# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_20240509d
_database_code_depnum_ccdc_archive 'CCDC 2354872'
loop_
_audit_author_name
_audit_author_address
ni
;anhui normal university
China
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Br2 Cl N3 O2'
_chemical_formula_sum            'C26 H22 Br2 Cl N3 O2'
_chemical_formula_weight         603.73
_chemical_absolute_configuration ad
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9201(4)
_cell_length_b                   12.9585(5)
_cell_length_c                   20.1488(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2590.12(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      72.142
_cell_measurement_theta_min      6.032
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    5.146
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.2831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1716 before and 0.1139 after correction.
The Ratio of minimum to maximum transmission is 0.3757.
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    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83602
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.539
_diffrn_reflns_theta_min         4.969
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4832
_reflns_number_total             5083
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 2028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.112(6)
_refine_ls_extinction_coef       0.0119(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+1.3797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1287
_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. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim O1 \\sim O2 \\sim C20A \\sim O1A \\sim O2A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C19, C20A, O1A, O2A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C19, C20, O1, O2}
4. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(O1)=Sof(O2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C22(H22), C24(H24), C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 -0.01849(8) 0.29038(8) 0.60586(4) 0.0919(3) Uani 1 1 d . . . . .
Br2 Br 0.60254(7) 0.13894(5) 0.63837(4) 0.0737(3) Uani 1 1 d . . . . .
C1 C 0.2740(5) 0.4613(4) 0.6302(2) 0.0428(9) Uani 1 1 d . . . . .
C2 C 0.2674(5) 0.5530(4) 0.5952(2) 0.0417(9) Uani 1 1 d . . . . .
C3 C 0.1921(5) 0.6216(4) 0.6361(2) 0.0474(10) Uani 1 1 d . . . . .
C4 C 0.1577(5) 0.5707(4) 0.6953(2) 0.0491(11) Uani 1 1 d . . . . .
C5 C 0.0852(6) 0.6001(6) 0.7526(3) 0.0649(14) Uani 1 1 d . . . . .
H5 H 0.049751 0.666230 0.756639 0.078 Uiso 1 1 calc R U . . .
C6 C 0.0684(7) 0.5290(7) 0.8020(3) 0.0762(19) Uani 1 1 d . . . . .
H6 H 0.022408 0.547128 0.840554 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1202(7) 0.4289(7) 0.7949(3) 0.0756(18) Uani 1 1 d . . . . .
H7 H 0.107532 0.381372 0.828928 0.091 Uiso 1 1 calc R U . . .
C8 C 0.1881(6) 0.4000(5) 0.7399(3) 0.0627(14) Uani 1 1 d . . . . .
H8 H 0.220755 0.333130 0.735241 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3311(5) 0.5817(4) 0.5291(2) 0.0478(10) Uani 1 1 d . . . . .
C10 C 0.4027(6) 0.4922(4) 0.4951(3) 0.0579(12) Uani 1 1 d . . . . .
H10A H 0.471151 0.465302 0.524047 0.087 Uiso 1 1 calc R U . . .
H10B H 0.443460 0.515893 0.454700 0.087 Uiso 1 1 calc R U . . .
H10C H 0.338636 0.438807 0.485232 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2209(7) 0.6208(6) 0.4810(3) 0.0697(17) Uani 1 1 d . . . . .
H11A H 0.157121 0.566531 0.472843 0.105 Uiso 1 1 calc R U . . .
H11B H 0.261649 0.641430 0.439907 0.105 Uiso 1 1 calc R U . . .
H11C H 0.175324 0.678745 0.500498 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4331(7) 0.6685(5) 0.5423(4) 0.0730(17) Uani 1 1 d . . . . .
H12A H 0.387239 0.726975 0.560862 0.109 Uiso 1 1 calc R U . . .
H12B H 0.475537 0.688087 0.501380 0.109 Uiso 1 1 calc R U . . .
H12C H 0.500353 0.644611 0.572951 0.109 Uiso 1 1 calc R U . . .
C13 C 0.1517(6) 0.7246(4) 0.6226(2) 0.0562(12) Uani 1 1 d . . . . .
C14 C 0.2640(5) 0.2910(4) 0.5779(2) 0.0485(10) Uani 1 1 d . . . . .
C15 C 0.3418(6) 0.2020(4) 0.5777(3) 0.0559(11) Uani 1 1 d . . . . .
C16 C 0.4561(5) 0.2250(4) 0.6181(3) 0.0537(11) Uani 1 1 d . . . . .
C17 C 0.4475(5) 0.3237(4) 0.6411(3) 0.0478(10) Uani 1 1 d . . . . .
C18 C 0.1335(6) 0.3118(5) 0.5455(3) 0.0595(12) Uani 1 1 d . . . . .
H18A H 0.123699 0.266755 0.507388 0.071 Uiso 1 1 calc R U . . .
H18B H 0.132344 0.382529 0.529694 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3020(6) 0.1109(5) 0.5376(4) 0.0707(15) Uani 1 1 d D U . . .
C20 C 0.352(2) -0.0542(11) 0.5010(12) 0.095(5) Uani 0.72(3) 1 d D U P A 1
H20A H 0.333549 -0.036087 0.455712 0.142 Uiso 0.72(3) 1 calc R U P A 1
H20B H 0.271602 -0.081890 0.520947 0.142 Uiso 0.72(3) 1 calc R U P A 1
H20C H 0.422163 -0.104907 0.502521 0.142 Uiso 0.72(3) 1 calc R U P A 1
O1 O 0.2012(9) 0.1060(7) 0.5023(7) 0.086(4) Uani 0.72(3) 1 d D U P A 1
O2 O 0.3944(12) 0.0384(11) 0.5377(13) 0.075(3) Uani 0.72(3) 1 d D U P A 1
C21 C 0.5355(6) 0.3849(4) 0.6858(3) 0.0560(12) Uani 1 1 d . . . . .
C22 C 0.5974(7) 0.4737(5) 0.6642(3) 0.0682(15) Uani 1 1 d . . . . .
H22 H 0.586863 0.495312 0.620446 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6759(8) 0.5311(6) 0.7078(4) 0.082(2) Uani 1 1 d . . . . .
C24 C 0.6910(10) 0.5036(9) 0.7709(5) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.742557 0.544151 0.799354 0.123 Uiso 1 1 calc R U . . .
C25 C 0.6299(11) 0.4145(11) 0.7944(4) 0.114(3) Uani 1 1 d . . . . .
H25 H 0.642292 0.394803 0.838364 0.137 Uiso 1 1 calc R U . . .
C26 C 0.5494(9) 0.3538(8) 0.7523(3) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.506543 0.294851 0.768029 0.104 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7509(3) 0.6440(2) 0.67861(17) 0.1318(10) Uani 1 1 d . . . . .
N1 N 0.2074(4) 0.4728(3) 0.69087(18) 0.0476(9) Uani 1 1 d . . . . .
N2 N 0.1160(7) 0.8070(4) 0.6128(3) 0.0811(17) Uani 1 1 d . . . . .
N3 N 0.3284(4) 0.3643(3) 0.61535(19) 0.0462(8) Uani 1 1 d . . . . .
C20A C 0.373(5) -0.037(2) 0.483(2) 0.076(7) Uani 0.28(3) 1 d D U P A 2
H20D H 0.339337 -0.008611 0.442599 0.114 Uiso 0.28(3) 1 calc R U P A 2
H20E H 0.306471 -0.082483 0.502051 0.114 Uiso 0.28(3) 1 calc R U P A 2
H20F H 0.453955 -0.075559 0.474462 0.114 Uiso 0.28(3) 1 calc R U P A 2
O1A O 0.1840(14) 0.087(2) 0.5428(19) 0.089(7) Uani 0.28(3) 1 d D U P A 2
O2A O 0.403(3) 0.047(3) 0.530(3) 0.074(5) Uani 0.28(3) 1 d D U P A 2


_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 C18 1.957(6) . ?
Br2 C16 1.876(5) . ?
C1 C2 1.383(6) . ?
C1 N1 1.398(6) . ?
C1 N3 1.400(6) . ?
C2 C3 1.424(6) . ?
C2 C9 1.521(6) . ?
C3 C4 1.404(7) . ?
C3 C13 1.421(7) . ?
C4 C5 1.414(7) . ?
C4 N1 1.364(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.403(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.350(9) . ?
C8 H8 0.9300 . ?
C8 N1 1.379(6) . ?
C9 C10 1.523(7) . ?
C9 C11 1.546(8) . ?
C9 C12 1.536(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.142(8) . ?
C14 C15 1.388(8) . ?
C14 C18 1.475(7) . ?
C14 N3 1.371(6) . ?
C15 C16 1.427(8) . ?
C15 C19 1.485(8) . ?
C16 C17 1.363(7) . ?
C17 C21 1.484(7) . ?
C17 N3 1.392(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O1 1.228(9) . ?
C19 O2 1.313(9) . ?
C19 O1A 1.217(13) . ?
C19 O2A 1.309(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 O2 1.471(11) . ?
C21 C22 1.376(9) . ?
C21 C26 1.407(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(9) . ?
C23 C24 1.330(14) . ?
C23 Cl1 1.744(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(14) . ?
C26 H26 0.9300 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C20A O2A 1.472(15) . ?

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 N1 109.4(4) . . ?
C2 C1 N3 132.9(4) . . ?
N1 C1 N3 117.7(4) . . ?
C1 C2 C3 105.4(4) . . ?
C1 C2 C9 129.6(4) . . ?
C3 C2 C9 124.9(4) . . ?
C4 C3 C2 109.0(4) . . ?
C4 C3 C13 122.4(4) . . ?
C13 C3 C2 128.6(4) . . ?
C3 C4 C5 133.7(5) . . ?
N1 C4 C3 107.1(4) . . ?
N1 C4 C5 119.2(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(6) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 121.1 . . ?
C7 C8 N1 117.9(6) . . ?
N1 C8 H8 121.1 . . ?
C2 C9 C10 113.6(4) . . ?
C2 C9 C11 109.6(4) . . ?
C2 C9 C12 107.5(4) . . ?
C10 C9 C11 107.4(5) . . ?
C10 C9 C12 109.2(5) . . ?
C12 C9 C11 109.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C3 178.0(7) . . ?
C15 C14 C18 129.7(5) . . ?
N3 C14 C15 108.6(5) . . ?
N3 C14 C18 121.8(5) . . ?
C14 C15 C16 105.5(5) . . ?
C14 C15 C19 121.0(5) . . ?
C16 C15 C19 133.4(5) . . ?
C15 C16 Br2 128.0(4) . . ?
C17 C16 Br2 122.2(4) . . ?
C17 C16 C15 109.8(5) . . ?
C16 C17 C21 132.1(5) . . ?
C16 C17 N3 106.4(5) . . ?
N3 C17 C21 121.5(4) . . ?
Br1 C18 H18A 109.2 . . ?
Br1 C18 H18B 109.2 . . ?
C14 C18 Br1 112.1(4) . . ?
C14 C18 H18A 109.2 . . ?
C14 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O1 C19 C15 124.9(7) . . ?
O1 C19 O2 122.2(9) . . ?
O2 C19 C15 112.5(8) . . ?
O1A C19 C15 114.5(13) . . ?
O1A C19 O2A 125(2) . . ?
O2A C19 C15 111.4(16) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
C19 O2 C20 112.4(9) . . ?
C22 C21 C17 121.2(5) . . ?
C22 C21 C26 119.8(6) . . ?
C26 C21 C17 118.9(6) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 Cl1 118.4(7) . . ?
C24 C23 C22 121.7(9) . . ?
C24 C23 Cl1 119.9(7) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 121.0 . . ?
C25 C26 C21 118.1(9) . . ?
C25 C26 H26 121.0 . . ?
C4 N1 C1 109.1(4) . . ?
C4 N1 C8 122.6(4) . . ?
C8 N1 C1 128.3(5) . . ?
C14 N3 C1 124.0(4) . . ?
C14 N3 C17 109.8(4) . . ?
C17 N3 C1 125.9(4) . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O2A C20A H20D 109.5 . . ?
O2A C20A H20E 109.5 . . ?
O2A C20A H20F 109.5 . . ?
C19 O2A C20A 113.0(17) . . ?

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
Br2 C16 C17 C21 -2.9(8) . . . . ?
Br2 C16 C17 N3 178.9(3) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C1 C2 C3 C13 -177.4(5) . . . . ?
C1 C2 C9 C10 5.3(8) . . . . ?
C1 C2 C9 C11 125.4(6) . . . . ?
C1 C2 C9 C12 -115.6(6) . . . . ?
C2 C1 N1 C4 0.2(6) . . . . ?
C2 C1 N1 C8 178.7(5) . . . . ?
C2 C1 N3 C14 -81.7(7) . . . . ?
C2 C1 N3 C17 105.1(7) . . . . ?
C2 C3 C4 C5 180.0(6) . . . . ?
C2 C3 C4 N1 -1.2(6) . . . . ?
C3 C2 C9 C10 -178.4(5) . . . . ?
C3 C2 C9 C11 -58.4(7) . . . . ?
C3 C2 C9 C12 60.6(6) . . . . ?
C3 C4 C5 C6 179.1(6) . . . . ?
C3 C4 N1 C1 0.6(5) . . . . ?
C3 C4 N1 C8 -177.9(5) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C5 C4 N1 C1 179.6(5) . . . . ?
C5 C4 N1 C8 1.1(8) . . . . ?
C5 C6 C7 C8 0.3(11) . . . . ?
C6 C7 C8 N1 1.1(10) . . . . ?
C7 C8 N1 C1 179.9(5) . . . . ?
C7 C8 N1 C4 -1.8(9) . . . . ?
C9 C2 C3 C4 -175.7(5) . . . . ?
C9 C2 C3 C13 5.6(9) . . . . ?
C13 C3 C4 C5 -1.1(10) . . . . ?
C13 C3 C4 N1 177.6(5) . . . . ?
C14 C15 C16 Br2 -179.4(4) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14 C15 C19 O1 0.1(13) . . . . ?
C14 C15 C19 O2 173.1(14) . . . . ?
C14 C15 C19 O1A -47(2) . . . . ?
C14 C15 C19 O2A 164(4) . . . . ?
C15 C14 C18 Br1 95.8(6) . . . . ?
C15 C14 N3 C1 -175.3(4) . . . . ?
C15 C14 N3 C17 -1.1(5) . . . . ?
C15 C16 C17 C21 178.0(5) . . . . ?
C15 C16 C17 N3 -0.3(6) . . . . ?
C15 C19 O2 C20 176.8(13) . . . . ?
C15 C19 O2A C20A -172(4) . . . . ?
C16 C15 C19 O1 -175.9(11) . . . . ?
C16 C15 C19 O2 -2.9(17) . . . . ?
C16 C15 C19 O1A 137(2) . . . . ?
C16 C15 C19 O2A -12(4) . . . . ?
C16 C17 C21 C22 118.5(7) . . . . ?
C16 C17 C21 C26 -64.9(9) . . . . ?
C16 C17 N3 C1 174.9(4) . . . . ?
C16 C17 N3 C14 0.8(5) . . . . ?
C17 C21 C22 C23 178.0(6) . . . . ?
C17 C21 C26 C25 -178.1(7) . . . . ?
C18 C14 C15 C16 -179.0(5) . . . . ?
C18 C14 C15 C19 4.1(9) . . . . ?
C18 C14 N3 C1 4.6(7) . . . . ?
C18 C14 N3 C17 178.8(4) . . . . ?
C19 C15 C16 Br2 -3.0(9) . . . . ?
C19 C15 C16 C17 176.1(6) . . . . ?
O1 C19 O2 C20 -10(3) . . . . ?
C21 C17 N3 C1 -3.6(7) . . . . ?
C21 C17 N3 C14 -177.6(5) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C21 C22 C23 Cl1 -179.2(5) . . . . ?
C22 C21 C26 C25 -1.4(11) . . . . ?
C22 C23 C24 C25 1.3(14) . . . . ?
C23 C24 C25 C26 -1.4(16) . . . . ?
C24 C25 C26 C21 1.4(14) . . . . ?
C26 C21 C22 C23 1.4(10) . . . . ?
Cl1 C23 C24 C25 179.2(8) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
N1 C1 C2 C9 175.9(5) . . . . ?
N1 C1 N3 C14 95.9(5) . . . . ?
N1 C1 N3 C17 -77.4(6) . . . . ?
N1 C4 C5 C6 0.5(9) . . . . ?
N3 C1 C2 C3 176.8(5) . . . . ?
N3 C1 C2 C9 -6.4(9) . . . . ?
N3 C1 N1 C4 -177.9(4) . . . . ?
N3 C1 N1 C8 0.6(8) . . . . ?
N3 C14 C15 C16 0.9(6) . . . . ?
N3 C14 C15 C19 -176.1(5) . . . . ?
N3 C14 C18 Br1 -84.0(5) . . . . ?
N3 C17 C21 C22 -63.5(7) . . . . ?
N3 C17 C21 C26 113.1(6) . . . . ?
O1A C19 O2A C20A 43(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
