# Electronic Supplementary Material (ESI) for ChemComm.
# 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_yuanhx_201231
_database_code_depnum_ccdc_archive 'CCDC 2070768'
loop_
_audit_author_name
_audit_author_address
yuanhaoxuan
;University
China
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H31 Br N2 O3'
_chemical_formula_sum            'C41 H31 Br N2 O3'
_chemical_formula_weight         679.59
_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'
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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.02430(10)
_cell_length_b                   11.28740(10)
_cell_length_c                   19.8460(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5300(10)
_cell_angle_gamma                90
_cell_volume                     3813.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26591
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.6800
_cell_measurement_theta_min      2.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38776
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.796
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 119.00   0.50    0.05    --   46.37  43.00 -41.00  174
  2  ω     30.00 118.00   0.50    0.05    --   46.37  57.00  30.00  176
  3  ω     30.00 118.00   0.50    0.05    --   46.37  57.00  90.00  176
  4  ω     32.00 120.00   0.50    0.05    --   46.37  38.00 120.00  176
  5  ω     94.00 138.00   0.50    0.50    --  107.00  77.00  90.00   88
  6  ω     92.00 178.00   0.50    0.50    --  107.00  43.00 -41.00  172
  7  ω     95.00 166.00   0.50    0.50    --  107.00  30.00 -90.00  142
  8  ω    126.00 177.00   0.50    0.50    --  107.00  61.00-150.00  102
  9  ω    140.00 167.00   0.50    0.50    --  107.00  15.00-180.00   54
 10  ω     34.00  73.00   0.50    0.50    --  107.00 -61.00  30.00   78
 11  ω     34.00 105.00   0.50    0.50    --  107.00 -77.00 150.00  142
 12  ω     35.00  60.00   0.50    0.50    --  107.00 -61.00 120.00   50
 13  ω     39.00  65.00   0.50    0.50    --  107.00 -77.00 -30.00   52
 14  ω     70.00 106.00   0.50    0.50    --  107.00 -77.00 -30.00   72
 15  ω     35.00  73.00   0.50    0.50    --  107.00 -61.00-150.00   76
 16  ω     35.00  73.00   0.50    0.50    --  107.00 -61.00-180.00   76
 17  ω     37.00 109.00   0.50    0.50    --  107.00-113.00   0.96  144
 18  ω    -62.00  27.00   0.50    0.05    --  -46.37  57.00-180.00  178
 19  ω    -46.00  27.00   0.50    0.05    --  -46.37  43.00 -41.00  146
 20  ω    -26.00  50.00   0.50    0.05    --   46.37 -43.00 167.00  152
 21  ω     84.00 142.00   0.50    0.50    --  107.00 125.00 150.00  116
 22  ω    -29.00  28.00   0.50    0.05    --   46.37 -19.00  30.00  114
 23  ω   -119.00 -32.00   0.50    0.05    --  -46.37 -43.00 167.00  174
 24  ω   -169.00-122.00   0.50    0.50    -- -100.00 -77.00 120.00   94
 25  ω   -146.00-120.00   0.50    0.50    -- -100.00 -77.00  90.00   52
 26  ω   -173.00 -76.00   0.50    0.50    -- -100.00 -77.00  60.00  194
 27  ω   -101.00 -76.00   0.50    0.50    -- -100.00 -77.00  90.00   50
 28  ω   -102.00 -76.00   0.50    0.50    -- -100.00 -77.00 120.00   52
 29  ω   -114.00 -76.00   0.50    0.50    -- -100.00 -76.00 129.11   76
 30  ω   -168.00-133.00   0.50    0.50    -- -100.00 -76.00 129.11   70
 31  ω   -166.00-138.00   0.50    0.50    -- -100.00 -73.00  78.70   56
 32  ω   -109.00 -77.00   0.50    0.50    -- -100.00 -75.00  23.25   64
 33  ω   -106.00 -80.00   0.50    0.50    -- -100.00 -71.00  29.78   52
 34  ω   -172.00-143.00   0.50    0.50    -- -100.00 -75.00  23.25   58
 35  ω   -167.00-141.00   0.50    0.50    -- -100.00 -71.00  29.78   52
 36  ω   -171.00-130.00   0.50    0.50    -- -100.00 -65.00  97.63   82
 37  ω   -118.00 -80.00   0.50    0.50    -- -100.00 -73.00  78.70   76
 38  ω   -107.00 -81.00   0.50    0.50    -- -100.00 -65.00  97.63   52
 39  ω   -108.00 -82.00   0.50    0.50    -- -100.00 -63.00  52.57   52
 40  ω   -107.00 -82.00   0.50    0.50    -- -100.00 -62.00  49.82   50
 41  ω   -173.00 -82.00   0.50    0.50    -- -100.00 -61.00  60.00  182
 42  ω   -159.00 -81.00   0.50    0.50    -- -100.00 -65.00  36.66  156
 43  ω   -173.00 -81.00   0.50    0.50    -- -100.00 -64.00  -3.02  184
 44  ω   -170.00-129.00   0.50    0.50    -- -100.00 -51.00 -51.84   82
 45  ω   -109.00 -84.00   0.50    0.50    -- -100.00 -51.00 -51.84   50
 46  ω   -120.00 -92.00   0.50    0.50    -- -100.00 -49.00 -83.14   56
 47  ω   -172.00-128.00   0.50    0.50    -- -100.00 -49.00 -83.14   88
 48  ω   -126.00 -85.00   0.50    0.50    -- -100.00 -45.00  60.00   82
 49  ω   -161.00 -83.00   0.50    0.50    -- -100.00 -60.00  22.94  156
 50  ω   -172.00 -84.00   0.50    0.50    -- -100.00 -46.00  33.02  176
 51  ω   -113.00 -86.00   0.50    0.50    -- -100.00 -56.00  91.84   54
 52  ω   -167.00 -91.00   0.50    0.50    -- -100.00 -55.00 128.59  152
 53  ω   -174.00 -85.00   0.50    0.50    -- -100.00 -43.00 167.00  178
 54  ω    -99.00 -73.00   0.50    0.50    -- -100.00  77.00  60.00   52
 55  ω    -69.00 -44.00   0.50    0.50    -- -100.00  61.00  60.00   50
 56  ω    -54.00 -28.00   0.50    0.50    -- -100.00  77.00  60.00   52
 57  ω    -69.00 -44.00   0.50    0.50    -- -100.00  61.00  90.00   50
 58  ω    -62.00 -32.00   0.50    0.50    -- -100.00  61.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005194000
_diffrn_orient_matrix_UB_12      -0.0337110000
_diffrn_orient_matrix_UB_13      -0.0751894000
_diffrn_orient_matrix_UB_21      0.0783736000
_diffrn_orient_matrix_UB_22      -0.0663055000
_diffrn_orient_matrix_UB_23      0.0098416000
_diffrn_orient_matrix_UB_31      -0.0453208000
_diffrn_orient_matrix_UB_32      -0.1144417000
_diffrn_orient_matrix_UB_33      0.0164402000
_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         0.865
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                7535
_reflns_number_total             7732
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.065
_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)+(0.0813P)²+10.3921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1502
_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 Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), C00D(H00D), C00G(H00G), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C017(H017), C018(H018),
 C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E)
;
_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
Br01 Br 0.50676(3) 0.41500(5) 0.10030(3) 0.04287(18) Uani 1 1 d . . . . .
O004 O 0.4467(2) 0.5433(4) 0.3286(2) 0.0331(8) Uani 1 1 d . . . . .
O005 O 0.4985(2) 0.7861(3) 0.3252(2) 0.0344(8) Uani 1 1 d . . . . .
O006 O 0.7088(2) 0.5726(4) 0.2515(2) 0.0381(9) Uani 1 1 d . . . . .
N007 N 0.3866(3) 0.6824(4) 0.2267(2) 0.0316(9) Uani 1 1 d . . . . .
H007 H 0.381299 0.711320 0.266446 0.038 Uiso 1 1 calc R U . . .
N008 N 0.6155(2) 0.7019(4) 0.2921(2) 0.0293(9) Uani 1 1 d . . . . .
C009 C 0.4194(3) 0.5114(6) 0.4437(3) 0.0383(13) Uani 1 1 d . . . . .
C00A C 0.5354(3) 0.7039(5) 0.3031(3) 0.0284(10) Uani 1 1 d . . . . .
C00B C 0.6424(3) 0.5927(5) 0.2678(3) 0.0311(11) Uani 1 1 d . . . . .
C00C C 0.5038(3) 0.6508(5) 0.1563(3) 0.0312(10) Uani 1 1 d . . . . .
C00D C 0.3188(3) 0.6349(5) 0.1210(3) 0.0351(11) Uani 1 1 d . . . . .
H00D H 0.348483 0.566544 0.115174 0.042 Uiso 1 1 calc R U . . .
C00E C 0.5737(3) 0.5111(5) 0.2687(3) 0.0321(11) Uani 1 1 d . . . . .
C00F C 0.5006(3) 0.5844(5) 0.2800(3) 0.0283(10) Uani 1 1 d . . . . .
C00G C 0.7117(4) 0.9618(6) 0.3714(3) 0.0403(13) Uani 1 1 d . . . . .
H00G H 0.711959 1.001237 0.412528 0.048 Uiso 1 1 calc R U . . .
C00H C 0.3324(3) 0.7112(5) 0.1774(3) 0.0310(11) Uani 1 1 d . . . . .
C00I C 0.5344(3) 0.5783(6) 0.1064(3) 0.0363(12) Uani 1 1 d . . . . .
C00J C 0.6654(3) 0.8032(4) 0.3015(3) 0.0286(10) Uani 1 1 d . . . . .
C00K C 0.5825(4) 0.6201(6) 0.0559(3) 0.0428(13) Uani 1 1 d . . . . .
H00K H 0.602348 0.568731 0.023628 0.051 Uiso 1 1 calc R U . . .
C00L C 0.4810(4) 0.5100(6) 0.3923(3) 0.0413(13) Uani 1 1 d . . . . .
H00A H 0.522507 0.565052 0.404495 0.050 Uiso 1 1 calc R U . . .
H00B H 0.503650 0.431294 0.389117 0.050 Uiso 1 1 calc R U . . .
C00M C 0.4523(3) 0.6045(4) 0.2132(3) 0.0272(10) Uani 1 1 d . . . . .
H00M H 0.430971 0.527715 0.199066 0.033 Uiso 1 1 calc R U . . .
C00N C 0.6644(3) 0.8631(5) 0.3620(3) 0.0361(11) Uani 1 1 d . . . . .
H00N H 0.632029 0.837255 0.396499 0.043 Uiso 1 1 calc R U . . .
C00O C 0.5878(3) 0.3939(5) 0.2637(3) 0.0389(13) Uani 1 1 d . . . . .
H00O H 0.640794 0.377093 0.257714 0.047 Uiso 1 1 calc R U . . .
C00P C 0.7589(3) 1.0018(6) 0.3191(4) 0.0410(13) Uani 1 1 d . . . . .
H00P H 0.789537 1.069429 0.324641 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.7597(3) 0.9396(5) 0.2587(3) 0.0358(12) Uani 1 1 d . . . . .
H00Q H 0.792326 0.964185 0.224018 0.043 Uiso 1 1 calc R U . . .
C00R C 0.2603(4) 0.6653(6) 0.0751(3) 0.0420(13) Uani 1 1 d . . . . .
H00R H 0.250503 0.614974 0.038892 0.050 Uiso 1 1 calc R U . . .
C00S C 0.7120(3) 0.8407(5) 0.2498(3) 0.0349(11) Uani 1 1 d . . . . .
H00S H 0.711752 0.800302 0.208948 0.042 Uiso 1 1 calc R U . . .
C00T C 0.5719(4) 0.8142(6) 0.1036(3) 0.0462(14) Uani 1 1 d . . . . .
H00T H 0.584737 0.894293 0.103274 0.055 Uiso 1 1 calc R U . . .
C00U C 0.5241(3) 0.7701(5) 0.1531(3) 0.0343(11) Uani 1 1 d . . . . .
H00U H 0.504692 0.821597 0.185492 0.041 Uiso 1 1 calc R U . . .
C00V C 0.2875(4) 0.8124(6) 0.1826(3) 0.0409(13) Uani 1 1 d . . . . .
H00V H 0.295658 0.862880 0.219054 0.049 Uiso 1 1 calc R U . . .
C00W C 0.3974(4) 0.4133(9) 0.4780(3) 0.0534(16) Uani 1 1 d . . . . .
H00W H 0.420734 0.340447 0.469243 0.064 Uiso 1 1 calc R U . . .
C00X C 0.5786(4) 0.1778(6) 0.2557(4) 0.0469(15) Uani 1 1 d . . . . .
H00X H 0.632783 0.177742 0.250299 0.056 Uiso 1 1 calc R U . . .
C00Y C 0.5394(4) 0.2875(6) 0.2655(4) 0.0446(15) Uani 1 1 d . . . . .
C00Z C 0.4571(4) 0.2864(6) 0.2712(4) 0.0459(15) Uani 1 1 d . . . . .
H00Z H 0.429745 0.357336 0.275253 0.055 Uiso 1 1 calc R U . . .
C010 C 0.2167(4) 0.7659(7) 0.0807(3) 0.0518(16) Uani 1 1 d . . . . .
H010 H 0.178173 0.783832 0.048807 0.062 Uiso 1 1 calc R U . . .
C011 C 0.6008(4) 0.7403(7) 0.0543(3) 0.0504(16) Uani 1 1 d . . . . .
H011 H 0.632159 0.770546 0.020230 0.060 Uiso 1 1 calc R U . . .
C012 C 0.2304(4) 0.8411(7) 0.1347(4) 0.0534(17) Uani 1 1 d . . . . .
H012 H 0.201541 0.910587 0.138852 0.064 Uiso 1 1 calc R U . . .
C013 C 0.3827(4) 0.6249(7) 0.4568(4) 0.0528(16) Uani 1 1 d . . . . .
H013 H 0.398554 0.690930 0.432400 0.063 Uiso 1 1 calc R U . . .
C014 C 0.4169(4) 0.1799(6) 0.2707(4) 0.0503(16) Uani 1 1 d . . . . .
H014 H 0.362554 0.179116 0.275348 0.060 Uiso 1 1 calc R U . . .
C015 C 0.4579(5) 0.0737(7) 0.2633(5) 0.062(2) Uani 1 1 d . . . . .
H015 H 0.430787 0.002255 0.264523 0.075 Uiso 1 1 calc R U . . .
C016 C 0.3354(5) 0.4240(9) 0.5298(3) 0.0579(18) Uani 1 1 d . . . . .
C017 C 0.5394(4) 0.0733(6) 0.2540(4) 0.0540(17) Uani 1 1 d . . . . .
H017 H 0.566107 0.002590 0.246767 0.065 Uiso 1 1 calc R U . . .
C018 C 0.2122(9) 0.4519(13) 0.6196(6) 0.106(5) Uani 1 1 d . . . . .
H018 H 0.166349 0.457038 0.644541 0.127 Uiso 1 1 calc R U . . .
C019 C 0.3020(6) 0.5373(9) 0.5391(4) 0.065(2) Uani 1 1 d . . . . .
C01A C 0.3137(7) 0.3266(11) 0.5680(5) 0.083(3) Uani 1 1 d . . . . .
H01A H 0.338333 0.253901 0.561819 0.100 Uiso 1 1 calc R U . . .
C01B C 0.3267(5) 0.6371(8) 0.5031(4) 0.0588(18) Uani 1 1 d . . . . .
H01B H 0.304352 0.710904 0.511251 0.071 Uiso 1 1 calc R U . . .
C01D C 0.2394(8) 0.5437(13) 0.5885(5) 0.093(4) Uani 1 1 d . . . . .
H01D H 0.217798 0.617428 0.598104 0.112 Uiso 1 1 calc R U . . .
C01E C 0.2557(11) 0.3383(16) 0.6149(6) 0.122(6) Uani 1 1 d . . . . .
H01E H 0.243593 0.275657 0.643424 0.146 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
Br01 C00I 1.906(6) . ?
O004 C00F 1.416(6) . ?
O004 C00L 1.438(7) . ?
O005 C00A 1.205(7) . ?
O006 C00B 1.199(7) . ?
N007 H007 0.8600 . ?
N007 C00H 1.377(7) . ?
N007 C00M 1.450(6) . ?
N008 C00A 1.384(6) . ?
N008 C00B 1.402(7) . ?
N008 C00J 1.434(6) . ?
C009 C00L 1.471(9) . ?
C009 C00W 1.355(10) . ?
C009 C013 1.450(10) . ?
C00A C00F 1.542(7) . ?
C00B C00E 1.490(7) . ?
C00C C00I 1.389(8) . ?
C00C C00M 1.529(7) . ?
C00C C00U 1.392(8) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.430(8) . ?
C00D C00R 1.386(8) . ?
C00E C00F 1.512(7) . ?
C00E C00O 1.348(8) . ?
C00F C00M 1.570(7) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.387(8) . ?
C00G C00P 1.393(9) . ?
C00H C00V 1.379(8) . ?
C00I C00K 1.382(9) . ?
C00J C00N 1.378(8) . ?
C00J C00S 1.370(8) . ?
C00K H00K 0.9300 . ?
C00K C011 1.393(11) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Y 1.457(8) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.391(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.390(7) . ?
C00R H00R 0.9300 . ?
C00R C010 1.362(10) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.375(8) . ?
C00T C011 1.380(10) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C012 1.392(9) . ?
C00W H00W 0.9300 . ?
C00W C016 1.486(11) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.419(9) . ?
C00X C017 1.356(10) . ?
C00Y C00Z 1.407(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.383(9) . ?
C010 H010 0.9300 . ?
C010 C012 1.383(11) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01B 1.338(11) . ?
C014 H014 0.9300 . ?
C014 C015 1.396(11) . ?
C015 H015 0.9300 . ?
C015 C017 1.401(11) . ?
C016 C019 1.412(15) . ?
C016 C01A 1.388(14) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01D 1.294(18) . ?
C018 C01E 1.48(2) . ?
C019 C01B 1.400(13) . ?
C019 C01D 1.457(15) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.369(18) . ?
C01B H01B 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?

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
C00F O004 C00L 115.0(4) . . ?
C00H N007 H007 119.1 . . ?
C00H N007 C00M 121.7(4) . . ?
C00M N007 H007 119.1 . . ?
C00A N008 C00B 113.2(4) . . ?
C00A N008 C00J 123.3(4) . . ?
C00B N008 C00J 123.4(4) . . ?
C00W C009 C00L 122.8(7) . . ?
C00W C009 C013 120.7(7) . . ?
C013 C009 C00L 116.5(6) . . ?
O005 C00A N008 126.0(5) . . ?
O005 C00A C00F 125.6(4) . . ?
N008 C00A C00F 108.3(4) . . ?
O006 C00B N008 124.8(5) . . ?
O006 C00B C00E 128.9(5) . . ?
N008 C00B C00E 106.3(4) . . ?
C00I C00C C00M 123.2(5) . . ?
C00I C00C C00U 116.3(5) . . ?
C00U C00C C00M 120.5(5) . . ?
C00H C00D H00D 120.8 . . ?
C00R C00D H00D 120.8 . . ?
C00R C00D C00H 118.4(5) . . ?
C00B C00E C00F 108.1(4) . . ?
C00O C00E C00B 117.7(5) . . ?
C00O C00E C00F 134.1(5) . . ?
O004 C00F C00A 109.5(4) . . ?
O004 C00F C00E 117.5(4) . . ?
O004 C00F C00M 106.5(4) . . ?
C00A C00F C00M 108.7(4) . . ?
C00E C00F C00A 102.1(4) . . ?
C00E C00F C00M 112.3(4) . . ?
C00N C00G H00G 120.0 . . ?
C00N C00G C00P 119.9(6) . . ?
C00P C00G H00G 120.0 . . ?
N007 C00H C00D 121.1(5) . . ?
N007 C00H C00V 120.7(5) . . ?
C00V C00H C00D 118.2(5) . . ?
C00C C00I Br01 121.4(4) . . ?
C00K C00I Br01 115.6(5) . . ?
C00K C00I C00C 123.0(6) . . ?
C00N C00J N008 119.4(5) . . ?
C00S C00J N008 119.7(5) . . ?
C00S C00J C00N 120.8(5) . . ?
C00I C00K H00K 120.5 . . ?
C00I C00K C011 118.9(6) . . ?
C011 C00K H00K 120.5 . . ?
O004 C00L C009 108.7(5) . . ?
O004 C00L H00A 109.9 . . ?
O004 C00L H00B 109.9 . . ?
C009 C00L H00A 109.9 . . ?
C009 C00L H00B 109.9 . . ?
H00A C00L H00B 108.3 . . ?
N007 C00M C00C 112.2(4) . . ?
N007 C00M C00F 109.4(4) . . ?
N007 C00M H00M 107.7 . . ?
C00C C00M C00F 112.0(4) . . ?
C00C C00M H00M 107.7 . . ?
C00F C00M H00M 107.7 . . ?
C00G C00N H00N 120.0 . . ?
C00J C00N C00G 120.0(6) . . ?
C00J C00N H00N 120.0 . . ?
C00E C00O H00O 112.6 . . ?
C00E C00O C00Y 134.9(5) . . ?
C00Y C00O H00O 112.6 . . ?
C00G C00P H00P 120.4 . . ?
C00Q C00P C00G 119.3(6) . . ?
C00Q C00P H00P 120.4 . . ?
C00P C00Q H00Q 119.9 . . ?
C00S C00Q C00P 120.3(5) . . ?
C00S C00Q H00Q 119.9 . . ?
C00D C00R H00R 118.6 . . ?
C010 C00R C00D 122.8(6) . . ?
C010 C00R H00R 118.6 . . ?
C00J C00S C00Q 119.7(5) . . ?
C00J C00S H00S 120.2 . . ?
C00Q C00S H00S 120.2 . . ?
C00U C00T H00T 119.8 . . ?
C00U C00T C011 120.3(7) . . ?
C011 C00T H00T 119.8 . . ?
C00C C00U H00U 118.9 . . ?
C00T C00U C00C 122.1(6) . . ?
C00T C00U H00U 118.9 . . ?
C00H C00V H00V 119.2 . . ?
C00H C00V C012 121.7(6) . . ?
C012 C00V H00V 119.2 . . ?
C009 C00W H00W 120.6 . . ?
C009 C00W C016 118.8(9) . . ?
C016 C00W H00W 120.6 . . ?
C00Y C00X H00X 119.0 . . ?
C017 C00X H00X 119.0 . . ?
C017 C00X C00Y 122.1(6) . . ?
C00X C00Y C00O 116.7(5) . . ?
C00Z C00Y C00O 124.9(6) . . ?
C00Z C00Y C00X 118.2(6) . . ?
C00Y C00Z H00Z 120.0 . . ?
C014 C00Z C00Y 120.0(6) . . ?
C014 C00Z H00Z 120.0 . . ?
C00R C010 H010 120.4 . . ?
C00R C010 C012 119.1(6) . . ?
C012 C010 H010 120.4 . . ?
C00K C011 H011 120.3 . . ?
C00T C011 C00K 119.4(6) . . ?
C00T C011 H011 120.3 . . ?
C00V C012 H012 120.1 . . ?
C010 C012 C00V 119.9(6) . . ?
C010 C012 H012 120.1 . . ?
C009 C013 H013 119.2 . . ?
C01B C013 C009 121.7(8) . . ?
C01B C013 H013 119.2 . . ?
C00Z C014 H014 120.1 . . ?
C00Z C014 C015 119.9(6) . . ?
C015 C014 H014 120.1 . . ?
C014 C015 H015 119.5 . . ?
C014 C015 C017 120.9(7) . . ?
C017 C015 H015 119.5 . . ?
C019 C016 C00W 117.0(8) . . ?
C01A C016 C00W 120.5(10) . . ?
C01A C016 C019 122.5(9) . . ?
C00X C017 C015 118.7(7) . . ?
C00X C017 H017 120.6 . . ?
C015 C017 H017 120.6 . . ?
C01D C018 H018 120.6 . . ?
C01D C018 C01E 118.8(13) . . ?
C01E C018 H018 120.6 . . ?
C016 C019 C01D 115.5(10) . . ?
C01B C019 C016 122.6(8) . . ?
C01B C019 C01D 121.9(10) . . ?
C016 C01A H01A 120.3 . . ?
C01E C01A C016 119.5(13) . . ?
C01E C01A H01A 120.3 . . ?
C013 C01B C019 119.1(9) . . ?
C013 C01B H01B 120.5 . . ?
C019 C01B H01B 120.5 . . ?
C018 C01D C019 123.3(14) . . ?
C018 C01D H01D 118.4 . . ?
C019 C01D H01D 118.4 . . ?
C018 C01E H01E 120.3 . . ?
C01A C01E C018 119.3(13) . . ?
C01A C01E H01E 120.3 . . ?

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
Br01 C00I C00K C011 175.5(5) . . . . ?
O004 C00F C00M N007 54.3(5) . . . . ?
O004 C00F C00M C00C 179.3(4) . . . . ?
O005 C00A C00F O004 -45.9(7) . . . . ?
O005 C00A C00F C00E -171.1(5) . . . . ?
O005 C00A C00F C00M 70.1(6) . . . . ?
O006 C00B C00E C00F -169.1(6) . . . . ?
O006 C00B C00E C00O 14.6(10) . . . . ?
N007 C00H C00V C012 -177.6(6) . . . . ?
N008 C00A C00F O004 136.0(4) . . . . ?
N008 C00A C00F C00E 10.8(5) . . . . ?
N008 C00A C00F C00M -108.0(5) . . . . ?
N008 C00B C00E C00F 12.4(6) . . . . ?
N008 C00B C00E C00O -163.9(5) . . . . ?
N008 C00J C00N C00G -179.3(5) . . . . ?
N008 C00J C00S C00Q 179.4(5) . . . . ?
C009 C00W C016 C019 1.2(9) . . . . ?
C009 C00W C016 C01A -177.2(7) . . . . ?
C009 C013 C01B C019 -1.0(11) . . . . ?
C00A N008 C00B O006 176.0(6) . . . . ?
C00A N008 C00B C00E -5.4(6) . . . . ?
C00A N008 C00J C00N 53.2(7) . . . . ?
C00A N008 C00J C00S -125.3(6) . . . . ?
C00A C00F C00M N007 -63.6(5) . . . . ?
C00A C00F C00M C00C 61.4(5) . . . . ?
C00B N008 C00A O005 178.3(5) . . . . ?
C00B N008 C00A C00F -3.7(6) . . . . ?
C00B N008 C00J C00N -129.9(6) . . . . ?
C00B N008 C00J C00S 51.5(7) . . . . ?
C00B C00E C00F O004 -133.6(5) . . . . ?
C00B C00E C00F C00A -13.9(6) . . . . ?
C00B C00E C00F C00M 102.4(5) . . . . ?
C00B C00E C00O C00Y 176.8(7) . . . . ?
C00C C00I C00K C011 -0.7(9) . . . . ?
C00D C00H C00V C012 0.0(9) . . . . ?
C00D C00R C010 C012 -0.5(11) . . . . ?
C00E C00F C00M N007 -175.8(4) . . . . ?
C00E C00F C00M C00C -50.8(6) . . . . ?
C00E C00O C00Y C00X 177.8(8) . . . . ?
C00E C00O C00Y C00Z 2.7(13) . . . . ?
C00F O004 C00L C009 159.7(5) . . . . ?
C00F C00E C00O C00Y 1.7(13) . . . . ?
C00G C00P C00Q C00S 2.1(9) . . . . ?
C00H N007 C00M C00C 57.8(6) . . . . ?
C00H N007 C00M C00F -177.3(5) . . . . ?
C00H C00D C00R C010 1.5(10) . . . . ?
C00H C00V C012 C010 1.1(12) . . . . ?
C00I C00C C00M N007 -138.1(5) . . . . ?
C00I C00C C00M C00F 98.5(6) . . . . ?
C00I C00C C00U C00T -0.2(9) . . . . ?
C00I C00K C011 C00T 1.3(10) . . . . ?
C00J N008 C00A O005 -4.6(8) . . . . ?
C00J N008 C00A C00F 173.4(5) . . . . ?
C00J N008 C00B O006 -1.1(9) . . . . ?
C00J N008 C00B C00E 177.5(5) . . . . ?
C00L O004 C00F C00A -67.6(6) . . . . ?
C00L O004 C00F C00E 48.2(7) . . . . ?
C00L O004 C00F C00M 175.0(5) . . . . ?
C00L C009 C00W C016 179.1(5) . . . . ?
C00L C009 C013 C01B -179.2(6) . . . . ?
C00M N007 C00H C00D 24.8(8) . . . . ?
C00M N007 C00H C00V -157.7(5) . . . . ?
C00M C00C C00I Br01 5.6(7) . . . . ?
C00M C00C C00I C00K -178.4(5) . . . . ?
C00M C00C C00U C00T 178.4(5) . . . . ?
C00N C00G C00P C00Q -2.0(9) . . . . ?
C00N C00J C00S C00Q 0.8(8) . . . . ?
C00O C00E C00F O004 41.8(9) . . . . ?
C00O C00E C00F C00A 161.6(7) . . . . ?
C00O C00E C00F C00M -82.2(8) . . . . ?
C00O C00Y C00Z C014 178.4(7) . . . . ?
C00P C00G C00N C00J 1.4(9) . . . . ?
C00P C00Q C00S C00J -1.5(9) . . . . ?
C00R C00D C00H N007 176.4(5) . . . . ?
C00R C00D C00H C00V -1.2(8) . . . . ?
C00R C010 C012 C00V -0.9(12) . . . . ?
C00S C00J C00N C00G -0.8(8) . . . . ?
C00U C00C C00I Br01 -175.9(4) . . . . ?
C00U C00C C00I C00K 0.1(8) . . . . ?
C00U C00C C00M N007 43.5(7) . . . . ?
C00U C00C C00M C00F -79.9(6) . . . . ?
C00U C00T C011 C00K -1.4(11) . . . . ?
C00W C009 C00L O004 117.7(6) . . . . ?
C00W C009 C013 C01B 0.5(10) . . . . ?
C00W C016 C019 C01B -1.8(10) . . . . ?
C00W C016 C019 C01D 177.8(7) . . . . ?
C00W C016 C01A C01E -179.2(10) . . . . ?
C00X C00Y C00Z C014 3.3(11) . . . . ?
C00Y C00X C017 C015 -1.1(13) . . . . ?
C00Y C00Z C014 C015 -1.2(12) . . . . ?
C00Z C014 C015 C017 -2.1(13) . . . . ?
C011 C00T C00U C00C 0.8(10) . . . . ?
C013 C009 C00L O004 -62.7(7) . . . . ?
C013 C009 C00W C016 -0.6(8) . . . . ?
C014 C015 C017 C00X 3.3(14) . . . . ?
C016 C019 C01B C013 1.7(11) . . . . ?
C016 C019 C01D C018 -3.7(16) . . . . ?
C016 C01A C01E C018 5.5(19) . . . . ?
C017 C00X C00Y C00O -177.7(8) . . . . ?
C017 C00X C00Y C00Z -2.2(12) . . . . ?
C019 C016 C01A C01E 2.5(15) . . . . ?
C01A C016 C019 C01B 176.6(8) . . . . ?
C01A C016 C019 C01D -3.9(12) . . . . ?
C01B C019 C01D C018 175.8(11) . . . . ?
C01D C018 C01E C01A -13(2) . . . . ?
C01D C019 C01B C013 -177.8(8) . . . . ?
C01E C018 C01D C019 12(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.542 0.500 157.2 66.2 ?
2 -0.131 -0.906 0.000 610.6 93.9 ?
3 0.500 0.042 0.500 157.2 66.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# 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_yuanhx_210225
_database_code_depnum_ccdc_archive 'CCDC 2070773'
loop_
_audit_author_name
_audit_author_address
yuanhaoxuan
;University
China
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 Br3 N2 O3'
_chemical_formula_sum            'C37 H27 Br3 N2 O3'
_chemical_formula_weight         787.33
_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'
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                   8.42920(10)
_cell_length_b                   17.26420(10)
_cell_length_c                   22.5485(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3281.33(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18860
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6390
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    4.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34250
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.960
_diffrn_reflns_theta_min         3.224
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 128.00   0.50    0.05    --  107.00 124.00  42.00   92
  2  ω    130.00 156.00   0.50    0.05    --  107.00 124.00  42.00   52
  3  ω    115.00 159.00   0.50    0.05    --  107.00  33.00 -18.00   88
  4  ω    -19.00  40.00   0.50    0.05    --   46.62 -33.00-177.00  118
  5  ω     37.00  71.00   0.50    0.05    --  107.00 -61.00 -90.00   68
  6  ω     34.00  59.00   0.50    0.05    --  107.00 -61.00 -60.00   50
  7  ω    -29.00  27.00   0.50    0.05    --   46.62 -19.00  60.00  112
  8  ω     34.00  59.00   0.50    0.05    --  107.00 -61.00  60.00   50
  9  ω    -78.00 -29.00   0.50    0.05    -- -100.00  90.00 151.00   98
 10  ω    -95.00 -41.00   0.50    0.05    -- -100.00  77.00 150.00  108
 11  ω   -102.00 -36.00   0.50    0.05    -- -100.00  77.00 120.00  132
 12  ω   -102.00 -33.00   0.50    0.05    -- -100.00  77.00-120.00  138
 13  ω    -18.00  29.00   0.50    0.05    --  -46.62  19.00  60.00   94
 14  ω   -119.00 -83.00   0.50    0.05    --  -46.62-125.00   0.00   72
 15  ω     59.00 108.00   0.50    0.05    --   46.37  33.00 -18.00   98
 16  ω     -5.00  22.00   0.50    0.05    --  -46.37  19.00 -30.00   54
 17  ω    -69.00 -44.00   0.50    0.05    -- -100.00  61.00 120.00   50
 18  ω     34.00  73.00   0.50    0.05    --  107.00 -61.00  90.00   78
 19  ω     43.00  90.00   0.50    0.05    --  107.00 -90.00  37.00   94
 20  ω     38.00  95.00   0.50    0.05    --  107.00 -77.00-120.00  114
 21  ω     38.00  65.00   0.50    0.05    --  107.00-125.00-150.00   54
 22  ω    128.00 164.00   0.50    0.05    --  107.00  77.00 120.00   72
 23  ω     83.00 118.00   0.50    0.05    --  107.00  77.00 120.00   70
 24  ω     48.00  79.00   0.50    0.05    --  107.00 -94.00  90.00   62
 25  ω    142.00 170.00   0.50    0.05    --  107.00  30.00  30.00   56
 26  ω     69.00 106.00   0.50    0.05    --  107.00 -77.00 -90.00   74
 27  ω     37.00  94.00   0.50    0.05    --  107.00 -77.00-180.00  114
 28  ω    140.00 176.00   0.50    0.05    --  107.00  45.00-150.00   72
 29  ω     85.00 111.00   0.50    0.05    --  107.00-125.00-150.00   52
 30  ω     93.00 131.00   0.50    0.05    --  107.00  45.00-150.00   76
 31  ω   -118.00 -23.00   0.50    0.05    --  -46.37 -77.00-120.00  190
 32  ω   -118.00 -23.00   0.50    0.05    --  -46.37 -77.00  30.00  190
 33  ω   -118.00 -56.00   0.50    0.05    --  -46.37 -57.00 -60.00  124
 34  ω   -118.00 -30.00   0.50    0.05    --  -46.37 -57.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1819416000
_diffrn_orient_matrix_UB_12      0.0066337000
_diffrn_orient_matrix_UB_13      0.0039596000
_diffrn_orient_matrix_UB_21      -0.0079334000
_diffrn_orient_matrix_UB_22      -0.0810189000
_diffrn_orient_matrix_UB_23      0.0285061000
_diffrn_orient_matrix_UB_31      0.0152607000
_diffrn_orient_matrix_UB_32      0.0368292000
_diffrn_orient_matrix_UB_33      0.0619616000
_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         0.755
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                6367
_reflns_number_total             6776
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.067
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0741
_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 Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C24(H24), C6(H6), C26(H26), C25(H25), C3(H3), C14(H14), C23(H23),
 C22(H22), C13(H13), C27(H27), C41(H41), C29(H29), C31(H31), C5(H5), C12(H12),
 C11(H11), C32(H32), C30(H30), C33(H33), C37(H37), C39(H39), C40(H40), C38(H38)
;
_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
Br44 Br 0.14079(6) 0.46674(3) 0.38843(2) 0.02543(12) Uani 1 1 d . . . . .
Br15 Br 0.66057(6) 0.56430(3) 0.64892(2) 0.02680(12) Uani 1 1 d . . . . .
Br45 Br 0.77137(6) 0.45328(3) 0.30551(2) 0.03580(14) Uani 1 1 d . . . . .
O42 O 0.2258(4) 0.61784(17) 0.74643(12) 0.0221(6) Uani 1 1 d . . . . .
O34 O 0.1411(4) 0.44981(16) 0.58520(11) 0.0205(6) Uani 1 1 d . . . . .
O43 O 0.0048(4) 0.60010(16) 0.56149(12) 0.0214(6) Uani 1 1 d . . . . .
N20 N 0.0989(4) 0.6274(2) 0.65572(14) 0.0176(7) Uani 1 1 d . . . . .
N7 N 0.3032(4) 0.5196(2) 0.50355(14) 0.0199(8) Uani 1 1 d . . . . .
H7 H 0.203617 0.519174 0.495194 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0194(5) 0.7000(2) 0.66743(18) 0.0194(9) Uani 1 1 d . . . . .
C9 C 0.4158(5) 0.6185(2) 0.56914(17) 0.0186(9) Uani 1 1 d . . . . .
C2 C 0.3620(5) 0.4804(2) 0.40294(17) 0.0181(8) Uani 1 1 d . . . . .
C24 C -0.1254(6) 0.8400(3) 0.6913(2) 0.0288(10) Uani 1 1 d . . . . .
H24 H -0.174115 0.887140 0.699385 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5423(5) 0.6396(3) 0.60534(19) 0.0229(9) Uani 1 1 d . . . . .
C28 C 0.4258(5) 0.3978(2) 0.69448(19) 0.0217(9) Uani 1 1 d . . . . .
C6 C 0.5748(6) 0.5163(3) 0.46720(18) 0.0223(9) Uani 1 1 d . . . . .
H6 H 0.612547 0.533367 0.503696 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0290(6) 0.7585(3) 0.62618(19) 0.0238(10) Uani 1 1 d . . . . .
H26 H 0.083285 0.751023 0.590725 0.029 Uiso 1 1 calc R U . . .
C36 C -0.0669(6) 0.3577(3) 0.58573(19) 0.0224(9) Uani 1 1 d . . . . .
C25 C -0.0441(6) 0.8293(3) 0.6385(2) 0.0283(11) Uani 1 1 d . . . . .
H25 H -0.038221 0.869433 0.611061 0.034 Uiso 1 1 calc R U . . .
C1 C 0.4113(5) 0.5052(2) 0.45961(18) 0.0193(9) Uani 1 1 d . . . . .
C3 C 0.4659(5) 0.4643(3) 0.35756(17) 0.0221(9) Uani 1 1 d . . . . .
H3 H 0.429577 0.446149 0.321156 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3490(6) 0.6770(2) 0.53480(17) 0.0226(9) Uani 1 1 d . . . . .
H14 H 0.266636 0.664613 0.509050 0.027 Uiso 1 1 calc R U . . .
C23 C -0.1337(6) 0.7802(3) 0.73205(19) 0.0258(10) Uani 1 1 d . . . . .
H23 H -0.188379 0.787115 0.767474 0.031 Uiso 1 1 calc R U . . .
C22 C -0.0606(6) 0.7098(3) 0.72016(18) 0.0225(9) Uani 1 1 d . . . . .
H22 H -0.065711 0.669568 0.747556 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4009(6) 0.7533(3) 0.5376(2) 0.0279(11) Uani 1 1 d . . . . .
H13 H 0.354507 0.791113 0.513889 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2000(5) 0.5920(2) 0.69735(18) 0.0185(9) Uani 1 1 d . . . . .
C27 C 0.3491(5) 0.4722(2) 0.70471(16) 0.0198(8) Uani 1 1 d . . . . .
H27 H 0.363346 0.490826 0.743049 0.024 Uiso 1 1 calc R U . . .
C41 C -0.0525(7) 0.2799(3) 0.5990(2) 0.0338(12) Uani 1 1 d . . . . .
H41 H 0.007303 0.264407 0.631573 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4155(6) 0.3548(3) 0.64207(19) 0.0259(10) Uani 1 1 d . . . . .
H29 H 0.357283 0.373818 0.610214 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2105(5) 0.5188(2) 0.60614(17) 0.0182(8) Uani 1 1 d . . . . .
C16 C 0.0902(5) 0.5863(2) 0.60285(17) 0.0187(9) Uani 1 1 d . . . . .
C31 C 0.5783(7) 0.2540(3) 0.6845(2) 0.0352(12) Uani 1 1 d . . . . .
H31 H 0.628517 0.206245 0.681016 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6820(5) 0.5024(3) 0.42155(18) 0.0223(9) Uani 1 1 d . . . . .
H5 H 0.789885 0.511000 0.427151 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5229(6) 0.7725(3) 0.5763(2) 0.0308(11) Uani 1 1 d . . . . .
H12 H 0.555929 0.823707 0.579514 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5950(6) 0.7161(3) 0.6097(2) 0.0300(11) Uani 1 1 d . . . . .
H11 H 0.678103 0.728679 0.635046 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3528(5) 0.5356(2) 0.56372(16) 0.0193(8) Uani 1 1 d . . . . .
H8 H 0.439071 0.499852 0.573762 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2613(5) 0.5200(2) 0.67020(17) 0.0169(8) Uani 1 1 d . . . . .
C4 C 0.6257(5) 0.4758(3) 0.36770(18) 0.0231(9) Uani 1 1 d . . . . .
C35 C 0.0149(5) 0.4190(2) 0.62177(18) 0.0216(9) Uani 1 1 d . . . . .
H35A H -0.059201 0.459698 0.632401 0.026 Uiso 1 1 calc R U . . .
H35B H 0.057996 0.396885 0.657884 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5897(7) 0.2957(3) 0.7365(2) 0.0360(12) Uani 1 1 d . . . . .
H32 H 0.648116 0.276132 0.768099 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4920(6) 0.2836(3) 0.6374(2) 0.0298(11) Uani 1 1 d . . . . .
H30 H 0.484985 0.255561 0.602272 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5138(6) 0.3669(3) 0.7418(2) 0.0282(10) Uani 1 1 d . . . . .
H33 H 0.521527 0.394484 0.777093 0.034 Uiso 1 1 calc R U . . .
C37 C -0.1565(7) 0.3789(3) 0.5369(2) 0.0357(12) Uani 1 1 d . . . . .
H37 H -0.166231 0.431057 0.527326 0.043 Uiso 1 1 calc R U . . .
C39 C -0.2156(7) 0.2463(3) 0.5158(2) 0.0373(13) Uani 1 1 d . . . . .
H39 H -0.264886 0.208915 0.492543 0.045 Uiso 1 1 calc R U . . .
C40 C -0.1270(7) 0.2247(3) 0.5638(3) 0.0412(13) Uani 1 1 d . . . . .
H40 H -0.116435 0.172493 0.573030 0.049 Uiso 1 1 calc R U . . .
C38 C -0.2318(8) 0.3244(3) 0.5020(2) 0.0444(14) Uani 1 1 d . . . . .
H38 H -0.292641 0.339768 0.469702 0.053 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
Br44 C2 1.908(4) . ?
Br15 C10 1.910(4) . ?
Br45 C4 1.904(4) . ?
O42 C19 1.213(5) . ?
O34 C17 1.408(5) . ?
O34 C35 1.447(5) . ?
O43 C16 1.202(5) . ?
N20 C21 1.446(5) . ?
N20 C19 1.407(5) . ?
N20 C16 1.389(5) . ?
N7 H7 0.8600 . ?
N7 C1 1.369(5) . ?
N7 C8 1.446(5) . ?
C21 C26 1.375(6) . ?
C21 C22 1.378(6) . ?
C9 C10 1.391(6) . ?
C9 C14 1.392(6) . ?
C9 C8 1.532(6) . ?
C2 C1 1.410(6) . ?
C2 C3 1.375(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(7) . ?
C24 C23 1.383(6) . ?
C10 C11 1.397(6) . ?
C28 C27 1.457(6) . ?
C28 C29 1.398(6) . ?
C28 C33 1.404(6) . ?
C6 H6 0.9300 . ?
C6 C1 1.402(6) . ?
C6 C5 1.390(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.396(7) . ?
C36 C41 1.381(6) . ?
C36 C35 1.502(6) . ?
C36 C37 1.385(7) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.390(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.389(6) . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.387(7) . ?
C19 C18 1.478(6) . ?
C27 H27 0.9300 . ?
C27 C18 1.354(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.390(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C17 C16 1.547(6) . ?
C17 C8 1.561(6) . ?
C17 C18 1.507(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(7) . ?
C31 C30 1.384(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(7) . ?
C11 H11 0.9300 . ?
C8 H8 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.391(7) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.380(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(8) . ?
C39 C38 1.391(8) . ?
C40 H40 0.9300 . ?
C38 H38 0.9300 . ?

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
C17 O34 C35 115.1(3) . . ?
C19 N20 C21 122.4(3) . . ?
C16 N20 C21 125.1(3) . . ?
C16 N20 C19 112.5(3) . . ?
C1 N7 H7 119.3 . . ?
C1 N7 C8 121.4(4) . . ?
C8 N7 H7 119.3 . . ?
C26 C21 N20 119.1(4) . . ?
C26 C21 C22 121.5(4) . . ?
C22 C21 N20 119.4(4) . . ?
C10 C9 C14 116.5(4) . . ?
C10 C9 C8 123.9(4) . . ?
C14 C9 C8 119.6(4) . . ?
C1 C2 Br44 118.7(3) . . ?
C3 C2 Br44 118.0(3) . . ?
C3 C2 C1 123.3(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C9 C10 Br15 121.6(3) . . ?
C9 C10 C11 122.2(4) . . ?
C11 C10 Br15 116.2(4) . . ?
C29 C28 C27 125.1(4) . . ?
C29 C28 C33 118.2(4) . . ?
C33 C28 C27 116.7(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C1 121.7(4) . . ?
C21 C26 H26 120.6 . . ?
C21 C26 C25 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C41 C36 C35 121.8(4) . . ?
C41 C36 C37 118.5(4) . . ?
C37 C36 C35 119.7(4) . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N7 C1 C2 121.0(4) . . ?
N7 C1 C6 122.8(4) . . ?
C6 C1 C2 116.2(4) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(4) . . ?
C4 C3 H3 121.0 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
O42 C19 N20 123.9(4) . . ?
O42 C19 C18 128.6(4) . . ?
N20 C19 C18 107.5(3) . . ?
C28 C27 H27 113.2 . . ?
C18 C27 C28 133.6(4) . . ?
C18 C27 H27 113.2 . . ?
C36 C41 H41 119.9 . . ?
C36 C41 C40 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
O34 C17 C16 110.4(3) . . ?
O34 C17 C8 105.7(3) . . ?
O34 C17 C18 116.9(3) . . ?
C16 C17 C8 109.5(3) . . ?
C18 C17 C16 102.8(3) . . ?
C18 C17 C8 111.5(3) . . ?
O43 C16 N20 126.6(4) . . ?
O43 C16 C17 125.4(4) . . ?
N20 C16 C17 108.0(3) . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.7(5) . . ?
C30 C31 H31 120.1 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
N7 C8 C9 110.7(3) . . ?
N7 C8 C17 108.5(3) . . ?
N7 C8 H8 108.2 . . ?
C9 C8 C17 113.0(3) . . ?
C9 C8 H8 108.2 . . ?
C17 C8 H8 108.2 . . ?
C19 C18 C17 108.1(3) . . ?
C27 C18 C19 117.7(3) . . ?
C27 C18 C17 134.2(4) . . ?
C3 C4 Br45 118.6(3) . . ?
C3 C4 C5 121.9(4) . . ?
C5 C4 Br45 119.6(3) . . ?
O34 C35 C36 106.7(3) . . ?
O34 C35 H35A 110.4 . . ?
O34 C35 H35B 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.6 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(4) . . ?
C32 C33 H33 119.6 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(5) . . ?
C38 C37 H37 119.2 . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C38 C39 H39 120.2 . . ?
C41 C40 H40 119.6 . . ?
C39 C40 C41 120.8(5) . . ?
C39 C40 H40 119.6 . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?

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
Br44 C2 C1 N7 -0.2(5) . . . . ?
Br44 C2 C1 C6 -178.3(3) . . . . ?
Br44 C2 C3 C4 178.6(3) . . . . ?
Br15 C10 C11 C12 175.3(4) . . . . ?
O42 C19 C18 C27 5.4(7) . . . . ?
O42 C19 C18 C17 -173.2(4) . . . . ?
O34 C17 C16 O43 -44.7(5) . . . . ?
O34 C17 C16 N20 135.3(3) . . . . ?
O34 C17 C8 N7 41.7(4) . . . . ?
O34 C17 C8 C9 164.8(3) . . . . ?
O34 C17 C18 C19 -131.7(4) . . . . ?
O34 C17 C18 C27 50.1(7) . . . . ?
N20 C21 C26 C25 -178.2(4) . . . . ?
N20 C21 C22 C23 178.4(4) . . . . ?
N20 C19 C18 C27 -173.5(4) . . . . ?
N20 C19 C18 C17 7.9(4) . . . . ?
C21 N20 C19 O42 1.8(6) . . . . ?
C21 N20 C19 C18 -179.2(4) . . . . ?
C21 N20 C16 O43 -7.8(7) . . . . ?
C21 N20 C16 C17 172.2(4) . . . . ?
C21 C26 C25 C24 -0.3(7) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C9 C14 C13 C12 -0.5(7) . . . . ?
C2 C3 C4 Br45 179.7(3) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C24 C23 C22 C21 -0.3(7) . . . . ?
C10 C9 C14 C13 -2.2(6) . . . . ?
C10 C9 C8 N7 -143.6(4) . . . . ?
C10 C9 C8 C17 94.5(5) . . . . ?
C28 C27 C18 C19 179.0(4) . . . . ?
C28 C27 C18 C17 -2.9(8) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C6 C5 C4 Br45 -178.0(3) . . . . ?
C6 C5 C4 C3 1.6(7) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C36 C41 C40 C39 -0.2(9) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C25 C24 C23 C22 0.2(8) . . . . ?
C1 N7 C8 C9 76.4(5) . . . . ?
C1 N7 C8 C17 -159.0(4) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C1 C6 C5 C4 -1.2(7) . . . . ?
C3 C2 C1 N7 -179.2(4) . . . . ?
C3 C2 C1 C6 2.7(6) . . . . ?
C14 C9 C10 Br15 -173.5(3) . . . . ?
C14 C9 C10 C11 3.3(7) . . . . ?
C14 C9 C8 N7 34.0(5) . . . . ?
C14 C9 C8 C17 -88.0(4) . . . . ?
C14 C13 C12 C11 2.3(7) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C22 C21 C26 C25 0.2(7) . . . . ?
C13 C12 C11 C10 -1.3(7) . . . . ?
C19 N20 C21 C26 130.0(4) . . . . ?
C19 N20 C21 C22 -48.4(6) . . . . ?
C19 N20 C16 O43 174.3(4) . . . . ?
C19 N20 C16 C17 -5.7(5) . . . . ?
C27 C28 C29 C30 -179.0(5) . . . . ?
C27 C28 C33 C32 179.2(5) . . . . ?
C41 C36 C35 O34 109.0(5) . . . . ?
C41 C36 C37 C38 0.6(8) . . . . ?
C29 C28 C27 C18 -3.9(8) . . . . ?
C29 C28 C33 C32 0.4(7) . . . . ?
C17 O34 C35 C36 167.3(3) . . . . ?
C16 N20 C21 C26 -47.7(6) . . . . ?
C16 N20 C21 C22 134.0(4) . . . . ?
C16 N20 C19 O42 179.8(4) . . . . ?
C16 N20 C19 C18 -1.3(5) . . . . ?
C16 C17 C8 N7 -77.2(4) . . . . ?
C16 C17 C8 C9 45.9(4) . . . . ?
C16 C17 C18 C19 -10.6(4) . . . . ?
C16 C17 C18 C27 171.1(5) . . . . ?
C31 C32 C33 C28 -0.4(8) . . . . ?
C5 C6 C1 N7 -178.9(4) . . . . ?
C5 C6 C1 C2 -0.9(6) . . . . ?
C8 N7 C1 C2 172.1(4) . . . . ?
C8 N7 C1 C6 -10.0(6) . . . . ?
C8 C9 C10 Br15 4.1(6) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C8 C9 C14 C13 -179.9(4) . . . . ?
C8 C17 C16 O43 71.3(5) . . . . ?
C8 C17 C16 N20 -108.7(4) . . . . ?
C8 C17 C18 C19 106.6(4) . . . . ?
C8 C17 C18 C27 -71.7(6) . . . . ?
C18 C17 C16 O43 -170.1(4) . . . . ?
C18 C17 C16 N20 10.0(4) . . . . ?
C18 C17 C8 N7 169.7(3) . . . . ?
C18 C17 C8 C9 -67.2(4) . . . . ?
C35 O34 C17 C16 -67.4(4) . . . . ?
C35 O34 C17 C8 174.2(3) . . . . ?
C35 O34 C17 C18 49.5(5) . . . . ?
C35 C36 C41 C40 -178.5(5) . . . . ?
C35 C36 C37 C38 179.1(5) . . . . ?
C32 C31 C30 C29 -0.4(9) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C33 C28 C27 C18 177.4(5) . . . . ?
C33 C28 C29 C30 -0.4(7) . . . . ?
C37 C36 C41 C40 -0.1(8) . . . . ?
C37 C36 C35 O34 -69.5(5) . . . . ?
C40 C39 C38 C37 0.6(9) . . . . ?
C38 C39 C40 C41 -0.1(9) . . . . ?

_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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.739
