#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:16:02 +0300 (Fri, 05 May 2023) $
#$Revision: 283056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131370
loop_
_publ_author_name
'Mao, Yan'
'Chen, Wenxi'
'Li, Changchang'
'Miao, Lin'
'Lin, Yanfei'
'Ling, Fei'
'Chen, Zhangpei'
'Yao, Jinzhong'
_publ_section_title
;
 Synthesis of 3,4,5-trisubstituted phenols via Rh(III)-catalyzed
 alkenyl C-H activation assisted by phosphonium cations.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3775
_journal_page_last               3778
_journal_paper_doi               10.1039/d3cc00017f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C24 H16 Br2 O'
_chemical_formula_weight         480.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.870(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9684(5)
_cell_length_b                   9.8282(2)
_cell_length_c                   22.2383(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4021.26(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.281
_diffrn_reflns_theta_min         4.315
_exptl_absorpt_coefficient_mu    5.187
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1904
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0482
_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)+(0.0615P)²+3.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5986
_reflns_number_total             7763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00017f2.cif
_cod_data_source_block           yj
_cod_depositor_comments          'Adding full bibliography for 7131370.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131370
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.60697(4) 0.45747(9) 0.56138(3) 0.1016(2) Uani 1 1 d . . . . .
Br2 Br 0.22867(3) 0.77865(7) 0.43271(2) 0.07825(18) Uani 1 1 d . . . . .
O1 O 0.47907(14) 0.4594(3) 0.91030(12) 0.0575(7) Uani 1 1 d . . . . .
H1 H 0.452105 0.433009 0.927831 0.086 Uiso 1 1 calc R U . . .
C21 C 0.28407(19) 0.5767(4) 0.53115(16) 0.0461(8) Uani 1 1 d . . . . .
H21 H 0.275351 0.516530 0.496640 0.055 Uiso 1 1 calc R U . . .
C3 C 0.43636(19) 0.5253(4) 0.73817(16) 0.0414(7) Uani 1 1 d . . . . .
C22 C 0.26784(19) 0.7121(4) 0.51981(17) 0.0467(8) Uani 1 1 d . . . . .
C19 C 0.32584(18) 0.6190(4) 0.64708(16) 0.0398(7) Uani 1 1 d . . . . .
C7 C 0.25246(19) 0.6204(4) 0.74141(16) 0.0460(8) Uani 1 1 d . . . . .
C4 C 0.36395(18) 0.5717(4) 0.71624(15) 0.0399(7) Uani 1 1 d . . . . .
C1 C 0.4381(2) 0.4941(4) 0.84630(16) 0.0459(8) Uani 1 1 d . . . . .
C5 C 0.32892(18) 0.5751(4) 0.76038(16) 0.0420(7) Uani 1 1 d . . . . .
C13 C 0.47708(18) 0.5132(4) 0.69418(16) 0.0414(7) Uani 1 1 d . . . . .
C20 C 0.31363(19) 0.5314(4) 0.59484(16) 0.0428(7) Uani 1 1 d . . . . .
H20 H 0.325690 0.439996 0.603015 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5202(2) 0.6020(5) 0.6146(2) 0.0558(9) Uani 1 1 d . . . . .
H17 H 0.523215 0.672677 0.587983 0.067 Uiso 1 1 calc R U . . .
C2 C 0.47314(19) 0.4882(4) 0.80306(16) 0.0446(8) Uani 1 1 d . . . . .
H2 H 0.521223 0.459505 0.817638 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1655(3) 0.7666(6) 0.7598(3) 0.0750(14) Uani 1 1 d . . . . .
H11 H 0.155730 0.836203 0.783533 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5538(2) 0.4799(5) 0.6152(2) 0.0585(10) Uani 1 1 d . . . . .
C14 C 0.5122(2) 0.3921(4) 0.6936(2) 0.0553(9) Uani 1 1 d . . . . .
H14 H 0.509849 0.320896 0.720219 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1955(2) 0.5602(6) 0.6909(2) 0.0656(12) Uani 1 1 d . . . . .
H8 H 0.204776 0.489956 0.667204 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4819(2) 0.6183(4) 0.65433(18) 0.0471(8) Uani 1 1 d . . . . .
H18 H 0.459134 0.700762 0.654328 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2365(2) 0.7248(5) 0.7759(2) 0.0581(10) Uani 1 1 d . . . . .
H12 H 0.273894 0.766920 0.810081 0.070 Uiso 1 1 calc R U . . .
C6 C 0.36698(19) 0.5362(4) 0.82522(16) 0.0446(8) Uani 1 1 d . . . . .
H6 H 0.343989 0.538736 0.854420 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5507(2) 0.3747(5) 0.6545(2) 0.0661(12) Uani 1 1 d . . . . .
H15 H 0.574180 0.292939 0.654699 0.079 Uiso 1 1 calc R U . . .
C23 C 0.2785(2) 0.8014(4) 0.57020(19) 0.0511(9) Uani 1 1 d . . . . .
H23 H 0.266463 0.892727 0.561593 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1095(3) 0.7070(7) 0.7096(2) 0.0785(15) Uani 1 1 d . . . . .
H10 H 0.061891 0.735975 0.698732 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3072(2) 0.7546(4) 0.63375(19) 0.0489(8) Uani 1 1 d . . . . .
H24 H 0.314060 0.814747 0.667917 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1249(3) 0.6035(7) 0.6755(2) 0.0808(16) Uani 1 1 d . . . . .
H9 H 0.087201 0.561915 0.641431 0.097 Uiso 1 1 calc R U . . .
Br3 Br -0.09226(3) 0.26114(7) 0.49011(3) 0.08265(19) Uani 1 1 d . . . . .
Br4 Br -0.00740(4) 0.36832(12) 0.17485(3) 0.1323(4) Uani 1 1 d . . . . .
O2 O 0.42178(15) 0.1223(4) 0.49608(13) 0.0699(9) Uani 1 1 d . . . . .
H2A H 0.447603 0.084528 0.530084 0.105 Uiso 1 1 calc R U . . .
C27 C 0.27588(17) 0.1688(3) 0.55636(15) 0.0384(7) Uani 1 1 d . . . . .
C40 C 0.00277(19) 0.2473(4) 0.4911(2) 0.0525(9) Uani 1 1 d . . . . .
C28 C 0.21766(17) 0.2044(3) 0.49735(16) 0.0387(7) Uani 1 1 d . . . . .
C31 C 0.26737(18) 0.1515(4) 0.61991(16) 0.0414(7) Uani 1 1 d . . . . .
C37 C 0.14228(18) 0.2233(4) 0.49456(16) 0.0401(7) Uani 1 1 d . . . . .
C26 C 0.34414(18) 0.1433(4) 0.55551(16) 0.0449(8) Uani 1 1 d . . . . .
H26 H 0.382641 0.120565 0.594109 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3208(2) 0.2006(4) 0.67681(18) 0.0536(9) Uani 1 1 d . . . . .
H32 H 0.360713 0.245940 0.674632 0.064 Uiso 1 1 calc R U . . .
C25 C 0.35546(19) 0.1514(4) 0.49809(18) 0.0499(9) Uani 1 1 d . . . . .
C30 C 0.29959(19) 0.1889(4) 0.44077(17) 0.0493(9) Uani 1 1 d . . . . .
H30 H 0.307942 0.196473 0.402569 0.059 Uiso 1 1 calc R U . . .
C48 C 0.1564(2) 0.1706(5) 0.32252(19) 0.0616(11) Uani 1 1 d . . . . .
H48 H 0.181696 0.089344 0.326787 0.074 Uiso 1 1 calc R U . . .
C36 C 0.2095(2) 0.0825(4) 0.62508(19) 0.0517(9) Uani 1 1 d . . . . .
H36 H 0.173268 0.047624 0.587699 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0550(2) 0.3400(5) 0.5259(2) 0.0567(10) Uani 1 1 d . . . . .
H39 H 0.043608 0.410227 0.548312 0.068 Uiso 1 1 calc R U . . .
C29 C 0.23090(18) 0.2156(4) 0.43982(16) 0.0417(7) Uani 1 1 d . . . . .
C42 C 0.08815(19) 0.1324(4) 0.45895(18) 0.0483(8) Uani 1 1 d . . . . .
H42 H 0.099104 0.062329 0.436177 0.058 Uiso 1 1 calc R U . . .
C43 C 0.17227(19) 0.2555(4) 0.37605(17) 0.0468(8) Uani 1 1 d . . . . .
C46 C 0.0656(2) 0.3251(7) 0.2566(2) 0.0735(15) Uani 1 1 d . . . . .
C38 C 0.1247(2) 0.3283(4) 0.52722(19) 0.0509(9) Uani 1 1 d . . . . .
H38 H 0.160033 0.391569 0.550271 0.061 Uiso 1 1 calc R U . . .
C41 C 0.0183(2) 0.1443(5) 0.4568(2) 0.0556(9) Uani 1 1 d . . . . .
H41 H -0.017693 0.083561 0.432368 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3160(3) 0.1832(5) 0.7369(2) 0.0703(12) Uani 1 1 d . . . . .
H33 H 0.352143 0.217901 0.774468 0.084 Uiso 1 1 calc R U . . .
C44 C 0.1343(2) 0.3761(4) 0.3686(2) 0.0565(9) Uani 1 1 d . . . . .
H44 H 0.144374 0.434215 0.404082 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2582(3) 0.1152(6) 0.7411(2) 0.0789(15) Uani 1 1 d . . . . .
H34 H 0.254928 0.103196 0.781360 0.095 Uiso 1 1 calc R U . . .
C35 C 0.2047(3) 0.0644(6) 0.6852(2) 0.0703(12) Uani 1 1 d . . . . .
H35 H 0.165280 0.017937 0.687738 0.084 Uiso 1 1 calc R U . . .
C47 C 0.1033(3) 0.2054(7) 0.2629(2) 0.0786(15) Uani 1 1 d . . . . .
H47 H 0.093039 0.148092 0.227153 0.094 Uiso 1 1 calc R U . . .
C45 C 0.0810(2) 0.4109(6) 0.3084(3) 0.0708(13) Uani 1 1 d . . . . .
H45 H 0.055955 0.492644 0.303436 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 -0.6760 1.2810 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 H1 109.5 . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C13 117.1(3) . . ?
C4 C3 C13 122.9(3) . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 Br2 119.8(3) . . ?
C23 C22 Br2 118.9(3) . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 C4 120.3(3) . . ?
C20 C19 C4 121.3(3) . . ?
C8 C7 C12 118.1(4) . . ?
C8 C7 C5 122.2(4) . . ?
C12 C7 C5 119.7(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C19 121.0(3) . . ?
C3 C4 C19 119.9(3) . . ?
C6 C1 O1 123.0(3) . . ?
C6 C1 C2 120.4(3) . . ?
O1 C1 C2 116.6(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C7 117.5(3) . . ?
C4 C5 C7 122.9(3) . . ?
C14 C13 C18 118.1(3) . . ?
C14 C13 C3 118.7(3) . . ?
C18 C13 C3 123.2(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 Br1 119.3(3) . . ?
C17 C16 Br1 119.1(3) . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C25 O2 H2A 109.5 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 C31 117.6(3) . . ?
C28 C27 C31 123.3(3) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 Br3 119.2(3) . . ?
C39 C40 Br3 119.8(3) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 C37 119.6(3) . . ?
C27 C28 C37 121.3(3) . . ?
C36 C31 C32 117.8(3) . . ?
C36 C31 C27 122.6(3) . . ?
C32 C31 C27 119.5(3) . . ?
C38 C37 C42 118.7(3) . . ?
C38 C37 C28 121.9(3) . . ?
C42 C37 C28 119.5(3) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
O2 C25 C30 118.0(3) . . ?
O2 C25 C26 121.6(3) . . ?
C30 C25 C26 120.4(3) . . ?
C25 C30 C29 120.3(3) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C47 C48 C43 120.6(5) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C31 C36 C35 121.1(4) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 C43 117.9(3) . . ?
C28 C29 C43 121.8(3) . . ?
C41 C42 C37 121.1(4) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 118.8(4) . . ?
C44 C43 C29 121.9(4) . . ?
C48 C43 C29 119.3(3) . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 Br4 120.8(4) . . ?
C47 C46 Br4 118.7(4) . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C41 C42 119.1(4) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
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 C16 1.898(4) . ?
Br2 C22 1.901(3) . ?
O1 C1 1.380(4) . ?
O1 H1 0.8200 . ?
C21 C22 1.370(6) . ?
C21 C20 1.379(5) . ?
C21 H21 0.9300 . ?
C3 C2 1.389(5) . ?
C3 C4 1.410(5) . ?
C3 C13 1.500(5) . ?
C22 C23 1.373(6) . ?
C19 C24 1.384(5) . ?
C19 C20 1.389(5) . ?
C19 C4 1.500(4) . ?
C7 C8 1.382(6) . ?
C7 C12 1.390(6) . ?
C7 C5 1.486(5) . ?
C4 C5 1.410(5) . ?
C1 C6 1.376(5) . ?
C1 C2 1.392(5) . ?
C5 C6 1.397(5) . ?
C13 C14 1.384(5) . ?
C13 C18 1.389(5) . ?
C20 H20 0.9300 . ?
C17 C16 1.371(6) . ?
C17 C18 1.384(5) . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C11 C10 1.368(8) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C16 C15 1.370(6) . ?
C14 C15 1.376(6) . ?
C14 H14 0.9300 . ?
C8 C9 1.382(7) . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C10 C9 1.372(8) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
Br3 C40 1.894(4) . ?
Br4 C46 1.884(4) . ?
O2 C25 1.372(4) . ?
O2 H2A 0.8200 . ?
C27 C26 1.393(5) . ?
C27 C28 1.418(5) . ?
C27 C31 1.497(4) . ?
C40 C41 1.374(6) . ?
C40 C39 1.375(6) . ?
C28 C29 1.408(5) . ?
C28 C37 1.494(4) . ?
C31 C36 1.383(5) . ?
C31 C32 1.387(5) . ?
C37 C38 1.383(5) . ?
C37 C42 1.389(5) . ?
C26 C25 1.383(5) . ?
C26 H26 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C25 C30 1.379(5) . ?
C30 C29 1.389(5) . ?
C30 H30 0.9300 . ?
C48 C47 1.381(6) . ?
C48 C43 1.386(6) . ?
C48 H48 0.9300 . ?
C36 C35 1.388(6) . ?
C36 H36 0.9300 . ?
C39 C38 1.386(5) . ?
C39 H39 0.9300 . ?
C29 C43 1.498(5) . ?
C42 C41 1.381(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(6) . ?
C46 C45 1.363(8) . ?
C46 C47 1.374(8) . ?
C38 H38 0.9300 . ?
C41 H41 0.9300 . ?
C33 C34 1.369(8) . ?
C33 H33 0.9300 . ?
C44 C45 1.392(6) . ?
C44 H44 0.9300 . ?
C34 C35 1.380(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C47 H47 0.9300 . ?
C45 H45 0.9300 . ?
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
C20 C21 C22 C23 -1.9(5) . . . . ?
C20 C21 C22 Br2 178.9(3) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C13 C3 C4 C5 177.6(3) . . . . ?
C2 C3 C4 C19 176.6(3) . . . . ?
C13 C3 C4 C19 -3.4(5) . . . . ?
C24 C19 C4 C5 66.2(5) . . . . ?
C20 C19 C4 C5 -119.1(4) . . . . ?
C24 C19 C4 C3 -112.7(4) . . . . ?
C20 C19 C4 C3 62.0(5) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C19 C4 C5 C6 -177.1(3) . . . . ?
C3 C4 C5 C7 -179.0(3) . . . . ?
C19 C4 C5 C7 2.1(5) . . . . ?
C8 C7 C5 C6 -124.1(4) . . . . ?
C12 C7 C5 C6 54.6(5) . . . . ?
C8 C7 C5 C4 56.7(6) . . . . ?
C12 C7 C5 C4 -124.6(4) . . . . ?
C2 C3 C13 C14 50.3(5) . . . . ?
C4 C3 C13 C14 -129.7(4) . . . . ?
C2 C3 C13 C18 -129.0(4) . . . . ?
C4 C3 C13 C18 51.0(5) . . . . ?
C22 C21 C20 C19 1.2(5) . . . . ?
C24 C19 C20 C21 0.3(5) . . . . ?
C4 C19 C20 C21 -174.6(3) . . . . ?
C4 C3 C2 C1 1.4(5) . . . . ?
C13 C3 C2 C1 -178.6(3) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
C18 C17 C16 C15 -0.6(7) . . . . ?
C18 C17 C16 Br1 -179.5(3) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C3 C13 C14 C15 -179.8(4) . . . . ?
C12 C7 C8 C9 0.2(7) . . . . ?
C5 C7 C8 C9 178.8(4) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
C14 C13 C18 C17 0.7(6) . . . . ?
C3 C13 C18 C17 180.0(4) . . . . ?
C10 C11 C12 C7 -0.4(8) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
C5 C7 C12 C11 -178.7(4) . . . . ?
O1 C1 C6 C5 177.5(3) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C7 C5 C6 C1 -179.5(3) . . . . ?
C17 C16 C15 C14 0.8(7) . . . . ?
Br1 C16 C15 C14 179.7(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
Br2 C22 C23 C24 -179.7(3) . . . . ?
C12 C11 C10 C9 0.6(8) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
C20 C19 C24 C23 -1.2(5) . . . . ?
C4 C19 C24 C23 173.7(3) . . . . ?
C11 C10 C9 C8 -0.4(8) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C31 C27 C28 C29 -178.8(3) . . . . ?
C26 C27 C28 C37 175.7(3) . . . . ?
C31 C27 C28 C37 -1.9(5) . . . . ?
C26 C27 C31 C36 -133.8(4) . . . . ?
C28 C27 C31 C36 43.8(5) . . . . ?
C26 C27 C31 C32 43.0(5) . . . . ?
C28 C27 C31 C32 -139.3(4) . . . . ?
C29 C28 C37 C38 -116.8(4) . . . . ?
C27 C28 C37 C38 66.3(5) . . . . ?
C29 C28 C37 C42 64.0(5) . . . . ?
C27 C28 C37 C42 -112.9(4) . . . . ?
C28 C27 C26 C25 -0.5(6) . . . . ?
C31 C27 C26 C25 177.2(4) . . . . ?
C36 C31 C32 C33 -1.1(6) . . . . ?
C27 C31 C32 C33 -178.1(4) . . . . ?
C27 C26 C25 O2 -177.8(4) . . . . ?
C27 C26 C25 C30 1.9(6) . . . . ?
O2 C25 C30 C29 178.1(4) . . . . ?
C26 C25 C30 C29 -1.7(7) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
C27 C31 C36 C35 177.7(4) . . . . ?
C41 C40 C39 C38 -1.2(7) . . . . ?
Br3 C40 C39 C38 179.1(3) . . . . ?
C25 C30 C29 C28 0.0(6) . . . . ?
C25 C30 C29 C43 -179.8(4) . . . . ?
C27 C28 C29 C30 1.5(5) . . . . ?
C37 C28 C29 C30 -175.5(3) . . . . ?
C27 C28 C29 C43 -178.8(3) . . . . ?
C37 C28 C29 C43 4.3(5) . . . . ?
C38 C37 C42 C41 -1.1(6) . . . . ?
C28 C37 C42 C41 178.1(4) . . . . ?
C47 C48 C43 C44 -0.3(7) . . . . ?
C47 C48 C43 C29 -179.2(4) . . . . ?
C30 C29 C43 C44 -123.1(4) . . . . ?
C28 C29 C43 C44 57.2(5) . . . . ?
C30 C29 C43 C48 55.7(5) . . . . ?
C28 C29 C43 C48 -124.0(4) . . . . ?
C42 C37 C38 C39 1.8(6) . . . . ?
C28 C37 C38 C39 -177.4(4) . . . . ?
C40 C39 C38 C37 -0.7(6) . . . . ?
C39 C40 C41 C42 1.9(6) . . . . ?
Br3 C40 C41 C42 -178.4(3) . . . . ?
C37 C42 C41 C40 -0.7(6) . . . . ?
C31 C32 C33 C34 0.8(7) . . . . ?
C48 C43 C44 C45 0.1(6) . . . . ?
C29 C43 C44 C45 178.9(4) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C31 C36 C35 C34 -0.2(7) . . . . ?
C45 C46 C47 C48 1.1(8) . . . . ?
Br4 C46 C47 C48 -179.1(4) . . . . ?
C43 C48 C47 C46 -0.3(8) . . . . ?
C47 C46 C45 C44 -1.3(7) . . . . ?
Br4 C46 C45 C44 178.9(3) . . . . ?
C43 C44 C45 C46 0.7(7) . . . . ?
