# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_71_1
_audit_block_doi                 10.5517/ccdc.csd.cc2pr0k1
_database_code_depnum_ccdc_archive 'CCDC 2494773'
loop_
_audit_author_name
_audit_author_address
'Xi longlong'
;Qingdao university
China
;
_audit_update_record             
;
2025-10-13 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Br N O'
_chemical_formula_sum            'C34 H26 Br N O'
_chemical_formula_weight         544.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Br'
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'
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.01780(10)
_cell_length_b                   10.01780(10)
_cell_length_c                   53.4159(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5360.62(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13667
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      71.4590
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            27123
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.110
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  18.00   0.50    0.10    --  -43.18  57.00 120.00  118
  2  ω    -42.00  31.00   0.50    0.10    --  -43.18  57.00 -30.00  146
  3  ω    -15.00  11.00   0.50    0.10    --  -43.18  38.00 -30.00   52
  4  ω     -9.00  16.00   0.50    0.10    --  -43.18  38.00-150.00   50
  5  ω    -67.00 -37.00   0.50    0.20    -- -103.00  77.00 -90.00   60
  6  ω    -72.00 -32.00   0.50    0.20    -- -103.00  77.00   0.00   80
  7  ω    -67.00 -34.00   0.50    0.20    -- -103.00  77.00  30.00   66
  8  ω    -72.00 -29.00   0.50    0.20    -- -103.00  77.00  60.00   86
  9  ω   -133.00 -98.00   0.50    0.20    -- -103.00 -15.00   0.00   70
 10  ω   -133.00 -88.00   0.50    0.20    -- -103.00 -15.00  90.00   90
 11  ω   -161.00-104.00   0.50    0.20    -- -103.00 -30.00 150.00  114
 12  ω   -133.00 -89.00   0.50    0.20    -- -103.00 -15.00  60.00   88
 13  ω   -120.00 -40.00   0.50    0.10    --  -43.18 -38.00  30.00  160
 14  ω   -127.00 -99.00   0.50    0.20    -- -103.00 -15.00 -30.00   56
 15  ω   -133.00-108.00   0.50    0.20    -- -103.00 -15.00 -90.00   50
 16  ω   -130.00-104.00   0.50    0.20    -- -103.00 -15.00-120.00   52
 17  ω   -132.00 -89.00   0.50    0.20    -- -103.00 -15.00-150.00   86
 18  ω   -101.00 -73.00   0.50    0.20    -- -103.00 126.00  30.00   56
 19  ω    -97.00 -62.00   0.50    0.20    -- -103.00 115.00 107.57   70
 20  ω    -70.00 -34.00   0.50    0.20    -- -103.00 126.00  30.00   72
 21  ω    -97.00 -67.00   0.50    0.20    -- -103.00 115.00 -41.20   60
 22  ω    -98.00 -64.00   0.50    0.20    -- -103.00 118.00 -18.12   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212743000
_diffrn_orient_matrix_UB_12      0.0615976000
_diffrn_orient_matrix_UB_13      -0.0261434000
_diffrn_orient_matrix_UB_21      -0.0771926000
_diffrn_orient_matrix_UB_22      0.1255116000
_diffrn_orient_matrix_UB_23      0.0081972000
_diffrn_orient_matrix_UB_31      0.1312931000
_diffrn_orient_matrix_UB_32      0.0638588000
_diffrn_orient_matrix_UB_33      0.0090534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                4797
_reflns_number_total             5255
_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       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1641 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.082
_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)+(0.0766P)²+1.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34)
;
_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 -0.05154(7) 0.60529(6) 0.68169(2) 0.0789(2) Uani 1 1 d . . . . .
O1 O 0.6372(4) -0.2262(4) 0.72360(9) 0.0857(11) Uani 1 1 d . . . . .
N1 N 0.5206(5) 0.4889(4) 0.71229(8) 0.0656(10) Uani 1 1 d . . . . .
H1 H 0.559403 0.545163 0.722638 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7262(5) 0.1252(4) 0.68764(9) 0.0630(12) Uani 1 1 d . . . . .
C2 C 0.8695(5) 0.1058(5) 0.69565(8) 0.0557(10) Uani 1 1 d . . . . .
C3 C 0.9477(6) 0.0103(5) 0.68464(11) 0.0753(14) Uani 1 1 d . . . . .
H3 H 0.912450 -0.041335 0.671275 0.090 Uiso 1 1 calc R U . . .
C4 C 1.0745(7) -0.0119(7) 0.69246(13) 0.093(2) Uani 1 1 d . . . . .
H4 H 1.127081 -0.078963 0.684674 0.112 Uiso 1 1 calc R U . . .
C5 C 1.1267(8) 0.0628(9) 0.71167(15) 0.106(2) Uani 1 1 d . . . . .
H5 H 1.215898 0.047744 0.717005 0.127 Uiso 1 1 calc R U . . .
C6 C 1.0497(7) 0.1606(9) 0.72341(13) 0.097(2) Uani 1 1 d . . . . .
H6 H 1.085533 0.212848 0.736640 0.117 Uiso 1 1 calc R U . . .
C7 C 0.9213(6) 0.1793(6) 0.71538(10) 0.0740(13) Uani 1 1 d . . . . .
H7 H 0.866755 0.243807 0.723473 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6927(5) 0.1439(5) 0.66380(9) 0.0647(11) Uani 1 1 d . . . . .
C9 C 0.7975(5) 0.1664(5) 0.64378(8) 0.0590(10) Uani 1 1 d . . . . .
C10 C 0.8893(5) 0.2676(5) 0.64564(9) 0.0618(11) Uani 1 1 d . . . . .
H10 H 0.894149 0.318519 0.660610 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9738(6) 0.2962(6) 0.62632(11) 0.0774(14) Uani 1 1 d . . . . .
H11 H 1.034850 0.368298 0.627726 0.093 Uiso 1 1 calc R U . . .
C12 C 0.9707(7) 0.2218(7) 0.60511(11) 0.0820(16) Uani 1 1 d . . . . .
H12 H 1.032482 0.239398 0.592032 0.098 Uiso 1 1 calc R U . . .
C13 C 0.8792(7) 0.1217(8) 0.60244(10) 0.0888(18) Uani 1 1 d . . . . .
H13 H 0.875069 0.072718 0.587235 0.107 Uiso 1 1 calc R U . . .
C14 C 0.7918(6) 0.0912(6) 0.62194(10) 0.0763(15) Uani 1 1 d . . . . .
H14 H 0.729447 0.020314 0.620315 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5523(5) 0.1536(6) 0.65519(10) 0.0762(15) Uani 1 1 d . . . . .
C16 C 0.5226(8) 0.2501(10) 0.63692(12) 0.110(3) Uani 1 1 d . . . . .
H16 H 0.589501 0.311250 0.631684 0.132 Uiso 1 1 calc R U . . .
C17 C 0.3962(15) 0.2563(19) 0.62656(19) 0.191(8) Uani 1 1 d . . . . .
H17 H 0.374114 0.320687 0.614172 0.230 Uiso 1 1 calc R U . . .
C18 C 0.2992(16) 0.161(3) 0.6354(4) 0.240(14) Uani 1 1 d . . . . .
H18 H 0.211531 0.161027 0.628631 0.288 Uiso 1 1 calc R U . . .
C19 C 0.3288(10) 0.079(2) 0.6515(3) 0.208(10) Uani 1 1 d . . . . .
H19 H 0.260942 0.019556 0.656899 0.250 Uiso 1 1 calc R U . . .
C20 C 0.4530(6) 0.0667(9) 0.66229(15) 0.117(3) Uani 1 1 d . . . . .
H20 H 0.469713 -0.000550 0.674426 0.141 Uiso 1 1 calc R U . . .
C21 C 0.6230(5) 0.1258(5) 0.70827(8) 0.0599(11) Uani 1 1 d . . . . .
C22 C 0.5961(5) 0.0060(5) 0.72117(10) 0.0642(12) Uani 1 1 d . . . . .
C23 C 0.5102(5) 0.0072(5) 0.74165(9) 0.0667(12) Uani 1 1 d . . . . .
H23 H 0.491579 -0.073446 0.750328 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4526(5) 0.1236(5) 0.74930(9) 0.0677(12) Uani 1 1 d . . . . .
H24 H 0.393710 0.123386 0.763243 0.081 Uiso 1 1 calc R U . . .
C25 C 0.4792(5) 0.2422(5) 0.73688(8) 0.0615(11) Uani 1 1 d . . . . .
H25 H 0.438981 0.322673 0.742513 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5637(5) 0.2448(4) 0.71634(7) 0.0535(10) Uani 1 1 d . . . . .
C27 C 0.5951(5) 0.3772(5) 0.70350(8) 0.0587(10) Uani 1 1 d . . . . .
H27A H 0.691246 0.396536 0.705729 0.070 Uiso 1 1 calc R U . . .
H27B H 0.578556 0.366989 0.685332 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6523(6) -0.1220(5) 0.71300(12) 0.0795(15) Uani 1 1 d . . . . .
H28 H 0.704763 -0.122199 0.698182 0.095 Uiso 1 1 calc R U . . .
C29 C 0.3912(6) 0.5126(5) 0.70533(8) 0.0602(11) Uani 1 1 d . . . . .
C30 C 0.3256(6) 0.6288(5) 0.71323(9) 0.0661(12) Uani 1 1 d . . . . .
H30 H 0.372665 0.690697 0.723413 0.079 Uiso 1 1 calc R U . . .
C31 C 0.1954(6) 0.6565(5) 0.70677(9) 0.0695(13) Uani 1 1 d . . . . .
H31 H 0.152935 0.735698 0.712431 0.083 Uiso 1 1 calc R U . . .
C32 C 0.1280(5) 0.5658(5) 0.69177(8) 0.0620(11) Uani 1 1 d . . . . .
C33 C 0.1871(6) 0.4513(5) 0.68386(9) 0.0686(12) Uani 1 1 d . . . . .
H33 H 0.139069 0.390358 0.673637 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3172(6) 0.4237(5) 0.69069(9) 0.0671(12) Uani 1 1 d . . . . .
H34 H 0.357219 0.342618 0.685330 0.081 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 C32 1.918(5) . ?
O1 C28 1.197(7) . ?
N1 H1 0.8800 . ?
N1 C27 1.425(6) . ?
N1 C29 1.369(7) . ?
C1 C2 1.511(7) . ?
C1 C8 1.330(7) . ?
C1 C21 1.511(7) . ?
C2 C3 1.369(7) . ?
C2 C7 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.515(7) . ?
C8 C15 1.483(8) . ?
C9 C10 1.372(7) . ?
C9 C14 1.390(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(10) . ?
C15 C20 1.375(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.44(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.22(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(7) . ?
C21 C26 1.399(7) . ?
C22 C23 1.392(7) . ?
C22 C28 1.467(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C26 C27 1.526(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C29 C30 1.402(7) . ?
C29 C34 1.398(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(7) . ?
C32 C33 1.358(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 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
C27 N1 H1 118.6 . . ?
C29 N1 H1 118.6 . . ?
C29 N1 C27 122.9(4) . . ?
C2 C1 C21 116.3(4) . . ?
C8 C1 C2 121.9(5) . . ?
C8 C1 C21 121.7(5) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 C7 118.9(5) . . ?
C7 C2 C1 120.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(6) . . ?
C6 C7 H7 119.4 . . ?
C1 C8 C9 121.5(5) . . ?
C1 C8 C15 123.0(5) . . ?
C15 C8 C9 115.4(4) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 C14 119.3(5) . . ?
C14 C9 C8 118.9(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 118.8(6) . . ?
C9 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C8 117.5(6) . . ?
C20 C15 C8 124.0(7) . . ?
C20 C15 C16 118.3(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(13) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117.1(15) . . ?
C18 C17 H17 121.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(13) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 117.5 . . ?
C18 C19 C20 125.1(19) . . ?
C20 C19 H19 117.5 . . ?
C15 C20 C19 118.7(12) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C1 118.9(4) . . ?
C26 C21 C1 121.3(4) . . ?
C26 C21 C22 119.5(4) . . ?
C21 C22 C28 121.7(4) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 C28 118.6(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 121.0(4) . . ?
C25 C26 C21 119.2(4) . . ?
C25 C26 C27 119.8(4) . . ?
N1 C27 C26 115.3(4) . . ?
N1 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
O1 C28 C22 124.9(5) . . ?
O1 C28 H28 117.5 . . ?
C22 C28 H28 117.5 . . ?
N1 C29 C30 120.4(4) . . ?
N1 C29 C34 122.9(5) . . ?
C34 C29 C30 116.7(5) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.3(5) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 Br1 118.9(4) . . ?
C33 C32 Br1 119.7(4) . . ?
C33 C32 C31 121.4(5) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(5) . . ?
C33 C34 H34 119.3 . . ?

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
Br1 C32 C33 C34 178.8(4) . . . . ?
N1 C29 C30 C31 -179.8(5) . . . . ?
N1 C29 C34 C33 -179.5(5) . . . . ?
C1 C2 C3 C4 -177.0(5) . . . . ?
C1 C2 C7 C6 178.1(6) . . . . ?
C1 C8 C9 C10 -55.9(7) . . . . ?
C1 C8 C9 C14 130.6(6) . . . . ?
C1 C8 C15 C16 139.2(6) . . . . ?
C1 C8 C15 C20 -46.8(8) . . . . ?
C1 C21 C22 C23 174.4(5) . . . . ?
C1 C21 C22 C28 -8.1(8) . . . . ?
C1 C21 C26 C25 -173.9(4) . . . . ?
C1 C21 C26 C27 3.7(7) . . . . ?
C2 C1 C8 C9 -8.8(7) . . . . ?
C2 C1 C8 C15 175.6(5) . . . . ?
C2 C1 C21 C22 -69.0(6) . . . . ?
C2 C1 C21 C26 104.7(5) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C2 C7 C6 2.0(9) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C4 C5 C6 C7 0.4(12) . . . . ?
C5 C6 C7 C2 -1.7(11) . . . . ?
C7 C2 C3 C4 -0.9(8) . . . . ?
C8 C1 C2 C3 -53.0(7) . . . . ?
C8 C1 C2 C7 131.0(5) . . . . ?
C8 C1 C21 C22 112.6(6) . . . . ?
C8 C1 C21 C26 -73.7(6) . . . . ?
C8 C9 C10 C11 -172.8(5) . . . . ?
C8 C9 C14 C13 173.2(6) . . . . ?
C8 C15 C16 C17 174.4(7) . . . . ?
C8 C15 C20 C19 -174.7(6) . . . . ?
C9 C8 C15 C16 -36.7(7) . . . . ?
C9 C8 C15 C20 137.3(5) . . . . ?
C9 C10 C11 C12 -1.9(9) . . . . ?
C10 C9 C14 C13 -0.5(9) . . . . ?
C10 C11 C12 C13 3.0(10) . . . . ?
C11 C12 C13 C14 -2.8(11) . . . . ?
C12 C13 C14 C9 1.5(10) . . . . ?
C14 C9 C10 C11 0.7(8) . . . . ?
C15 C8 C9 C10 120.0(6) . . . . ?
C15 C8 C9 C14 -53.5(7) . . . . ?
C15 C16 C17 C18 0.1(15) . . . . ?
C16 C15 C20 C19 -0.8(9) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C15 1.5(19) . . . . ?
C20 C15 C16 C17 0.1(10) . . . . ?
C21 C1 C2 C3 128.6(5) . . . . ?
C21 C1 C2 C7 -47.4(6) . . . . ?
C21 C1 C8 C9 169.5(4) . . . . ?
C21 C1 C8 C15 -6.1(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C21 C22 C28 O1 177.3(6) . . . . ?
C21 C26 C27 N1 175.5(4) . . . . ?
C22 C21 C26 C25 -0.2(7) . . . . ?
C22 C21 C26 C27 177.4(4) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C22 C28 O1 -5.2(9) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C24 C25 C26 C27 -178.0(4) . . . . ?
C25 C26 C27 N1 -6.9(6) . . . . ?
C26 C21 C22 C23 0.5(7) . . . . ?
C26 C21 C22 C28 178.0(5) . . . . ?
C27 N1 C29 C30 -175.8(5) . . . . ?
C27 N1 C29 C34 5.5(7) . . . . ?
C28 C22 C23 C24 -177.9(5) . . . . ?
C29 N1 C27 C26 -78.3(6) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C29 C34 C33 1.7(8) . . . . ?
C30 C31 C32 Br1 -178.0(4) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C29 -1.2(8) . . . . ?
C34 C29 C30 C31 -0.9(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.562
