#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:08:02 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245853.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_7245853
loop_
_publ_author_name
'Ebersbach, Ben'
'Seichter, Wilhelm'
'Schwarzer, Anke'
'Mazik, Monika'
_publ_section_title
;
 Supramolecular patterns in the crystal structures of 1,3,5-trisubstituted
 2,4,6-triethylbenzenes bearing halogenophenoxy groups
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              137
_journal_page_last               153
_journal_paper_doi               10.1039/D2CE01203K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C33 H27 Br9 O3'
_chemical_formula_sum            'C33 H27 Br9 O3'
_chemical_formula_weight         1190.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.532(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.4658(18)
_cell_length_b                   10.9463(5)
_cell_length_c                   27.261(2)
_cell_measurement_reflns_used    23020
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.51
_cell_volume                     7764.5(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010), SHELXLE
 (Hübschle et al.,  2011)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ' 528 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.612
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.324
_exptl_absorpt_correction_T_max  0.4064
_exptl_absorpt_correction_T_min  0.2171
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Area (STOE)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.124
_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     409
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0440
_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)+(0.0530P)²+66.8816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5836
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01203k2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7245849--7245855.cif.'
_cod_original_cell_volume        7764.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245853
_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.
;
_shelx_estimated_absorpt_t_min   0.173
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.54811(3) 0.40014(7) 0.67631(4) 0.0745(3) Uani 1 1 d . . . . .
Br2 Br 0.50400(3) 0.11907(6) 0.64425(3) 0.04710(18) Uani 1 1 d . . . . .
Br3 Br 0.39195(3) 0.09660(5) 0.56381(3) 0.04811(18) Uani 1 1 d . . . . .
Br4 Br 0.28661(4) 0.45768(7) 0.24507(3) 0.0584(2) Uani 1 1 d . . . . .
Br5 Br 0.34873(3) 0.63382(8) 0.17484(2) 0.0577(2) Uani 1 1 d . . . . .
Br6 Br 0.39764(3) 0.89805(7) 0.22328(3) 0.05348(19) Uani 1 1 d . . . . .
Br7 Br 0.04419(2) 1.09005(6) 0.54042(3) 0.04494(17) Uani 1 1 d . . . . .
Br8 Br 0.06751(3) 1.30529(8) 0.62887(3) 0.0652(2) Uani 1 1 d . . . . .
Br9 Br 0.18900(3) 1.33733(6) 0.68999(2) 0.04897(19) Uani 1 1 d . . . . .
O1 O 0.38364(13) 0.5639(3) 0.55905(14) 0.0276(8) Uani 1 1 d . . . . .
O2 O 0.31868(15) 0.7891(4) 0.37977(14) 0.0336(9) Uani 1 1 d . . . . .
O3 O 0.24256(13) 1.0094(3) 0.57651(13) 0.0277(8) Uani 1 1 d . . . . .
C1 C 0.36414(17) 0.7714(4) 0.53998(19) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.37378(18) 0.8011(4) 0.49286(19) 0.0227(10) Uani 1 1 d . . . . .
C3 C 0.33831(18) 0.8720(4) 0.46037(19) 0.0224(10) Uani 1 1 d . . . . .
C4 C 0.29288(17) 0.9132(4) 0.47534(19) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.28342(18) 0.8815(4) 0.52252(18) 0.0190(9) Uani 1 1 d . . . . .
C6 C 0.31851(18) 0.8098(4) 0.55562(18) 0.0210(10) Uani 1 1 d . . . . .
C7 C 0.40095(19) 0.6877(4) 0.5735(2) 0.0254(11) Uani 1 1 d . . . . .
H7A H 0.436650 0.700503 0.568410 0.031 Uiso 1 1 calc R U . . .
H7B H 0.399522 0.702830 0.609057 0.031 Uiso 1 1 calc R U . . .
C8 C 0.41204(18) 0.4688(5) 0.58063(19) 0.0232(10) Uani 1 1 d . . . . .
C9 C 0.4582(2) 0.4801(5) 0.6143(2) 0.0312(12) Uani 1 1 d . . . . .
H9 H 0.471116 0.558479 0.625035 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4848(2) 0.3760(6) 0.6320(2) 0.0366(13) Uani 1 1 d . . . . .
C11 C 0.4671(2) 0.2598(5) 0.6183(2) 0.0311(12) Uani 1 1 d . . . . .
C12 C 0.4202(2) 0.2498(5) 0.5849(2) 0.0297(12) Uani 1 1 d . . . . .
C13 C 0.3932(2) 0.3524(5) 0.5658(2) 0.0280(11) Uani 1 1 d . . . . .
H13 H 0.361886 0.343982 0.542675 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4231(2) 0.7573(5) 0.4766(2) 0.0294(11) Uani 1 1 d . . . . .
H14A H 0.415995 0.739465 0.440397 0.035 Uiso 1 1 calc R U . . .
H14B H 0.435047 0.680979 0.494514 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4653(2) 0.8550(6) 0.4878(2) 0.0364(13) Uani 1 1 d . . . . .
H15A H 0.496500 0.825675 0.476973 0.055 Uiso 1 1 calc R U . . .
H15B H 0.472849 0.871411 0.523758 0.055 Uiso 1 1 calc R U . . .
H15C H 0.453576 0.930372 0.469868 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3453(2) 0.8902(5) 0.4069(2) 0.0286(11) Uani 1 1 d . . . . .
H16A H 0.330263 0.968911 0.393568 0.034 Uiso 1 1 calc R U . . .
H16B H 0.382222 0.889110 0.404574 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3260(2) 0.7623(5) 0.3330(2) 0.0302(12) Uani 1 1 d . . . . .
C18 C 0.3058(2) 0.6504(6) 0.3142(2) 0.0341(12) Uani 1 1 d . . . . .
H18 H 0.287252 0.600337 0.333200 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3132(2) 0.6134(6) 0.2675(2) 0.0371(13) Uani 1 1 d . . . . .
C20 C 0.3395(2) 0.6859(6) 0.2388(2) 0.0369(14) Uani 1 1 d . . . . .
C21 C 0.3591(2) 0.7971(5) 0.2585(2) 0.0313(12) Uani 1 1 d . . . . .
C22 C 0.3525(2) 0.8359(5) 0.3055(2) 0.0296(12) Uani 1 1 d . . . . .
H22 H 0.366006 0.912172 0.318379 0.036 Uiso 1 1 calc R U . . .
C23 C 0.25550(19) 0.9947(5) 0.44059(19) 0.0246(10) Uani 1 1 d . . . . .
H23A H 0.219867 0.966935 0.440456 0.029 Uiso 1 1 calc R U . . .
H23B H 0.262272 0.987387 0.406175 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2609(2) 1.1287(5) 0.4571(2) 0.0379(14) Uani 1 1 d . . . . .
H24A H 0.296230 1.156133 0.457446 0.057 Uiso 1 1 calc R U . . .
H24B H 0.252941 1.136502 0.490714 0.057 Uiso 1 1 calc R U . . .
H24C H 0.237068 1.179131 0.433827 0.057 Uiso 1 1 calc R U . . .
C25 C 0.23305(18) 0.9167(5) 0.53744(18) 0.0228(10) Uani 1 1 d . . . . .
H25A H 0.209125 0.949059 0.508129 0.027 Uiso 1 1 calc R U . . .
H25B H 0.217070 0.843825 0.549803 0.027 Uiso 1 1 calc R U . . .
C26 C 0.20090(19) 1.0672(4) 0.58728(19) 0.0234(10) Uani 1 1 d . . . . .
C27 C 0.15068(19) 1.0473(5) 0.5631(2) 0.0252(11) Uani 1 1 d . . . . .
H27 H 0.143081 0.986286 0.538104 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1116(2) 1.1186(5) 0.5764(2) 0.0291(11) Uani 1 1 d . . . . .
C29 C 0.1210(2) 1.2065(5) 0.6137(2) 0.0339(12) Uani 1 1 d . . . . .
C30 C 0.1716(2) 1.2204(5) 0.6387(2) 0.0334(12) Uani 1 1 d . . . . .
C31 C 0.2112(2) 1.1525(5) 0.6258(2) 0.0294(11) Uani 1 1 d . . . . .
H31 H 0.245446 1.163942 0.643177 0.035 Uiso 1 1 calc R U . . .
C32 C 0.30860(19) 0.7747(5) 0.60626(19) 0.0259(11) Uani 1 1 d . . . . .
H32A H 0.321759 0.690959 0.614139 0.031 Uiso 1 1 calc R U . . .
H32B H 0.271033 0.773377 0.605311 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3335(2) 0.8607(5) 0.6479(2) 0.0330(12) Uani 1 1 d . . . . .
H33A H 0.370572 0.864630 0.648435 0.049 Uiso 1 1 calc R U . . .
H33B H 0.327217 0.830166 0.680013 0.049 Uiso 1 1 calc R U . . .
H33C H 0.318597 0.942521 0.641835 0.049 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 0.0033 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 -2 0.0896
30 13 5 0.1024
30 -9 -5 0.0982
-3 30 -1 0.0935
-1 0 15 0.0513
-30 -1 0 0.1003
-10 -5 3 0.0979
-30 16 5 0.1052
-14 7 30 0.0979
-6 1 15 0.0761
19 -30 2 0.1070
0 0 -1 0.0514
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
C8 O1 C7 118.3(4) . . ?
C17 O2 C16 120.5(4) . . ?
C26 O3 C25 116.5(4) . . ?
C2 C1 C6 121.2(4) . . ?
C2 C1 C7 119.5(4) . . ?
C6 C1 C7 119.2(5) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 C14 120.2(4) . . ?
C3 C2 C14 119.9(5) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 C16 119.7(4) . . ?
C4 C3 C16 119.7(4) . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 C23 120.8(4) . . ?
C3 C4 C23 119.8(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 C25 119.9(4) . . ?
C6 C5 C25 118.6(4) . . ?
C5 C6 C1 118.1(5) . . ?
C5 C6 C32 121.7(4) . . ?
C1 C6 C32 120.2(4) . . ?
O1 C7 C1 105.2(4) . . ?
O1 C7 H7A 110.7 . . ?
C1 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
C1 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
O1 C8 C9 124.7(5) . . ?
O1 C8 C13 115.7(4) . . ?
C9 C8 C13 119.6(5) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.6(5) . . ?
C9 C10 Br1 116.3(4) . . ?
C11 C10 Br1 121.1(4) . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 Br2 121.5(4) . . ?
C12 C11 Br2 121.0(4) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 Br3 117.4(4) . . ?
C11 C12 Br3 121.5(4) . . ?
C12 C13 C8 119.9(5) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C2 C14 C15 110.6(4) . . ?
C2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C3 104.9(4) . . ?
O2 C16 H16A 110.8 . . ?
C3 C16 H16A 110.8 . . ?
O2 C16 H16B 110.8 . . ?
C3 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
O2 C17 C22 124.1(5) . . ?
O2 C17 C18 115.1(5) . . ?
C22 C17 C18 120.8(5) . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 Br4 116.9(5) . . ?
C20 C19 Br4 121.6(5) . . ?
C19 C20 C21 118.1(5) . . ?
C19 C20 Br5 120.7(5) . . ?
C21 C20 Br5 121.2(5) . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 Br6 117.5(5) . . ?
C20 C21 Br6 120.9(4) . . ?
C17 C22 C21 119.0(5) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C4 C23 C24 111.2(4) . . ?
C4 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C4 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C5 109.3(4) . . ?
O3 C25 H25A 109.8 . . ?
C5 C25 H25A 109.8 . . ?
O3 C25 H25B 109.8 . . ?
C5 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
O3 C26 C27 125.0(4) . . ?
O3 C26 C31 115.0(4) . . ?
C27 C26 C31 120.1(5) . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 122.2(5) . . ?
C29 C28 Br7 121.3(4) . . ?
C27 C28 Br7 116.5(4) . . ?
C28 C29 C30 117.6(5) . . ?
C28 C29 Br8 121.0(4) . . ?
C30 C29 Br8 121.4(4) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 Br9 117.3(4) . . ?
C29 C30 Br9 121.3(4) . . ?
C30 C31 C26 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C6 C32 C33 113.6(4) . . ?
C6 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C6 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 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 C10 1.896(6) . ?
Br2 C11 1.890(5) . ?
Br3 C12 1.883(5) . ?
Br4 C19 1.902(6) . ?
Br5 C20 1.891(6) . ?
Br6 C21 1.883(6) . ?
Br7 C28 1.897(5) . ?
Br8 C29 1.888(5) . ?
Br9 C30 1.889(6) . ?
O1 C8 1.354(6) . ?
O1 C7 1.461(6) . ?
O2 C17 1.356(7) . ?
O2 C16 1.441(6) . ?
O3 C26 1.349(6) . ?
O3 C25 1.460(6) . ?
C1 C2 1.393(7) . ?
C1 C6 1.416(7) . ?
C1 C7 1.516(7) . ?
C2 C3 1.401(7) . ?
C2 C14 1.530(7) . ?
C3 C4 1.413(7) . ?
C3 C16 1.517(7) . ?
C4 C5 1.398(7) . ?
C4 C23 1.526(6) . ?
C5 C6 1.409(7) . ?
C5 C25 1.513(7) . ?
C6 C32 1.502(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.393(7) . ?
C8 C13 1.401(7) . ?
C9 C10 1.380(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(8) . ?
C11 C12 1.403(8) . ?
C12 C13 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.537(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.377(8) . ?
C17 C18 1.396(8) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(9) . ?
C20 C21 1.392(9) . ?
C21 C22 1.390(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.534(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.388(7) . ?
C26 C31 1.395(7) . ?
C27 C28 1.395(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(8) . ?
C29 C30 1.395(8) . ?
C30 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.527(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C32 H32B O2 0.99 2.57 3.528(6) 162.0 7_566 yes
C33 H33C O3 0.98 2.54 3.242(7) 128.6 . yes
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 1.0(7) . . . . ?
C7 C1 C2 C3 175.9(4) . . . . ?
C6 C1 C2 C14 -179.4(4) . . . . ?
C7 C1 C2 C14 -4.4(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C14 C2 C3 C4 -179.6(4) . . . . ?
C1 C2 C3 C16 -172.0(4) . . . . ?
C14 C2 C3 C16 8.4(7) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C16 C3 C4 C5 171.2(4) . . . . ?
C2 C3 C4 C23 177.5(4) . . . . ?
C16 C3 C4 C23 -10.5(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C23 C4 C5 C6 -177.8(4) . . . . ?
C3 C4 C5 C25 -175.2(4) . . . . ?
C23 C4 C5 C25 6.6(7) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C25 C5 C6 C1 176.2(4) . . . . ?
C4 C5 C6 C32 -179.7(4) . . . . ?
C25 C5 C6 C32 -4.0(7) . . . . ?
C2 C1 C6 C5 -1.3(7) . . . . ?
C7 C1 C6 C5 -176.2(4) . . . . ?
C2 C1 C6 C32 178.9(4) . . . . ?
C7 C1 C6 C32 4.0(7) . . . . ?
C8 O1 C7 C1 175.2(4) . . . . ?
C2 C1 C7 O1 -85.9(5) . . . . ?
C6 C1 C7 O1 89.1(5) . . . . ?
C7 O1 C8 C9 -2.9(7) . . . . ?
C7 O1 C8 C13 179.1(5) . . . . ?
O1 C8 C9 C10 -177.0(5) . . . . ?
C13 C8 C9 C10 0.9(8) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
C8 C9 C10 Br1 178.3(4) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
Br1 C10 C11 C12 -179.2(4) . . . . ?
C9 C10 C11 Br2 -178.8(5) . . . . ?
Br1 C10 C11 Br2 1.7(8) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
Br2 C11 C12 C13 -179.8(4) . . . . ?
C10 C11 C12 Br3 -179.7(5) . . . . ?
Br2 C11 C12 Br3 -0.5(7) . . . . ?
C11 C12 C13 C8 -1.4(8) . . . . ?
Br3 C12 C13 C8 179.3(4) . . . . ?
O1 C8 C13 C12 178.5(5) . . . . ?
C9 C8 C13 C12 0.4(8) . . . . ?
C1 C2 C14 C15 -93.6(6) . . . . ?
C3 C2 C14 C15 86.0(6) . . . . ?
C17 O2 C16 C3 -166.2(4) . . . . ?
C2 C3 C16 O2 88.6(5) . . . . ?
C4 C3 C16 O2 -83.4(5) . . . . ?
C16 O2 C17 C22 -9.4(8) . . . . ?
C16 O2 C17 C18 168.8(5) . . . . ?
O2 C17 C18 C19 -177.5(5) . . . . ?
C22 C17 C18 C19 0.7(8) . . . . ?
C17 C18 C19 C20 -1.0(9) . . . . ?
C17 C18 C19 Br4 178.0(4) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
Br4 C19 C20 C21 -178.1(4) . . . . ?
C18 C19 C20 Br5 -179.6(4) . . . . ?
Br4 C19 C20 Br5 1.4(7) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
Br5 C20 C21 C22 -180.0(4) . . . . ?
C19 C20 C21 Br6 177.4(4) . . . . ?
Br5 C20 C21 Br6 -2.2(6) . . . . ?
O2 C17 C22 C21 177.8(5) . . . . ?
C18 C17 C22 C21 -0.2(8) . . . . ?
C20 C21 C22 C17 0.1(8) . . . . ?
Br6 C21 C22 C17 -177.7(4) . . . . ?
C5 C4 C23 C24 75.9(6) . . . . ?
C3 C4 C23 C24 -102.3(6) . . . . ?
C26 O3 C25 C5 167.8(4) . . . . ?
C4 C5 C25 O3 -111.4(5) . . . . ?
C6 C5 C25 O3 72.9(5) . . . . ?
C25 O3 C26 C27 -2.0(7) . . . . ?
C25 O3 C26 C31 178.1(4) . . . . ?
O3 C26 C27 C28 -176.5(5) . . . . ?
C31 C26 C27 C28 3.4(8) . . . . ?
C26 C27 C28 C29 -1.7(8) . . . . ?
C26 C27 C28 Br7 178.1(4) . . . . ?
C27 C28 C29 C30 -1.1(9) . . . . ?
Br7 C28 C29 C30 179.1(4) . . . . ?
C27 C28 C29 Br8 177.7(4) . . . . ?
Br7 C28 C29 Br8 -2.0(7) . . . . ?
C28 C29 C30 C31 2.3(9) . . . . ?
Br8 C29 C30 C31 -176.6(4) . . . . ?
C28 C29 C30 Br9 179.8(4) . . . . ?
Br8 C29 C30 Br9 1.0(7) . . . . ?
C29 C30 C31 C26 -0.6(9) . . . . ?
Br9 C30 C31 C26 -178.2(4) . . . . ?
O3 C26 C31 C30 177.6(5) . . . . ?
C27 C26 C31 C30 -2.4(8) . . . . ?
C5 C6 C32 C33 -94.8(6) . . . . ?
C1 C6 C32 C33 84.9(6) . . . . ?
