# 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_20210412-yanhl-jsq-2899
_database_code_depnum_ccdc_archive 'CCDC 2077845'
loop_
_audit_author_name
_audit_author_address
'shiqi jia'
;Chongqing University
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_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         'C32 H22 Br2 O3'
_chemical_formula_sum            'C32 H22 Br2 O3'
_chemical_formula_weight         614.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H22 Br2 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.8735(3)
_cell_length_b                   13.6168(5)
_cell_length_c                   24.1689(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2591.18(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.7970
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10534
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.042
_diffrn_reflns_theta_min         3.372
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  90.00   1.00   11.47    --   18.58 178.00  90.00   28
  2  ω    -44.00  53.00   1.00   11.47    --  -18.81  38.00 120.00   97
  3  ω    -75.00  -2.00   1.00   11.47    --  -18.81   0.00 120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0788812000
_diffrn_orient_matrix_UB_12      0.0006520000
_diffrn_orient_matrix_UB_13      -0.0141675000
_diffrn_orient_matrix_UB_21      -0.0120995000
_diffrn_orient_matrix_UB_22      -0.0496808000
_diffrn_orient_matrix_UB_23      -0.0079050000
_diffrn_orient_matrix_UB_31      -0.0417518000
_diffrn_orient_matrix_UB_32      0.0156667000
_diffrn_orient_matrix_UB_33      -0.0244597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                4360
_reflns_number_total             5957
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1412 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.049
_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)+(0.0230P)²+0.0878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C31(H31), C16(H16), C18(H18), C25(H25), C19(H19), C13(H13),
 C26(H26), C17(H17), C8(H8), C6(H6), C7(H7), C12(H12), C30(H30), C11(H11),
 C28(H28), C10(H10), C29(H29)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.25243(7) 0.62174(4) 0.39950(2) 0.04500(15) Uani 1 1 d . . . . .
Br2 Br 0.82993(8) 0.48797(4) 0.45956(3) 0.05783(19) Uani 1 1 d . . . . .
O1 O 0.2580(5) 0.2883(2) 0.34486(12) 0.0432(9) Uani 1 1 d . . . . .
O2 O 0.3803(4) 0.4238(2) 0.38339(12) 0.0334(8) Uani 1 1 d . . . . .
O3 O 0.4322(5) 0.5548(3) 0.51255(13) 0.0489(10) Uani 1 1 d . . . . .
C23 C 0.4907(6) 0.5807(3) 0.41640(17) 0.0296(12) Uani 1 1 d . . . . .
C22 C 0.5104(7) 0.4701(3) 0.40916(17) 0.0292(11) Uani 1 1 d . . . . .
C2 C 0.4169(7) 0.3275(4) 0.3564(2) 0.0370(13) Uani 1 1 d . . . . .
C20 C 0.6479(8) 0.3137(4) 0.42727(19) 0.0367(13) Uani 1 1 d . . . . .
C24 C 0.4950(7) 0.6089(4) 0.47846(19) 0.0361(12) Uani 1 1 d . . . . .
C21 C 0.6428(7) 0.4205(4) 0.42808(18) 0.0327(12) Uani 1 1 d . . . . .
C32 C 0.6025(6) 0.6390(4) 0.37862(19) 0.0365(12) Uani 1 1 d . . . . .
C5 C 0.7143(7) 0.3812(4) 0.23166(18) 0.0391(13) Uani 1 1 d . . . . .
C15 C 0.5266(7) 0.2670(4) 0.3939(2) 0.0371(13) Uani 1 1 d . . . . .
C27 C 0.6825(7) 0.7237(4) 0.3995(2) 0.0439(13) Uani 1 1 d . . . . .
C3 C 0.4925(7) 0.3524(4) 0.30109(19) 0.0377(13) Uani 1 1 d . . . . .
H3 H 0.417154 0.374156 0.274113 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6527(8) 0.3470(4) 0.28646(18) 0.0421(14) Uani 1 1 d . . . . .
H4 H 0.730592 0.320792 0.311331 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8664(7) 0.4364(4) 0.22735(19) 0.0364(13) Uani 1 1 d . . . . .
C31 C 0.6290(8) 0.6113(4) 0.3244(2) 0.0491(15) Uani 1 1 d . . . . .
H31 H 0.575478 0.555694 0.310479 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5151(8) 0.1648(4) 0.3937(2) 0.0505(15) Uani 1 1 d . . . . .
H16 H 0.436083 0.133569 0.371193 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7420(9) 0.1554(4) 0.4599(2) 0.0594(16) Uani 1 1 d . . . . .
H18 H 0.814556 0.118094 0.481800 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5686(8) 0.7027(4) 0.4924(2) 0.0488(15) Uani 1 1 d . . . . .
H25 H 0.554394 0.727017 0.528067 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7540(8) 0.2568(4) 0.4600(2) 0.0470(13) Uani 1 1 d . . . . .
H19 H 0.834518 0.287241 0.482306 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9131(7) 0.4750(4) 0.1746(2) 0.0422(14) Uani 1 1 d . . . . .
C13 C 0.9743(8) 0.4579(4) 0.2727(2) 0.0507(16) Uani 1 1 d . . . . .
H13 H 0.946917 0.434930 0.307785 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6551(7) 0.7547(4) 0.4564(2) 0.0487(14) Uani 1 1 d . . . . .
H26 H 0.701075 0.814277 0.467783 0.058 Uiso 1 1 calc R U . . .
C1 C 0.1459(8) 0.2719(5) 0.3905(2) 0.0606(17) Uani 1 1 d . . . . .
H1A H 0.039997 0.246144 0.377187 0.091 Uiso 1 1 calc R U . . .
H1B H 0.125902 0.332795 0.409448 0.091 Uiso 1 1 calc R U . . .
H1C H 0.196467 0.225697 0.415610 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6219(10) 0.1101(4) 0.4272(3) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.612606 0.042062 0.427543 0.080 Uiso 1 1 calc R U . . .
C8 C 0.8102(8) 0.4536(4) 0.1282(2) 0.0493(16) Uani 1 1 d . . . . .
H8 H 0.839788 0.478431 0.093638 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6213(8) 0.3618(4) 0.1856(2) 0.0517(16) Uani 1 1 d . . . . .
H6 H 0.523402 0.323921 0.188643 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6700(9) 0.3978(4) 0.1334(2) 0.0555(16) Uani 1 1 d . . . . .
H7 H 0.605028 0.382921 0.102344 0.067 Uiso 1 1 calc R U . . .
C12 C 1.1172(8) 0.5119(5) 0.2652(3) 0.069(2) Uani 1 1 d . . . . .
H12 H 1.187583 0.524107 0.295305 0.082 Uiso 1 1 calc R U . . .
C30 C 0.7350(10) 0.6662(5) 0.2907(2) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.750500 0.648300 0.253863 0.079 Uiso 1 1 calc R U . . .
C11 C 1.1613(10) 0.5495(5) 0.2133(3) 0.072(2) Uani 1 1 d . . . . .
H11 H 1.258834 0.587327 0.209120 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7913(8) 0.7766(5) 0.3648(3) 0.0636(19) Uani 1 1 d . . . . .
H28 H 0.846138 0.832309 0.378156 0.076 Uiso 1 1 calc R U . . .
C10 C 1.0617(9) 0.5305(5) 0.1699(3) 0.0619(18) Uani 1 1 d . . . . .
H10 H 1.092283 0.555114 0.135448 0.074 Uiso 1 1 calc R U . . .
C29 C 0.8173(9) 0.7471(5) 0.3116(3) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.891660 0.782132 0.289190 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 C23 2.000(5) . ?
Br2 C21 1.896(5) . ?
O1 C2 1.388(6) . ?
O1 C1 1.431(6) . ?
O2 C22 1.355(6) . ?
O2 C2 1.492(5) . ?
O3 C24 1.211(5) . ?
C23 C22 1.523(6) . ?
C23 C24 1.549(6) . ?
C23 C32 1.496(7) . ?
C22 C21 1.324(7) . ?
C2 C15 1.500(7) . ?
C2 C3 1.502(7) . ?
C20 C21 1.455(6) . ?
C20 C15 1.401(7) . ?
C20 C19 1.387(7) . ?
C24 C25 1.442(7) . ?
C32 C27 1.408(7) . ?
C32 C31 1.379(6) . ?
C5 C4 1.485(6) . ?
C5 C14 1.418(7) . ?
C5 C6 1.358(7) . ?
C15 C16 1.395(7) . ?
C27 C26 1.453(7) . ?
C27 C28 1.399(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.312(7) . ?
C4 H4 0.9300 . ?
C14 C9 1.427(7) . ?
C14 C13 1.417(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(7) . ?
C18 C17 1.379(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.313(7) . ?
C19 H19 0.9300 . ?
C9 C8 1.413(8) . ?
C9 C10 1.398(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.355(8) . ?
C26 H26 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.347(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(7) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.398(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.374(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.334(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(8) . ?
C10 H10 0.9300 . ?
C29 H29 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
C2 O1 C1 117.5(4) . . ?
C22 O2 C2 117.7(4) . . ?
C22 C23 Br1 110.4(3) . . ?
C22 C23 C24 110.8(4) . . ?
C24 C23 Br1 98.6(3) . . ?
C32 C23 Br1 106.2(3) . . ?
C32 C23 C22 113.2(4) . . ?
C32 C23 C24 116.5(4) . . ?
O2 C22 C23 115.9(4) . . ?
C21 C22 O2 121.1(4) . . ?
C21 C22 C23 123.0(5) . . ?
O1 C2 O2 104.6(4) . . ?
O1 C2 C15 115.4(4) . . ?
O1 C2 C3 105.4(4) . . ?
O2 C2 C15 109.2(4) . . ?
O2 C2 C3 105.5(4) . . ?
C15 C2 C3 115.7(5) . . ?
C15 C20 C21 116.2(5) . . ?
C19 C20 C21 124.6(5) . . ?
C19 C20 C15 119.0(5) . . ?
O3 C24 C23 119.9(4) . . ?
O3 C24 C25 123.0(5) . . ?
C25 C24 C23 117.1(4) . . ?
C22 C21 Br2 120.2(4) . . ?
C22 C21 C20 121.8(5) . . ?
C20 C21 Br2 117.9(4) . . ?
C27 C32 C23 118.6(4) . . ?
C31 C32 C23 121.6(5) . . ?
C31 C32 C27 119.8(5) . . ?
C14 C5 C4 120.5(5) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 C14 119.9(5) . . ?
C20 C15 C2 119.4(4) . . ?
C16 C15 C2 120.5(5) . . ?
C16 C15 C20 119.9(5) . . ?
C32 C27 C26 120.7(5) . . ?
C28 C27 C32 118.7(5) . . ?
C28 C27 C26 120.5(5) . . ?
C2 C3 H3 116.3 . . ?
C4 C3 C2 127.5(5) . . ?
C4 C3 H3 116.3 . . ?
C5 C4 H4 118.8 . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 H4 118.8 . . ?
C5 C14 C9 118.6(5) . . ?
C13 C14 C5 124.0(5) . . ?
C13 C14 C9 117.4(5) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(6) . . ?
C30 C31 H31 119.9 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(5) . . ?
C26 C25 H25 119.0 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C8 C9 C14 119.1(5) . . ?
C10 C9 C14 119.1(5) . . ?
C10 C9 C8 121.8(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C27 C26 H26 118.4 . . ?
C25 C26 C27 123.2(5) . . ?
C25 C26 H26 118.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.6(6) . . ?
C11 C12 H12 119.2 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(7) . . ?
C10 C11 H11 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.3(6) . . ?
C11 C10 H10 118.9 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?

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 C23 C22 O2 12.0(5) . . . . ?
Br1 C23 C22 C21 -165.9(4) . . . . ?
Br1 C23 C24 O3 80.1(5) . . . . ?
Br1 C23 C24 C25 -97.2(5) . . . . ?
Br1 C23 C32 C27 98.9(5) . . . . ?
Br1 C23 C32 C31 -81.4(5) . . . . ?
O1 C2 C15 C20 -151.7(4) . . . . ?
O1 C2 C15 C16 31.8(7) . . . . ?
O1 C2 C3 C4 -145.3(6) . . . . ?
O2 C22 C21 Br2 175.8(3) . . . . ?
O2 C22 C21 C20 -6.3(7) . . . . ?
O2 C2 C15 C20 -34.3(6) . . . . ?
O2 C2 C15 C16 149.2(5) . . . . ?
O2 C2 C3 C4 104.4(6) . . . . ?
O3 C24 C25 C26 171.1(6) . . . . ?
C23 C22 C21 Br2 -6.4(6) . . . . ?
C23 C22 C21 C20 171.6(4) . . . . ?
C23 C24 C25 C26 -11.7(8) . . . . ?
C23 C32 C27 C26 -0.9(8) . . . . ?
C23 C32 C27 C28 178.0(5) . . . . ?
C23 C32 C31 C30 -179.2(5) . . . . ?
C22 O2 C2 O1 167.2(4) . . . . ?
C22 O2 C2 C15 43.1(5) . . . . ?
C22 O2 C2 C3 -81.9(5) . . . . ?
C22 C23 C24 O3 -35.6(7) . . . . ?
C22 C23 C24 C25 147.1(5) . . . . ?
C22 C23 C32 C27 -139.8(5) . . . . ?
C22 C23 C32 C31 39.9(7) . . . . ?
C2 O2 C22 C23 157.3(4) . . . . ?
C2 O2 C22 C21 -24.7(6) . . . . ?
C2 C15 C16 C17 177.6(5) . . . . ?
C2 C3 C4 C5 -175.1(5) . . . . ?
C20 C15 C16 C17 1.1(8) . . . . ?
C24 C23 C22 O2 120.2(4) . . . . ?
C24 C23 C22 C21 -57.8(6) . . . . ?
C24 C23 C32 C27 -9.7(7) . . . . ?
C24 C23 C32 C31 170.1(5) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C21 C20 C15 C2 7.8(7) . . . . ?
C21 C20 C15 C16 -175.6(5) . . . . ?
C21 C20 C19 C18 174.9(5) . . . . ?
C32 C23 C22 O2 -106.8(5) . . . . ?
C32 C23 C22 C21 75.2(6) . . . . ?
C32 C23 C24 O3 -166.9(5) . . . . ?
C32 C23 C24 C25 15.8(7) . . . . ?
C32 C27 C26 C25 6.1(9) . . . . ?
C32 C27 C28 C29 0.8(9) . . . . ?
C32 C31 C30 C29 1.5(10) . . . . ?
C5 C14 C9 C8 -2.5(7) . . . . ?
C5 C14 C9 C10 179.3(5) . . . . ?
C5 C14 C13 C12 -179.6(6) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
C15 C2 C3 C4 -16.4(8) . . . . ?
C15 C20 C21 Br2 -167.2(3) . . . . ?
C15 C20 C21 C22 14.8(7) . . . . ?
C15 C20 C19 C18 0.2(8) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C27 C32 C31 C30 0.5(8) . . . . ?
C27 C28 C29 C30 1.3(10) . . . . ?
C3 C2 C15 C20 84.5(6) . . . . ?
C3 C2 C15 C16 -92.0(6) . . . . ?
C4 C5 C14 C9 -174.6(5) . . . . ?
C4 C5 C14 C13 3.9(8) . . . . ?
C4 C5 C6 C7 176.2(5) . . . . ?
C14 C5 C4 C3 136.8(6) . . . . ?
C14 C5 C6 C7 -1.8(9) . . . . ?
C14 C9 C8 C7 0.0(8) . . . . ?
C14 C9 C10 C11 -0.5(10) . . . . ?
C14 C13 C12 C11 1.3(10) . . . . ?
C31 C32 C27 C26 179.4(5) . . . . ?
C31 C32 C27 C28 -1.7(8) . . . . ?
C31 C30 C29 C28 -2.5(10) . . . . ?
C19 C20 C21 Br2 18.0(7) . . . . ?
C19 C20 C21 C22 -160.0(5) . . . . ?
C19 C20 C15 C2 -177.1(5) . . . . ?
C19 C20 C15 C16 -0.5(7) . . . . ?
C19 C18 C17 C16 1.0(9) . . . . ?
C9 C14 C13 C12 -1.0(8) . . . . ?
C9 C8 C7 C6 1.6(9) . . . . ?
C13 C14 C9 C8 178.9(5) . . . . ?
C13 C14 C9 C10 0.6(8) . . . . ?
C13 C12 C11 C10 -1.1(11) . . . . ?
C26 C27 C28 C29 179.7(6) . . . . ?
C1 O1 C2 O2 -59.5(5) . . . . ?
C1 O1 C2 C15 60.4(6) . . . . ?
C1 O1 C2 C3 -170.5(4) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C8 C9 C10 C11 -178.7(6) . . . . ?
C6 C5 C4 C3 -41.3(8) . . . . ?
C6 C5 C14 C9 3.4(8) . . . . ?
C6 C5 C14 C13 -178.1(5) . . . . ?
C12 C11 C10 C9 0.7(11) . . . . ?
C28 C27 C26 C25 -172.8(6) . . . . ?
C10 C9 C8 C7 178.2(5) . . . . ?

_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.763
