# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2233256'
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 Br O3'
_chemical_formula_sum            'C22 H19 Br O3'
_chemical_formula_weight         411.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.6120(7)
_cell_length_b                   13.2639(8)
_cell_length_c                   13.3533(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.195(2)
_cell_angle_gamma                90
_cell_volume                     1822.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54631
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.180
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                8106
_reflns_number_total             9374
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 3247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9374
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.019
_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)+(0.0284P)²+0.0754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C13(H13), C35(H35)
1.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C34(H34A,H34B), C36(H36A,H36B)
1.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C)
1.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C25(H25), C26(H26), C29(H29), C31(H31), C32(H32), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.5868(3) 0.7225(2) 0.6848(2) 0.0207(6) Uani 1 1 d . . . . .
C2 C 0.6595(3) 0.7447(2) 0.6143(2) 0.0225(6) Uani 1 1 d . . . . .
C3 C 0.7026(3) 0.6694(2) 0.5562(3) 0.0277(7) Uani 1 1 d . . . . .
H3 H 0.752374 0.687644 0.508804 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6734(3) 0.5707(3) 0.5674(3) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.699470 0.520843 0.525497 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6049(3) 0.5421(2) 0.6408(2) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.5639(3) 0.6180(2) 0.7020(2) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.5037(3) 0.5850(2) 0.7798(2) 0.0234(6) Uani 1 1 d . . . . .
H7 H 0.479596 0.632772 0.824700 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4801(3) 0.4849(2) 0.7908(3) 0.0281(7) Uani 1 1 d . . . . .
C9 C 0.5140(4) 0.4102(3) 0.7283(3) 0.0344(8) Uani 1 1 d . . . . .
H9 H 0.494412 0.341289 0.736628 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5762(4) 0.4396(3) 0.6549(3) 0.0336(7) Uani 1 1 d . . . . .
H10 H 0.600932 0.389894 0.612197 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5333(3) 0.8070(2) 0.7398(2) 0.0207(6) Uani 1 1 d . . . . .
C12 C 0.4781(3) 0.9009(2) 0.6714(2) 0.0239(6) Uani 1 1 d . . . . .
H12A H 0.532922 0.961913 0.688395 0.029 Uiso 1 1 calc R U . . .
H12B H 0.457395 0.887028 0.596260 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3583(3) 0.9016(2) 0.7167(2) 0.0243(6) Uani 1 1 d . . . . .
H13 H 0.369995 0.949048 0.776525 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3920(3) 0.7921(2) 0.7533(2) 0.0239(6) Uani 1 1 d . . . . .
H14A H 0.341446 0.740606 0.706502 0.029 Uiso 1 1 calc R U . . .
H14B H 0.388375 0.779787 0.825623 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6315(3) 0.8360(2) 0.8402(2) 0.0216(6) Uani 1 1 d . . . . .
C16 C 0.7377(3) 0.8978(2) 0.8368(3) 0.0282(7) Uani 1 1 d . . . . .
H16 H 0.744044 0.925593 0.772602 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8329(3) 0.9190(3) 0.9246(3) 0.0333(8) Uani 1 1 d . . . . .
H17 H 0.903240 0.961824 0.920490 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8268(3) 0.8783(3) 1.0191(3) 0.0337(7) Uani 1 1 d . . . . .
H18 H 0.893179 0.892183 1.079562 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7236(3) 0.8177(3) 1.0239(3) 0.0324(7) Uani 1 1 d . . . . .
H19 H 0.718719 0.789112 1.088108 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6262(3) 0.7980(2) 0.9358(2) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.554286 0.757529 0.941015 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2266(3) 0.9122(2) 0.6452(2) 0.0245(6) Uani 1 1 d . . . . .
C22 C 0.0052(3) 0.9476(3) 0.6317(3) 0.0480(10) Uani 1 1 d . . . . .
H22A H -0.051266 0.972938 0.674224 0.072 Uiso 1 1 calc R U . . .
H22B H -0.001104 0.992249 0.572190 0.072 Uiso 1 1 calc R U . . .
H22C H -0.022220 0.879482 0.607464 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3909(3) 0.6746(2) 0.3366(2) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.3211(3) 0.7185(2) 0.4003(2) 0.0254(6) Uani 1 1 d . . . . .
C25 C 0.2657(3) 0.6608(3) 0.4675(3) 0.0337(8) Uani 1 1 d . . . . .
H25 H 0.220289 0.693550 0.511352 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2769(3) 0.5585(3) 0.4698(3) 0.0366(8) Uani 1 1 d . . . . .
H26 H 0.239678 0.520337 0.515545 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3437(3) 0.5086(3) 0.4044(3) 0.0322(7) Uani 1 1 d . . . . .
C28 C 0.3999(3) 0.5667(2) 0.3358(3) 0.0260(6) Uani 1 1 d . . . . .
C29 C 0.4635(3) 0.5126(2) 0.2715(3) 0.0281(7) Uani 1 1 d . . . . .
H29 H 0.501575 0.548187 0.224570 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4710(3) 0.4096(3) 0.2757(3) 0.0341(8) Uani 1 1 d . . . . .
C31 C 0.4152(4) 0.3525(3) 0.3415(3) 0.0417(10) Uani 1 1 d . . . . .
H31 H 0.420308 0.280967 0.342342 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3529(4) 0.4029(3) 0.4044(3) 0.0417(9) Uani 1 1 d . . . . .
H32 H 0.314590 0.365258 0.449826 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4547(3) 0.7423(2) 0.2712(2) 0.0213(6) Uani 1 1 d . . . . .
C34 C 0.5943(3) 0.7125(2) 0.2602(2) 0.0233(6) Uani 1 1 d . . . . .
H34A H 0.642257 0.667551 0.315816 0.028 Uiso 1 1 calc R U . . .
H34B H 0.595561 0.685683 0.191288 0.028 Uiso 1 1 calc R U . . .
C35 C 0.6345(3) 0.8247(2) 0.2758(2) 0.0229(6) Uani 1 1 d . . . . .
H35 H 0.618040 0.860563 0.207954 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5212(3) 0.8401(2) 0.3265(2) 0.0235(6) Uani 1 1 d . . . . .
H36A H 0.470933 0.902510 0.304194 0.028 Uiso 1 1 calc R U . . .
H36B H 0.546349 0.834860 0.402763 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3613(3) 0.7646(2) 0.1663(2) 0.0227(6) Uani 1 1 d . . . . .
C38 C 0.3527(3) 0.7021(2) 0.0814(2) 0.0269(6) Uani 1 1 d . . . . .
H38 H 0.406576 0.644023 0.088353 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2672(3) 0.7222(3) -0.0135(3) 0.0328(7) Uani 1 1 d . . . . .
H39 H 0.262421 0.677599 -0.069993 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1891(3) 0.8072(3) -0.0256(3) 0.0392(8) Uani 1 1 d . . . . .
H40 H 0.132025 0.822282 -0.090615 0.047 Uiso 1 1 calc R U . . .
C41 C 0.1955(3) 0.8700(3) 0.0584(3) 0.0399(8) Uani 1 1 d . . . . .
H41 H 0.142088 0.928333 0.050920 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2790(3) 0.8485(3) 0.1532(3) 0.0310(7) Uani 1 1 d . . . . .
H42 H 0.280351 0.891477 0.210406 0.037 Uiso 1 1 calc R U . . .
C43 C 0.7691(3) 0.8454(2) 0.3390(2) 0.0224(6) Uani 1 1 d . . . . .
C44 C 0.9909(3) 0.8531(3) 0.3377(3) 0.0320(7) Uani 1 1 d . . . . .
H44A H 1.046736 0.849079 0.289291 0.048 Uiso 1 1 calc R U . . .
H44B H 1.002614 0.918712 0.372471 0.048 Uiso 1 1 calc R U . . .
H44C H 1.014363 0.799293 0.389261 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6899(2) 0.84359(17) 0.60034(19) 0.0284(5) Uani 1 1 d . . . . .
O2 O 0.1392(2) 0.94501(19) 0.6931(2) 0.0344(6) Uani 1 1 d . . . . .
O3 O 0.1982(2) 0.8871(2) 0.55505(19) 0.0360(6) Uani 1 1 d . . . . .
O4 O 0.3049(2) 0.82063(18) 0.3975(2) 0.0314(5) Uani 1 1 d . . . . .
O5 O 0.7999(2) 0.8621(2) 0.43072(18) 0.0342(6) Uani 1 1 d . . . . .
O6 O 0.85642(19) 0.84146(17) 0.28184(17) 0.0274(5) Uani 1 1 d . . . . .
Br1 Br 0.40409(3) 0.44468(3) 0.89966(3) 0.04147(10) Uani 1 1 d . . . . .
Br2 Br 0.55988(4) 0.34124(3) 0.18843(3) 0.04769(11) Uani 1 1 d . . . . .
H1A H 0.726(4) 0.848(3) 0.555(4) 0.044(13) Uiso 1 1 d . . . . .
H4A H 0.279(4) 0.840(3) 0.444(3) 0.024(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(4) . ?
C1 C6 1.436(4) . ?
C1 C11 1.523(4) . ?
C2 C3 1.408(4) . ?
C2 O1 1.374(4) . ?
C3 C4 1.363(5) . ?
C4 C5 1.408(5) . ?
C5 C6 1.430(4) . ?
C5 C10 1.415(4) . ?
C6 C7 1.416(4) . ?
C7 C8 1.365(4) . ?
C8 C9 1.398(5) . ?
C8 Br1 1.904(3) . ?
C9 C10 1.366(5) . ?
C11 C12 1.570(4) . ?
C11 C14 1.565(4) . ?
C11 C15 1.532(4) . ?
C12 C13 1.537(4) . ?
C13 C14 1.546(4) . ?
C13 C21 1.494(4) . ?
C15 C16 1.404(4) . ?
C15 C20 1.386(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.389(5) . ?
C18 C19 1.373(5) . ?
C19 C20 1.388(5) . ?
C21 O2 1.323(4) . ?
C21 O3 1.213(4) . ?
C22 O2 1.457(4) . ?
C23 C24 1.387(4) . ?
C23 C28 1.434(4) . ?
C23 C33 1.523(4) . ?
C24 C25 1.412(5) . ?
C24 O4 1.364(4) . ?
C25 C26 1.362(5) . ?
C26 C27 1.417(6) . ?
C27 C28 1.434(5) . ?
C27 C32 1.406(5) . ?
C28 C29 1.411(5) . ?
C29 C30 1.369(4) . ?
C30 C31 1.397(5) . ?
C30 Br2 1.900(4) . ?
C31 C32 1.364(6) . ?
C33 C34 1.574(4) . ?
C33 C36 1.572(4) . ?
C33 C37 1.534(4) . ?
C34 C35 1.548(4) . ?
C35 C36 1.532(4) . ?
C35 C43 1.495(4) . ?
C37 C38 1.389(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.391(5) . ?
C39 C40 1.385(5) . ?
C40 C41 1.385(6) . ?
C41 C42 1.385(5) . ?
C43 O5 1.208(4) . ?
C43 O6 1.338(4) . ?
C44 O6 1.447(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.2(3) . . ?
C2 C1 C11 120.4(3) . . ?
C6 C1 C11 122.4(3) . . ?
C1 C2 C3 122.2(3) . . ?
O1 C2 C1 118.9(3) . . ?
O1 C2 C3 118.9(3) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C10 121.1(3) . . ?
C10 C5 C6 119.7(3) . . ?
C5 C6 C1 120.1(3) . . ?
C7 C6 C1 122.7(3) . . ?
C7 C6 C5 117.1(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 123.0(3) . . ?
C7 C8 Br1 118.5(2) . . ?
C9 C8 Br1 118.4(3) . . ?
C10 C9 C8 117.8(3) . . ?
C9 C10 C5 121.8(3) . . ?
C1 C11 C12 115.7(2) . . ?
C1 C11 C14 116.3(2) . . ?
C1 C11 C15 110.6(2) . . ?
C14 C11 C12 86.4(2) . . ?
C15 C11 C12 112.7(2) . . ?
C15 C11 C14 113.3(2) . . ?
C13 C12 C11 90.1(2) . . ?
C12 C13 C14 88.2(2) . . ?
C21 C13 C12 118.9(3) . . ?
C21 C13 C14 113.5(2) . . ?
C13 C14 C11 89.9(2) . . ?
C16 C15 C11 119.9(3) . . ?
C20 C15 C11 122.8(3) . . ?
C20 C15 C16 117.1(3) . . ?
C17 C16 C15 121.3(3) . . ?
C16 C17 C18 120.5(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 C20 120.5(3) . . ?
C15 C20 C19 121.5(3) . . ?
O2 C21 C13 112.2(3) . . ?
O3 C21 C13 125.1(3) . . ?
O3 C21 O2 122.5(3) . . ?
C24 C23 C28 118.1(3) . . ?
C24 C23 C33 118.9(3) . . ?
C28 C23 C33 123.0(3) . . ?
C23 C24 C25 122.0(3) . . ?
O4 C24 C23 118.9(3) . . ?
O4 C24 C25 119.1(3) . . ?
C26 C25 C24 120.5(3) . . ?
C25 C26 C27 120.3(3) . . ?
C26 C27 C28 119.5(3) . . ?
C32 C27 C26 120.7(3) . . ?
C32 C27 C28 119.8(3) . . ?
C23 C28 C27 119.5(3) . . ?
C29 C28 C23 123.7(3) . . ?
C29 C28 C27 116.8(3) . . ?
C30 C29 C28 120.9(3) . . ?
C29 C30 C31 122.5(4) . . ?
C29 C30 Br2 118.9(3) . . ?
C31 C30 Br2 118.5(3) . . ?
C32 C31 C30 117.8(3) . . ?
C31 C32 C27 122.2(4) . . ?
C23 C33 C34 117.8(2) . . ?
C23 C33 C36 115.4(2) . . ?
C23 C33 C37 111.1(2) . . ?
C36 C33 C34 85.8(2) . . ?
C37 C33 C34 112.1(2) . . ?
C37 C33 C36 112.6(2) . . ?
C35 C34 C33 88.9(2) . . ?
C36 C35 C34 88.1(2) . . ?
C43 C35 C34 116.5(2) . . ?
C43 C35 C36 118.1(3) . . ?
C35 C36 C33 89.6(2) . . ?
C38 C37 C33 121.9(3) . . ?
C38 C37 C42 117.4(3) . . ?
C42 C37 C33 120.8(3) . . ?
C37 C38 C39 121.7(3) . . ?
C40 C39 C38 120.0(3) . . ?
C41 C40 C39 119.1(3) . . ?
C40 C41 C42 120.7(3) . . ?
C41 C42 C37 121.1(3) . . ?
O5 C43 C35 126.2(3) . . ?
O5 C43 O6 122.1(3) . . ?
O6 C43 C35 111.7(3) . . ?
C21 O2 C22 116.0(3) . . ?
C43 O6 C44 115.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
