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#$Date: 2023-04-07 10:11:20 +0300 (Fri, 07 Apr 2023) $
#$Revision: 282507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107063.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_8107063
loop_
_publ_author_name
'Zhang, Xing-Yu'
'Yuan, Lin'
'Zhang, Min'
'Yuan, Xian-You'
_publ_section_title
;
 Crystal structure of (2-(4-bromophenyl)-5-ethyl-1,3-dioxan-5-yl)methanol,
 C13H17BrO3
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1515/ncrs-2016-0022
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C13 H17 Br O3'
_chemical_formula_sum            'C13 H17 Br O3'
_chemical_formula_weight         301.18
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.853(3)
_cell_angle_beta                 95.106(3)
_cell_angle_gamma                108.139(3)
_cell_formula_units_Z            4
_cell_length_a                   9.8235(7)
_cell_length_b                   10.3354(7)
_cell_length_c                   13.9981(10)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.50
_cell_volume                     1315.22(16)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.4205.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0874P)²+0.2068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3983
_reflns_number_total             4611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0022_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107063
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C9(H9A,H9B), C21(H21A,H21B),
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C6(H6), C5(H5), C19(H19), C15(H15), C16(H16), C18(H18)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br -0.45008(3) 0.23532(4) 0.13884(2) 0.05915(18) Uani 1 d . . .
O1 O 0.1697(2) 0.40478(19) 0.45860(14) 0.0422(5) Uani 1 d . . .
O2 O 0.0425(2) 0.1912(2) 0.49107(14) 0.0433(5) Uani 1 d . . .
O3 O 0.3743(2) 0.1087(2) 0.50954(17) 0.0520(6) Uani 1 d . . .
H3 H 0.4478 0.1243 0.5485 0.078 Uiso 1 calc . . GR
C4 C -0.2981(3) 0.2598(3) 0.2412(2) 0.0390(6) Uani 1 d . . .
C1 C -0.0785(3) 0.2967(3) 0.3900(2) 0.0362(6) Uani 1 d . . .
C7 C 0.0365(3) 0.3209(3) 0.4760(2) 0.0377(6) Uani 1 d . . .
H7 H 0.0104 0.3686 0.5347 0.045 Uiso 1 calc . . R
C8 C 0.2781(3) 0.4380(3) 0.5424(2) 0.0443(7) Uani 1 d . . .
H8A H 0.2520 0.4918 0.5972 0.053 Uiso 1 calc . . R
H8B H 0.3700 0.4950 0.5283 0.053 Uiso 1 calc . . R
C2 C -0.0520(3) 0.3676(3) 0.3151(2) 0.0387(6) Uani 1 d . . .
H2 H 0.0407 0.4280 0.3151 0.046 Uiso 1 calc . . R
C11 C 0.3621(3) 0.2371(3) 0.4925(2) 0.0413(6) Uani 1 d . . .
H11A H 0.3030 0.2199 0.4294 0.050 Uiso 1 calc . . R
H11B H 0.4577 0.2998 0.4896 0.050 Uiso 1 calc . . R
C3 C -0.1612(3) 0.3499(3) 0.2400(2) 0.0407(6) Uani 1 d . . .
H3A H -0.1430 0.3978 0.1895 0.049 Uiso 1 calc . . R
C12 C 0.3893(4) 0.3476(4) 0.6726(2) 0.0530(8) Uani 1 d . . .
H12A H 0.3354 0.3793 0.7209 0.064 Uiso 1 calc . . R
H12B H 0.4044 0.2646 0.6880 0.064 Uiso 1 calc . . R
C10 C 0.2957(3) 0.3073(3) 0.57119(19) 0.0372(6) Uani 1 d . . .
C6 C -0.2169(3) 0.2064(3) 0.3887(2) 0.0488(7) Uani 1 d . . .
H6 H -0.2356 0.1583 0.4391 0.059 Uiso 1 calc . . R
C9 C 0.1444(3) 0.2112(3) 0.5766(2) 0.0469(7) Uani 1 d . . .
H9A H 0.1498 0.1215 0.5846 0.056 Uiso 1 calc . . R
H9B H 0.1100 0.2503 0.6338 0.056 Uiso 1 calc . . R
C5 C -0.3267(3) 0.1869(3) 0.3146(2) 0.0492(7) Uani 1 d . . .
H5 H -0.4190 0.1254 0.3139 0.059 Uiso 1 calc . . R
C13 C 0.5361(4) 0.4592(4) 0.6835(3) 0.0689(10) Uani 1 d . . .
H13A H 0.5925 0.4282 0.6379 0.103 Uiso 1 calc . . GR
H13B H 0.5856 0.4770 0.7492 0.103 Uiso 1 calc . . GR
H13C H 0.5232 0.5432 0.6704 0.103 Uiso 1 calc . . GR
Br2 Br 0.25069(4) 0.01295(3) -0.07613(3) 0.06352(18) Uani 1 d . . .
O4 O 0.34139(18) 0.67823(18) 0.13075(13) 0.0375(4) Uani 1 d . . .
O5 O 0.09608(19) 0.58298(19) 0.13708(14) 0.0418(5) Uani 1 d . . .
C23 C 0.2212(3) 0.8284(3) 0.21837(18) 0.0327(5) Uani 1 d . . .
C20 C 0.2052(3) 0.5893(3) 0.07821(18) 0.0363(6) Uani 1 d . . .
H20 H 0.1822 0.6255 0.0208 0.044 Uiso 1 calc . . R
O6 O 0.3878(2) 0.8940(2) 0.37328(16) 0.0555(6) Uani 1 d . . .
H6A H 0.3724 0.9567 0.4104 0.083 Uiso 1 calc . . GR
C19 C 0.1386(3) 0.3334(3) 0.0785(2) 0.0416(6) Uani 1 d . . .
H19 H 0.0797 0.3436 0.1257 0.050 Uiso 1 calc . . R
C21 C 0.3406(3) 0.8181(3) 0.1573(2) 0.0410(6) Uani 1 d . . .
H21A H 0.3266 0.8524 0.0981 0.049 Uiso 1 calc . . R
H21B H 0.4339 0.8768 0.1945 0.049 Uiso 1 calc . . R
C22 C 0.0794(3) 0.7163(3) 0.1646(2) 0.0422(7) Uani 1 d . . .
H22A H 0.0055 0.7095 0.2068 0.051 Uiso 1 calc . . R
H22B H 0.0470 0.7440 0.1062 0.051 Uiso 1 calc . . R
C17 C 0.2367(3) 0.1902(3) -0.0261(2) 0.0402(6) Uani 1 d . . .
C14 C 0.2154(3) 0.4475(3) 0.04421(18) 0.0350(6) Uani 1 d . . .
C24 C 0.2535(3) 0.7986(3) 0.31896(19) 0.0403(6) Uani 1 d . . .
H24A H 0.1756 0.8039 0.3558 0.048 Uiso 1 calc . . R
H24B H 0.2568 0.7046 0.3112 0.048 Uiso 1 calc . . R
C15 C 0.3035(3) 0.4308(3) -0.0251(2) 0.0448(7) Uani 1 d . . .
H15 H 0.3559 0.5076 -0.0482 0.054 Uiso 1 calc . . R
C16 C 0.3155(3) 0.3032(3) -0.0604(2) 0.0462(7) Uani 1 d . . .
H16 H 0.3759 0.2934 -0.1067 0.055 Uiso 1 calc . . R
C18 C 0.1484(3) 0.2036(3) 0.0432(2) 0.0441(6) Uani 1 d . . .
H18 H 0.0961 0.1264 0.0662 0.053 Uiso 1 calc . . R
C25 C 0.2091(3) 0.9744(3) 0.2247(2) 0.0446(7) Uani 1 d . . .
H25A H 0.2991 1.0423 0.2607 0.054 Uiso 1 calc . . R
H25B H 0.1995 0.9911 0.1588 0.054 Uiso 1 calc . . R
C26 C 0.0850(4) 1.0002(3) 0.2729(3) 0.0564(8) Uani 1 d . . .
H26A H -0.0053 0.9358 0.2369 0.085 Uiso 1 calc . . GR
H26B H 0.0872 1.0937 0.2731 0.085 Uiso 1 calc . . GR
H26C H 0.0946 0.9872 0.3391 0.085 Uiso 1 calc . . GR
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
C7 O1 C8 110.7(2) . .
C7 O2 C9 110.0(2) . .
C11 O3 H3 109.5 . .
C3 C4 Br1 119.3(2) . .
C5 C4 Br1 119.2(2) . .
C5 C4 C3 121.4(3) . .
C2 C1 C7 121.8(2) . .
C2 C1 C6 119.0(3) . .
C6 C1 C7 119.1(3) . .
O1 C7 O2 111.3(2) . .
O1 C7 C1 109.8(2) . .
O1 C7 H7 108.9 . .
O2 C7 C1 109.0(2) . .
O2 C7 H7 108.9 . .
C1 C7 H7 108.9 . .
O1 C8 H8A 109.2 . .
O1 C8 H8B 109.2 . .
O1 C8 C10 111.9(2) . .
H8A C8 H8B 107.9 . .
C10 C8 H8A 109.2 . .
C10 C8 H8B 109.2 . .
C1 C2 H2 119.6 . .
C1 C2 C3 120.8(2) . .
C3 C2 H2 119.6 . .
O3 C11 H11A 109.0 . .
O3 C11 H11B 109.0 . .
O3 C11 C10 113.1(2) . .
H11A C11 H11B 107.8 . .
C10 C11 H11A 109.0 . .
C10 C11 H11B 109.0 . .
C4 C3 H3A 120.6 . .
C2 C3 C4 118.8(3) . .
C2 C3 H3A 120.6 . .
H12A C12 H12B 107.4 . .
C10 C12 H12A 108.3 . .
C10 C12 H12B 108.3 . .
C13 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C13 C12 C10 116.0(3) . .
C8 C10 C12 109.3(2) . .
C11 C10 C8 108.9(2) . .
C11 C10 C12 112.1(2) . .
C11 C10 C9 110.0(2) . .
C9 C10 C8 107.0(2) . .
C9 C10 C12 109.4(2) . .
C1 C6 H6 119.4 . .
C5 C6 C1 121.1(3) . .
C5 C6 H6 119.4 . .
O2 C9 C10 112.7(2) . .
O2 C9 H9A 109.0 . .
O2 C9 H9B 109.0 . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C4 C5 H5 120.6 . .
C6 C5 C4 118.9(3) . .
C6 C5 H5 120.6 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C20 O4 C21 110.44(19) . .
C20 O5 C22 111.0(2) . .
C21 C23 C22 107.3(2) . .
C21 C23 C25 108.0(2) . .
C22 C23 C25 110.4(2) . .
C24 C23 C21 110.6(2) . .
C24 C23 C22 108.2(2) . .
C24 C23 C25 112.2(2) . .
O4 C20 H20 108.9 . .
O4 C20 C14 108.5(2) . .
O5 C20 O4 110.8(2) . .
O5 C20 H20 108.9 . .
O5 C20 C14 110.7(2) . .
C14 C20 H20 108.9 . .
C24 O6 H6A 109.5 . .
C14 C19 H19 119.8 . .
C14 C19 C18 120.5(3) . .
C18 C19 H19 119.8 . .
O4 C21 C23 112.3(2) . .
O4 C21 H21A 109.2 . .
O4 C21 H21B 109.2 . .
C23 C21 H21A 109.2 . .
C23 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
O5 C22 C23 112.2(2) . .
O5 C22 H22A 109.2 . .
O5 C22 H22B 109.2 . .
C23 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C16 C17 Br2 118.9(2) . .
C16 C17 C18 121.3(3) . .
C18 C17 Br2 119.8(2) . .
C19 C14 C20 122.4(2) . .
C19 C14 C15 119.0(3) . .
C15 C14 C20 118.6(2) . .
C23 C24 H24A 109.1 . .
C23 C24 H24B 109.1 . .
O6 C24 C23 112.4(2) . .
O6 C24 H24A 109.1 . .
O6 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C14 C15 H15 119.3 . .
C16 C15 C14 121.4(3) . .
C16 C15 H15 119.3 . .
C17 C16 H16 120.6 . .
C15 C16 C17 118.7(3) . .
C15 C16 H16 120.6 . .
C19 C18 H18 120.4 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.4 . .
C23 C25 H25A 108.2 . .
C23 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
C26 C25 C23 116.2(3) . .
C26 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.899(3) .
O1 C7 1.395(4) .
O1 C8 1.429(3) .
O2 C7 1.410(3) .
O2 C9 1.432(3) .
O3 H3 0.8200 .
O3 C11 1.426(3) .
C4 C3 1.380(4) .
C4 C5 1.373(4) .
C1 C7 1.506(4) .
C1 C2 1.377(4) .
C1 C6 1.386(4) .
C7 H7 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C10 1.529(4) .
C2 H2 0.9300 .
C2 C3 1.379(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C10 1.521(4) .
C3 H3A 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C10 1.537(4) .
C12 C13 1.516(5) .
C10 C9 1.526(4) .
C6 H6 0.9300 .
C6 C5 1.369(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C5 H5 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
Br2 C17 1.898(3) .
O4 C20 1.415(3) .
O4 C21 1.432(3) .
O5 C20 1.402(3) .
O5 C22 1.430(3) .
C23 C21 1.531(4) .
C23 C22 1.536(4) .
C23 C24 1.520(4) .
C23 C25 1.538(4) .
C20 H20 0.9800 .
C20 C14 1.498(4) .
O6 H6A 0.8200 .
O6 C24 1.431(3) .
C19 H19 0.9300 .
C19 C14 1.376(4) .
C19 C18 1.384(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C17 C16 1.374(4) .
C17 C18 1.376(4) .
C14 C15 1.380(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C15 H15 0.9300 .
C15 C16 1.371(4) .
C16 H16 0.9300 .
C18 H18 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.516(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 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
Br1 C4 C3 C2 179.5(2) . . . .
Br1 C4 C5 C6 -179.2(2) . . . .
O1 C8 C10 C11 68.8(3) . . . .
O1 C8 C10 C12 -168.4(2) . . . .
O1 C8 C10 C9 -50.0(3) . . . .
O3 C11 C10 C8 -176.2(2) . . . .
O3 C11 C10 C12 62.8(3) . . . .
O3 C11 C10 C9 -59.2(3) . . . .
C1 C2 C3 C4 0.0(4) . . . .
C1 C6 C5 C4 -0.7(5) . . . .
C7 O1 C8 C10 58.0(3) . . . .
C7 O2 C9 C10 -56.8(3) . . . .
C7 C1 C2 C3 -176.1(2) . . . .
C7 C1 C6 C5 176.5(3) . . . .
C8 O1 C7 O2 -63.7(3) . . . .
C8 O1 C7 C1 175.51(19) . . . .
C8 C10 C9 O2 50.0(3) . . . .
C2 C1 C7 O1 -8.8(3) . . . .
C2 C1 C7 O2 -131.0(3) . . . .
C2 C1 C6 C5 0.0(4) . . . .
C11 C10 C9 O2 -68.1(3) . . . .
C3 C4 C5 C6 1.1(5) . . . .
C12 C10 C9 O2 168.3(2) . . . .
C6 C1 C7 O1 174.7(2) . . . .
C6 C1 C7 O2 52.6(3) . . . .
C6 C1 C2 C3 0.3(4) . . . .
C9 O2 C7 O1 62.6(3) . . . .
C9 O2 C7 C1 -176.1(2) . . . .
C5 C4 C3 C2 -0.7(4) . . . .
C13 C12 C10 C8 -54.6(4) . . . .
C13 C12 C10 C11 66.2(4) . . . .
C13 C12 C10 C9 -171.5(3) . . . .
Br2 C17 C16 C15 179.1(2) . . . .
Br2 C17 C18 C19 -179.6(2) . . . .
O4 C20 C14 C19 114.1(3) . . . .
O4 C20 C14 C15 -66.8(3) . . . .
O5 C20 C14 C19 -7.7(3) . . . .
O5 C20 C14 C15 171.4(2) . . . .
C20 O4 C21 C23 57.5(3) . . . .
C20 O5 C22 C23 -57.1(3) . . . .
C20 C14 C15 C16 -178.9(2) . . . .
C19 C14 C15 C16 0.3(4) . . . .
C21 O4 C20 O5 -63.4(3) . . . .
C21 O4 C20 C14 174.9(2) . . . .
C21 C23 C22 O5 49.1(3) . . . .
C21 C23 C24 O6 60.0(3) . . . .
C21 C23 C25 C26 173.4(3) . . . .
C22 O5 C20 O4 63.3(3) . . . .
C22 O5 C20 C14 -176.25(19) . . . .
C22 C23 C21 O4 -49.5(3) . . . .
C22 C23 C24 O6 177.2(2) . . . .
C22 C23 C25 C26 56.4(3) . . . .
C14 C19 C18 C17 0.4(4) . . . .
C14 C15 C16 C17 0.5(4) . . . .
C24 C23 C21 O4 68.3(3) . . . .
C24 C23 C22 O5 -70.3(3) . . . .
C24 C23 C25 C26 -64.4(3) . . . .
C16 C17 C18 C19 0.4(4) . . . .
C18 C19 C14 C20 178.4(2) . . . .
C18 C19 C14 C15 -0.7(4) . . . .
C18 C17 C16 C15 -0.9(4) . . . .
C25 C23 C21 O4 -168.5(2) . . . .
C25 C23 C22 O5 166.6(2) . . . .
C25 C23 C24 O6 -60.8(3) . . . .
