##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2024-02-01
_journal_date_accepted     2024-03-03
_journal_name_full     'IUCrData'
_journal_year     2024
_journal_volume     9
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314624002074
_journal_coeditor_code     HB4462
_publ_contact_author_name     'G.Jerald Maria Antony'
_publ_contact_author_address
;
      Department of Chemistry
      National College
      Thiruchirappalli, Tamil Nadu
      INDIA
;
_publ_contact_author_email     'jerelewin.mine@gmail.com '
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
10-Bromo-N,N-diphenylanthracen-9-amine
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'K. Sureshkumar' ?
;
Department of Chemistry
National College
Thiruchirappalli
Tamil Nadu
India
(Affiliated to Bharathidasan University, Tiruchirappalli)
;
    'Themmila Khamrang' ?
;
Department of Chemistry
Dhanamanjuri University
Manipur 795 001
India
;
    'Madhukar Hemamalini' ?
;
Department of Chemistry
Mother Teresa Women's University
Kodaikanal
Tamil Nadu, India
;
    'Dhandayutham Saravanan' ?
;
Department of Chemistry
National College
Thiruchirappalli
Tamil Nadu, India
(Affiliated to Bharathidasan University, Tiruchirappalli)
;
    'G. Jerald Maria Antony' ?
;
Department of Chemistry
National College
Thiruchirappalli
Tamil Nadu, India
(Affiliated to Bharathidasan University, Tiruchirappalli)
;
_publ_section_synopsis
;
There are no significant π--π or C---H...π interactions in the extended
structure of the title compound.
;
data_I
_audit_creation_method     'SHELXL-2018/3'
_chemical_name_systematic
;
10-Bromo-N,N-diphenylanthracen-9-amine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H18 Br N'
_chemical_formula_sum     'C26 H18 Br N'
_chemical_formula_iupac     'C26 H18 Br N'
_chemical_formula_weight     424.32
_chemical_melting_point     ?
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c a'
_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     8.4890(12)
_cell_length_b     16.400(2)
_cell_length_c     27.936(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3889.3(9)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     9307
_cell_measurement_theta_min     3.477
_cell_measurement_theta_max     26.359
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.370
_exptl_crystal_size_mid     0.320
_exptl_crystal_size_min     0.290
_exptl_crystal_density_diffrn     1.449
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1728
_exptl_absorpt_coefficient_mu     2.125
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_absorpt_correction_T_min     0.5069
_exptl_absorpt_correction_T_max     0.5778
_diffrn_ambient_temperature     293(2)
_diffrn_source     'fine-focus sealed tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Agilent Xcalibur, Atlas, Gemini'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9307
_diffrn_reflns_av_R_equivalents     0.0440
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_theta_min     3.477
_diffrn_reflns_theta_max     26.359
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -34
_diffrn_reflns_limit_l_max     33
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
All the H atoms were positioned geometrically (C---H = 0.93 A°) and
refined using a riding model with Uiso(H) = 1.2 Ueq(C).
;
_reflns_number_total     3958
_reflns_number_gt     2511
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0993
_refine_ls_R_factor_gt     0.0525
_refine_ls_wR_factor_gt     0.0886
_refine_ls_wR_factor_ref     0.1094
_refine_ls_goodness_of_fit_ref     1.077
_refine_ls_restrained_S_all     1.077
_refine_ls_number_reflns     3958
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.324
_refine_diff_density_min     -0.448
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2018)
;
_refine_ls_extinction_coef     0.0053(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
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 1.03399(6) 0.27738(3) 0.45892(2) 0.0636(2) Uani d 1 . .
    N N1 0.7773(3) 0.45829(17) 0.63518(9) 0.0375(7) Uani d 1 . .
    C C15 0.6336(4) 0.43220(19) 0.65522(12) 0.0320(8) Uani d 1 . .
    C C14 0.8370(4) 0.4150(2) 0.59378(12) 0.0343(8) Uani d 1 . .
    C C8 0.9751(4) 0.2977(2) 0.55873(13) 0.0348(9) Uani d 1 . .
    C C6 0.8719(4) 0.4056(2) 0.50658(12) 0.0358(8) Uani d 1 . .
    C C16 0.5297(4) 0.3848(2) 0.62905(13) 0.0391(9) Uani d 1 . .
    H H13 0.553092 0.372536 0.597332 0.047 Uiso calc 1 . .
    C C21 0.8715(4) 0.5215(2) 0.65491(11) 0.0351(8) Uani d 1 . .
    C C7 0.9532(4) 0.3325(2) 0.51364(12) 0.0373(9) Uani d 1 . .
    C C13 0.9143(4) 0.3399(2) 0.60012(12) 0.0349(8) Uani d 1 . .
    C C5 0.8115(4) 0.4480(2) 0.54798(11) 0.0346(8) Uani d 1 . .
    C C26 1.0326(4) 0.5107(2) 0.66114(12) 0.0392(9) Uani d 1 . .
    H H23 1.079724 0.462083 0.651752 0.047 Uiso calc 1 . .
    C C20 0.5938(4) 0.4510(3) 0.70287(12) 0.0484(10) Uani d 1 . .
    H H17 0.660305 0.483083 0.721415 0.058 Uiso calc 1 . .
    C C12 0.9361(4) 0.3048(2) 0.64666(13) 0.0414(9) Uani d 1 . .
    H H24 0.896293 0.331417 0.673439 0.050 Uiso calc 1 . .
    C C9 1.0548(4) 0.2222(2) 0.56713(15) 0.0490(10) Uani d 1 . .
    H H27 1.094870 0.193335 0.541178 0.059 Uiso calc 1 . .
    C C1 0.8415(4) 0.4411(2) 0.46022(12) 0.0453(10) Uani d 1 . .
    H H6 0.880669 0.415718 0.432949 0.054 Uiso calc 1 . .
    C C17 0.3931(4) 0.3554(2) 0.64880(14) 0.0486(10) Uani d 1 . .
    H H14 0.326265 0.322997 0.630532 0.058 Uiso calc 1 . .
    C C4 0.7233(4) 0.5212(2) 0.54110(13) 0.0445(9) Uani d 1 . .
    H H3 0.683742 0.549023 0.567501 0.053 Uiso calc 1 . .
    C C19 0.4559(4) 0.4214(3) 0.72170(14) 0.0567(12) Uani d 1 . .
    H H16 0.430422 0.434191 0.753200 0.068 Uiso calc 1 . .
    C C18 0.3540(4) 0.3736(2) 0.69575(13) 0.0505(10) Uani d 1 . .
    H H15 0.261406 0.353978 0.709322 0.061 Uiso calc 1 . .
    C C3 0.6966(4) 0.5506(2) 0.49646(14) 0.0534(10) Uani d 1 . .
    H H4 0.637559 0.597837 0.492550 0.064 Uiso calc 1 . .
    C C11 1.0136(4) 0.2338(2) 0.65207(15) 0.0500(10) Uani d 1 . .
    H H25 1.027900 0.212476 0.682598 0.060 Uiso calc 1 . .
    C C10 1.0736(5) 0.1912(3) 0.61196(16) 0.0559(11) Uani d 1 . .
    H H26 1.126037 0.142003 0.616256 0.067 Uiso calc 1 . .
    C C25 1.1231(5) 0.5716(2) 0.68114(13) 0.0506(10) Uani d 1 . .
    H H22 1.230573 0.563347 0.685389 0.061 Uiso calc 1 . .
    C C2 0.7577(4) 0.5101(3) 0.45570(14) 0.0526(11) Uani d 1 . .
    H H5 0.739522 0.531558 0.425392 0.063 Uiso calc 1 . .
    C C22 0.8063(5) 0.5955(2) 0.66815(14) 0.0603(12) Uani d 1 . .
    H H19 0.699330 0.604758 0.663454 0.072 Uiso calc 1 . .
    C C24 1.0571(6) 0.6439(3) 0.69480(17) 0.0678(14) Uani d 1 . .
    H H21 1.118793 0.684722 0.708352 0.081 Uiso calc 1 . .
    C C23 0.8986(6) 0.6554(3) 0.68822(18) 0.0793(15) Uani d 1 . .
    H H20 0.852705 0.704461 0.697454 0.095 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C7 . 1.903(3) ?
    N1 C15 . 1.409(4) ?
    N1 C21 . 1.420(4) ?
    N1 C14 . 1.449(4) ?
    C15 C16 . 1.385(4) ?
    C15 C20 . 1.408(4) ?
    C14 C5 . 1.406(4) ?
    C14 C13 . 1.406(5) ?
    C8 C7 . 1.395(5) ?
    C8 C9 . 1.431(5) ?
    C8 C13 . 1.443(4) ?
    C6 C7 . 1.398(5) ?
    C6 C1 . 1.443(4) ?
    C6 C5 . 1.444(4) ?
    C16 C17 . 1.371(5) ?
    C16 H13 . 0.9300 ?
    C21 C22 . 1.384(4) ?
    C21 C26 . 1.390(5) ?
    C13 C12 . 1.434(5) ?
    C5 C4 . 1.428(5) ?
    C26 C25 . 1.378(5) ?
    C26 H23 . 0.9300 ?
    C20 C19 . 1.372(5) ?
    C20 H17 . 0.9300 ?
    C12 C11 . 1.345(5) ?
    C12 H24 . 0.9300 ?
    C9 C10 . 1.360(5) ?
    C9 H27 . 0.9300 ?
    C1 C2 . 1.342(5) ?
    C1 H6 . 0.9300 ?
    C17 C18 . 1.386(5) ?
    C17 H14 . 0.9300 ?
    C4 C3 . 1.356(5) ?
    C4 H3 . 0.9300 ?
    C19 C18 . 1.374(5) ?
    C19 H16 . 0.9300 ?
    C18 H15 . 0.9300 ?
    C3 C2 . 1.416(5) ?
    C3 H4 . 0.9300 ?
    C11 C10 . 1.415(5) ?
    C11 H25 . 0.9300 ?
    C10 H26 . 0.9300 ?
    C25 C24 . 1.366(5) ?
    C25 H22 . 0.9300 ?
    C2 H5 . 0.9300 ?
    C22 C23 . 1.376(5) ?
    C22 H19 . 0.9300 ?
    C24 C23 . 1.372(6) ?
    C24 H21 . 0.9300 ?
    C23 H20 . 0.9300 ?
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
    C15 N1 C21 . . 123.7(3) ?
    C15 N1 C14 . . 118.1(3) ?
    C21 N1 C14 . . 118.1(3) ?
    C16 C15 C20 . . 118.0(3) ?
    C16 C15 N1 . . 120.8(3) ?
    C20 C15 N1 . . 121.2(3) ?
    C5 C14 C13 . . 121.6(3) ?
    C5 C14 N1 . . 118.9(3) ?
    C13 C14 N1 . . 119.5(3) ?
    C7 C8 C9 . . 124.4(3) ?
    C7 C8 C13 . . 118.7(3) ?
    C9 C8 C13 . . 116.9(3) ?
    C7 C6 C1 . . 124.2(3) ?
    C7 C6 C5 . . 118.4(3) ?
    C1 C6 C5 . . 117.4(3) ?
    C17 C16 C15 . . 121.6(3) ?
    C17 C16 H13 . . 119.2 ?
    C15 C16 H13 . . 119.2 ?
    C22 C21 C26 . . 118.1(3) ?
    C22 C21 N1 . . 121.2(3) ?
    C26 C21 N1 . . 120.7(3) ?
    C8 C7 C6 . . 122.9(3) ?
    C8 C7 Br1 . . 118.9(3) ?
    C6 C7 Br1 . . 118.1(3) ?
    C14 C13 C12 . . 121.7(3) ?
    C14 C13 C8 . . 119.0(3) ?
    C12 C13 C8 . . 119.2(3) ?
    C14 C5 C4 . . 121.8(3) ?
    C14 C5 C6 . . 119.3(3) ?
    C4 C5 C6 . . 118.9(3) ?
    C25 C26 C21 . . 120.5(3) ?
    C25 C26 H23 . . 119.8 ?
    C21 C26 H23 . . 119.8 ?
    C19 C20 C15 . . 119.4(4) ?
    C19 C20 H17 . . 120.3 ?
    C15 C20 H17 . . 120.3 ?
    C11 C12 C13 . . 120.8(4) ?
    C11 C12 H24 . . 119.6 ?
    C13 C12 H24 . . 119.6 ?
    C10 C9 C8 . . 121.9(4) ?
    C10 C9 H27 . . 119.0 ?
    C8 C9 H27 . . 119.0 ?
    C2 C1 C6 . . 121.3(4) ?
    C2 C1 H6 . . 119.3 ?
    C6 C1 H6 . . 119.3 ?
    C16 C17 C18 . . 120.5(4) ?
    C16 C17 H14 . . 119.7 ?
    C18 C17 H14 . . 119.7 ?
    C3 C4 C5 . . 120.6(3) ?
    C3 C4 H3 . . 119.7 ?
    C5 C4 H3 . . 119.7 ?
    C20 C19 C18 . . 122.4(3) ?
    C20 C19 H16 . . 118.8 ?
    C18 C19 H16 . . 118.8 ?
    C19 C18 C17 . . 118.1(4) ?
    C19 C18 H15 . . 120.9 ?
    C17 C18 H15 . . 120.9 ?
    C4 C3 C2 . . 120.8(4) ?
    C4 C3 H4 . . 119.6 ?
    C2 C3 H4 . . 119.6 ?
    C12 C11 C10 . . 120.9(4) ?
    C12 C11 H25 . . 119.5 ?
    C10 C11 H25 . . 119.5 ?
    C9 C10 C11 . . 120.2(4) ?
    C9 C10 H26 . . 119.9 ?
    C11 C10 H26 . . 119.9 ?
    C24 C25 C26 . . 120.9(4) ?
    C24 C25 H22 . . 119.5 ?
    C26 C25 H22 . . 119.5 ?
    C1 C2 C3 . . 120.9(4) ?
    C1 C2 H5 . . 119.6 ?
    C3 C2 H5 . . 119.6 ?
    C23 C22 C21 . . 120.5(4) ?
    C23 C22 H19 . . 119.8 ?
    C21 C22 H19 . . 119.8 ?
    C25 C24 C23 . . 119.0(4) ?
    C25 C24 H21 . . 120.5 ?
    C23 C24 H21 . . 120.5 ?
    C24 C23 C22 . . 121.0(4) ?
    C24 C23 H20 . . 119.5 ?
    C22 C23 H20 . . 119.5 ?
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
    C21 N1 C15 C16 . . . . 164.7(3) ?
    C14 N1 C15 C16 . . . . -19.2(5) ?
    C21 N1 C15 C20 . . . . -17.6(5) ?
    C14 N1 C15 C20 . . . . 158.5(3) ?
    C15 N1 C14 C5 . . . . 98.7(4) ?
    C21 N1 C14 C5 . . . . -84.9(4) ?
    C15 N1 C14 C13 . . . . -79.2(4) ?
    C21 N1 C14 C13 . . . . 97.2(4) ?
    C20 C15 C16 C17 . . . . -1.1(5) ?
    N1 C15 C16 C17 . . . . 176.6(3) ?
    C15 N1 C21 C22 . . . . -48.2(5) ?
    C14 N1 C21 C22 . . . . 135.6(4) ?
    C15 N1 C21 C26 . . . . 132.2(3) ?
    C14 N1 C21 C26 . . . . -43.9(4) ?
    C9 C8 C7 C6 . . . . 178.6(3) ?
    C13 C8 C7 C6 . . . . -1.4(5) ?
    C9 C8 C7 Br1 . . . . -0.2(5) ?
    C13 C8 C7 Br1 . . . . 179.7(2) ?
    C1 C6 C7 C8 . . . . -177.1(3) ?
    C5 C6 C7 C8 . . . . 1.6(5) ?
    C1 C6 C7 Br1 . . . . 1.7(4) ?
    C5 C6 C7 Br1 . . . . -179.5(2) ?
    C5 C14 C13 C12 . . . . -178.0(3) ?
    N1 C14 C13 C12 . . . . -0.2(5) ?
    C5 C14 C13 C8 . . . . 2.9(5) ?
    N1 C14 C13 C8 . . . . -179.2(3) ?
    C7 C8 C13 C14 . . . . -0.8(5) ?
    C9 C8 C13 C14 . . . . 179.1(3) ?
    C7 C8 C13 C12 . . . . -179.9(3) ?
    C9 C8 C13 C12 . . . . 0.0(5) ?
    C13 C14 C5 C4 . . . . 175.4(3) ?
    N1 C14 C5 C4 . . . . -2.5(5) ?
    C13 C14 C5 C6 . . . . -2.7(5) ?
    N1 C14 C5 C6 . . . . 179.4(3) ?
    C7 C6 C5 C14 . . . . 0.4(5) ?
    C1 C6 C5 C14 . . . . 179.3(3) ?
    C7 C6 C5 C4 . . . . -177.7(3) ?
    C1 C6 C5 C4 . . . . 1.1(5) ?
    C22 C21 C26 C25 . . . . 1.7(5) ?
    N1 C21 C26 C25 . . . . -178.8(3) ?
    C16 C15 C20 C19 . . . . 0.6(5) ?
    N1 C15 C20 C19 . . . . -177.2(3) ?
    C14 C13 C12 C11 . . . . -178.4(3) ?
    C8 C13 C12 C11 . . . . 0.6(5) ?
    C7 C8 C9 C10 . . . . 179.6(4) ?
    C13 C8 C9 C10 . . . . -0.3(5) ?
    C7 C6 C1 C2 . . . . 177.6(3) ?
    C5 C6 C1 C2 . . . . -1.2(5) ?
    C15 C16 C17 C18 . . . . 0.9(6) ?
    C14 C5 C4 C3 . . . . -178.2(3) ?
    C6 C5 C4 C3 . . . . 0.0(5) ?
    C15 C20 C19 C18 . . . . 0.1(6) ?
    C20 C19 C18 C17 . . . . -0.3(6) ?
    C16 C17 C18 C19 . . . . -0.2(6) ?
    C5 C4 C3 C2 . . . . -1.0(6) ?
    C13 C12 C11 C10 . . . . -0.9(6) ?
    C8 C9 C10 C11 . . . . 0.1(6) ?
    C12 C11 C10 C9 . . . . 0.6(6) ?
    C21 C26 C25 C24 . . . . -0.6(6) ?
    C6 C1 C2 C3 . . . . 0.2(6) ?
    C4 C3 C2 C1 . . . . 0.9(6) ?
    C26 C21 C22 C23 . . . . -1.9(6) ?
    N1 C21 C22 C23 . . . . 178.5(4) ?
    C26 C25 C24 C23 . . . . -0.2(7) ?
    C25 C24 C23 C22 . . . . -0.1(7) ?
    C21 C22 C23 C24 . . . . 1.1(7) ?
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
    C16 H13 Br1 4_456 0.93 2.92 3.621(3) 133 yes
_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     0.507
_shelx_estimated_absorpt_T_max     0.578
