#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:08:02 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245852.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_7245852
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 H33 Br3 O3, C4 H10 O'
_chemical_formula_sum            'C37 H43 Br3 O4'
_chemical_formula_weight         791.44
_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-2018/3
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                112.213(19)
_cell_angle_beta                 93.826(19)
_cell_angle_gamma                90.32(2)
_cell_formula_units_Z            2
_cell_length_a                   9.543(3)
_cell_length_b                   13.487(4)
_cell_length_c                   14.872(3)
_cell_measurement_reflns_used    1871
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.67
_cell_volume                     1767.1(9)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010), SHELXLE
 (Hübschle et al.,  2011)
;
_computing_structure_refinement  'SHELXL2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ' 479 frames, detector distance = 110 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0712
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33718
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.483
_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    3.461
_exptl_absorpt_correction_T_max  0.4888
_exptl_absorpt_correction_T_min  0.3534
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Area (STOE)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       irregular
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0475
_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)+(0.0478P)²+3.3471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5310
_reflns_number_total             6955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01203k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7245849--7245855.cif.'
_cod_original_cell_volume        1767.1(8)
_cod_database_code               7245852
_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   0.530
_shelx_estimated_absorpt_t_max   0.681
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 1.22472(4) 0.03647(4) 0.12783(3) 0.03665(13) Uani 1 1 d . . . . .
Br2 Br 0.49129(5) 0.12384(4) 0.97224(3) 0.03854(13) Uani 1 1 d . . . . .
Br3 Br 0.02353(6) 0.94653(5) 0.32248(6) 0.0688(2) Uani 1 1 d . . . . .
O1 O 0.7070(3) 0.2416(2) 0.3193(2) 0.0289(6) Uani 1 1 d . . . . .
O2 O 0.4270(3) 0.2868(2) 0.6461(2) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.1886(3) 0.5310(2) 0.3579(2) 0.0318(6) Uani 1 1 d . . . . .
C1 C 0.4690(4) 0.2646(3) 0.3510(3) 0.0241(8) Uani 1 1 d . . . . .
C2 C 0.4388(4) 0.2285(3) 0.4246(3) 0.0249(8) Uani 1 1 d . . . . .
C3 C 0.3422(4) 0.2832(3) 0.4915(3) 0.0269(8) Uani 1 1 d . . . . .
C4 C 0.2795(4) 0.3763(3) 0.4882(3) 0.0301(9) Uani 1 1 d . . . . .
C5 C 0.3265(4) 0.4198(3) 0.4226(3) 0.0287(9) Uani 1 1 d . . . . .
C6 C 0.4154(4) 0.3613(3) 0.3503(3) 0.0260(8) Uani 1 1 d . . . . .
C7 C 0.5672(4) 0.2026(3) 0.2757(3) 0.0267(8) Uani 1 1 d . . . . .
H7A H 0.555985 0.124797 0.260505 0.032 Uiso 1 1 calc R U . . .
H7B H 0.548449 0.215771 0.214981 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8188(4) 0.1918(3) 0.2697(3) 0.0250(8) Uani 1 1 d . . . . .
C9 C 0.8086(4) 0.1082(3) 0.1794(3) 0.0266(8) Uani 1 1 d . . . . .
H9 H 0.719115 0.082281 0.146501 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9302(4) 0.0627(3) 0.1375(3) 0.0297(9) Uani 1 1 d . . . . .
H10 H 0.924241 0.004559 0.076056 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0592(4) 0.1018(3) 0.1850(3) 0.0277(8) Uani 1 1 d . . . . .
C12 C 1.0709(4) 0.1870(4) 0.2744(3) 0.0336(9) Uani 1 1 d . . . . .
H12 H 1.160659 0.213988 0.306180 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9504(4) 0.2317(3) 0.3162(3) 0.0311(9) Uani 1 1 d . . . . .
H13 H 0.956976 0.290207 0.377294 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5050(4) 0.1281(3) 0.4299(3) 0.0292(9) Uani 1 1 d . . . . .
H14A H 0.521088 0.137533 0.499105 0.035 Uiso 1 1 calc R U . . .
H14B H 0.597618 0.119980 0.402083 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4159(5) 0.0259(3) 0.3760(3) 0.0368(10) Uani 1 1 d . . . . .
H15A H 0.323645 0.033328 0.402684 0.055 Uiso 1 1 calc R U . . .
H15B H 0.462926 -0.034947 0.384010 0.055 Uiso 1 1 calc R U . . .
H15C H 0.403880 0.013635 0.306574 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3117(4) 0.2453(3) 0.5721(3) 0.0306(9) Uani 1 1 d . . . . .
H16A H 0.221380 0.272999 0.599100 0.037 Uiso 1 1 calc R U . . .
H16B H 0.306268 0.166041 0.547126 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4338(4) 0.2492(3) 0.7201(3) 0.0282(8) Uani 1 1 d . . . . .
C18 C 0.3250(4) 0.1934(4) 0.7391(3) 0.0329(9) Uani 1 1 d . . . . .
H18 H 0.238314 0.180131 0.700526 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3429(4) 0.1566(3) 0.8148(3) 0.0322(9) Uani 1 1 d . . . . .
H19 H 0.268750 0.117818 0.827841 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4682(4) 0.1766(3) 0.8704(3) 0.0302(9) Uani 1 1 d . . . . .
C21 C 0.5782(5) 0.2339(4) 0.8529(3) 0.0339(9) Uani 1 1 d . . . . .
H21 H 0.664241 0.247968 0.892175 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5600(5) 0.2696(4) 0.7778(3) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.634291 0.308613 0.765187 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1570(4) 0.4268(4) 0.5508(3) 0.0342(9) Uani 1 1 d . . . . .
H23A H 0.102302 0.468841 0.519502 0.041 Uiso 1 1 calc R U . . .
H23B H 0.094009 0.368541 0.551410 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2001(5) 0.4990(4) 0.6548(3) 0.0431(11) Uani 1 1 d . . . . .
H24A H 0.254513 0.458473 0.686753 0.065 Uiso 1 1 calc R U . . .
H24B H 0.116013 0.525673 0.689708 0.065 Uiso 1 1 calc R U . . .
H24C H 0.257767 0.559627 0.655436 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2890(5) 0.5327(3) 0.4349(3) 0.0314(9) Uani 1 1 d . . . . .
H25A H 0.249000 0.568734 0.498498 0.038 Uiso 1 1 calc R U . . .
H25B H 0.374790 0.573804 0.433938 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1564(4) 0.6284(3) 0.3543(3) 0.0276(8) Uani 1 1 d . . . . .
C27 C 0.1846(4) 0.7257(3) 0.4312(3) 0.0337(9) Uani 1 1 d . . . . .
H27 H 0.231339 0.727832 0.490364 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1442(5) 0.8200(4) 0.4211(4) 0.0403(11) Uani 1 1 d . . . . .
H28 H 0.163442 0.887029 0.473352 0.048 Uiso 1 1 calc R U . . .
C29 C 0.0763(4) 0.8162(4) 0.3353(4) 0.0418(12) Uani 1 1 d . . . . .
C30 C 0.0497(5) 0.7205(4) 0.2584(4) 0.0434(12) Uani 1 1 d . . . . .
H30 H 0.004993 0.719022 0.198862 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0885(5) 0.6257(4) 0.2679(3) 0.0367(10) Uani 1 1 d . . . . .
H31 H 0.068522 0.559087 0.215370 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4446(4) 0.3995(3) 0.2695(3) 0.0318(9) Uani 1 1 d . . . . .
H32A H 0.539357 0.377649 0.247705 0.038 Uiso 1 1 calc R U . . .
H32B H 0.443593 0.478748 0.295010 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3359(5) 0.3537(4) 0.1826(3) 0.0392(11) Uani 1 1 d . . . . .
H33A H 0.242506 0.378035 0.203197 0.059 Uiso 1 1 calc R U . . .
H33B H 0.335888 0.275200 0.157551 0.059 Uiso 1 1 calc R U . . .
H33C H 0.359737 0.378342 0.131203 0.059 Uiso 1 1 calc R U . . .
O1A O 0.8610(4) 0.3743(3) 0.0143(3) 0.0604(10) Uani 1 1 d . . . . .
C1A C 0.7177(10) 0.5201(6) 0.0189(6) 0.099(3) Uani 1 1 d . . . . .
H1AA H 0.651132 0.570973 0.057566 0.149 Uiso 1 1 calc R U . . .
H1AB H 0.672150 0.477363 -0.045398 0.149 Uiso 1 1 calc R U . . .
H1AC H 0.799669 0.559551 0.011196 0.149 Uiso 1 1 calc R U . . .
C2A C 0.7641(9) 0.4473(6) 0.0699(5) 0.082(2) Uani 1 1 d . . . . .
H2AA H 0.808761 0.490241 0.135327 0.099 Uiso 1 1 calc R U . . .
H2AB H 0.681605 0.407437 0.078003 0.099 Uiso 1 1 calc R U . . .
C3A C 0.9181(8) 0.3064(5) 0.0598(5) 0.0692(17) Uani 1 1 d . . . . .
H3AA H 0.841983 0.261626 0.068861 0.083 Uiso 1 1 calc R U . . .
H3AB H 0.963606 0.350345 0.124734 0.083 Uiso 1 1 calc R U . . .
C4A C 1.0222(7) 0.2373(5) -0.0014(5) 0.0699(18) Uani 1 1 d . . . . .
H4AA H 1.068245 0.195562 0.032965 0.105 Uiso 1 1 calc R U . . .
H4AB H 1.092715 0.281842 -0.014904 0.105 Uiso 1 1 calc R U . . .
H4AC H 0.974703 0.188457 -0.062812 0.105 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
30 1 -1 0.0896
11 15 -8 0.1022
19 30 23 0.0846
7 1 15 0.0849
3 -5 2 0.0781
11 16 -30 0.0958
0 5 -2 0.0792
0 13 15 0.0681
-2 1 30 0.0605
-15 -1 2 0.0971
-7 -10 4 0.0914
-13 -1 -30 0.0921
-19 30 -12 0.0870
-6 -8 15 0.0780
1 -30 11 0.0809
-2 -13 -15 0.0768
1 -1 -30 0.0574
-1 18 -30 0.0757
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 117.9(3) . . ?
C17 O2 C16 116.7(3) . . ?
C26 O3 C25 116.3(3) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 C7 119.4(3) . . ?
C6 C1 C7 119.8(4) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 C14 120.8(4) . . ?
C3 C2 C14 119.8(4) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 C16 119.2(4) . . ?
C4 C3 C16 119.8(4) . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 C23 120.2(4) . . ?
C3 C4 C23 121.1(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 C25 119.4(4) . . ?
C6 C5 C25 120.2(4) . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C32 120.9(3) . . ?
C5 C6 C32 119.7(4) . . ?
O1 C7 C1 105.3(3) . . ?
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 124.9(3) . . ?
O1 C8 C13 115.1(3) . . ?
C9 C8 C13 120.0(4) . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 Br1 119.3(3) . . ?
C12 C11 Br1 119.4(3) . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C2 C14 C15 113.7(3) . . ?
C2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
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 106.1(3) . . ?
O2 C16 H16A 110.5 . . ?
C3 C16 H16A 110.5 . . ?
O2 C16 H16B 110.5 . . ?
C3 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O2 C17 C18 124.1(4) . . ?
O2 C17 C22 116.2(4) . . ?
C18 C17 C22 119.7(4) . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 Br2 118.9(3) . . ?
C21 C20 Br2 119.9(3) . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C4 114.9(4) . . ?
C24 C23 H23A 108.5 . . ?
C4 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C4 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
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 110.3(3) . . ?
O3 C25 H25A 109.6 . . ?
C5 C25 H25A 109.6 . . ?
O3 C25 H25B 109.6 . . ?
C5 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O3 C26 C27 124.1(4) . . ?
O3 C26 C31 116.0(4) . . ?
C27 C26 C31 120.0(4) . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 Br3 119.8(4) . . ?
C28 C29 Br3 119.2(4) . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C6 C32 C33 111.8(4) . . ?
C6 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C6 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
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 . . ?
C2A O1A C3A 113.6(5) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A C1A 109.5(6) . . ?
O1A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
O1A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.2 . . ?
O1A C3A C4A 109.5(5) . . ?
O1A C3A H3AA 109.8 . . ?
C4A C3A H3AA 109.8 . . ?
O1A C3A H3AB 109.8 . . ?
C4A C3A H3AB 109.8 . . ?
H3AA C3A H3AB 108.2 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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 C11 1.903(4) . ?
Br2 C20 1.903(4) . ?
Br3 C29 1.906(5) . ?
O1 C8 1.368(4) . ?
O1 C7 1.447(4) . ?
O2 C17 1.373(5) . ?
O2 C16 1.450(5) . ?
O3 C26 1.370(5) . ?
O3 C25 1.436(5) . ?
C1 C2 1.400(5) . ?
C1 C6 1.407(5) . ?
C1 C7 1.507(5) . ?
C2 C3 1.400(5) . ?
C2 C14 1.523(5) . ?
C3 C4 1.410(6) . ?
C3 C16 1.513(5) . ?
C4 C5 1.408(6) . ?
C4 C23 1.541(6) . ?
C5 C6 1.409(6) . ?
C5 C25 1.512(6) . ?
C6 C32 1.516(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.386(5) . ?
C8 C13 1.393(5) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.526(6) . ?
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 C18 1.384(6) . ?
C17 C22 1.394(6) . ?
C18 C19 1.393(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(6) . ?
C21 C22 1.374(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.510(6) . ?
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 1.386(6) . ?
C26 C31 1.388(6) . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.529(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O1A C2A 1.416(8) . ?
O1A C3A 1.421(7) . ?
C1A C2A 1.503(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.474(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 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
C14 H14B O1 0.99 2.64 3.325(5) 126.4 . yes
C14 H14A O2 0.99 2.57 3.257(5) 126.7 . yes
C21 H21 O1A 0.95 2.63 3.504(6) 153.8 1_556 yes
C24 H24C O1 0.98 2.58 3.475(6) 152.0 2_666 yes
C33 H33A O3 0.98 2.53 3.211(5) 126.6 . 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 7.0(6) . . . . ?
C7 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C14 -175.6(4) . . . . ?
C7 C1 C2 C14 0.6(5) . . . . ?
C1 C2 C3 C4 -2.6(6) . . . . ?
C14 C2 C3 C4 180.0(4) . . . . ?
C1 C2 C3 C16 -178.9(4) . . . . ?
C14 C2 C3 C16 3.7(6) . . . . ?
C2 C3 C4 C5 -6.4(6) . . . . ?
C16 C3 C4 C5 169.8(4) . . . . ?
C2 C3 C4 C23 170.5(4) . . . . ?
C16 C3 C4 C23 -13.3(6) . . . . ?
C3 C4 C5 C6 11.2(6) . . . . ?
C23 C4 C5 C6 -165.7(4) . . . . ?
C3 C4 C5 C25 -164.6(4) . . . . ?
C23 C4 C5 C25 18.5(6) . . . . ?
C2 C1 C6 C5 -2.3(6) . . . . ?
C7 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C32 -178.4(4) . . . . ?
C7 C1 C6 C32 5.4(6) . . . . ?
C4 C5 C6 C1 -6.9(6) . . . . ?
C25 C5 C6 C1 168.8(4) . . . . ?
C4 C5 C6 C32 169.3(4) . . . . ?
C25 C5 C6 C32 -15.0(6) . . . . ?
C8 O1 C7 C1 174.2(3) . . . . ?
C2 C1 C7 O1 -84.9(4) . . . . ?
C6 C1 C7 O1 91.3(4) . . . . ?
C7 O1 C8 C9 1.8(6) . . . . ?
C7 O1 C8 C13 -178.9(3) . . . . ?
O1 C8 C9 C10 -178.6(4) . . . . ?
C13 C8 C9 C10 2.0(6) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C9 C10 C11 Br1 178.6(3) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
Br1 C11 C12 C13 -178.2(3) . . . . ?
C11 C12 C13 C8 0.2(7) . . . . ?
O1 C8 C13 C12 178.9(4) . . . . ?
C9 C8 C13 C12 -1.7(6) . . . . ?
C1 C2 C14 C15 -92.2(5) . . . . ?
C3 C2 C14 C15 85.2(5) . . . . ?
C17 O2 C16 C3 -170.3(3) . . . . ?
C2 C3 C16 O2 79.7(4) . . . . ?
C4 C3 C16 O2 -96.7(4) . . . . ?
C16 O2 C17 C18 -13.9(6) . . . . ?
C16 O2 C17 C22 165.8(4) . . . . ?
O2 C17 C18 C19 178.7(4) . . . . ?
C22 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C18 C19 C20 Br2 -179.1(3) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
Br2 C20 C21 C22 178.8(3) . . . . ?
C20 C21 C22 C17 0.1(7) . . . . ?
O2 C17 C22 C21 -179.0(4) . . . . ?
C18 C17 C22 C21 0.7(7) . . . . ?
C5 C4 C23 C24 -100.7(5) . . . . ?
C3 C4 C23 C24 82.4(5) . . . . ?
C26 O3 C25 C5 -173.4(3) . . . . ?
C4 C5 C25 O3 -109.4(4) . . . . ?
C6 C5 C25 O3 74.8(5) . . . . ?
C25 O3 C26 C27 -17.1(6) . . . . ?
C25 O3 C26 C31 164.4(4) . . . . ?
O3 C26 C27 C28 -178.2(4) . . . . ?
C31 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C27 C28 C29 Br3 -179.3(3) . . . . ?
C28 C29 C30 C31 1.8(7) . . . . ?
Br3 C29 C30 C31 179.9(3) . . . . ?
C29 C30 C31 C26 -1.4(7) . . . . ?
O3 C26 C31 C30 178.9(4) . . . . ?
C27 C26 C31 C30 0.4(6) . . . . ?
C1 C6 C32 C33 87.4(5) . . . . ?
C5 C6 C32 C33 -88.7(5) . . . . ?
C3A O1A C2A C1A 176.1(6) . . . . ?
C2A O1A C3A C4A -177.4(6) . . . . ?
