##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2012-11-06
_journal_date_accepted     2012-11-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue     12
_journal_page_first     o3367
_journal_page_last     o3367
_journal_paper_category     QO
_journal_paper_doi     10.1107/S160053681204603X
_journal_coeditor_code     TK5169
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4
;
_publ_contact_author_email     ' parvez@ucalgary.ca '
_publ_contact_author_fax     ' (403)289-9488 '
_publ_contact_author_phone     ' (403)220-5348 '
_publ_section_title
;
3,5-Dibromo-2,2,6,6,7,7-hexamethyloctane-4-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Sorensen, Ted S.'
; Department of Chemistry
The University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada T2N 1N4
;
    'Hou, Jianjun'
; Department of Chemistry
The University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada T2N 1N4
;
    'Parvez, Masood'
; Department of Chemistry
The University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada T2N 1N4
;
data_I
_chemical_name_systematic
;
3,5-Dibromo-2,2,6,6,7,7-hexamethyloctane-4-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H26 Br2 O'
_chemical_formula_sum     'C14 H26 Br2 O'
_chemical_formula_iupac     'C14 H26 Br2 O'
_chemical_formula_weight     370.17
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     14.602(5)
_cell_length_b     9.963(2)
_cell_length_c     10.974(4)
_cell_angle_alpha     90.00
_cell_angle_beta     93.321(13)
_cell_angle_gamma     90.00
_cell_volume     1593.8(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6698
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     123(2)
_exptl_crystal_description     'Plate'
_exptl_crystal_colour     'Colourless'
_exptl_crystal_size_max     0.16
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     1.543
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     752
_exptl_absorpt_coefficient_mu     5.072
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SORTAV; Blessing, 1997)'
_exptl_absorpt_correction_T_min     0.4975
_exptl_absorpt_correction_T_max     0.8229
_exptl_special_details
;
;
_diffrn_ambient_temperature     123(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius APEXII CCD'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6698
_diffrn_reflns_av_R_equivalents     0.0224
_diffrn_reflns_av_sigmaI/netI     0.0337
_diffrn_reflns_theta_min     3.15
_diffrn_reflns_theta_max     27.47
_diffrn_reflns_theta_full     27.47
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3630
_reflns_number_gt     3044
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0392
_refine_ls_R_factor_gt     0.0291
_refine_ls_wR_factor_gt     0.0690
_refine_ls_wR_factor_ref     0.0732
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_restrained_S_all     1.063
_refine_ls_number_reflns     3630
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0402P)²+0.2790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.493
_refine_diff_density_min     -0.619
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'O' 'O' 0.0106 0.0060
                         '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'
_computing_data_collection     'COLLECT (Hooft, 1998)'
_computing_cell_refinement     'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.119984(18) 0.34952(2) 0.04616(2) 0.02780(9) Uani d . 1 1 . .
    Br Br2 0.198646(17) 0.02636(2) 0.21493(2) 0.02471(9) Uani d . 1 1 . .
    O O1 0.32951(12) 0.29847(16) 0.09933(14) 0.0265(4) Uani d . 1 1 . .
    C C1 0.07327(18) 0.6488(2) 0.1864(2) 0.0244(5) Uani d . 1 1 . .
    H H1A 0.0159 0.6851 0.2148 0.037 Uiso calc R 1 1 . .
    H H1B 0.0595 0.5852 0.1197 0.037 Uiso calc R 1 1 . .
    H H1C 0.1108 0.7223 0.1572 0.037 Uiso calc R 1 1 . .
    C C2 0.12605(16) 0.5761(2) 0.29239(18) 0.0177(4) Uani d . 1 1 . .
    C C3 0.21494(16) 0.5004(2) 0.25226(19) 0.0170(4) Uani d . 1 1 . .
    C C4 0.19353(16) 0.3561(2) 0.20209(18) 0.0171(5) Uani d . 1 1 . .
    H H4 0.1584 0.3079 0.2642 0.021 Uiso calc R 1 1 . .
    C C5 0.27965(16) 0.2724(2) 0.18064(18) 0.0175(4) Uani d . 1 1 . .
    C C6 0.29800(15) 0.1531(2) 0.26737(19) 0.0168(4) Uani d . 1 1 . .
    H H6 0.2863 0.1840 0.3518 0.020 Uiso calc R 1 1 . .
    C C7 0.39337(16) 0.0872(2) 0.27212(19) 0.0201(5) Uani d . 1 1 . .
    C C8 0.42040(19) 0.0297(2) 0.1499(2) 0.0276(6) Uani d . 1 1 . .
    H H8A 0.4825 -0.0078 0.1593 0.041 Uiso calc R 1 1 . .
    H H8B 0.4189 0.1012 0.0885 0.041 Uiso calc R 1 1 . .
    H H8C 0.3771 -0.0412 0.1236 0.041 Uiso calc R 1 1 . .
    C C9 0.15287(19) 0.6853(2) 0.3883(2) 0.0266(5) Uani d . 1 1 . .
    H H9A 0.1732 0.6423 0.4656 0.040 Uiso calc R 1 1 . .
    H H9B 0.0996 0.7424 0.4010 0.040 Uiso calc R 1 1 . .
    H H9C 0.2028 0.7402 0.3591 0.040 Uiso calc R 1 1 . .
    C C10 0.05875(18) 0.4806(2) 0.3510(2) 0.0249(5) Uani d . 1 1 . .
    H H10A 0.0916 0.4279 0.4150 0.037 Uiso calc R 1 1 . .
    H H10B 0.0314 0.4200 0.2887 0.037 Uiso calc R 1 1 . .
    H H10C 0.0102 0.5329 0.3869 0.037 Uiso calc R 1 1 . .
    C C11 0.26542(17) 0.5849(2) 0.1600(2) 0.0242(5) Uani d . 1 1 . .
    H H11A 0.3257 0.5451 0.1483 0.036 Uiso calc R 1 1 . .
    H H11B 0.2734 0.6766 0.1910 0.036 Uiso calc R 1 1 . .
    H H11C 0.2294 0.5868 0.0818 0.036 Uiso calc R 1 1 . .
    C C12 0.28176(18) 0.4758(2) 0.3644(2) 0.0227(5) Uani d . 1 1 . .
    H H12A 0.3337 0.4217 0.3401 0.034 Uiso calc R 1 1 . .
    H H12B 0.2497 0.4281 0.4274 0.034 Uiso calc R 1 1 . .
    H H12C 0.3043 0.5621 0.3969 0.034 Uiso calc R 1 1 . .
    C C13 0.46246(18) 0.1962(2) 0.3165(2) 0.0278(5) Uani d . 1 1 . .
    H H13A 0.5239 0.1569 0.3269 0.042 Uiso calc R 1 1 . .
    H H13B 0.4446 0.2324 0.3947 0.042 Uiso calc R 1 1 . .
    H H13C 0.4627 0.2686 0.2561 0.042 Uiso calc R 1 1 . .
    C C14 0.39600(19) -0.0260(2) 0.3682(2) 0.0267(5) Uani d . 1 1 . .
    H H14A 0.4584 -0.0621 0.3785 0.040 Uiso calc R 1 1 . .
    H H14B 0.3537 -0.0977 0.3409 0.040 Uiso calc R 1 1 . .
    H H14C 0.3776 0.0099 0.4463 0.040 Uiso calc R 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Br1 0.03166(17) 0.02673(14) 0.02357(13) 0.00707(10) -0.01094(10) -0.00763(9)
    Br2 0.02415(15) 0.01923(13) 0.03042(14) -0.00386(9) -0.00116(10) -0.00072(8)
    O1 0.0318(11) 0.0245(8) 0.0242(8) 0.0076(7) 0.0108(7) 0.0059(6)
    C1 0.0284(15) 0.0209(11) 0.0237(11) 0.0097(9) -0.0002(10) 0.0027(8)
    C2 0.0207(13) 0.0153(10) 0.0173(10) 0.0038(9) 0.0027(9) 0.0006(8)
    C3 0.0171(12) 0.0170(10) 0.0166(10) 0.0004(9) -0.0012(9) -0.0004(8)
    C4 0.0176(12) 0.0196(11) 0.0139(10) 0.0016(8) -0.0008(9) -0.0009(8)
    C5 0.0212(12) 0.0155(10) 0.0156(10) 0.0008(9) -0.0011(9) -0.0022(8)
    C6 0.0165(12) 0.0183(11) 0.0157(10) 0.0015(8) 0.0016(8) 0.0003(7)
    C7 0.0213(13) 0.0191(11) 0.0197(10) 0.0036(9) 0.0010(9) 0.0004(8)
    C8 0.0312(15) 0.0285(13) 0.0234(12) 0.0100(11) 0.0048(10) 0.0019(9)
    C9 0.0354(16) 0.0222(12) 0.0221(11) 0.0069(10) 0.0016(10) -0.0052(9)
    C10 0.0238(14) 0.0220(11) 0.0300(12) 0.0027(10) 0.0097(10) 0.0047(9)
    C11 0.0244(14) 0.0227(12) 0.0260(12) -0.0034(10) 0.0053(10) 0.0014(9)
    C12 0.0227(13) 0.0232(12) 0.0216(11) 0.0023(9) -0.0035(9) -0.0042(8)
    C13 0.0182(13) 0.0286(13) 0.0362(13) 0.0009(10) -0.0017(11) 0.0003(10)
    C14 0.0327(16) 0.0246(12) 0.0229(12) 0.0075(10) 0.0020(10) 0.0042(9)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br1 C4 . 1.968(2) ?
    Br2 C6 . 1.984(2) ?
    O1 C5 . 1.212(3) ?
    C1 C2 . 1.539(3) ?
    C1 H1A . 0.9800 ?
    C1 H1B . 0.9800 ?
    C1 H1C . 0.9800 ?
    C2 C10 . 1.536(3) ?
    C2 C9 . 1.548(3) ?
    C2 C3 . 1.585(3) ?
    C3 C11 . 1.537(3) ?
    C3 C12 . 1.545(3) ?
    C3 C4 . 1.565(3) ?
    C4 C5 . 1.538(3) ?
    C4 H4 . 1.0000 ?
    C5 C6 . 1.536(3) ?
    C6 C7 . 1.538(3) ?
    C6 H6 . 1.0000 ?
    C7 C8 . 1.531(3) ?
    C7 C13 . 1.542(3) ?
    C7 C14 . 1.543(3) ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
    C11 H11A . 0.9800 ?
    C11 H11B . 0.9800 ?
    C11 H11C . 0.9800 ?
    C12 H12A . 0.9800 ?
    C12 H12B . 0.9800 ?
    C12 H12C . 0.9800 ?
    C13 H13A . 0.9800 ?
    C13 H13B . 0.9800 ?
    C13 H13C . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C10 C2 C1 . . 107.7(2) ?
    C10 C2 C9 . . 107.05(18) ?
    C1 C2 C9 . . 106.23(18) ?
    C10 C2 C3 . . 112.07(17) ?
    C1 C2 C3 . . 113.33(17) ?
    C9 C2 C3 . . 110.13(19) ?
    C11 C3 C12 . . 107.85(19) ?
    C11 C3 C4 . . 111.40(17) ?
    C12 C3 C4 . . 103.79(17) ?
    C11 C3 C2 . . 110.76(18) ?
    C12 C3 C2 . . 110.09(17) ?
    C4 C3 C2 . . 112.63(18) ?
    C5 C4 C3 . . 113.79(18) ?
    C5 C4 Br1 . . 105.00(13) ?
    C3 C4 Br1 . . 115.10(14) ?
    C5 C4 H4 . . 107.5 ?
    C3 C4 H4 . . 107.5 ?
    Br1 C4 H4 . . 107.5 ?
    O1 C5 C6 . . 122.1(2) ?
    O1 C5 C4 . . 121.87(19) ?
    C6 C5 C4 . . 116.05(17) ?
    C5 C6 C7 . . 118.46(18) ?
    C5 C6 Br2 . . 102.39(14) ?
    C7 C6 Br2 . . 112.55(14) ?
    C5 C6 H6 . . 107.6 ?
    C7 C6 H6 . . 107.6 ?
    Br2 C6 H6 . . 107.6 ?
    C8 C7 C6 . . 114.14(19) ?
    C8 C7 C13 . . 110.1(2) ?
    C6 C7 C13 . . 106.53(18) ?
    C8 C7 C14 . . 109.12(18) ?
    C6 C7 C14 . . 108.79(19) ?
    C13 C7 C14 . . 108.0(2) ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C2 C9 H9A . . 109.5 ?
    C2 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C2 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C2 C10 H10A . . 109.5 ?
    C2 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C2 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C3 C11 H11A . . 109.5 ?
    C3 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C3 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    C3 C12 H12A . . 109.5 ?
    C3 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C3 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C7 C13 H13A . . 109.5 ?
    C7 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C7 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C7 C14 H14A . . 109.5 ?
    C7 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C7 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C10 C2 C3 C11 . . . . 162.2(2) ?
    C1 C2 C3 C11 . . . . 40.0(3) ?
    C9 C2 C3 C11 . . . . -78.8(2) ?
    C10 C2 C3 C12 . . . . -78.7(2) ?
    C1 C2 C3 C12 . . . . 159.22(19) ?
    C9 C2 C3 C12 . . . . 40.4(2) ?
    C10 C2 C3 C4 . . . . 36.7(2) ?
    C1 C2 C3 C4 . . . . -85.5(2) ?
    C9 C2 C3 C4 . . . . 155.70(17) ?
    C11 C3 C4 C5 . . . . 63.6(2) ?
    C12 C3 C4 C5 . . . . -52.2(2) ?
    C2 C3 C4 C5 . . . . -171.27(17) ?
    C11 C3 C4 Br1 . . . . -57.7(2) ?
    C12 C3 C4 Br1 . . . . -173.47(14) ?
    C2 C3 C4 Br1 . . . . 67.5(2) ?
    C3 C4 C5 O1 . . . . -69.9(3) ?
    Br1 C4 C5 O1 . . . . 56.8(2) ?
    C3 C4 C5 C6 . . . . 110.8(2) ?
    Br1 C4 C5 C6 . . . . -122.49(16) ?
    O1 C5 C6 C7 . . . . 15.5(3) ?
    C4 C5 C6 C7 . . . . -165.23(18) ?
    O1 C5 C6 Br2 . . . . -109.0(2) ?
    C4 C5 C6 Br2 . . . . 70.32(19) ?
    C5 C6 C7 C8 . . . . -59.8(3) ?
    Br2 C6 C7 C8 . . . . 59.5(2) ?
    C5 C6 C7 C13 . . . . 61.9(2) ?
    Br2 C6 C7 C13 . . . . -178.84(14) ?
    C5 C6 C7 C14 . . . . 178.07(18) ?
    Br2 C6 C7 C14 . . . . -62.6(2) ?
