# 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 
# this file and to allow appropriate attribution of the data. 
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data_mo_gs_ds_2_527_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2308794'
loop_
_audit_author_name
_audit_author_address
'Dasari Srinivas'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-11-17 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 Br N2 O5'
_chemical_formula_sum            'C26 H35 Br N2 O5'
_chemical_formula_weight         535.47
_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'
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      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                   10.1993(10)
_cell_length_b                   10.9217(9)
_cell_length_c                   12.8849(12)
_cell_angle_alpha                74.979(3)
_cell_angle_beta                 88.847(4)
_cell_angle_gamma                83.562(3)
_cell_volume                     1377.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    299
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.9227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      299
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3182
_reflns_number_total             6083
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.014
_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)+(0.0480P)²+0.7963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1411
_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:
 C3(H3), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C25(H25A,H25B), C6(H6A,H6B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.78379(5) 1.09155(4) 0.43143(4) 0.0955(2) Uani 1 1 d . . . . .
O1 O 0.4541(2) 0.5434(2) 0.81366(18) 0.0673(6) Uani 1 1 d . . . . .
O3 O 0.5460(2) 0.3947(2) 0.6847(2) 0.0750(7) Uani 1 1 d . . . . .
O5 O 0.3640(3) 1.1479(3) 0.2149(3) 0.1100(11) Uani 1 1 d . . . . .
O2 O 0.2800(3) 0.6132(2) 0.7021(2) 0.0833(8) Uani 1 1 d . . . . .
N2 N 0.6726(3) 0.5381(2) 0.5870(2) 0.0566(7) Uani 1 1 d . . . . .
C20 C 0.6375(3) 0.8808(3) 0.4380(3) 0.0556(8) Uani 1 1 d . . . . .
O4 O 0.2351(3) 0.9943(2) 0.2384(3) 0.0946(9) Uani 1 1 d . . . . .
N1 N -0.0055(4) 0.5777(4) 0.8416(3) 0.1112(13) Uani 1 1 d . . . . .
C1 C 0.3236(8) 0.1496(4) 0.8796(5) 0.176(3) Uani 1 1 d . . . . .
H1A H 0.407940 0.143060 0.913519 0.263 Uiso 1 1 calc R U . . .
H1B H 0.331689 0.105042 0.824208 0.263 Uiso 1 1 calc R U . . .
H1C H 0.261416 0.112543 0.932067 0.263 Uiso 1 1 calc R U . . .
C3 C 0.2753(5) 0.2901(4) 0.8301(4) 0.1011(16) Uani 1 1 d . . . . .
H3 H 0.341706 0.325031 0.778107 0.121 Uiso 1 1 calc R U . . .
C2 C 0.2737(4) 0.3587(3) 0.9193(3) 0.0748(11) Uani 1 1 d . . . . .
H2A H 0.358732 0.336607 0.955575 0.090 Uiso 1 1 calc R U . . .
H2B H 0.207991 0.325051 0.971203 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2449(3) 0.5058(3) 0.8869(3) 0.0563(8) Uani 1 1 d . . . . .
C11 C 0.3250(4) 0.5614(3) 0.7886(3) 0.0607(9) Uani 1 1 d . . . . .
C12 C 0.5400(4) 0.5955(3) 0.7283(3) 0.0790(11) Uani 1 1 d . . . . .
H12A H 0.616481 0.620183 0.758082 0.095 Uiso 1 1 calc R U . . .
H12B H 0.494287 0.671315 0.680753 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5849(3) 0.4998(3) 0.6647(3) 0.0578(8) Uani 1 1 d . . . . .
C16 C 0.7006(3) 0.6680(3) 0.5512(3) 0.0540(8) Uani 1 1 d . . . . .
C21 C 0.6176(3) 0.7525(3) 0.4774(3) 0.0561(8) Uani 1 1 d . . . . .
H21 H 0.545206 0.723405 0.452458 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5434(4) 0.9689(3) 0.3635(3) 0.0669(10) Uani 1 1 d . . . . .
H22 H 0.561642 1.053304 0.341631 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4365(4) 0.9427(3) 0.3243(3) 0.0733(10) Uani 1 1 d . . . . .
H23 H 0.417021 0.858599 0.342033 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3455(4) 1.0408(4) 0.2530(3) 0.0721(10) Uani 1 1 d . . . . .
C25 C 0.1313(5) 1.0799(5) 0.1756(4) 0.1091(16) Uani 1 1 d . . . . .
H25A H 0.109778 1.153483 0.204257 0.131 Uiso 1 1 calc R U . . .
H25B H 0.158921 1.109441 0.101658 0.131 Uiso 1 1 calc R U . . .
C26 C 0.0195(6) 1.0115(6) 0.1807(7) 0.179(3) Uani 1 1 d . . . . .
H26A H 0.031815 0.956433 0.133227 0.268 Uiso 1 1 calc R U . . .
H26B H -0.058114 1.070628 0.159283 0.268 Uiso 1 1 calc R U . . .
H26C H 0.009456 0.961306 0.252885 0.268 Uiso 1 1 calc R U . . .
C4 C 0.1479(7) 0.3055(7) 0.7695(6) 0.161(3) Uani 1 1 d . . . . .
H4A H 0.157625 0.256160 0.717496 0.241 Uiso 1 1 calc R U . . .
H4B H 0.125279 0.393834 0.733407 0.241 Uiso 1 1 calc R U . . .
H4C H 0.079230 0.276404 0.818733 0.241 Uiso 1 1 calc R U . . .
C10 C 0.1039(5) 0.5463(4) 0.8585(3) 0.0765(11) Uani 1 1 d . . . . .
C6 C 0.2754(3) 0.5545(3) 0.9856(3) 0.0587(8) Uani 1 1 d . . . . .
H6A H 0.230870 0.505289 1.047000 0.070 Uiso 1 1 calc R U . . .
H6B H 0.369431 0.535334 1.000192 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2382(4) 0.6950(4) 0.9795(3) 0.0747(11) Uani 1 1 d . . . . .
H7 H 0.145200 0.716904 0.957746 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2523(7) 0.7135(6) 1.0918(4) 0.138(2) Uani 1 1 d . . . . .
H9A H 0.343928 0.700129 1.112041 0.207 Uiso 1 1 calc R U . . .
H9B H 0.204925 0.653407 1.142023 0.207 Uiso 1 1 calc R U . . .
H9C H 0.217013 0.798675 1.092140 0.207 Uiso 1 1 calc R U . . .
C8 C 0.3172(6) 0.7821(4) 0.9016(4) 0.1143(17) Uani 1 1 d . . . . .
H8A H 0.409414 0.757324 0.917635 0.171 Uiso 1 1 calc R U . . .
H8B H 0.294371 0.867954 0.906854 0.171 Uiso 1 1 calc R U . . .
H8C H 0.298980 0.777258 0.830079 0.171 Uiso 1 1 calc R U . . .
C14 C 0.7257(4) 0.4500(4) 0.5243(3) 0.0790(11) Uani 1 1 d . . . . .
H14A H 0.661245 0.391645 0.522445 0.095 Uiso 1 1 calc R U . . .
H14B H 0.738846 0.498338 0.450961 0.095 Uiso 1 1 calc R U . . .
C15 C 0.8500(6) 0.3762(6) 0.5665(6) 0.160(3) Uani 1 1 d . . . . .
H15A H 0.908166 0.431792 0.583411 0.241 Uiso 1 1 calc R U . . .
H15B H 0.890190 0.336665 0.513544 0.241 Uiso 1 1 calc R U . . .
H15C H 0.833674 0.311672 0.630303 0.241 Uiso 1 1 calc R U . . .
C17 C 0.8089(4) 0.7092(4) 0.5888(3) 0.0690(10) Uani 1 1 d . . . . .
H17 H 0.865263 0.653036 0.639764 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8324(4) 0.8349(4) 0.5499(3) 0.0750(11) Uani 1 1 d . . . . .
H18 H 0.906406 0.862914 0.573469 0.090 Uiso 1 1 calc R U . . .
C19 C 0.7483(4) 0.9182(3) 0.4771(3) 0.0638(9) 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
Br1 C19 1.905(3) . ?
O1 C11 1.343(4) . ?
O1 C12 1.432(4) . ?
O3 C13 1.219(4) . ?
O5 C24 1.180(4) . ?
O2 C11 1.187(4) . ?
N2 C13 1.345(4) . ?
N2 C16 1.433(4) . ?
N2 C14 1.463(4) . ?
C20 C21 1.397(4) . ?
C20 C22 1.456(5) . ?
C20 C19 1.391(5) . ?
O4 C24 1.322(4) . ?
O4 C25 1.440(5) . ?
N1 C10 1.137(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.530(7) . ?
C3 H3 0.9800 . ?
C3 C2 1.524(6) . ?
C3 C4 1.501(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.547(5) . ?
C5 C11 1.520(5) . ?
C5 C10 1.481(6) . ?
C5 C6 1.549(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.514(5) . ?
C16 C21 1.370(5) . ?
C16 C17 1.379(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.302(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.468(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.423(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.521(5) . ?
C7 H7 0.9800 . ?
C7 C9 1.524(6) . ?
C7 C8 1.485(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.458(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(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
C11 O1 C12 115.7(3) . . ?
C13 N2 C16 122.4(3) . . ?
C13 N2 C14 119.1(3) . . ?
C16 N2 C14 117.7(3) . . ?
C21 C20 C22 120.9(3) . . ?
C19 C20 C21 116.1(3) . . ?
C19 C20 C22 123.0(3) . . ?
C24 O4 C25 118.0(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C1 C3 H3 107.2 . . ?
C2 C3 C1 107.6(4) . . ?
C2 C3 H3 107.2 . . ?
C4 C3 C1 111.7(5) . . ?
C4 C3 H3 107.2 . . ?
C4 C3 C2 115.7(4) . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C3 C2 C5 117.6(3) . . ?
H2A C2 H2B 107.2 . . ?
C5 C2 H2A 107.9 . . ?
C5 C2 H2B 107.9 . . ?
C2 C5 C6 107.9(3) . . ?
C11 C5 C2 109.9(3) . . ?
C11 C5 C6 113.1(3) . . ?
C10 C5 C2 111.1(3) . . ?
C10 C5 C11 107.3(3) . . ?
C10 C5 C6 107.5(3) . . ?
O1 C11 C5 110.2(3) . . ?
O2 C11 O1 124.8(3) . . ?
O2 C11 C5 125.0(4) . . ?
O1 C12 H12A 109.4 . . ?
O1 C12 H12B 109.4 . . ?
O1 C12 C13 111.3(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
O3 C13 N2 122.8(3) . . ?
O3 C13 C12 122.0(3) . . ?
N2 C13 C12 115.2(3) . . ?
C21 C16 N2 118.7(3) . . ?
C21 C16 C17 119.6(3) . . ?
C17 C16 N2 121.7(3) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 C20 122.6(3) . . ?
C16 C21 H21 118.7 . . ?
C20 C22 H22 116.4 . . ?
C23 C22 C20 127.1(3) . . ?
C23 C22 H22 116.4 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
O5 C24 O4 123.2(4) . . ?
O5 C24 C23 126.1(4) . . ?
O4 C24 C23 110.6(3) . . ?
O4 C25 H25A 110.2 . . ?
O4 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 O4 107.4(4) . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C10 C5 176.7(4) . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C9 108.0(4) . . ?
C9 C7 H7 108.1 . . ?
C8 C7 C6 114.0(3) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 110.3(4) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 N2 113.6(4) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 Br1 119.9(3) . . ?
C18 C19 Br1 118.1(3) . . ?
C18 C19 C20 122.0(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
O1 C12 C13 O3 2.4(5) . . . . ?
O1 C12 C13 N2 -176.1(3) . . . . ?
N2 C16 C21 C20 -179.9(3) . . . . ?
N2 C16 C17 C18 178.7(3) . . . . ?
C20 C22 C23 C24 177.3(3) . . . . ?
C1 C3 C2 C5 172.5(4) . . . . ?
C3 C2 C5 C11 -45.3(5) . . . . ?
C3 C2 C5 C10 73.3(4) . . . . ?
C3 C2 C5 C6 -169.1(3) . . . . ?
C2 C5 C11 O1 -67.8(4) . . . . ?
C2 C5 C11 O2 112.2(4) . . . . ?
C2 C5 C6 C7 -172.2(3) . . . . ?
C5 C6 C7 C9 168.9(4) . . . . ?
C5 C6 C7 C8 -68.1(5) . . . . ?
C11 O1 C12 C13 -89.8(4) . . . . ?
C11 C5 C6 C7 66.1(4) . . . . ?
C12 O1 C11 O2 2.0(5) . . . . ?
C12 O1 C11 C5 -178.0(3) . . . . ?
C13 N2 C16 C21 -82.3(4) . . . . ?
C13 N2 C16 C17 98.1(4) . . . . ?
C13 N2 C14 C15 -93.7(5) . . . . ?
C16 N2 C13 O3 168.9(3) . . . . ?
C16 N2 C13 C12 -12.7(5) . . . . ?
C16 N2 C14 C15 96.0(5) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C21 C20 C22 C23 -1.3(6) . . . . ?
C21 C20 C19 Br1 -178.8(2) . . . . ?
C21 C20 C19 C18 -0.2(5) . . . . ?
C21 C16 C17 C18 -1.0(5) . . . . ?
C22 C20 C21 C16 -177.0(3) . . . . ?
C22 C20 C19 Br1 -1.0(5) . . . . ?
C22 C20 C19 C18 177.5(3) . . . . ?
C22 C23 C24 O5 8.4(7) . . . . ?
C22 C23 C24 O4 -169.8(4) . . . . ?
C24 O4 C25 C26 -174.2(5) . . . . ?
C25 O4 C24 O5 -1.9(6) . . . . ?
C25 O4 C24 C23 176.4(4) . . . . ?
C4 C3 C2 C5 -61.9(5) . . . . ?
C10 C5 C11 O1 171.3(3) . . . . ?
C10 C5 C11 O2 -8.8(5) . . . . ?
C10 C5 C6 C7 -52.2(4) . . . . ?
C6 C5 C11 O1 52.8(4) . . . . ?
C6 C5 C11 O2 -127.2(4) . . . . ?
C14 N2 C13 O3 -0.9(5) . . . . ?
C14 N2 C13 C12 177.5(3) . . . . ?
C14 N2 C16 C21 87.6(4) . . . . ?
C14 N2 C16 C17 -92.0(4) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
C17 C18 C19 Br1 177.6(3) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C19 C20 C21 C16 0.9(5) . . . . ?
C19 C20 C22 C23 -178.9(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
