#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2224954.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224954
loop_
_publ_author_name
'H\"ubner, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
'Bolte, Michael'
_publ_section_title
;
 9-Bromo-9-borafluorene
;
_journal_coeditor_code           FK2010
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o444
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H8 B Br'
_chemical_formula_moiety         'C12 H8 B Br'
_chemical_formula_sum            'C12 H8 B Br'
_chemical_formula_weight         242.90
_chemical_name_systematic
;
9-Bromo-9-borafluorene
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   34.939(3)
_cell_length_b                   85.482(4)
_cell_length_c                   3.9672(2)
_cell_measurement_reflns_used    9350
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.4
_cell_volume                     11848.7(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II two-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       90
_diffrn_reflns_limit_k_min       -100
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            20875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.5088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.614
_refine_ls_abs_structure_details 'Flack (1983), 2183 Friedel pairs'
_refine_ls_abs_structure_Flack   0.320(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                3565
_reflns_number_total             5204
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fk2010.cif
_[local]_cod_data_source_block   I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Br Br1 0.57091(3) 0.512885(9) 0.9579(2) 0.0389(2) Uani d . 1
B B1 0.5914(3) 0.49518(11) 0.727(2) 0.032(2) Uani d . 1
C C1 0.5689(2) 0.48119(9) 0.5713(18) 0.0265(18) Uani d . 1
C C2 0.5971(2) 0.47105(9) 0.434(2) 0.0265(17) Uani d . 1
C C3 0.5857(2) 0.45687(10) 0.277(2) 0.033(2) Uani d . 1
H H3 0.6042 0.4499 0.1877 0.039 Uiso calc R 1
C C4 0.5470(2) 0.45348(10) 0.258(2) 0.036(2) Uani d . 1
H H4 0.5389 0.4440 0.1535 0.043 Uiso calc R 1
C C5 0.5196(2) 0.46368(10) 0.390(2) 0.039(2) Uani d . 1
H H5 0.4933 0.4611 0.3714 0.047 Uiso calc R 1
C C6 0.5304(2) 0.47751(9) 0.546(2) 0.034(2) Uani d . 1
H H6 0.5115 0.4844 0.6357 0.041 Uiso calc R 1
C C11 0.6343(2) 0.49174(9) 0.656(2) 0.0298(18) Uani d . 1
C C12 0.6363(2) 0.47732(8) 0.486(2) 0.0286(18) Uani d . 1
C C13 0.6714(2) 0.47142(10) 0.378(2) 0.035(2) Uani d . 1
H H13 0.6727 0.4618 0.2579 0.042 Uiso calc R 1
C C14 0.7045(2) 0.47980(10) 0.449(2) 0.036(2) Uani d . 1
H H14 0.7286 0.4758 0.3772 0.044 Uiso calc R 1
C C15 0.7029(3) 0.49375(11) 0.621(2) 0.043(2) Uani d . 1
H H15 0.7260 0.4993 0.6677 0.052 Uiso calc R 1
C C16 0.6681(2) 0.49993(10) 0.729(2) 0.036(2) Uani d . 1
H H16 0.6672 0.5095 0.8495 0.044 Uiso calc R 1
Br Br1A 0.69438(3) 0.598421(10) 1.03380(19) 0.0392(2) Uani d . 1
B B1A 0.6694(3) 0.58003(12) 0.884(2) 0.031(2) Uani d . 1
C C1A 0.6268(2) 0.57608(9) 0.914(2) 0.0327(19) Uani d . 1
C C2A 0.6208(2) 0.56131(9) 0.758(2) 0.0249(17) Uani d . 1
C C3A 0.5844(2) 0.55494(9) 0.739(2) 0.033(2) Uani d . 1
H H3A 0.5804 0.5452 0.6286 0.040 Uiso calc R 1
C C4A 0.5537(2) 0.56287(10) 0.882(2) 0.038(2) Uani d . 1
H H4A 0.5287 0.5585 0.8700 0.046 Uiso calc R 1
C C5A 0.5592(2) 0.57729(10) 1.045(2) 0.038(2) Uani d . 1
H H5A 0.5382 0.5825 1.1473 0.046 Uiso calc R 1
C C6A 0.5955(2) 0.58378(10) 1.055(2) 0.034(2) Uani d . 1
H H6A 0.5991 0.5937 1.1591 0.040 Uiso calc R 1
C C11A 0.6880(2) 0.56560(8) 0.705(2) 0.0293(18) Uani d . 1
C C12A 0.6578(2) 0.55499(9) 0.631(2) 0.0257(19) Uani d . 1
C C13A 0.6650(2) 0.54106(9) 0.464(2) 0.0334(19) Uani d . 1
H H13A 0.6447 0.5341 0.4107 0.040 Uiso calc R 1
C C14A 0.7021(3) 0.53746(10) 0.375(2) 0.035(2) Uani d . 1
H H14A 0.7073 0.5277 0.2690 0.041 Uiso calc R 1
C C15A 0.7320(2) 0.54767(9) 0.438(3) 0.038(2) Uani d . 1
H H15A 0.7572 0.5451 0.3690 0.045 Uiso calc R 1
C C16A 0.7247(2) 0.56172(10) 0.603(2) 0.036(2) Uani d . 1
H H16A 0.7452 0.5687 0.6472 0.043 Uiso calc R 1
Br Br1B 0.57408(3) 0.680334(9) -0.0716(3) 0.0384(2) Uani d . 1
B B1B 0.5983(3) 0.66204(11) 0.112(2) 0.030(2) Uani d . 1
C C1B 0.6416(2) 0.65923(9) 0.1237(19) 0.027(2) Uani d . 1
C C2B 0.6472(2) 0.64463(9) 0.291(2) 0.0259(18) Uani d . 1
C C3B 0.6835(2) 0.63877(11) 0.351(2) 0.033(2) Uani d . 1
H H3B 0.6869 0.6292 0.4701 0.040 Uiso calc R 1
C C4B 0.7149(2) 0.64705(11) 0.235(2) 0.038(2) Uani d . 1
H H4B 0.7399 0.6430 0.2698 0.046 Uiso calc R 1
C C5B 0.7102(2) 0.66116(10) 0.068(2) 0.034(2) Uani d . 1
H H5B 0.7320 0.6667 -0.0107 0.041 Uiso calc R 1
C C6B 0.6739(2) 0.66719(9) 0.014(2) 0.035(2) Uani d . 1
H H6B 0.6711 0.6769 -0.0992 0.042 Uiso calc R 1
C C11B 0.5793(2) 0.64763(9) 0.276(2) 0.0284(18) Uani d . 1
C C12B 0.6090(2) 0.63775(9) 0.3814(19) 0.0258(19) Uani d . 1
C C13B 0.6010(2) 0.62372(9) 0.542(2) 0.0292(18) Uani d . 1
H H13B 0.6212 0.6171 0.6162 0.035 Uiso calc R 1
C C14B 0.5630(2) 0.61940(10) 0.593(2) 0.032(2) Uani d . 1
H H14B 0.5572 0.6097 0.6970 0.039 Uiso calc R 1
C C15B 0.5334(2) 0.62921(9) 0.493(2) 0.0304(19) Uani d . 1
H H15B 0.5076 0.6262 0.5320 0.036 Uiso calc R 1
C C16B 0.5409(2) 0.64345(10) 0.336(2) 0.033(2) Uani d . 1
H H16B 0.5206 0.6502 0.2718 0.040 Uiso calc R 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 0.0557(5) 0.0268(4) 0.0342(5) 0.0070(4) 0.0007(5) -0.0021(5)
B1 0.048(6) 0.031(5) 0.017(5) -0.004(4) -0.004(4) 0.007(4)
C1 0.030(4) 0.022(4) 0.028(4) 0.000(3) -0.001(4) 0.002(3)
C2 0.034(4) 0.021(4) 0.025(4) -0.003(3) -0.002(4) 0.002(4)
C3 0.039(5) 0.029(4) 0.031(5) 0.007(4) -0.004(4) 0.004(4)
C4 0.043(5) 0.026(4) 0.039(6) -0.001(4) -0.008(5) 0.001(4)
C5 0.029(4) 0.038(5) 0.049(6) -0.003(4) -0.006(4) 0.010(5)
C6 0.041(5) 0.028(4) 0.033(5) 0.002(4) 0.006(4) 0.007(4)
C11 0.042(5) 0.027(4) 0.020(4) 0.004(3) 0.000(4) 0.010(4)
C12 0.042(5) 0.020(4) 0.023(5) 0.004(3) -0.002(4) 0.006(4)
C13 0.041(5) 0.024(4) 0.039(6) 0.003(4) 0.005(4) 0.016(4)
C14 0.029(5) 0.046(5) 0.034(5) 0.003(4) 0.004(4) 0.009(5)
C15 0.045(6) 0.045(6) 0.039(6) -0.012(4) -0.012(4) 0.017(5)
C16 0.038(5) 0.035(4) 0.037(5) -0.004(3) -0.005(5) -0.001(5)
Br1A 0.0505(5) 0.0286(4) 0.0386(5) -0.0069(4) -0.0025(4) -0.0062(4)
B1A 0.043(6) 0.039(5) 0.012(5) 0.004(4) -0.004(4) 0.004(4)
C1A 0.040(5) 0.023(4) 0.036(5) 0.001(3) -0.003(4) 0.010(4)
C2A 0.026(4) 0.032(4) 0.017(4) -0.002(3) -0.003(3) 0.007(4)
C3A 0.039(5) 0.025(4) 0.034(5) 0.003(3) -0.015(4) 0.006(4)
C4A 0.031(4) 0.041(5) 0.042(6) -0.002(4) 0.007(4) 0.008(4)
C5A 0.040(5) 0.043(5) 0.032(5) 0.012(4) 0.007(4) 0.009(4)
C6A 0.039(5) 0.032(4) 0.029(5) 0.010(4) -0.003(4) 0.004(4)
C11A 0.032(4) 0.022(4) 0.034(4) 0.001(3) -0.003(4) -0.002(4)
C12A 0.029(4) 0.020(4) 0.028(5) 0.003(3) -0.005(4) 0.003(3)
C13A 0.044(5) 0.023(4) 0.033(5) 0.001(4) -0.002(4) -0.002(4)
C14A 0.050(5) 0.027(4) 0.027(5) 0.002(4) 0.003(4) -0.003(4)
C15A 0.044(5) 0.028(4) 0.040(5) 0.015(4) 0.002(5) -0.001(5)
C16A 0.035(5) 0.031(5) 0.043(6) -0.008(4) -0.001(4) 0.002(4)
Br1B 0.0501(5) 0.0283(4) 0.0369(5) 0.0083(4) 0.0004(4) 0.0072(5)
B1B 0.031(5) 0.034(5) 0.026(6) 0.002(4) -0.003(4) 0.000(4)
C1B 0.031(4) 0.029(4) 0.023(5) -0.004(3) -0.004(3) 0.003(3)
C2B 0.036(4) 0.023(4) 0.018(4) 0.005(3) -0.002(4) 0.000(4)
C3B 0.033(5) 0.033(5) 0.033(5) 0.004(4) 0.000(4) -0.001(4)
C4B 0.024(4) 0.059(6) 0.032(5) 0.003(4) -0.003(4) -0.013(5)
C5B 0.032(5) 0.040(5) 0.030(5) -0.007(4) 0.000(4) -0.008(4)
C6B 0.043(5) 0.027(4) 0.035(5) -0.004(4) 0.005(5) -0.011(4)
C11B 0.029(4) 0.034(4) 0.022(4) 0.001(3) -0.003(4) 0.000(4)
C12B 0.031(4) 0.023(4) 0.024(5) 0.001(3) 0.000(4) -0.005(4)
C13B 0.035(5) 0.020(4) 0.033(5) 0.006(3) -0.005(4) 0.000(4)
C14B 0.046(5) 0.023(4) 0.028(5) -0.002(4) 0.004(4) 0.001(3)
C15B 0.030(4) 0.027(4) 0.034(5) -0.012(4) 0.002(4) -0.005(4)
C16B 0.040(5) 0.030(4) 0.029(5) 0.004(4) -0.002(4) -0.002(4)
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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C11 B1 C1 105.7(7)
C11 B1 Br1 126.7(6)
C1 B1 Br1 127.6(6)
C6 C1 C2 120.5(7)
C6 C1 B1 133.8(7)
C2 C1 B1 105.7(7)
C3 C2 C1 119.5(7)
C3 C2 C12 129.0(7)
C1 C2 C12 111.5(7)
C4 C3 C2 118.5(7)
C4 C3 H3 120.7
C2 C3 H3 120.7
C3 C4 C5 121.1(8)
C3 C4 H4 119.4
C5 C4 H4 119.4
C6 C5 C4 121.1(8)
C6 C5 H5 119.5
C4 C5 H5 119.5
C1 C6 C5 119.2(8)
C1 C6 H6 120.4
C5 C6 H6 120.4
C16 C11 C12 119.7(7)
C16 C11 B1 132.9(8)
C12 C11 B1 107.4(7)
C13 C12 C11 120.4(7)
C13 C12 C2 129.7(7)
C11 C12 C2 109.8(7)
C14 C13 C12 119.0(8)
C14 C13 H13 120.5
C12 C13 H13 120.5
C15 C14 C13 121.0(8)
C15 C14 H14 119.5
C13 C14 H14 119.5
C14 C15 C16 121.0(8)
C14 C15 H15 119.5
C16 C15 H15 119.5
C15 C16 C11 118.9(8)
C15 C16 H16 120.5
C11 C16 H16 120.5
C1A B1A C11A 105.3(7)
C1A B1A Br1A 127.3(6)
C11A B1A Br1A 127.4(6)
C6A C1A C2A 118.6(7)
C6A C1A B1A 133.7(8)
C2A C1A B1A 107.7(7)
C3A C2A C1A 120.5(7)
C3A C2A C12A 129.4(7)
C1A C2A C12A 110.1(6)
C2A C3A C4A 119.6(8)
C2A C3A H3A 120.2
C4A C3A H3A 120.2
C3A C4A C5A 120.8(8)
C3A C4A H4A 119.6
C5A C4A H4A 119.6
C6A C5A C4A 119.2(8)
C6A C5A H5A 120.4
C4A C5A H5A 120.4
C5A C6A C1A 121.3(8)
C5A C6A H6A 119.4
C1A C6A H6A 119.4
C16A C11A C12A 118.4(7)
C16A C11A B1A 134.8(7)
C12A C11A B1A 106.8(7)
C13A C12A C11A 120.7(7)
C13A C12A C2A 129.2(7)
C11A C12A C2A 110.1(7)
C14A C13A C12A 119.0(8)
C14A C13A H13A 120.5
C12A C13A H13A 120.5
C13A C14A C15A 121.6(8)
C13A C14A H14A 119.2
C15A C14A H14A 119.2
C14A C15A C16A 119.4(8)
C14A C15A H15A 120.3
C16A C15A H15A 120.3
C11A C16A C15A 120.8(8)
C11A C16A H16A 119.6
C15A C16A H16A 119.6
C1B B1B C11B 106.6(7)
C1B B1B Br1B 125.0(6)
C11B B1B Br1B 128.3(6)
C6B C1B C2B 117.5(8)
C6B C1B B1B 135.7(8)
C2B C1B B1B 106.7(7)
C3B C2B C1B 121.5(8)
C3B C2B C12B 129.2(7)
C1B C2B C12B 109.2(7)
C4B C3B C2B 118.9(8)
C4B C3B H3B 120.6
C2B C3B H3B 120.6
C3B C4B C5B 120.7(8)
C3B C4B H4B 119.6
C5B C4B H4B 119.6
C4B C5B C6B 120.4(8)
C4B C5B H5B 119.8
C6B C5B H5B 119.8
C5B C6B C1B 120.9(8)
C5B C6B H6B 119.5
C1B C6B H6B 119.5
C12B C11B C16B 120.0(7)
C12B C11B B1B 106.8(6)
C16B C11B B1B 133.2(7)
C13B C12B C11B 120.7(7)
C13B C12B C2B 128.7(7)
C11B C12B C2B 110.6(7)
C12B C13B C14B 119.1(7)
C12B C13B H13B 120.4
C14B C13B H13B 120.4
C15B C14B C13B 120.5(7)
C15B C14B H14B 119.8
C13B C14B H14B 119.8
C14B C15B C16B 121.1(7)
C14B C15B H15B 119.5
C16B C15B H15B 119.5
C15B C16B C11B 118.6(7)
C15B C16B H16B 120.7
C11B C16B H16B 120.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 B1 1.909(10)
B1 C11 1.554(12)
B1 C1 1.557(12)
C1 C6 1.386(10)
C1 C2 1.422(11)
C2 C3 1.420(11)
C2 C12 1.482(10)
C3 C4 1.387(11)
C3 H3 0.9500
C4 C5 1.394(12)
C4 H4 0.9500
C5 C6 1.387(12)
C5 H5 0.9500
C6 H6 0.9500
C11 C16 1.402(11)
C11 C12 1.408(11)
C12 C13 1.396(11)
C13 C14 1.388(12)
C13 H13 0.9500
C14 C15 1.376(13)
C14 H14 0.9500
C15 C16 1.395(13)
C15 H15 0.9500
C16 H16 0.9500
Br1A B1A 1.892(10)
B1A C1A 1.533(13)
B1A C11A 1.565(12)
C1A C6A 1.392(11)
C1A C2A 1.421(11)
C2A C3A 1.387(10)
C2A C12A 1.488(11)
C3A C4A 1.390(12)
C3A H3A 0.9500
C4A C5A 1.404(13)
C4A H4A 0.9500
C5A C6A 1.386(12)
C5A H5A 0.9500
C6A H6A 0.9500
C11A C16A 1.384(11)
C11A C12A 1.421(10)
C12A C13A 1.387(11)
C13A C14A 1.377(12)
C13A H13A 0.9500
C14A C15A 1.382(12)
C14A H14A 0.9500
C15A C16A 1.392(12)
C15A H15A 0.9500
C16A H16A 0.9500
Br1B B1B 1.920(10)
B1B C1B 1.534(12)
B1B C11B 1.543(12)
C1B C6B 1.387(11)
C1B C2B 1.428(11)
C2B C3B 1.384(11)
C2B C12B 1.504(11)
C3B C4B 1.383(12)
C3B H3B 0.9500
C4B C5B 1.386(12)
C4B H4B 0.9500
C5B C6B 1.385(12)
C5B H5B 0.9500
C6B H6B 0.9500
C11B C12B 1.402(10)
C11B C16B 1.408(11)
C12B C13B 1.386(11)
C13B C14B 1.396(11)
C13B H13B 0.9500
C14B C15B 1.389(11)
C14B H14B 0.9500
C15B C16B 1.391(11)
C15B H15B 0.9500
C16B H16B 0.9500
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
C11 B1 C1 C6 -178.9(8)
Br1 B1 C1 C6 1.4(14)
C11 B1 C1 C2 0.7(8)
Br1 B1 C1 C2 -179.0(6)
C6 C1 C2 C3 -1.4(12)
B1 C1 C2 C3 178.9(8)
C6 C1 C2 C12 179.4(7)
B1 C1 C2 C12 -0.3(9)
C1 C2 C3 C4 1.1(12)
C12 C2 C3 C4 -179.9(8)
C2 C3 C4 C5 -0.1(13)
C3 C4 C5 C6 -0.5(14)
C2 C1 C6 C5 0.8(12)
B1 C1 C6 C5 -179.6(8)
C4 C5 C6 C1 0.2(13)
C1 B1 C11 C16 179.1(9)
Br1 B1 C11 C16 -1.2(14)
C1 B1 C11 C12 -0.9(9)
Br1 B1 C11 C12 178.8(7)
C16 C11 C12 C13 -2.3(13)
B1 C11 C12 C13 177.6(7)
C16 C11 C12 C2 -179.2(7)
B1 C11 C12 C2 0.8(9)
C3 C2 C12 C13 4.1(14)
C1 C2 C12 C13 -176.8(8)
C3 C2 C12 C11 -179.4(9)
C1 C2 C12 C11 -0.3(10)
C11 C12 C13 C14 1.6(12)
C2 C12 C13 C14 177.8(8)
C12 C13 C14 C15 -0.3(13)
C13 C14 C15 C16 -0.2(14)
C14 C15 C16 C11 -0.5(13)
C12 C11 C16 C15 1.8(13)
B1 C11 C16 C15 -178.2(8)
C11A B1A C1A C6A 178.2(9)
Br1A B1A C1A C6A -1.7(14)
C11A B1A C1A C2A -2.0(9)
Br1A B1A C1A C2A 178.1(6)
C6A C1A C2A C3A 1.7(12)
B1A C1A C2A C3A -178.2(7)
C6A C1A C2A C12A -178.9(7)
B1A C1A C2A C12A 1.2(9)
C1A C2A C3A C4A -1.9(12)
C12A C2A C3A C4A 178.9(8)
C2A C3A C4A C5A 0.3(13)
C3A C4A C5A C6A 1.6(13)
C4A C5A C6A C1A -1.8(13)
C2A C1A C6A C5A 0.2(12)
B1A C1A C6A C5A 180.0(9)
C1A B1A C11A C16A 179.9(9)
Br1A B1A C11A C16A -0.2(15)
C1A B1A C11A C12A 2.1(9)
Br1A B1A C11A C12A -178.0(6)
C16A C11A C12A C13A 0.4(12)
B1A C11A C12A C13A 178.6(8)
C16A C11A C12A C2A -179.7(8)
B1A C11A C12A C2A -1.4(9)
C3A C2A C12A C13A -0.6(14)
C1A C2A C12A C13A -179.9(8)
C3A C2A C12A C11A 179.5(8)
C1A C2A C12A C11A 0.2(9)
C11A C12A C13A C14A 1.4(13)
C2A C12A C13A C14A -178.6(8)
C12A C13A C14A C15A -2.5(13)
C13A C14A C15A C16A 2.0(13)
C12A C11A C16A C15A -1.0(13)
B1A C11A C16A C15A -178.6(9)
C14A C15A C16A C11A -0.1(14)
C11B B1B C1B C6B 177.9(9)
Br1B B1B C1B C6B -2.7(14)
C11B B1B C1B C2B -1.7(9)
Br1B B1B C1B C2B 177.6(6)
C6B C1B C2B C3B 1.8(11)
B1B C1B C2B C3B -178.5(8)
C6B C1B C2B C12B -178.6(7)
B1B C1B C2B C12B 1.1(8)
C1B C2B C3B C4B -2.3(12)
C12B C2B C3B C4B 178.1(8)
C2B C3B C4B C5B 1.5(12)
C3B C4B C5B C6B -0.1(13)
C4B C5B C6B C1B -0.5(12)
C2B C1B C6B C5B -0.3(11)
B1B C1B C6B C5B -180.0(9)
C1B B1B C11B C12B 1.7(9)
Br1B B1B C11B C12B -177.6(6)
C1B B1B C11B C16B -179.9(9)
Br1B B1B C11B C16B 0.8(14)
C16B C11B C12B C13B 0.9(12)
B1B C11B C12B C13B 179.6(7)
C16B C11B C12B C2B -179.7(7)
B1B C11B C12B C2B -1.0(9)
C3B C2B C12B C13B -1.2(14)
C1B C2B C12B C13B 179.2(8)
C3B C2B C12B C11B 179.6(8)
C1B C2B C12B C11B -0.1(9)
C11B C12B C13B C14B 0.9(12)
C2B C12B C13B C14B -178.3(8)
C12B C13B C14B C15B -1.8(12)
C13B C14B C15B C16B 0.8(12)
C14B C15B C16B C11B 1.1(12)
C12B C11B C16B C15B -1.9(12)
B1B C11B C16B C15B 179.8(9)