# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_lsy_69_3_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2g3v6n
_database_code_depnum_ccdc_archive 'CCDC 2267811'
loop_
_audit_author_name
_audit_author_address
'Shaoyu Li'
;Taizhou University
China
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 Br N2 O3 S'
_chemical_formula_sum            'C20 H19 Br N2 O3 S'
_chemical_formula_weight         447.34
_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 0.0181 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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.9018(2)
_cell_length_b                   10.5491(5)
_cell_length_c                   18.3738(8)
_cell_angle_alpha                105.2170(10)
_cell_angle_beta                 97.2870(10)
_cell_angle_gamma                93.6630(10)
_cell_volume                     904.69(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.363
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    4.386
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.5380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13651
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.212
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3244
_reflns_number_total             3269
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.101
_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)+(0.0447P)²+1.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40590(6) 1.32993(2) 0.92840(2) 0.02583(12) Uani 1 1 d . . . . .
S1 S 0.55585(10) 0.44594(5) 0.66145(3) 0.01335(14) Uani 1 1 d . . . . .
O1 O 0.6675(4) 1.09365(16) 0.95071(9) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.7271(3) 0.51656(17) 0.62365(9) 0.0223(4) Uani 1 1 d . . . . .
O3 O 0.6856(3) 0.36601(16) 0.70572(9) 0.0215(4) Uani 1 1 d . . . . .
N1 N 0.2856(4) 0.82637(18) 0.75747(10) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.6183(4) 0.88913(18) 0.86809(10) 0.0137(4) Uani 1 1 d . . . . .
C1 C -0.3806(5) 0.1135(2) 0.43081(14) 0.0221(5) Uani 1 1 d . . . . .
H1A H -0.553982 0.135510 0.450120 0.033 Uiso 1 1 calc R U . . .
H1B H -0.363009 0.019256 0.424121 0.033 Uiso 1 1 calc R U . . .
H1C H -0.380968 0.133591 0.381665 0.033 Uiso 1 1 calc R U . . .
C2 C -0.1407(4) 0.1936(2) 0.48695(13) 0.0162(4) Uani 1 1 d . . . . .
C3 C -0.0016(5) 0.3011(2) 0.47237(13) 0.0169(5) Uani 1 1 d . . . . .
H3 H -0.054170 0.321895 0.425608 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2126(5) 0.3786(2) 0.52491(13) 0.0152(4) Uani 1 1 d . . . . .
H4 H 0.304600 0.452690 0.514680 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2908(4) 0.3467(2) 0.59267(12) 0.0130(4) Uani 1 1 d . . . . .
C6 C 0.3803(5) 0.5645(2) 0.72144(13) 0.0160(4) Uani 1 1 d . . . . .
H6A H 0.264930 0.610420 0.690290 0.019 Uiso 1 1 calc R U . . .
H6B H 0.257658 0.519708 0.747896 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5934(4) 0.6650(2) 0.78025(12) 0.0153(4) Uani 1 1 d . . . . .
H7 H 0.758532 0.675032 0.754640 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4880(4) 0.8002(2) 0.80222(12) 0.0135(4) Uani 1 1 d . . . . .
C9 C 0.1980(5) 0.9511(2) 0.77599(12) 0.0146(4) Uani 1 1 d . . . . .
C10 C 0.3297(4) 1.0534(2) 0.83930(12) 0.0142(4) Uani 1 1 d . . . . .
C11 C 0.2331(5) 1.1791(2) 0.85062(13) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.0091(5) 1.2008(2) 0.80333(13) 0.0194(5) Uani 1 1 d . . . . .
H12 H -0.054420 1.285993 0.812156 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0557(5) 0.1627(2) 0.55502(14) 0.0190(5) Uani 1 1 d . . . . .
H13 H -0.146849 0.088352 0.565166 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1585(5) 0.2381(2) 0.60806(13) 0.0167(4) Uani 1 1 d . . . . .
H14 H 0.214328 0.216122 0.654283 0.020 Uiso 1 1 calc R U . . .
C15 C 0.8246(5) 0.8564(2) 0.92550(13) 0.0172(5) Uani 1 1 d . . . . .
H15A H 0.741619 0.862013 0.972508 0.021 Uiso 1 1 calc R U . . .
H15B H 0.986517 0.923531 0.938605 0.021 Uiso 1 1 calc R U . . .
C16 C 0.9237(5) 0.7209(2) 0.89959(13) 0.0179(5) Uani 1 1 d . . . . .
H16A H 1.077200 0.726015 0.869939 0.021 Uiso 1 1 calc R U . . .
H16B H 0.995372 0.691973 0.944834 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6942(5) 0.6205(2) 0.85102(13) 0.0179(5) Uani 1 1 d . . . . .
H17A H 0.540166 0.613832 0.880280 0.022 Uiso 1 1 calc R U . . .
H17B H 0.763127 0.532595 0.835682 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5502(4) 1.0197(2) 0.89095(12) 0.0148(4) Uani 1 1 d . . . . .
C19 C -0.0299(5) 0.9747(2) 0.72803(13) 0.0176(5) Uani 1 1 d . . . . .
H19 H -0.118640 0.905612 0.685623 0.021 Uiso 1 1 calc R U . . .
C20 C -0.1235(5) 1.0974(2) 0.74263(14) 0.0202(5) Uani 1 1 d . . . . .
H20 H -0.280450 1.112090 0.711000 0.024 Uiso 1 1 calc R U . . .


_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 C11 1.902(2) . ?
S1 O2 1.4429(17) . ?
S1 O3 1.4402(17) . ?
S1 C5 1.760(2) . ?
S1 C6 1.782(2) . ?
O1 C18 1.216(3) . ?
N1 C8 1.297(3) . ?
N1 C9 1.381(3) . ?
N2 C8 1.372(3) . ?
N2 C15 1.490(3) . ?
N2 C18 1.405(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(3) . ?
C2 C3 1.389(3) . ?
C2 C13 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 C14 1.391(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.534(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.519(3) . ?
C7 C17 1.531(3) . ?
C9 C10 1.413(3) . ?
C9 C19 1.409(3) . ?
C10 C11 1.409(3) . ?
C10 C18 1.470(3) . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C20 1.394(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.373(3) . ?
C20 H20 0.9500 . ?

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
O2 S1 C5 108.33(10) . . ?
O2 S1 C6 107.25(11) . . ?
O3 S1 O2 118.39(11) . . ?
O3 S1 C5 108.84(10) . . ?
O3 S1 C6 108.77(10) . . ?
C5 S1 C6 104.36(10) . . ?
C8 N1 C9 118.60(19) . . ?
C8 N2 C15 124.60(18) . . ?
C8 N2 C18 122.16(18) . . ?
C18 N2 C15 113.04(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C13 118.6(2) . . ?
C13 C2 C1 120.8(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 S1 120.06(17) . . ?
C4 C5 C14 120.9(2) . . ?
C14 C5 S1 119.00(17) . . ?
S1 C6 H6A 109.8 . . ?
S1 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 S1 109.32(15) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C6 C7 H7 106.6 . . ?
C8 C7 C6 111.37(18) . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C17 111.13(18) . . ?
C17 C7 C6 113.93(19) . . ?
C17 C7 H7 106.6 . . ?
N1 C8 N2 123.7(2) . . ?
N1 C8 C7 118.76(19) . . ?
N2 C8 C7 117.51(18) . . ?
N1 C9 C10 122.6(2) . . ?
N1 C9 C19 117.2(2) . . ?
C19 C9 C10 120.2(2) . . ?
C9 C10 C18 117.55(19) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C18 124.4(2) . . ?
C10 C11 Br1 123.05(17) . . ?
C12 C11 Br1 115.66(17) . . ?
C12 C11 C10 121.3(2) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C20 119.8(2) . . ?
C20 C12 H12 120.1 . . ?
C2 C13 H13 119.3 . . ?
C14 C13 C2 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C5 C14 H14 120.5 . . ?
C13 C14 C5 118.9(2) . . ?
C13 C14 H14 120.5 . . ?
N2 C15 H15A 108.6 . . ?
N2 C15 H15B 108.6 . . ?
N2 C15 C16 114.46(18) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.60(18) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C7 C17 H17A 110.0 . . ?
C7 C17 H17B 110.0 . . ?
C16 C17 C7 108.31(19) . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O1 C18 N2 119.6(2) . . ?
O1 C18 C10 125.3(2) . . ?
N2 C18 C10 115.09(19) . . ?
C9 C19 H19 120.0 . . ?
C20 C19 C9 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C12 C20 H20 119.6 . . ?
C19 C20 C12 120.8(2) . . ?
C19 C20 H20 119.6 . . ?

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
Br1 C11 C12 C20 177.24(17) . . . . ?
S1 C5 C14 C13 177.93(17) . . . . ?
S1 C6 C7 C8 148.94(15) . . . . ?
S1 C6 C7 C17 -84.4(2) . . . . ?
O2 S1 C5 C4 -23.1(2) . . . . ?
O2 S1 C5 C14 158.26(17) . . . . ?
O2 S1 C6 C7 -60.40(17) . . . . ?
O3 S1 C5 C4 -153.04(17) . . . . ?
O3 S1 C5 C14 28.3(2) . . . . ?
O3 S1 C6 C7 68.75(17) . . . . ?
N1 C9 C10 C11 176.5(2) . . . . ?
N1 C9 C10 C18 -6.3(3) . . . . ?
N1 C9 C19 C20 -178.8(2) . . . . ?
N2 C15 C16 C17 -36.3(3) . . . . ?
C1 C2 C3 C4 177.5(2) . . . . ?
C1 C2 C13 C14 -177.9(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C13 C14 C5 -0.1(3) . . . . ?
C3 C2 C13 C14 1.3(3) . . . . ?
C3 C4 C5 S1 -178.31(16) . . . . ?
C3 C4 C5 C14 0.3(3) . . . . ?
C4 C5 C14 C13 -0.7(3) . . . . ?
C5 S1 C6 C7 -175.20(15) . . . . ?
C6 S1 C5 C4 90.96(19) . . . . ?
C6 S1 C5 C14 -87.71(19) . . . . ?
C6 C7 C8 N1 -18.9(3) . . . . ?
C6 C7 C8 N2 162.48(19) . . . . ?
C6 C7 C17 C16 173.88(18) . . . . ?
C8 N1 C9 C10 3.6(3) . . . . ?
C8 N1 C9 C19 -177.4(2) . . . . ?
C8 N2 C15 C16 10.7(3) . . . . ?
C8 N2 C18 O1 178.3(2) . . . . ?
C8 N2 C18 C10 0.1(3) . . . . ?
C8 C7 C17 C16 -59.3(2) . . . . ?
C9 N1 C8 N2 1.1(3) . . . . ?
C9 N1 C8 C7 -177.39(19) . . . . ?
C9 C10 C11 Br1 -175.09(16) . . . . ?
C9 C10 C11 C12 2.7(3) . . . . ?
C9 C10 C18 O1 -173.9(2) . . . . ?
C9 C10 C18 N2 4.2(3) . . . . ?
C9 C19 C20 C12 1.8(3) . . . . ?
C10 C9 C19 C20 0.3(3) . . . . ?
C10 C11 C12 C20 -0.7(3) . . . . ?
C11 C10 C18 O1 3.1(4) . . . . ?
C11 C10 C18 N2 -178.8(2) . . . . ?
C11 C12 C20 C19 -1.6(3) . . . . ?
C13 C2 C3 C4 -1.7(3) . . . . ?
C15 N2 C8 N1 171.4(2) . . . . ?
C15 N2 C8 C7 -10.0(3) . . . . ?
C15 N2 C18 O1 3.3(3) . . . . ?
C15 N2 C18 C10 -174.93(18) . . . . ?
C15 C16 C17 C7 60.8(2) . . . . ?
C17 C7 C8 N1 -147.1(2) . . . . ?
C17 C7 C8 N2 34.3(3) . . . . ?
C18 N2 C8 N1 -3.0(3) . . . . ?
C18 N2 C8 C7 175.56(19) . . . . ?
C18 N2 C15 C16 -174.38(19) . . . . ?
C18 C10 C11 Br1 7.9(3) . . . . ?
C18 C10 C11 C12 -174.3(2) . . . . ?
C19 C9 C10 C11 -2.4(3) . . . . ?
C19 C9 C10 C18 174.74(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
