# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_perylene-TBPA@290K
_database_code_depnum_ccdc_archive 'CCDC 1995103'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 Br4 O3, C20 H12'
_chemical_formula_sum            'C28 H12 Br4 O3'
_chemical_formula_weight         716.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.7182(4)
_cell_length_b                   9.1941(6)
_cell_length_c                   9.1951(6)
_cell_angle_alpha                66.644(6)
_cell_angle_beta                 73.063(5)
_cell_angle_gamma                84.331(5)
_cell_volume                     572.95(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    2163
_cell_measurement_theta_min      5.2390
_cell_measurement_theta_max      72.7940

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    8.838
_shelx_estimated_absorpt_T_min   0.130
_shelx_estimated_absorpt_T_max   0.790
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 0 0.1624
0 6 0 0.0120
0 -6 0 0.0106
0 2 6 0.0485
0 -2 -6 0.0500
-5 1 -1 0.1788
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.6299 -1.5115 -0.0072 0.2068 -0.3776 0.9026
0.2372 5.6151 0.3892 0.8064 0.5547 -0.2051
-0.0923 -5.5930 -0.3096 -0.8011 -0.5510 0.2337
-0.1358 2.4035 5.6590 -0.4738 0.8716 0.1259
0.0160 -2.3829 -5.7034 0.4721 -0.8686 -0.1504
-4.7850 1.1909 -0.8829 -0.1402 0.2549 -0.9568
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.642
_oxdiff_exptl_absorpt_empirical_full_max 3.263
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      290.00(10)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            3381
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.241
_diffrn_reflns_theta_max         72.813
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2213
_reflns_number_gt                1970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 TBPA is disordered about a centre of inversion in the ratio 1:1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1149P)²+0.4701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0069(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2213
_refine_ls_number_parameters     191
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4995(6) -0.4361(6) 0.6200(6) 0.0455(10) Uani 1 1 d . . . . .
C2 C 0.4996(8) -0.3728(9) 0.7330(8) 0.0668(15) Uani 1 1 d . . . . .
H2 H 0.445972 -0.429899 0.844339 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5797(9) -0.2228(9) 0.6828(11) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.577868 -0.181755 0.760870 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6588(9) -0.1392(7) 0.5221(11) 0.0736(18) Uani 1 1 d . . . . .
H4 H 0.712952 -0.041160 0.489897 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6601(7) -0.1975(7) 0.4052(8) 0.0591(13) Uani 1 1 d . . . . .
C6 C 0.7391(10) -0.1066(8) 0.2351(10) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.789328 -0.006826 0.202247 0.096 Uiso 1 1 calc R U . . .
C7 C 0.7410(11) -0.1658(10) 0.1212(9) 0.093(2) Uani 1 1 d . . . . .
H7 H 0.794096 -0.106110 0.010361 0.111 Uiso 1 1 calc R U . . .
C8 C 0.6642(10) -0.3161(9) 0.1667(7) 0.0765(18) Uani 1 1 d . . . . .
H8 H 0.667780 -0.353801 0.085820 0.092 Uiso 1 1 calc R U . . .
C9 C 0.5844(6) -0.4074(6) 0.3292(6) 0.0470(10) Uani 1 1 d . . . . .
C10 C 0.5806(6) -0.3492(5) 0.4518(6) 0.0448(9) Uani 1 1 d . . . . .
C11 C 1.1347(18) 0.6072(15) 0.1733(18) 0.072(3) Uani 0.5 1 d D . P . .
C12 C 1.0111(18) 0.3737(14) 0.280(2) 0.068(3) Uani 0.5 1 d D . P . .
C13 C 0.9955(6) 0.4215(6) 0.3994(6) 0.0488(11) Uani 1 1 d . . . . .
C14 C 0.9215(7) 0.3485(6) 0.5679(7) 0.0494(11) Uani 1 1 d . . . . .
C15 C 0.9255(6) 0.4262(6) 0.6684(6) 0.0503(11) Uani 1 1 d . . . . .
O1 O 1.2162(16) 0.7175(13) 0.0756(17) 0.046(3) Uani 0.5 1 d D U P . .
O2 O 1.0947(15) 0.4854(14) 0.1387(10) 0.085(3) Uani 0.5 1 d . . P . .
O3 O 0.9599(13) 0.2630(11) 0.2759(12) 0.052(3) Uani 0.5 1 d D U P . .
Br1 Br 0.81772(9) 0.14218(7) 0.65897(9) 0.0747(4) Uani 1 1 d . . . . .
Br2 Br 0.8151(3) 0.3247(3) 0.9122(2) 0.0675(5) Uani 0.5 1 d . . P . .
Br3 Br 1.0106(2) 0.6718(3) 0.7576(2) 0.0617(4) Uani 0.5 1 d . . P . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(7) . ?
C1 C10 1.406(7) . ?
C1 C9 1.477(7) 2_646 ?
C2 C3 1.413(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.347(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(10) . ?
C5 C10 1.430(7) . ?
C6 C7 1.355(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(7) . ?
C11 Br2 0.800(13) 2_766 ?
C11 O1 1.143(9) . ?
C11 C15 1.307(16) 2_766 ?
C11 O2 1.363(17) . ?
C12 Br3 0.697(14) 2_766 ?
C12 O3 1.146(9) . ?
C12 C13 1.306(18) . ?
C12 O2 1.321(18) . ?
C13 C14 1.383(8) . ?
C13 C15 1.406(7) 2_766 ?
C13 Br3 1.962(5) 2_766 ?
C14 C15 1.381(7) . ?
C14 Br1 1.895(5) . ?
C15 Br2 2.002(5) . ?
O1 Br2 0.436(9) 2_766 ?
O2 Br3 1.532(12) 2_766 ?
O2 Br2 1.775(12) 2_766 ?
O3 Br3 0.589(8) 2_766 ?

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
C2 C1 C10 119.1(5) . . ?
C2 C1 C9 121.7(5) . 2_646 ?
C10 C1 C9 119.2(4) . 2_646 ?
C1 C2 C3 121.2(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 C10 120.8(6) . . ?
C6 C5 C10 118.9(6) . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 C1 121.9(5) . 2_646 ?
C10 C9 C1 118.9(4) . 2_646 ?
C1 C10 C9 121.9(4) . . ?
C1 C10 C5 118.3(5) . . ?
C9 C10 C5 119.8(5) . . ?
Br2 C11 O1 16.2(8) 2_766 . ?
Br2 C11 C15 142.5(14) 2_766 2_766 ?
O1 C11 C15 126.8(13) . 2_766 ?
Br2 C11 O2 107.4(15) 2_766 . ?
O1 C11 O2 123.1(13) . . ?
C15 C11 O2 110.0(10) 2_766 . ?
Br3 C12 O3 24.6(7) 2_766 . ?
Br3 C12 C13 155.8(18) 2_766 . ?
O3 C12 C13 133.1(14) . . ?
Br3 C12 O2 93.6(18) 2_766 . ?
O3 C12 O2 117.7(15) . . ?
C13 C12 O2 109.1(10) . . ?
C12 C13 C14 131.5(7) . . ?
C12 C13 C15 108.6(7) . 2_766 ?
C14 C13 C15 119.8(4) . 2_766 ?
C12 C13 Br3 8.4(6) . 2_766 ?
C14 C13 Br3 123.7(4) . 2_766 ?
C15 C13 Br3 116.4(4) 2_766 2_766 ?
C15 C14 C13 119.7(5) . . ?
C15 C14 Br1 120.6(4) . . ?
C13 C14 Br1 119.7(4) . . ?
C11 C15 C14 134.5(7) 2_766 . ?
C11 C15 C13 105.0(7) 2_766 2_766 ?
C14 C15 C13 120.5(5) . 2_766 ?
C11 C15 Br2 14.1(5) 2_766 . ?
C14 C15 Br2 120.4(4) . . ?
C13 C15 Br2 119.1(4) 2_766 . ?
Br2 O1 C11 30.9(17) 2_766 . ?
C12 O2 C11 107.3(11) . . ?
C12 O2 Br3 27.0(7) . 2_766 ?
C11 O2 Br3 133.9(9) . 2_766 ?
C12 O2 Br2 132.7(9) . 2_766 ?
C11 O2 Br2 25.5(7) . 2_766 ?
Br3 O2 Br2 159.2(5) 2_766 2_766 ?
Br3 O3 C12 29.5(12) 2_766 . ?
C11 Br2 O2 47.1(10) 2_766 2_766 ?
C11 Br2 C15 23.4(10) 2_766 . ?
O2 Br2 C15 70.5(3) 2_766 . ?
O3 Br3 C12 125.9(18) 2_766 2_766 ?
O3 Br3 O2 169.8(11) 2_766 2_766 ?
C12 Br3 O2 59.4(13) 2_766 2_766 ?
O3 Br3 C13 112.0(11) 2_766 2_766 ?
C12 Br3 C13 15.8(13) 2_766 2_766 ?
O2 Br3 C13 74.4(3) 2_766 2_766 ?

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
C10 C1 C2 C3 -0.1(8) . . . . ?
C9 C1 C2 C3 -179.8(5) 2_646 . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C3 C4 C5 C10 -1.1(9) . . . . ?
C4 C5 C6 C7 179.4(6) . . . . ?
C10 C5 C6 C7 -1.3(10) . . . . ?
C5 C6 C7 C8 0.7(12) . . . . ?
C6 C7 C8 C9 0.1(12) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
C7 C8 C9 C1 179.0(6) . . . 2_646 ?
C2 C1 C10 C9 -179.7(4) . . . . ?
C9 C1 C10 C9 0.0(7) 2_646 . . . ?
C2 C1 C10 C5 -0.1(7) . . . . ?
C9 C1 C10 C5 179.6(4) 2_646 . . . ?
C8 C9 C10 C1 179.4(5) . . . . ?
C1 C9 C10 C1 0.0(7) 2_646 . . . ?
C8 C9 C10 C5 -0.3(7) . . . . ?
C1 C9 C10 C5 -179.6(4) 2_646 . . . ?
C4 C5 C10 C1 0.7(7) . . . . ?
C6 C5 C10 C1 -178.6(5) . . . . ?
C4 C5 C10 C9 -179.6(5) . . . . ?
C6 C5 C10 C9 1.0(7) . . . . ?
Br3 C12 C13 C14 23(5) 2_766 . . . ?
O3 C12 C13 C14 6(2) . . . . ?
O2 C12 C13 C14 -179.1(7) . . . . ?
Br3 C12 C13 C15 -159(4) 2_766 . . 2_766 ?
O3 C12 C13 C15 -175.6(16) . . . 2_766 ?
O2 C12 C13 C15 -0.2(13) . . . 2_766 ?
O3 C12 C13 Br3 -17(3) . . . 2_766 ?
O2 C12 C13 Br3 158(5) . . . 2_766 ?
C12 C13 C14 C15 178.9(9) . . . . ?
C15 C13 C14 C15 0.2(8) 2_766 . . . ?
Br3 C13 C14 C15 -177.2(3) 2_766 . . . ?
C12 C13 C14 Br1 -0.5(11) . . . . ?
C15 C13 C14 Br1 -179.3(3) 2_766 . . . ?
Br3 C13 C14 Br1 3.3(6) 2_766 . . . ?
C13 C14 C15 C11 178.0(9) . . . 2_766 ?
Br1 C14 C15 C11 -2.6(11) . . . 2_766 ?
C13 C14 C15 C13 -0.2(8) . . . 2_766 ?
Br1 C14 C15 C13 179.2(3) . . . 2_766 ?
C13 C14 C15 Br2 178.8(3) . . . . ?
Br1 C14 C15 Br2 -1.7(6) . . . . ?
C15 C11 O1 Br2 -168(3) 2_766 . . 2_766 ?
O2 C11 O1 Br2 16(3) . . . 2_766 ?
Br3 C12 O2 C11 172.1(13) 2_766 . . . ?
O3 C12 O2 C11 177.0(13) . . . . ?
C13 C12 O2 C11 0.9(15) . . . . ?
O3 C12 O2 Br3 4.9(6) . . . 2_766 ?
C13 C12 O2 Br3 -171(2) . . . 2_766 ?
Br3 C12 O2 Br2 172.0(10) 2_766 . . 2_766 ?
O3 C12 O2 Br2 176.9(10) . . . 2_766 ?
C13 C12 O2 Br2 0.7(18) . . . 2_766 ?
Br2 C11 O2 C12 -179.7(13) 2_766 . . . ?
O1 C11 O2 C12 175.6(15) . . . . ?
C15 C11 O2 C12 -1.2(15) 2_766 . . . ?
Br2 C11 O2 Br3 -174.8(10) 2_766 . . 2_766 ?
O1 C11 O2 Br3 -179.4(12) . . . 2_766 ?
C15 C11 O2 Br3 3.7(18) 2_766 . . 2_766 ?
O1 C11 O2 Br2 -4.6(9) . . . 2_766 ?
C15 C11 O2 Br2 178(2) 2_766 . . 2_766 ?
C13 C12 O3 Br3 163(3) . . . 2_766 ?
O2 C12 O3 Br3 -11.8(15) . . . 2_766 ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.123


_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_perylene-TBPA@150K
_database_code_depnum_ccdc_archive 'CCDC 1995104'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12, C8 Br4 O3'
_chemical_formula_sum            'C28 H12 Br4 O3'
_chemical_formula_weight         716.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9529(5)
_cell_length_b                   10.0251(4)
_cell_length_c                   12.5133(6)
_cell_angle_alpha                85.623(4)
_cell_angle_beta                 73.770(4)
_cell_angle_gamma                68.865(4)
_cell_volume                     1117.75(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4813
_cell_measurement_theta_min      3.6640
_cell_measurement_theta_max      72.9680

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    9.061
_shelx_estimated_absorpt_T_min   0.126
_shelx_estimated_absorpt_T_max   0.785
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.1545
-1 1 1 0.1851
1 1 0 0.0494
-1 -1 0 0.0330
1 0 1 0.0208
-1 0 -1 0.0068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 -0.9991 -0.9994 0.0970 -0.0526 0.1804
-1.0000 0.9995 0.9988 0.0040 0.0692 -0.3189
0.9989 0.9987 0.0009 -0.1473 0.1127 0.0475
-0.9989 -0.9987 -0.0009 0.1473 -0.1127 -0.0475
0.9984 -0.0005 0.9996 -0.1518 -0.0931 0.0491
-0.9984 0.0005 -0.9996 0.1518 0.0931 -0.0491
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.647
_oxdiff_exptl_absorpt_empirical_full_max 2.489
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            6455
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.680
_diffrn_reflns_theta_max         72.924
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4261
_reflns_number_gt                4011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4261
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.2354(3) 0.0339(3) 0.5026(2) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.1230(3) 0.0100(3) 0.3755(2) 0.0273(5) Uani 1 1 d . . . . .
O3 O 0.0405(3) 0.0273(3) 0.2235(2) 0.0323(6) Uani 1 1 d . . . . .
Br1 Br 0.41669(4) 0.25221(4) 0.44508(3) 0.03070(13) Uani 1 1 d . . . . .
Br2 Br 0.44616(4) 0.47229(4) 0.23764(3) 0.03042(13) Uani 1 1 d . . . . .
Br3 Br 0.30168(4) 0.46890(4) 0.03305(3) 0.02877(13) Uani 1 1 d . . . . .
Br4 Br 0.09371(4) 0.26973(4) 0.04960(3) 0.02686(12) Uani 1 1 d . . . . .
C1 C 0.2059(4) 0.0705(4) 0.4163(3) 0.0247(7) Uani 1 1 d . . . . .
C2 C 0.2417(4) 0.1750(3) 0.3340(3) 0.0204(6) Uani 1 1 d . . . . .
C3 C 0.3246(4) 0.2610(4) 0.3318(3) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.3386(4) 0.3511(3) 0.2422(3) 0.0209(6) Uani 1 1 d . . . . .
C5 C 0.2727(4) 0.3529(3) 0.1564(3) 0.0208(6) Uani 1 1 d . . . . .
C6 C 0.1888(4) 0.2653(4) 0.1604(3) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.1766(4) 0.1767(3) 0.2498(3) 0.0198(6) Uani 1 1 d . . . . .
C8 C 0.1035(4) 0.0683(4) 0.2739(3) 0.0243(7) Uani 1 1 d . . . . .
C9 C -0.0128(4) 0.4016(3) 0.5892(3) 0.0217(7) Uani 1 1 d . . . . .
C10 C -0.0217(4) 0.3064(4) 0.6752(3) 0.0298(8) Uani 1 1 d . . . . .
H10 H -0.070031 0.240511 0.674091 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0395(5) 0.3055(4) 0.7638(3) 0.0349(9) Uani 1 1 d . . . . .
H11 H 0.031801 0.239306 0.821617 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1095(4) 0.3981(4) 0.7677(3) 0.0342(9) Uani 1 1 d . . . . .
H12 H 0.149881 0.396596 0.828362 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1226(4) 0.4971(4) 0.6819(3) 0.0266(7) Uani 1 1 d . . . . .
C14 C 0.1970(4) 0.5928(5) 0.6838(3) 0.0358(9) Uani 1 1 d . . . . .
H14 H 0.238584 0.591652 0.743748 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2096(4) 0.6867(5) 0.6002(3) 0.0359(9) Uani 1 1 d . . . . .
H15 H 0.259007 0.751297 0.602531 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1497(4) 0.6883(4) 0.5106(3) 0.0311(8) Uani 1 1 d . . . . .
H16 H 0.160032 0.754266 0.452978 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0765(4) 0.5972(4) 0.5037(3) 0.0233(7) Uani 1 1 d . . . . .
C18 C 0.0608(3) 0.4987(4) 0.5913(3) 0.0208(6) Uani 1 1 d . . . . .
C19 C 0.4613(4) -0.0869(3) 0.0926(3) 0.0215(6) Uani 1 1 d . . . . .
C20 C 0.4278(4) -0.1704(4) 0.1824(3) 0.0261(7) Uani 1 1 d . . . . .
H20 H 0.365272 -0.222584 0.181162 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4837(4) -0.1799(4) 0.2749(3) 0.0305(8) Uani 1 1 d . . . . .
H21 H 0.457647 -0.237044 0.335584 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5757(4) -0.1076(4) 0.2784(3) 0.0299(8) Uani 1 1 d . . . . .
H22 H 0.613273 -0.114676 0.341317 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6147(4) -0.0224(4) 0.1884(3) 0.0246(7) Uani 1 1 d . . . . .
C24 C 0.7135(4) 0.0498(4) 0.1906(3) 0.0306(8) Uani 1 1 d . . . . .
H24 H 0.752871 0.041406 0.252714 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7516(4) 0.1314(4) 0.1028(3) 0.0339(8) Uani 1 1 d . . . . .
H25 H 0.817643 0.179573 0.104144 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6939(4) 0.1442(4) 0.0110(3) 0.0284(8) Uani 1 1 d . . . . .
H26 H 0.721437 0.201751 -0.048891 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5978(4) 0.0754(4) 0.0047(3) 0.0226(7) Uani 1 1 d . . . . .
C28 C 0.5571(4) -0.0103(3) 0.0947(3) 0.0209(6) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.194(4) . ?
O2 C8 1.393(4) . ?
O2 C1 1.397(4) . ?
O3 C8 1.186(4) . ?
Br1 C3 1.872(3) . ?
Br2 C4 1.875(3) . ?
Br3 C5 1.881(3) . ?
Br4 C6 1.874(3) . ?
C1 C2 1.477(4) . ?
C2 C7 1.379(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.404(5) . ?
C6 C7 1.380(4) . ?
C7 C8 1.482(4) . ?
C9 C10 1.389(5) . ?
C9 C18 1.419(5) . ?
C9 C17 1.469(5) 2_566 ?
C10 C11 1.403(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(6) . ?
C13 C18 1.429(5) . ?
C14 C15 1.363(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.432(5) . ?
C19 C20 1.387(5) . ?
C19 C28 1.429(5) . ?
C19 C27 1.474(5) 2_655 ?
C20 C21 1.401(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(5) . ?
C23 C28 1.422(5) . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.421(5) . ?

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 O2 C1 110.4(3) . . ?
O1 C1 O2 120.7(3) . . ?
O1 C1 C2 132.4(4) . . ?
O2 C1 C2 106.9(3) . . ?
C7 C2 C3 121.3(3) . . ?
C7 C2 C1 107.9(3) . . ?
C3 C2 C1 130.8(3) . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 Br1 120.4(2) . . ?
C4 C3 Br1 121.8(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 Br2 119.2(3) . . ?
C5 C4 Br2 119.9(2) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 Br3 119.9(2) . . ?
C6 C5 Br3 119.7(2) . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 Br4 120.8(3) . . ?
C5 C6 Br4 121.4(2) . . ?
C2 C7 C6 121.8(3) . . ?
C2 C7 C8 108.0(3) . . ?
C6 C7 C8 130.2(3) . . ?
O3 C8 O2 120.9(3) . . ?
O3 C8 C7 132.3(3) . . ?
O2 C8 C7 106.7(3) . . ?
C10 C9 C18 118.8(3) . . ?
C10 C9 C17 121.5(3) . 2_566 ?
C18 C9 C17 119.7(3) . 2_566 ?
C9 C10 C11 121.3(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 C18 119.6(3) . . ?
C12 C13 C18 119.3(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 122.1(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C9 122.5(3) . 2_566 ?
C18 C17 C9 118.9(3) . 2_566 ?
C9 C18 C13 119.5(3) . . ?
C9 C18 C17 121.4(3) . . ?
C13 C18 C17 119.1(3) . . ?
C20 C19 C28 118.6(3) . . ?
C20 C19 C27 122.1(3) . 2_655 ?
C28 C19 C27 119.2(3) . 2_655 ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 C28 120.1(3) . . ?
C24 C23 C28 119.8(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 C19 122.1(3) . 2_655 ?
C28 C27 C19 119.3(3) . 2_655 ?
C27 C28 C23 119.4(3) . . ?
C27 C28 C19 121.5(3) . . ?
C23 C28 C19 119.1(3) . . ?

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
C8 O2 C1 O1 -179.6(3) . . . . ?
C8 O2 C1 C2 0.0(4) . . . . ?
O1 C1 C2 C7 -178.9(4) . . . . ?
O2 C1 C2 C7 1.7(4) . . . . ?
O1 C1 C2 C3 1.5(7) . . . . ?
O2 C1 C2 C3 -177.9(3) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C7 C2 C3 Br1 -178.0(2) . . . . ?
C1 C2 C3 Br1 1.5(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
Br1 C3 C4 C5 178.0(2) . . . . ?
C2 C3 C4 Br2 178.6(2) . . . . ?
Br1 C3 C4 Br2 -2.5(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
Br2 C4 C5 C6 -178.4(2) . . . . ?
C3 C4 C5 Br3 -177.0(2) . . . . ?
Br2 C4 C5 Br3 3.5(4) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
Br3 C5 C6 C7 176.8(2) . . . . ?
C4 C5 C6 Br4 177.9(2) . . . . ?
Br3 C5 C6 Br4 -4.0(4) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 179.3(3) . . . . ?
C3 C2 C7 C8 177.1(3) . . . . ?
C1 C2 C7 C8 -2.5(4) . . . . ?
C5 C6 C7 C2 1.3(5) . . . . ?
Br4 C6 C7 C2 -177.9(2) . . . . ?
C5 C6 C7 C8 -176.5(3) . . . . ?
Br4 C6 C7 C8 4.4(5) . . . . ?
C1 O2 C8 O3 177.3(3) . . . . ?
C1 O2 C8 C7 -1.5(4) . . . . ?
C2 C7 C8 O3 -176.0(4) . . . . ?
C6 C7 C8 O3 1.9(7) . . . . ?
C2 C7 C8 O2 2.5(4) . . . . ?
C6 C7 C8 O2 -179.5(3) . . . . ?
C18 C9 C10 C11 0.5(5) . . . . ?
C17 C9 C10 C11 179.9(3) 2_566 . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 -179.0(4) . . . . ?
C11 C12 C13 C18 0.2(5) . . . . ?
C12 C13 C14 C15 179.5(4) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C15 C16 C17 C9 179.7(3) . . . 2_566 ?
C10 C9 C18 C13 -0.6(5) . . . . ?
C17 C9 C18 C13 -180.0(3) 2_566 . . . ?
C10 C9 C18 C17 178.5(3) . . . . ?
C17 C9 C18 C17 -0.9(5) 2_566 . . . ?
C14 C13 C18 C9 179.5(3) . . . . ?
C12 C13 C18 C9 0.2(5) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
C12 C13 C18 C17 -178.9(3) . . . . ?
C16 C17 C18 C9 -179.8(3) . . . . ?
C9 C17 C18 C9 0.9(5) 2_566 . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C9 C17 C18 C13 180.0(3) 2_566 . . . ?
C28 C19 C20 C21 0.8(5) . . . . ?
C27 C19 C20 C21 -179.6(3) 2_655 . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -178.3(3) . . . . ?
C21 C22 C23 C28 0.7(5) . . . . ?
C22 C23 C24 C25 179.5(3) . . . . ?
C28 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C25 C26 C27 C19 -179.0(3) . . . 2_655 ?
C26 C27 C28 C23 0.5(5) . . . . ?
C19 C27 C28 C23 179.6(3) 2_655 . . . ?
C26 C27 C28 C19 -178.5(3) . . . . ?
C19 C27 C28 C19 0.6(5) 2_655 . . . ?
C22 C23 C28 C27 -179.8(3) . . . . ?
C24 C23 C28 C27 -0.7(5) . . . . ?
C22 C23 C28 C19 -0.8(5) . . . . ?
C24 C23 C28 C19 178.2(3) . . . . ?
C20 C19 C28 C27 179.0(3) . . . . ?
C27 C19 C28 C27 -0.6(5) 2_655 . . . ?
C20 C19 C28 C23 0.0(5) . . . . ?
C27 C19 C28 C23 -179.6(3) 2_655 . . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.150


_exptl_crystal_recrystallization_method 'Vapour deposition'
