#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:27:38 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247317.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_7247317
loop_
_publ_author_name
'Dutta, Dipjyoti'
'Gogoi, Anamika'
'Dutta, Rupjyoti'
'Harmalkar, Sarvesh S.'
'Lama, Prem'
'Dey, Sandeep Kumar'
_publ_section_title
;
 C--H hydrogen bond and halogen bond directed self-assembly of ethereal
 podands and C--X⋯F−/HF2− halogen bonding in solution
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5650
_journal_page_last               5659
_journal_paper_doi               10.1039/D3CE00599B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C63 H60 Br6 O7'
_chemical_formula_weight         1408.57
_chemical_melting_point          553
_chemical_name_systematic        1,3,5-tris(4-bromo-phenoxymethyl)mesitylene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.591(5)
_cell_angle_beta                 95.204(5)
_cell_angle_gamma                91.591(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4811(15)
_cell_length_b                   12.591(2)
_cell_length_c                   13.809(2)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.53
_cell_volume                     1562.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.528
_exptl_absorpt_coefficient_mu    3.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone ethanol'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.4993
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0839
_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)+(0.1454P)²+5.6747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3486
_reflns_number_total             5502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00599b2.cif
_cod_data_source_block           POD_Br
_cod_depositor_comments
'Adding full bibliography for 7247314--7247317.cif.'
_cod_database_code               7247317
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.430
_shelx_estimated_absorpt_t_max   0.494
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.33652(10) 0.40652(12) 0.92256(9) 0.0935(5) Uani 1 1 d . . . . .
Br2 Br 0.33542(16) -0.25088(12) -0.00469(10) 0.1074(5) Uani 1 1 d . . . . .
Br3 Br 0.10443(14) 1.12399(9) 0.67739(13) 0.1070(5) Uani 1 1 d . . . . .
O1 O 0.7592(6) 0.4023(6) 0.7005(5) 0.0689(17) Uani 1 1 d . . . . .
O2 O 0.3908(7) 0.1503(6) 0.3700(5) 0.0777(19) Uani 1 1 d . . . . .
O3 O 0.2230(6) 0.6451(5) 0.6317(5) 0.0617(15) Uani 1 1 d . . . . .
O4 O 1.130989 0.264400 1.132969 0.120 Uiso 0.5 1 d . U P . .
C1 C 1.1526(9) 0.4078(7) 0.8568(7) 0.059(2) Uani 1 1 d . . . . .
C2 C 1.1413(9) 0.4197(9) 0.7611(8) 0.075(3) Uani 1 1 d . . . . .
H2 H 1.221730 0.427519 0.729477 0.090 Uiso 1 1 calc R U . . .
C3 C 1.0058(9) 0.4197(10) 0.7124(8) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.995694 0.430302 0.648387 0.095 Uiso 1 1 calc R U . . .
C4 C 0.8859(7) 0.4041(7) 0.7583(6) 0.0492(18) Uani 1 1 d . . . . .
C5 C 0.9007(8) 0.3933(8) 0.8523(7) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.820566 0.386136 0.884529 0.070 Uiso 1 1 calc R U . . .
C6 C 1.0353(8) 0.3927(8) 0.9021(7) 0.060(2) Uani 1 1 d . . . . .
H6 H 1.044822 0.381973 0.966115 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6298(8) 0.3897(8) 0.7456(7) 0.059(2) Uani 1 1 d . . . . .
H7A H 0.622464 0.452220 0.806224 0.071 Uiso 1 1 calc R U . . .
H7B H 0.627508 0.321298 0.764086 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5108(7) 0.3861(7) 0.6642(6) 0.0506(19) Uani 1 1 d . . . . .
C9 C 0.4545(8) 0.2828(7) 0.5983(7) 0.054(2) Uani 1 1 d . . . . .
C10 C 0.5117(10) 0.1750(8) 0.6073(8) 0.072(3) Uani 1 1 d . . . . .
H10A H 0.613528 0.181483 0.614776 0.107 Uiso 1 1 calc R U . . .
H10B H 0.478920 0.114980 0.546908 0.107 Uiso 1 1 calc R U . . .
H10C H 0.479052 0.159913 0.665895 0.107 Uiso 1 1 calc R U . . .
C11 C 0.3430(8) 0.2823(7) 0.5218(6) 0.0518(19) Uani 1 1 d . . . . .
C12 C 0.2930(7) 0.3792(7) 0.5115(6) 0.0491(18) Uani 1 1 d . . . . .
C13 C 0.1687(10) 0.3769(9) 0.4329(8) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.201411 0.360217 0.366412 0.112 Uiso 1 1 calc R U . . .
H13B H 0.128134 0.448393 0.449845 0.112 Uiso 1 1 calc R U . . .
H13C H 0.098232 0.320622 0.432792 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3566(7) 0.4843(7) 0.5753(6) 0.0493(18) Uani 1 1 d . . . . .
C15 C 0.4628(7) 0.4865(7) 0.6527(6) 0.0509(19) Uani 1 1 d . . . . .
C16 C 0.5245(10) 0.5955(8) 0.7229(8) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.494695 0.654432 0.696486 0.110 Uiso 1 1 calc R U . . .
H16B H 0.626159 0.595110 0.728456 0.110 Uiso 1 1 calc R U . . .
H16C H 0.492544 0.607173 0.789184 0.110 Uiso 1 1 calc R U . . .
C17 C 0.2924(9) 0.1716(7) 0.4456(7) 0.059(2) Uani 1 1 d . . . . .
H17A H 0.292154 0.113324 0.478248 0.070 Uiso 1 1 calc R U . . .
H17B H 0.197115 0.175042 0.414919 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3705(9) 0.0556(8) 0.2880(7) 0.064(2) Uani 1 1 d . . . . .
C19 C 0.4793(12) 0.0356(12) 0.2270(9) 0.104(4) Uani 1 1 d . . . . .
H19 H 0.559946 0.083925 0.243504 0.124 Uiso 1 1 calc R U . . .
C20 C 0.4687(13) -0.0559(12) 0.1416(10) 0.105(4) Uani 1 1 d . . . . .
H20 H 0.544026 -0.070673 0.101730 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3484(11) -0.1261(9) 0.1141(8) 0.078(3) Uani 1 1 d . . . . .
C22 C 0.2401(10) -0.1047(8) 0.1760(7) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.157974 -0.151368 0.158318 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2518(9) -0.0156(7) 0.2634(7) 0.063(2) Uani 1 1 d . . . . .
H23 H 0.179287 -0.003484 0.305928 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3145(9) 0.5896(7) 0.5565(7) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.398256 0.637538 0.561014 0.072 Uiso 1 1 calc R U . . .
H24B H 0.265186 0.573327 0.488545 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1940(8) 0.7526(7) 0.6363(7) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.2047(10) 0.7965(7) 0.5561(7) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.232175 0.752237 0.494473 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1746(11) 0.9056(8) 0.5683(9) 0.077(3) Uani 1 1 d . . . . .
H27 H 0.179221 0.934296 0.513994 0.092 Uiso 1 1 calc R U . . .
C28 C 0.1381(10) 0.9719(8) 0.6590(9) 0.068(2) Uani 1 1 d . . . . .
C29 C 0.1254(10) 0.9283(9) 0.7375(8) 0.078(3) Uani 1 1 d . . . . .
H29 H 0.098027 0.973295 0.798872 0.094 Uiso 1 1 calc R U . . .
C30 C 0.1527(9) 0.8184(9) 0.7271(8) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.143231 0.789353 0.780693 0.084 Uiso 1 1 calc R U . . .
C31 C 1.122030 0.178050 1.064751 0.114(9) Uiso 0.5 1 d . . P . .
C32 C 0.984179 0.116241 1.032200 0.137(11) Uiso 0.5 1 d . . P . .
H32A H 0.987894 0.046570 1.047021 0.206 Uiso 0.5 1 calc R U P . .
H32B H 0.961661 0.102195 0.960079 0.206 Uiso 0.5 1 calc R U P . .
H32C H 0.912550 0.159408 1.068145 0.206 Uiso 0.5 1 calc R U P . .
C33 C 1.250381 0.137190 1.017731 0.140 Uiso 0.5 1 d . U P . .
H33A H 1.272039 0.177830 0.971740 0.210 Uiso 0.5 1 calc R U P . .
H33B H 1.235138 0.059225 0.980653 0.210 Uiso 0.5 1 calc R U P . .
H33C H 1.328131 0.147721 1.069966 0.210 Uiso 0.5 1 calc R U P . .
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'
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
C4 O1 C7 117.4(6) . . ?
C18 O2 C17 119.4(6) . . ?
C25 O3 C24 116.4(6) . . ?
C6 C1 C2 121.2(8) . . ?
C6 C1 Br1 120.6(7) . . ?
C2 C1 Br1 118.2(6) . . ?
C1 C2 C3 118.2(8) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 O1 125.7(7) . . ?
C5 C4 C3 119.5(7) . . ?
O1 C4 C3 114.8(7) . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.8(8) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 C8 105.3(6) . . ?
O1 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C15 121.1(7) . . ?
C9 C8 C7 119.5(7) . . ?
C15 C8 C7 119.4(7) . . ?
C8 C9 C11 118.1(7) . . ?
C8 C9 C10 121.0(8) . . ?
C11 C9 C10 120.9(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 121.3(8) . . ?
C12 C11 C17 120.7(8) . . ?
C9 C11 C17 117.6(7) . . ?
C11 C12 C14 120.1(7) . . ?
C11 C12 C13 120.6(8) . . ?
C14 C12 C13 119.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 119.2(7) . . ?
C15 C14 C24 120.3(7) . . ?
C12 C14 C24 120.4(7) . . ?
C14 C15 C8 119.9(7) . . ?
C14 C15 C16 119.7(8) . . ?
C8 C15 C16 120.3(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C11 105.5(6) . . ?
O2 C17 H17A 110.6 . . ?
C11 C17 H17A 110.6 . . ?
O2 C17 H17B 110.6 . . ?
C11 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
O2 C18 C23 125.1(8) . . ?
O2 C18 C19 114.9(8) . . ?
C23 C18 C19 120.0(9) . . ?
C20 C19 C18 119.7(11) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.0(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.6(10) . . ?
C20 C21 Br2 120.2(8) . . ?
C22 C21 Br2 121.2(8) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C18 C23 C22 119.8(9) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O3 C24 C14 109.1(7) . . ?
O3 C24 H24A 109.9 . . ?
C14 C24 H24A 109.9 . . ?
O3 C24 H24B 109.9 . . ?
C14 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O3 C25 C30 116.2(8) . . ?
O3 C25 C26 124.0(8) . . ?
C30 C25 C26 119.8(8) . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.7(10) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.6(9) . . ?
C27 C28 Br3 120.6(8) . . ?
C29 C28 Br3 119.8(8) . . ?
C28 C29 C30 121.0(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.1(10) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
O4 C31 C32 119.155(7) . . ?
O4 C31 C33 118.672(8) . . ?
C32 C31 C33 122.166(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 C1 1.894(8) . ?
Br2 C21 1.889(11) . ?
Br3 C28 1.894(9) . ?
O1 C4 1.376(9) . ?
O1 C7 1.451(9) . ?
O2 C18 1.368(11) . ?
O2 C17 1.434(10) . ?
O3 C25 1.373(10) . ?
O3 C24 1.442(10) . ?
O4 C31 1.19918(16) . ?
C1 C6 1.361(12) . ?
C1 C2 1.369(13) . ?
C2 C3 1.395(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.341(12) . ?
C5 C6 1.396(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.508(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.401(12) . ?
C8 C15 1.403(11) . ?
C9 C11 1.423(11) . ?
C9 C10 1.511(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.364(11) . ?
C11 C17 1.505(12) . ?
C12 C14 1.430(11) . ?
C12 C13 1.521(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.394(11) . ?
C14 C24 1.484(12) . ?
C15 C16 1.488(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.370(12) . ?
C18 C19 1.371(13) . ?
C19 C20 1.371(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(13) . ?
C22 C23 1.371(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.375(13) . ?
C25 C26 1.388(12) . ?
C26 C27 1.374(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(15) . ?
C29 C30 1.381(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.4634(2) . ?
C31 C33 1.46402(18) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
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
C6 C1 C2 C3 2.1(15) . . . . ?
Br1 C1 C2 C3 179.5(8) . . . . ?
C1 C2 C3 C4 -2.2(17) . . . . ?
C7 O1 C4 C5 1.2(13) . . . . ?
C7 O1 C4 C3 -178.2(9) . . . . ?
C2 C3 C4 C5 2.6(16) . . . . ?
C2 C3 C4 O1 -177.9(10) . . . . ?
O1 C4 C5 C6 177.8(8) . . . . ?
C3 C4 C5 C6 -2.8(14) . . . . ?
C2 C1 C6 C5 -2.4(14) . . . . ?
Br1 C1 C6 C5 -179.7(7) . . . . ?
C4 C5 C6 C1 2.7(14) . . . . ?
C4 O1 C7 C8 -177.8(7) . . . . ?
O1 C7 C8 C9 93.9(9) . . . . ?
O1 C7 C8 C15 -83.3(9) . . . . ?
C15 C8 C9 C11 -2.4(11) . . . . ?
C7 C8 C9 C11 -179.5(7) . . . . ?
C15 C8 C9 C10 176.8(8) . . . . ?
C7 C8 C9 C10 -0.3(11) . . . . ?
C8 C9 C11 C12 0.8(11) . . . . ?
C10 C9 C11 C12 -178.4(8) . . . . ?
C8 C9 C11 C17 174.6(7) . . . . ?
C10 C9 C11 C17 -4.6(11) . . . . ?
C9 C11 C12 C14 2.8(12) . . . . ?
C17 C11 C12 C14 -170.8(7) . . . . ?
C9 C11 C12 C13 -176.9(8) . . . . ?
C17 C11 C12 C13 9.5(12) . . . . ?
C11 C12 C14 C15 -4.8(11) . . . . ?
C13 C12 C14 C15 174.9(7) . . . . ?
C11 C12 C14 C24 172.7(7) . . . . ?
C13 C12 C14 C24 -7.7(11) . . . . ?
C12 C14 C15 C8 3.1(11) . . . . ?
C24 C14 C15 C8 -174.3(7) . . . . ?
C12 C14 C15 C16 -176.9(7) . . . . ?
C24 C14 C15 C16 5.7(11) . . . . ?
C9 C8 C15 C14 0.4(11) . . . . ?
C7 C8 C15 C14 177.6(7) . . . . ?
C9 C8 C15 C16 -179.6(7) . . . . ?
C7 C8 C15 C16 -2.5(11) . . . . ?
C18 O2 C17 C11 -178.3(8) . . . . ?
C12 C11 C17 O2 91.8(9) . . . . ?
C9 C11 C17 O2 -82.1(9) . . . . ?
C17 O2 C18 C23 9.3(15) . . . . ?
C17 O2 C18 C19 -172.1(10) . . . . ?
O2 C18 C19 C20 -178.8(13) . . . . ?
C23 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C19 C20 C21 Br2 179.3(12) . . . . ?
C20 C21 C22 C23 -0.2(17) . . . . ?
Br2 C21 C22 C23 178.4(8) . . . . ?
O2 C18 C23 C22 176.4(9) . . . . ?
C19 C18 C23 C22 -2.1(16) . . . . ?
C21 C22 C23 C18 2.3(16) . . . . ?
C25 O3 C24 C14 169.2(7) . . . . ?
C15 C14 C24 O3 -78.6(9) . . . . ?
C12 C14 C24 O3 104.0(9) . . . . ?
C24 O3 C25 C30 -157.3(8) . . . . ?
C24 O3 C25 C26 22.4(12) . . . . ?
O3 C25 C26 C27 -179.4(8) . . . . ?
C30 C25 C26 C27 0.3(14) . . . . ?
C25 C26 C27 C28 1.8(15) . . . . ?
C26 C27 C28 C29 -2.8(16) . . . . ?
C26 C27 C28 Br3 177.3(8) . . . . ?
C27 C28 C29 C30 1.7(15) . . . . ?
Br3 C28 C29 C30 -178.4(7) . . . . ?
O3 C25 C30 C29 178.4(8) . . . . ?
C26 C25 C30 C29 -1.4(13) . . . . ?
C28 C29 C30 C25 0.4(14) . . . . ?
