# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2045679'
loop_
_audit_author_name
_audit_author_address
'hao liu'
;Jilin university
China
;
_audit_update_record             
;
2020-11-21 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Br2 F2 N2 O2'
_chemical_formula_sum            'C20 H12 Br2 F2 N2 O2'
_chemical_formula_weight         510.14
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   4.9455(14)
_cell_length_b                   20.946(6)
_cell_length_c                   8.884(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.940(12)
_cell_angle_gamma                90
_cell_volume                     920.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3233
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10647
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1524
_reflns_number_total             2063
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.086
_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)+(0.0297P)²+1.3849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C10(H10), C12(H12), C13(H13), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.42254(9) 0.51634(2) 0.22149(5) 0.05030(17) Uani 1 1 d . . . . .
F1 F -0.2949(5) 0.75319(12) 0.6057(3) 0.0560(7) Uani 1 1 d . . . . .
O1 O 0.4304(5) 0.64000(13) 0.4243(4) 0.0519(8) Uani 1 1 d . . . . .
C4 C 0.1819(7) 0.50878(17) 0.3853(4) 0.0318(8) Uani 1 1 d . . . . .
N1 N -0.0048(5) 0.67392(13) 0.4310(4) 0.0317(7) Uani 1 1 d . . . . .
H1 H -0.174047 0.660966 0.430750 0.038 Uiso 1 1 calc R . . . .
C6 C -0.0948(7) 0.55198(16) 0.5794(4) 0.0300(8) Uani 1 1 d . . . . .
H6 H -0.159665 0.587409 0.634974 0.036 Uiso 1 1 calc R . . . .
C7 C 0.0877(7) 0.56213(16) 0.4630(4) 0.0299(8) Uani 1 1 d . . . . .
C8 C 0.0424(6) 0.74070(16) 0.4260(4) 0.0276(8) Uani 1 1 d . . . . .
C9 C 0.1884(7) 0.62897(17) 0.4362(4) 0.0314(8) Uani 1 1 d . . . . .
C10 C 0.2341(7) 0.76824(18) 0.3329(5) 0.0374(9) Uani 1 1 d . . . . .
H10 H 0.341397 0.742204 0.269879 0.045 Uiso 1 1 calc R . . . .
C11 C -0.1104(7) 0.78040(18) 0.5146(4) 0.0350(9) Uani 1 1 d . . . . .
C12 C 0.1110(9) 0.8721(2) 0.4231(6) 0.0537(12) Uani 1 1 d . . . . .
H12 H 0.135610 0.917115 0.421833 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2669(9) 0.8341(2) 0.3331(5) 0.0482(11) Uani 1 1 d . . . . .
H13 H 0.398444 0.853075 0.270444 0.058 Uiso 1 1 calc R . . . .
C15 C -0.0806(9) 0.8457(2) 0.5151(5) 0.0497(11) Uani 1 1 d . . . . .
H15 H -0.189267 0.871866 0.577154 0.060 Uiso 1 1 calc R . . . .


_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
Br1 C4 1.901(4) . ?
F1 C11 1.355(4) . ?
O1 C9 1.226(4) . ?
C4 C6 1.381(5) 3_566 ?
C4 C7 1.397(5) . ?
N1 C8 1.419(4) . ?
N1 C9 1.341(4) . ?
C6 C7 1.400(5) . ?
C7 C9 1.506(5) . ?
C8 C10 1.393(5) . ?
C8 C11 1.379(5) . ?
C10 C13 1.390(5) . ?
C11 C15 1.376(6) . ?
C12 C13 1.374(6) . ?
C12 C15 1.378(6) . ?

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 C4 Br1 116.9(3) 3_566 . ?
C6 C4 C7 121.1(3) 3_566 . ?
C7 C4 Br1 122.0(3) . . ?
C9 N1 C8 125.2(3) . . ?
C4 C6 C7 121.0(3) 3_566 . ?
C4 C7 C6 117.9(3) . . ?
C4 C7 C9 123.5(3) . . ?
C6 C7 C9 118.5(3) . . ?
C10 C8 N1 122.7(3) . . ?
C11 C8 N1 119.0(3) . . ?
C11 C8 C10 118.3(3) . . ?
O1 C9 N1 124.1(3) . . ?
O1 C9 C7 121.0(3) . . ?
N1 C9 C7 114.9(3) . . ?
C13 C10 C8 119.4(4) . . ?
F1 C11 C8 117.9(3) . . ?
F1 C11 C15 119.3(3) . . ?
C15 C11 C8 122.8(4) . . ?
C13 C12 C15 120.7(4) . . ?
C12 C13 C10 120.6(4) . . ?
C11 C15 C12 118.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2045680'
loop_
_audit_author_name
_audit_author_address
'hao liu'
;Jilin university
China
;
_audit_update_record             
;
2020-11-21 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C20 H12 Br2 F2 N2 O2'
_chemical_formula_sum            'C20 H12 Br2 F2 N2 O2'
_chemical_formula_weight         510.13
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   4.9177(3)
_cell_length_b                   9.0079(6)
_cell_length_c                   10.8617(6)
_cell_angle_alpha                73.100(3)
_cell_angle_beta                 86.036(2)
_cell_angle_gamma                88.774(3)
_cell_volume                     459.27(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.48
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.8443
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             249.5850
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10029
_diffrn_reflns_theta_full        27.4868
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.48
_diffrn_ambient_temperature      151.71
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.961
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                3686
_reflns_number_total             4124
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.9307
_refine_diff_density_min         -0.6476
_refine_diff_density_rms         0.1310
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_d_res_high            0.7699
_refine_ls_d_res_low             5.8471
_refine_ls_goodness_of_fit_ref   1.0363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.0363
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+1.9775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1661
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C7(H7), C11(H11), C18(H18), C19(H19), C22(H22), C23(H23),
 C26(H26), C27(H27), C28(H28), C31(H31)
;
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_refinement_flags_posn
Br1 Br 0.11951(7) 0.04449(6) 0.77650(6) 0.0523(3) Uani 1.000000 .
Br2 Br 0.99188(7) -0.53057(6) 0.87250(6) 0.0523(3) Uani 1.000000 .
N1 N 0.5950(12) -0.0624(9) 0.4693(7) 0.037(2) Uani 1.000000 .
H1 H 0.7617(12) -0.0758(9) 0.4952(7) 0.044(2) Uiso 1.000000 R
N2 N 0.5047(11) -0.4290(9) 1.1740(7) 0.0319(18) Uani 1.000000 .
H2 H 0.3386(11) -0.4239(9) 1.1477(7) 0.038(2) Uiso 1.000000 R
C5 C 0.3675(12) -0.1278(9) 0.8008(7) 0.0233(16) Uani 1.000000 .
C6 C 0.7462(18) -0.3711(13) 0.8471(11) 0.049(3) Uani 1.000000 .
C7 C 0.6703(16) -0.2935(13) 0.7283(10) 0.042(3) Uani 1.000000 .
H7 H 0.7522(16) -0.3251(13) 0.6582(10) 0.050(3) Uiso 1.000000 R
C8 C 0.6330(15) -0.3155(12) 0.9522(10) 0.046(3) Uani 1.000000 .
C11 C 0.4400(15) -0.1940(10) 0.9288(8) 0.030(2) Uani 1.000000 .
H11 H 0.3612(15) -0.1578(10) 0.9971(8) 0.037(2) Uiso 1.000000 R
C12 C 0.5456(15) -0.4861(9) 1.3077(9) 0.033(2) Uani 1.000000 .
C13 C 0.4848(14) -0.1724(10) 0.6987(7) 0.028(2) Uani 1.000000 .
C14 C 0.5731(15) 0.0030(11) 0.3358(7) 0.034(2) Uani 1.000000 .
C15 C 0.3925(15) -0.1070(12) 0.5620(8) 0.036(2) Uani 1.000000 .
C16 C 0.3845(16) -0.4400(11) 1.4034(9) 0.038(2) Uani 1.000000 .
C17 C 0.7116(14) -0.3840(12) 1.0892(9) 0.039(2) Uani 1.000000 .
C18 C 0.7275(18) -0.6065(11) 1.3633(11) 0.053(3) Uani 1.000000 .
H18 H 0.8480(18) -0.6454(11) 1.3077(11) 0.063(4) Uiso 1.000000 R
C19 C 0.7490(18) -0.0538(14) 0.2573(10) 0.047(3) Uani 1.000000 .
H19 H 0.8675(18) -0.1384(14) 0.2908(10) 0.057(3) Uiso 1.000000 R
C20 C 0.3776(16) 0.1135(12) 0.2927(8) 0.044(3) Uani 1.000000 .
C22 C 0.603(2) -0.6174(16) 1.5658(11) 0.075(5) Uani 1.000000 .
H22 H 0.623(2) -0.6639(16) 1.6552(11) 0.090(6) Uiso 1.000000 R
C23 C 0.550(2) 0.1244(13) 0.0661(10) 0.060(3) Uani 1.000000 .
H23 H 0.540(2) 0.1628(13) -0.0248(10) 0.072(4) Uiso 1.000000 R
C26 C 0.7443(18) 0.0217(14) 0.1215(11) 0.057(3) Uani 1.000000 .
H26 H 0.8869(18) -0.0017(14) 0.0664(11) 0.068(4) Uiso 1.000000 R
C27 C 0.4148(19) -0.4923(14) 1.5312(9) 0.057(3) Uani 1.000000 .
H27 H 0.3198(19) -0.4498(14) 1.5923(9) 0.069(4) Uiso 1.000000 R
C28 C 0.3522(18) 0.1727(13) 0.1586(11) 0.059(4) Uani 1.000000 .
H28 H 0.2094(18) 0.2433(13) 0.1270(11) 0.071(4) Uiso 1.000000 R
C31 C 0.738(2) -0.6688(15) 1.4920(12) 0.070(5) Uani 1.000000 .
H31 H 0.854(2) -0.7550(15) 1.5243(12) 0.084(6) Uiso 1.000000 R
O1 O 0.1468(11) -0.1085(10) 0.5436(6) 0.072(3) Uani 1.000000 .
O2 O 0.9461(10) -0.3977(10) 1.1149(8) 0.073(3) Uani 1.000000 .
F2 F 0.1851(9) -0.3201(7) 1.3474(5) 0.0725(17) Uani 1.000000 .
F4 F 0.2161(9) 0.1710(6) 0.3815(6) 0.0736(17) Uani 1.000000 .


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 C5 1.921(7) . ?
Br2 C6 1.828(11) . ?
N1 C14 1.408(11) . ?
N1 C15 1.345(10) . ?
N2 C12 1.420(11) . ?
N2 C17 1.311(11) . ?
C5 C11 1.412(11) . ?
C5 C13 1.373(11) . ?
C6 C7 1.350(15) . ?
C6 C8 1.448(16) . ?
C7 C13 1.386(13) . ?
C8 C11 1.411(14) . ?
C8 C17 1.509(14) . ?
C12 C16 1.415(13) . ?
C12 C18 1.412(11) . ?
C13 C15 1.526(10) . ?
C14 C19 1.367(14) . ?
C14 C20 1.373(13) . ?
C15 O1 1.240(9) . ?
C16 C27 1.348(14) . ?
C16 F2 1.468(10) . ?
C17 O2 1.201(9) . ?
C18 C31 1.351(17) . ?
C19 C26 1.436(16) . ?
C20 C28 1.411(14) . ?
C20 F4 1.413(12) . ?
C22 C27 1.421(18) . ?
C22 C31 1.195(19) . ?
C23 C26 1.360(15) . ?
C23 C28 1.499(17) . ?

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
C15 N1 C14 128.0(7) . . ?
C17 N2 C12 120.8(6) . . ?
C11 C5 Br1 115.1(6) . . ?
C13 C5 Br1 121.8(6) . . ?
C13 C5 C11 122.8(7) . . ?
C7 C6 Br2 121.8(9) . . ?
C8 C6 Br2 121.9(8) . . ?
C8 C6 C7 116.2(10) . . ?
C13 C7 C6 126.5(10) . . ?
C11 C8 C6 120.1(9) . . ?
C17 C8 C6 122.4(9) . . ?
C17 C8 C11 117.5(10) . . ?
C8 C11 C5 118.0(8) . . ?
C16 C12 N2 123.3(7) . . ?
C18 C12 N2 124.9(9) . . ?
C18 C12 C16 111.4(9) . . ?
C7 C13 C5 116.3(7) . . ?
C15 C13 C5 122.3(7) . . ?
C15 C13 C7 121.0(7) . . ?
C19 C14 N1 116.0(8) . . ?
C20 C14 N1 119.6(8) . . ?
C20 C14 C19 124.4(9) . . ?
C13 C15 N1 115.1(7) . . ?
O1 C15 N1 125.4(8) . . ?
O1 C15 C13 119.2(7) . . ?
C27 C16 C12 125.2(9) . . ?
F2 C16 C12 112.1(8) . . ?
F2 C16 C27 122.6(9) . . ?
C8 C17 N2 114.4(6) . . ?
O2 C17 N2 124.2(9) . . ?
O2 C17 C8 121.4(8) . . ?
C31 C18 C12 122.8(11) . . ?
C26 C19 C14 116.2(10) . . ?
C28 C20 C14 118.5(9) . . ?
F4 C20 C14 120.0(7) . . ?
F4 C20 C28 121.3(9) . . ?
C31 C22 C27 125.5(11) . . ?
C28 C23 C26 115.2(10) . . ?
C23 C26 C19 124.5(10) . . ?
C22 C27 C16 113.5(10) . . ?
C23 C28 C20 120.1(9) . . ?
C22 C31 C18 121.1(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
