#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203005.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_2203005
loop_
_publ_author_name
'Sarkar, Moloy'
'Samanta, Anunay'
_publ_section_title
;
 10,10'-Dibromo-9,9'-bianthryl
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1764
_journal_page_last               o1765
_journal_paper_doi               10.1107/S1600536803022566
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C28 H16 Br2'
_chemical_formula_moiety         'C28 H16 Br2'
_chemical_formula_sum            'C28 H16 Br2'
_chemical_formula_weight         512.23
_chemical_name_systematic
;
10,10'-Dibromo-9,9'-bianthryl
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 124.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   24.818(6)
_cell_length_b                   20.677(4)
_cell_length_c                   14.473(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.46
_cell_measurement_theta_min      9.36
_cell_volume                     6114(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEX (Version 6a; McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.485
_diffrn_measured_fraction_theta_max 0.485
_diffrn_measurement_device_type  'Enraf-Nonius MACH3 four-circle'
_diffrn_measurement_method       ω
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5669
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0738P)²+27.1434P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                3109
_reflns_number_total             5380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6131.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

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

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203005
_cod_database_fobs_code          2203005
loop_
_symmetry_equiv_pos_as_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_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Br3 0.00782(6) 0.37956(6) 0.88265(8) 0.0981(4) Uani d . 1 . . Br
Br2 -0.48257(5) 0.36138(5) 0.63677(9) 0.1005(4) Uani d . 1 . . Br
Br1 -0.12950(4) 0.75366(4) 1.01323(10) 0.0964(4) Uani d . 1 . . Br
C1 -0.1958(4) 0.6835(4) 1.1182(7) 0.071(2) Uani d . 1 . . C
H1 -0.1660 0.7173 1.1517 0.085 Uiso calc R 1 . . H
C2 -0.2200(4) 0.6580(4) 1.1721(7) 0.072(2) Uani d . 1 . . C
H2 -0.2068 0.6744 1.2418 0.086 Uiso calc R 1 . . H
C3 -0.2647(4) 0.6076(4) 1.1254(6) 0.064(2) Uani d . 1 . . C
H3 -0.2807 0.5902 1.1646 0.077 Uiso calc R 1 . . H
C4 -0.2854(3) 0.5831(3) 1.0232(6) 0.0492(17) Uani d . 1 . . C
H4 -0.3156 0.5496 0.9927 0.059 Uiso calc R 1 . . H
C5 -0.2609(3) 0.6087(3) 0.9626(6) 0.0421(16) Uani d . 1 . . C
C6 -0.2826(3) 0.5850(3) 0.8550(5) 0.0385(15) Uani d . 1 . . C
C7 -0.2587(3) 0.6097(3) 0.7956(6) 0.0456(17) Uani d . 1 . . C
C8 -0.2791(4) 0.5866(4) 0.6887(7) 0.0572(19) Uani d . 1 . . C
H8 -0.3106 0.5543 0.6558 0.069 Uiso calc R 1 . . H
C9 -0.2550(4) 0.6094(4) 0.6324(7) 0.067(2) Uani d . 1 . . C
H9 -0.2700 0.5936 0.5615 0.080 Uiso calc R 1 . . H
C10 -0.2060(5) 0.6579(5) 0.6835(10) 0.083(3) Uani d . 1 . . C
H10 -0.1880 0.6729 0.6461 0.099 Uiso calc R 1 . . H
C11 -0.1849(4) 0.6827(4) 0.7838(9) 0.073(3) Uani d . 1 . . C
H11 -0.1533 0.7150 0.8139 0.088 Uiso calc R 1 . . H
C12 -0.2100(3) 0.6606(3) 0.8459(7) 0.056(2) Uani d . 1 . . C
C13 -0.1906(3) 0.6851(3) 0.9515(7) 0.061(2) Uani d . 1 . . C
C14 -0.2142(3) 0.6605(3) 1.0108(6) 0.0525(19) Uani d . 1 . . C
C15 -0.4206(3) 0.6098(4) 0.7140(6) 0.0560(19) Uani d . 1 . . C
H15 -0.3906 0.6434 0.7483 0.067 Uiso calc R 1 . . H
C16 -0.4854(4) 0.6243(4) 0.6445(7) 0.070(2) Uani d . 1 . . C
H16 -0.4995 0.6671 0.6313 0.084 Uiso calc R 1 . . H
C17 -0.5308(4) 0.5731(6) 0.5932(8) 0.090(3) Uani d . 1 . . C
H17 -0.5751 0.5827 0.5451 0.108 Uiso calc R 1 . . H
C18 -0.5119(4) 0.5111(5) 0.6116(7) 0.074(2) Uani d . 1 . . C
H18 -0.5435 0.4789 0.5769 0.089 Uiso calc R 1 . . H
C19 -0.4450(3) 0.4934(4) 0.6825(6) 0.0552(19) Uani d . 1 . . C
C20 -0.4207(4) 0.4294(4) 0.7071(6) 0.058(2) Uani d . 1 . . C
C21 -0.3555(4) 0.4145(3) 0.7755(6) 0.0496(18) Uani d . 1 . . C
C22 -0.3287(5) 0.3505(3) 0.8040(7) 0.066(2) Uani d . 1 . . C
H22 -0.3576 0.3158 0.7738 0.079 Uiso calc R 1 . . H
C23 -0.2642(5) 0.3374(4) 0.8720(7) 0.067(2) Uani d . 1 . . C
H23 -0.2492 0.2949 0.8882 0.080 Uiso calc R 1 . . H
C24 -0.2203(4) 0.3896(3) 0.9176(7) 0.0595(19) Uani d . 1 . . C
H24 -0.1756 0.3815 0.9636 0.071 Uiso calc R 1 . . H
C25 -0.2417(3) 0.4513(3) 0.8961(5) 0.0462(17) Uani d . 1 . . C
H25 -0.2114 0.4848 0.9279 0.055 Uiso calc R 1 . . H
C26 -0.3093(3) 0.4665(3) 0.8265(5) 0.0399(15) Uani d . 1 . . C
C27 -0.3316(3) 0.5313(3) 0.8042(5) 0.0407(15) Uani d . 1 . . C
C28 -0.3975(3) 0.5456(3) 0.7357(5) 0.0454(16) Uani d . 1 . . C
C29 -0.0735(4) 0.2836(5) 0.9297(6) 0.073(3) Uani d . 1 . . C
H29 -0.0731 0.2831 0.8658 0.088 Uiso calc R 1 . . H
C30 -0.1123(4) 0.2407(4) 0.9369(7) 0.075(3) Uani d . 1 . . C
H30 -0.1378 0.2118 0.8785 0.090 Uiso calc R 1 . . H
C31 -0.1143(3) 0.2396(3) 1.0282(7) 0.058(2) Uani d . 1 . . C
H31 -0.1415 0.2102 1.0315 0.069 Uiso calc R 1 . . H
C32 -0.0770(3) 0.2810(3) 1.1157(6) 0.0489(17) Uani d . 1 . . C
H32 -0.0786 0.2790 1.1783 0.059 Uiso calc R 1 . . H
C33 -0.0355(3) 0.3276(3) 1.1124(5) 0.0408(15) Uani d . 1 . . C
C34 0.0023(3) 0.3712(3) 1.2011(5) 0.0429(16) Uani d . 1 . . C
C35 0.0423(3) 0.4160(3) 1.1949(6) 0.0432(16) Uani d . 1 . . C
C36 0.0818(3) 0.4605(3) 1.2833(6) 0.0509(18) Uani d . 1 . . C
H36 0.0807 0.4595 1.3464 0.061 Uiso calc R 1 . . H
C37 0.1211(3) 0.5045(4) 1.2794(7) 0.065(2) Uani d . 1 . . C
H37 0.1463 0.5331 1.3385 0.078 Uiso calc R 1 . . H
C38 0.1230(4) 0.5059(5) 1.1846(9) 0.079(3) Uani d . 1 . . C
H38 0.1502 0.5356 1.1817 0.095 Uiso calc R 1 . . H
C39 0.0868(4) 0.4658(4) 1.0980(8) 0.073(3) Uani d . 1 . . C
H39 0.0888 0.4686 1.0360 0.087 Uiso calc R 1 . . H
C40 0.0450(3) 0.4190(3) 1.0992(6) 0.0510(18) Uani d . 1 . . C
C41 0.0066(4) 0.3760(4) 1.0123(6) 0.060(2) Uani d . 1 . . C
C42 -0.0333(3) 0.3294(4) 1.0154(5) 0.0512(18) Uani d . 1 . . C
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C14 . 122.3(8) ?
C2 C1 H1 . 118.9 ?
C14 C1 H1 . 118.9 ?
C1 C2 C3 . 120.9(8) ?
C1 C2 H2 . 119.6 ?
C3 C2 H2 . 119.6 ?
C4 C3 C2 . 120.9(8) ?
C4 C3 H3 . 119.6 ?
C2 C3 H3 . 119.6 ?
C3 C4 C5 . 120.2(7) ?
C3 C4 H4 . 119.9 ?
C5 C4 H4 . 119.9 ?
C6 C5 C4 . 121.3(6) ?
C6 C5 C14 . 119.5(6) ?
C4 C5 C14 . 119.2(6) ?
C7 C6 C5 . 121.6(6) ?
C7 C6 C27 . 118.8(6) ?
C5 C6 C27 . 119.6(5) ?
C6 C7 C8 . 122.8(6) y
C6 C7 C12 . 118.8(7) ?
C8 C7 C12 . 118.4(6) ?
C9 C8 C7 . 122.8(7) ?
C9 C8 H8 . 118.6 ?
C7 C8 H8 . 118.6 ?
C8 C9 C10 . 118.5(8) ?
C8 C9 H9 . 120.7 ?
C10 C9 H9 . 120.7 ?
C11 C10 C9 . 122.0(8) ?
C11 C10 H10 . 119.0 ?
C9 C10 H10 . 119.0 ?
C10 C11 C12 . 121.3(8) ?
C10 C11 H11 . 119.3 ?
C12 C11 H11 . 119.3 ?
C13 C12 C11 . 124.3(8) ?
C13 C12 C7 . 118.8(7) ?
C11 C12 C7 . 116.9(8) ?
C14 C13 C12 . 122.5(7) ?
C14 C13 Br1 . 119.4(6) y
C12 C13 Br1 . 118.1(6) y
C13 C14 C1 . 124.6(7) ?
C13 C14 C5 . 118.8(7) ?
C1 C14 C5 . 116.5(7) ?
C16 C15 C28 . 122.3(8) ?
C16 C15 H15 . 118.9 ?
C28 C15 H15 . 118.9 ?
C15 C16 C17 . 118.6(8) ?
C15 C16 H16 . 120.7 ?
C17 C16 H16 . 120.7 ?
C18 C17 C16 . 121.9(8) ?
C18 C17 H17 . 119.0 ?
C16 C17 H17 . 119.0 ?
C17 C18 C19 . 121.7(8) ?
C17 C18 H18 . 119.2 ?
C19 C18 H18 . 119.2 ?
C20 C19 C18 . 125.5(7) ?
C20 C19 C28 . 117.4(6) ?
C18 C19 C28 . 117.1(7) ?
C21 C20 C19 . 123.5(6) ?
C21 C20 Br2 . 119.0(6) ?
C19 C20 Br2 . 117.4(6) y
C20 C21 C22 . 125.5(7) y
C20 C21 C26 . 118.3(7) ?
C22 C21 C26 . 116.1(7) ?
C23 C22 C21 . 124.1(7) ?
C23 C22 H22 . 117.9 ?
C21 C22 H22 . 117.9 ?
C22 C23 C24 . 118.1(7) ?
C22 C23 H23 . 120.9 ?
C24 C23 H23 . 120.9 ?
C25 C24 C23 . 121.3(8) ?
C25 C24 H24 . 119.3 ?
C23 C24 H24 . 119.3 ?
C24 C25 C26 . 121.8(6) ?
C24 C25 H25 . 119.1 ?
C26 C25 H25 . 119.1 ?
C27 C26 C25 . 121.6(6) ?
C27 C26 C21 . 119.8(6) ?
C25 C26 C21 . 118.5(6) ?
C28 C27 C26 . 121.2(6) ?
C28 C27 C6 . 119.7(6) y
C26 C27 C6 . 119.1(5) y
C27 C28 C15 . 121.9(6) ?
C27 C28 C19 . 119.7(6) ?
C15 C28 C19 . 118.4(6) ?
C30 C29 C42 . 123.0(8) ?
C30 C29 H29 . 118.5 ?
C42 C29 H29 . 118.5 ?
C31 C30 C29 . 120.5(8) ?
C31 C30 H30 . 119.7 ?
C29 C30 H30 . 119.7 ?
C30 C31 C32 . 121.1(8) ?
C30 C31 H31 . 119.5 ?
C32 C31 H31 . 119.5 ?
C31 C32 C33 . 120.8(7) ?
C31 C32 H32 . 119.6 ?
C33 C32 H32 . 119.6 ?
C34 C33 C32 . 121.5(6) ?
C34 C33 C42 . 120.0(6) ?
C32 C33 C42 . 118.6(6) ?
C35 C34 C33 . 119.9(6) ?
C35 C34 C34 2_557 120.2(5) ?
C33 C34 C34 2_557 119.9(6) ?
C34 C35 C36 . 121.7(6) ?
C34 C35 C40 . 121.2(6) ?
C36 C35 C40 . 117.1(6) ?
C37 C36 C35 . 122.8(7) ?
C37 C36 H36 . 118.6 ?
C35 C36 H36 . 118.6 ?
C36 C37 C38 . 118.7(8) ?
C36 C37 H37 . 120.7 ?
C38 C37 H37 . 120.7 ?
C39 C38 C37 . 121.8(8) ?
C39 C38 H38 . 119.1 ?
C37 C38 H38 . 119.1 ?
C38 C39 C40 . 121.1(8) ?
C38 C39 H39 . 119.4 ?
C40 C39 H39 . 119.4 ?
C41 C40 C39 . 123.8(7) ?
C41 C40 C35 . 117.8(7) ?
C39 C40 C35 . 118.5(7) ?
C40 C41 C42 . 123.1(7) ?
C40 C41 Br3 . 118.9(6) ?
C42 C41 Br3 . 117.9(6) ?
C41 C42 C29 . 125.9(7) ?
C41 C42 C33 . 118.0(7) ?
C29 C42 C33 . 116.0(8) ?
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
Br3 C41 . 1.895(7) y
Br3 C40 . 2.838(8) y
Br2 C20 . 1.896(7) y
Br1 C13 . 1.889(7) y
C1 C2 . 1.332(11) ?
C1 C14 . 1.431(11) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.387(11) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.358(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.423(9) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.415(9) y
C5 C14 . 1.435(9) ?
C6 C7 . 1.391(9) y
C6 C27 . 1.496(8) y
C7 C8 . 1.410(10) ?
C7 C12 . 1.448(9) ?
C8 C9 . 1.340(10) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.418(13) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.335(13) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.428(11) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.410(11) ?
C13 C14 . 1.381(11) ?
C15 C16 . 1.361(10) ?
C15 C28 . 1.408(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.411(13) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.338(13) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.417(11) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.415(11) ?
C19 C28 . 1.456(9) ?
C20 C21 . 1.369(10) ?
C21 C22 . 1.433(10) ?
C21 C26 . 1.435(8) ?
C22 C23 . 1.348(11) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.404(11) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.350(9) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.417(9) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.416(9) y
C27 C28 . 1.379(9) y
C29 C30 . 1.357(12) ?
C29 C42 . 1.423(11) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.350(11) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.365(9) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.430(9) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.406(9) ?
C33 C42 . 1.435(9) ?
C34 C35 . 1.395(9) ?
C34 C34 2_557 1.484(13) ?
C35 C36 . 1.422(9) ?
C35 C40 . 1.427(9) ?
C36 C37 . 1.359(9) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.399(12) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.336(12) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.426(11) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.386(11) ?
C41 C42 . 1.401(11) ?
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_4
_geom_torsion
C14 C1 C2 C3 . . 0.0(13)
C1 C2 C3 C4 . . -0.6(12)
C2 C3 C4 C5 . . 0.6(11)
C3 C4 C5 C6 . . -178.7(6)
C3 C4 C5 C14 . . 0.0(9)
C4 C5 C6 C7 . . -179.7(6)
C14 C5 C6 C7 . . 1.6(9)
C4 C5 C6 C27 . . -0.9(9)
C14 C5 C6 C27 . . -179.6(5)
C5 C6 C7 C8 . . 179.4(6)
C27 C6 C7 C8 . . 0.6(9)
C5 C6 C7 C12 . . 0.3(9)
C27 C6 C7 C12 . . -178.5(5)
C6 C7 C8 C9 . . -178.5(7)
C12 C7 C8 C9 . . 0.6(10)
C7 C8 C9 C10 . . 1.1(11)
C8 C9 C10 C11 . . -2.1(12)
C9 C10 C11 C12 . . 1.1(13)
C10 C11 C12 C13 . . -179.3(8)
C10 C11 C12 C7 . . 0.7(11)
C6 C7 C12 C13 . . -2.4(9)
C8 C7 C12 C13 . . 178.4(6)
C6 C7 C12 C11 . . 177.6(6)
C8 C7 C12 C11 . . -1.5(9)
C11 C12 C13 C14 . . -177.4(7)
C7 C12 C13 C14 . . 2.7(10)
C11 C12 C13 Br1 . . 2.3(9)
C7 C12 C13 Br1 . . -177.6(4)
C12 C13 C14 C1 . . 179.7(7)
Br1 C13 C14 C1 . . 0.1(10)
C12 C13 C14 C5 . . -0.7(10)
Br1 C13 C14 C5 . . 179.6(5)
C2 C1 C14 C13 . . -179.9(8)
C2 C1 C14 C5 . . 0.6(11)
C6 C5 C14 C13 . . -1.4(9)
C4 C5 C14 C13 . . 179.9(6)
C6 C5 C14 C1 . . 178.1(6)
C4 C5 C14 C1 . . -0.5(9)
C28 C15 C16 C17 . . 0.2(11)
C15 C16 C17 C18 . . 0.6(13)
C16 C17 C18 C19 . . -1.0(14)
C17 C18 C19 C20 . . 179.7(8)
C17 C18 C19 C28 . . 0.6(11)
C18 C19 C20 C21 . . 179.4(7)
C28 C19 C20 C21 . . -1.5(10)
C18 C19 C20 Br2 . . 1.5(10)
C28 C19 C20 Br2 . . -179.4(5)
C19 C20 C21 C22 . . 179.1(7)
Br2 C20 C21 C22 . . -3.0(10)
C19 C20 C21 C26 . . 1.0(10)
Br2 C20 C21 C26 . . 178.9(5)
C20 C21 C22 C23 . . -179.8(8)
C26 C21 C22 C23 . . -1.7(11)
C21 C22 C23 C24 . . -0.2(12)
C22 C23 C24 C25 . . 1.2(12)
C23 C24 C25 C26 . . -0.2(11)
C24 C25 C26 C27 . . 180.0(6)
C24 C25 C26 C21 . . -1.7(10)
C20 C21 C26 C27 . . -0.9(9)
C22 C21 C26 C27 . . -179.1(6)
C20 C21 C26 C25 . . -179.2(6)
C22 C21 C26 C25 . . 2.5(9)
C25 C26 C27 C28 . . 179.6(6)
C21 C26 C27 C28 . . 1.3(9)
C25 C26 C27 C6 . . 0.3(9)
C21 C26 C27 C6 . . -178.0(6)
C7 C6 C27 C28 . . -89.0(7)
C5 C6 C27 C28 . . 92.2(7)
C7 C6 C27 C26 . . 90.3(7)
C5 C6 C27 C26 . . -88.5(7)
C26 C27 C28 C15 . . 179.0(6)
C6 C27 C28 C15 . . -1.7(10)
C26 C27 C28 C19 . . -1.9(9)
C6 C27 C28 C19 . . 177.5(6)
C16 C15 C28 C27 . . 178.5(7)
C16 C15 C28 C19 . . -0.6(10)
C20 C19 C28 C27 . . 1.9(9)
C18 C19 C28 C27 . . -178.9(6)
C20 C19 C28 C15 . . -178.9(6)
C18 C19 C28 C15 . . 0.2(9)
C42 C29 C30 C31 . . -0.2(12)
C29 C30 C31 C32 . . -0.6(12)
C30 C31 C32 C33 . . 1.0(10)
C31 C32 C33 C34 . . 178.9(6)
C31 C32 C33 C42 . . -0.7(9)
C32 C33 C34 C35 . . -180.0(5)
C42 C33 C34 C35 . . -0.4(9)
C32 C33 C34 C34 . 2_557 -2.4(9)
C42 C33 C34 C34 . 2_557 177.2(6)
C33 C34 C35 C36 . . -179.3(6)
C34 C34 C35 C36 2_557 . 3.0(9)
C33 C34 C35 C40 . . 0.8(9)
C34 C34 C35 C40 2_557 . -176.9(6)
C34 C35 C36 C37 . . 179.9(6)
C40 C35 C36 C37 . . -0.2(10)
C35 C36 C37 C38 . . -0.2(11)
C36 C37 C38 C39 . . 0.7(12)
C37 C38 C39 C40 . . -0.9(13)
C38 C39 C40 C41 . . -179.7(7)
C38 C39 C40 C35 . . 0.5(11)
C34 C35 C40 C41 . . 0.1(9)
C36 C35 C40 C41 . . -179.8(6)
C34 C35 C40 C39 . . 180.0(6)
C36 C35 C40 C39 . . 0.1(9)
C39 C40 C41 C42 . . 178.8(6)
C35 C40 C41 C42 . . -1.4(10)
C39 C40 C41 Br3 . . -0.9(9)
C35 C40 C41 Br3 . . 178.9(4)
C40 C41 C42 C29 . . -179.5(7)
Br3 C41 C42 C29 . . 0.2(9)
C40 C41 C42 C33 . . 1.7(9)
Br3 C41 C42 C33 . . -178.6(4)
C30 C29 C42 C41 . . -178.3(7)
C30 C29 C42 C33 . . 0.5(10)
C34 C33 C42 C41 . . -0.8(9)
C32 C33 C42 C41 . . 178.8(6)
C34 C33 C42 C29 . . -179.7(6)
C32 C33 C42 C29 . . -0.1(8)
