#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222392.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_2222392
loop_
_publ_author_name
'Guo, Ailing'
'Zhu, Ruitao'
_publ_section_title
;
 2,2',7,7'-Tetrabromo-9,9'-spirobifluorene toluene hemisolvate
;
_journal_coeditor_code           LH2831
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1528
_journal_paper_doi               10.1107/S1600536809021072
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H12 Br4, 0.5C7 H8'
_chemical_formula_moiety         'C25 H12 Br4, 0.5(C7 H8)'
_chemical_formula_sum            'C28.5 H16 Br4'
_chemical_formula_weight         678.06
_chemical_name_systematic
;
2,2',7,7'-Tetrabromo-9,9'-spirobifluorene toluene hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.878(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6593(18)
_cell_length_b                   29.549(4)
_cell_length_c                   11.3753(14)
_cell_measurement_reflns_used    3526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.483
_cell_measurement_theta_min      2.254
_cell_volume                     4892.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20291
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        5.83
_exptl_absorpt_coefficient_mu    6.597
_exptl_absorpt_correction_T_max  0.4378
_exptl_absorpt_correction_T_min  0.1893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0144P)²+2.4065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                5479
_reflns_number_total             8616
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2831.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4891.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222392
_cod_database_fobs_code          2222392
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'
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_disorder_assembly
_atom_site_disorder_group
Br Br1 -0.17970(4) 0.057801(18) -0.07187(6) 0.06389(18) Uani d . 1 . .
Br Br2 0.41951(4) 0.06834(2) 0.54188(6) 0.0780(2) Uani d . 1 . .
Br Br3 0.35211(4) 0.03188(2) -0.13143(6) 0.0777(2) Uani d . 1 . .
Br Br4 -0.03438(4) 0.24517(2) 0.36220(7) 0.0814(2) Uani d . 1 . .
C C1 -0.0114(3) 0.07959(15) 0.0645(4) 0.0405(12) Uani d . 1 . .
H H1A -0.0104 0.1040 0.0130 0.049 Uiso calc R 1 . .
C C2 -0.0826(3) 0.04904(16) 0.0512(4) 0.0421(12) Uani d . 1 . .
C C3 -0.0845(3) 0.01259(16) 0.1269(5) 0.0498(14) Uani d . 1 . .
H H3A -0.1329 -0.0080 0.1159 0.060 Uiso calc R 1 . .
C C4 -0.0156(3) 0.00654(15) 0.2183(5) 0.0492(13) Uani d . 1 . .
H H4A -0.0172 -0.0179 0.2695 0.059 Uiso calc R 1 . .
C C5 0.0568(3) 0.03736(14) 0.2340(4) 0.0375(11) Uani d . 1 . .
C C6 0.0580(3) 0.07345(13) 0.1547(4) 0.0340(11) Uani d . 1 . .
C C7 0.1378(3) 0.04009(14) 0.3220(4) 0.0388(12) Uani d . 1 . .
C C8 0.1896(3) 0.07777(14) 0.2979(4) 0.0347(11) Uani d . 1 . .
C C9 0.1442(3) 0.10224(14) 0.1875(4) 0.0376(11) Uani d . 1 . .
C C10 0.1674(4) 0.01268(16) 0.4177(5) 0.0501(13) Uani d . 1 . .
H H10A 0.1320 -0.0118 0.4364 0.060 Uiso calc R 1 . .
C C11 0.2506(4) 0.02223(17) 0.4859(5) 0.0543(14) Uani d . 1 . .
H H11A 0.2711 0.0042 0.5508 0.065 Uiso calc R 1 . .
C C12 0.3024(3) 0.05870(17) 0.4562(5) 0.0489(13) Uani d . 1 . .
C C13 0.2726(3) 0.08698(16) 0.3627(4) 0.0432(12) Uani d . 1 . .
H H13A 0.3078 0.1116 0.3443 0.052 Uiso calc R 1 . .
C C14 0.2467(3) 0.06971(16) 0.0368(4) 0.0424(12) Uani d . 1 . .
H H14A 0.2388 0.0400 0.0604 0.051 Uiso calc R 1 . .
C C15 0.2998(3) 0.07970(17) -0.0519(5) 0.0478(13) Uani d . 1 . .
C C16 0.3145(3) 0.12396(19) -0.0839(5) 0.0560(15) Uani d . 1 . .
H H16A 0.3522 0.1300 -0.1423 0.067 Uiso calc R 1 . .
C C17 0.2743(3) 0.15924(18) -0.0305(5) 0.0534(14) Uani d . 1 . .
H H17A 0.2847 0.1890 -0.0518 0.064 Uiso calc R 1 . .
C C18 0.2180(3) 0.14956(15) 0.0554(4) 0.0394(12) Uani d . 1 . .
C C19 0.2059(3) 0.10493(15) 0.0895(4) 0.0350(11) Uani d . 1 . .
C C20 0.1634(3) 0.17866(15) 0.1246(4) 0.0425(12) Uani d . 1 . .
C C21 0.1203(3) 0.15220(14) 0.2018(4) 0.0367(11) Uani d . 1 . .
C C22 0.1474(4) 0.22495(17) 0.1180(5) 0.0603(15) Uani d . 1 . .
H H22A 0.1756 0.2428 0.0654 0.072 Uiso calc R 1 . .
C C23 0.0893(4) 0.24409(18) 0.1905(5) 0.0644(16) Uani d . 1 . .
H H23A 0.0789 0.2752 0.1886 0.077 Uiso calc R 1 . .
C C24 0.0467(3) 0.21714(18) 0.2652(5) 0.0534(14) Uani d . 1 . .
C C25 0.0619(3) 0.17116(16) 0.2738(5) 0.0467(13) Uani d . 1 . .
H H25A 0.0336 0.1536 0.3267 0.056 Uiso calc R 1 . .
Br Br5 0.57872(4) -0.001178(17) 0.78287(5) 0.05951(17) Uani d . 1 . .
Br Br6 0.81223(5) 0.319181(18) 0.53771(6) 0.0754(2) Uani d . 1 . .
Br Br7 1.08306(4) 0.12112(2) 0.77786(6) 0.06736(18) Uani d . 1 . .
Br Br8 0.47421(4) 0.12801(2) 0.17964(6) 0.0820(2) Uani d . 1 . .
C C26 0.6546(3) 0.07355(16) 0.6731(4) 0.0422(12) Uani d . 1 . .
H H26A 0.6720 0.0521 0.6201 0.051 Uiso calc R 1 . .
C C27 0.6064(3) 0.06097(15) 0.7653(4) 0.0413(12) Uani d . 1 . .
C C28 0.5793(3) 0.09210(18) 0.8438(4) 0.0479(13) Uani d . 1 . .
H H28A 0.5465 0.0828 0.9047 0.057 Uiso calc R 1 . .
C C29 0.6008(3) 0.13751(17) 0.8321(5) 0.0500(13) Uani d . 1 . .
H H29A 0.5828 0.1588 0.8850 0.060 Uiso calc R 1 . .
C C30 0.6496(3) 0.15086(16) 0.7401(4) 0.0388(12) Uani d . 1 . .
C C31 0.6764(3) 0.11875(15) 0.6618(4) 0.0360(11) Uani d . 1 . .
C C32 0.6816(3) 0.19535(15) 0.7053(4) 0.0366(11) Uani d . 1 . .
C C33 0.7255(3) 0.19035(14) 0.6042(4) 0.0373(11) Uani d . 1 . .
C C34 0.7297(3) 0.14035(15) 0.5697(4) 0.0381(11) Uani d . 1 . .
C C35 0.6764(3) 0.23790(17) 0.7552(5) 0.0494(13) Uani d . 1 . .
H H35A 0.6473 0.2417 0.8229 0.059 Uiso calc R 1 . .
C C36 0.7144(3) 0.27440(17) 0.7042(5) 0.0540(14) Uani d . 1 . .
H H36A 0.7109 0.3031 0.7372 0.065 Uiso calc R 1 . .
C C37 0.7578(3) 0.26854(15) 0.6040(5) 0.0471(13) Uani d . 1 . .
C C38 0.7643(3) 0.22627(15) 0.5533(4) 0.0426(12) Uani d . 1 . .
H H38A 0.7942 0.2224 0.4864 0.051 Uiso calc R 1 . .
C C39 0.8987(3) 0.12948(15) 0.6703(4) 0.0440(12) Uani d . 1 . .
H H39A 0.8871 0.1423 0.7417 0.053 Uiso calc R 1 . .
C C40 0.9858(3) 0.11444(16) 0.6533(5) 0.0487(13) Uani d . 1 . .
C C41 1.0036(3) 0.09547(17) 0.5478(5) 0.0533(14) Uani d . 1 . .
H H41A 1.0627 0.0857 0.5390 0.064 Uiso calc R 1 . .
C C42 0.9350(3) 0.09092(15) 0.4558(5) 0.0507(14) Uani d . 1 . .
H H42A 0.9472 0.0779 0.3849 0.061 Uiso calc R 1 . .
C C43 0.8474(3) 0.10582(14) 0.4691(4) 0.0391(12) Uani d . 1 . .
C C44 0.8301(3) 0.12461(14) 0.5775(4) 0.0366(11) Uani d . 1 . .
C C45 0.7629(3) 0.10718(14) 0.3877(4) 0.0413(12) Uani d . 1 . .
C C46 0.6939(3) 0.12798(14) 0.4415(4) 0.0394(12) Uani d . 1 . .
C C47 0.7454(4) 0.09201(16) 0.2721(5) 0.0526(14) Uani d . 1 . .
H H47A 0.7914 0.0782 0.2353 0.063 Uiso calc R 1 . .
C C48 0.6580(4) 0.09780(17) 0.2118(5) 0.0574(15) Uani d . 1 . .
H H48A 0.6445 0.0874 0.1344 0.069 Uiso calc R 1 . .
C C49 0.5911(3) 0.11913(17) 0.2678(5) 0.0503(13) Uani d . 1 . .
C C50 0.6072(3) 0.13394(15) 0.3832(4) 0.0435(12) Uani d . 1 . .
H H50A 0.5610 0.1475 0.4203 0.052 Uiso calc R 1 . .
C C51 0.3339(5) 0.1956(2) 0.5276(6) 0.0749(19) Uani d . 1 . .
C C52 0.4214(6) 0.2088(3) 0.5720(7) 0.106(3) Uani d . 1 . .
H H52A 0.4446 0.2012 0.6492 0.127 Uiso calc R 1 . .
C C53 0.4744(6) 0.2331(3) 0.5035(10) 0.115(3) Uani d . 1 . .
H H53A 0.5327 0.2424 0.5357 0.138 Uiso calc R 1 . .
C C54 0.4440(5) 0.2438(2) 0.3900(8) 0.095(2) Uani d . 1 . .
H H54A 0.4808 0.2602 0.3442 0.114 Uiso calc R 1 . .
C C55 0.3587(5) 0.2302(2) 0.3440(6) 0.0751(18) Uani d . 1 . .
H H55A 0.3375 0.2366 0.2654 0.090 Uiso calc R 1 . .
C C56 0.3035(4) 0.20723(18) 0.4127(6) 0.0645(16) Uani d . 1 . .
H H56A 0.2443 0.1993 0.3808 0.077 Uiso calc R 1 . .
C C57 0.2722(5) 0.1698(2) 0.5987(6) 0.115(3) Uani d . 1 . .
H H57A 0.3034 0.1643 0.6765 0.173 Uiso calc R 1 . .
H H57B 0.2562 0.1414 0.5606 0.173 Uiso calc R 1 . .
H H57C 0.2174 0.1870 0.6047 0.173 Uiso calc R 1 . .
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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.8(4) ?
C6 C1 H1A . . 120.6 ?
C2 C1 H1A . . 120.6 ?
C1 C2 C3 . . 121.0(5) ?
C1 C2 Br1 . . 119.1(4) ?
C3 C2 Br1 . . 119.9(4) ?
C4 C3 C2 . . 120.4(4) ?
C4 C3 H3A . . 119.8 ?
C2 C3 H3A . . 119.8 ?
C3 C4 C5 . . 119.5(5) ?
C3 C4 H4A . . 120.3 ?
C5 C4 H4A . . 120.3 ?
C4 C5 C6 . . 119.0(5) ?
C4 C5 C7 . . 131.9(5) ?
C6 C5 C7 . . 109.1(4) ?
C1 C6 C5 . . 121.3(4) ?
C1 C6 C9 . . 128.8(4) ?
C5 C6 C9 . . 109.9(4) ?
C10 C7 C8 . . 119.8(5) ?
C10 C7 C5 . . 131.2(4) ?
C8 C7 C5 . . 109.0(4) ?
C13 C8 C7 . . 121.4(4) ?
C13 C8 C9 . . 128.1(4) ?
C7 C8 C9 . . 110.3(4) ?
C19 C9 C8 . . 112.9(3) y
C19 C9 C21 . . 101.0(4) y
C8 C9 C21 . . 116.8(4) y
C19 C9 C6 . . 113.4(4) y
C8 C9 C6 . . 101.6(3) y
C21 C9 C6 . . 111.6(3) y
C7 C10 C11 . . 119.3(5) ?
C7 C10 H10A . . 120.3 ?
C11 C10 H10A . . 120.3 ?
C12 C11 C10 . . 119.4(5) ?
C12 C11 H11A . . 120.3 ?
C10 C11 H11A . . 120.3 ?
C13 C12 C11 . . 121.8(5) ?
C13 C12 Br2 . . 119.3(4) ?
C11 C12 Br2 . . 118.9(4) ?
C8 C13 C12 . . 118.2(4) ?
C8 C13 H13A . . 120.9 ?
C12 C13 H13A . . 120.9 ?
C19 C14 C15 . . 118.1(4) ?
C19 C14 H14A . . 120.9 ?
C15 C14 H14A . . 120.9 ?
C14 C15 C16 . . 121.0(5) ?
C14 C15 Br3 . . 119.2(4) ?
C16 C15 Br3 . . 119.8(4) ?
C17 C16 C15 . . 120.9(5) ?
C17 C16 H16A . . 119.6 ?
C15 C16 H16A . . 119.6 ?
C16 C17 C18 . . 118.6(5) ?
C16 C17 H17A . . 120.7 ?
C18 C17 H17A . . 120.7 ?
C17 C18 C19 . . 120.0(5) ?
C17 C18 C20 . . 131.9(4) ?
C19 C18 C20 . . 108.1(4) ?
C14 C19 C18 . . 121.3(4) ?
C14 C19 C9 . . 127.5(4) ?
C18 C19 C9 . . 111.2(4) ?
C21 C20 C22 . . 120.3(5) ?
C21 C20 C18 . . 109.2(4) ?
C22 C20 C18 . . 130.4(5) ?
C25 C21 C20 . . 120.8(4) ?
C25 C21 C9 . . 128.6(4) ?
C20 C21 C9 . . 110.5(4) ?
C23 C22 C20 . . 119.0(5) ?
C23 C22 H22A . . 120.5 ?
C20 C22 H22A . . 120.5 ?
C24 C23 C22 . . 119.6(5) ?
C24 C23 H23A . . 120.2 ?
C22 C23 H23A . . 120.2 ?
C23 C24 C25 . . 122.4(5) ?
C23 C24 Br4 . . 118.0(4) ?
C25 C24 Br4 . . 119.6(4) ?
C21 C25 C24 . . 117.8(5) ?
C21 C25 H25A . . 121.1 ?
C24 C25 H25A . . 121.1 ?
C31 C26 C27 . . 118.3(4) ?
C31 C26 H26A . . 120.8 ?
C27 C26 H26A . . 120.8 ?
C28 C27 C26 . . 121.8(4) ?
C28 C27 Br5 . . 119.8(4) ?
C26 C27 Br5 . . 118.4(4) ?
C27 C28 C29 . . 119.8(5) ?
C27 C28 H28A . . 120.1 ?
C29 C28 H28A . . 120.1 ?
C28 C29 C30 . . 119.3(5) ?
C28 C29 H29A . . 120.4 ?
C30 C29 H29A . . 120.4 ?
C31 C30 C29 . . 119.9(4) ?
C31 C30 C32 . . 108.3(4) ?
C29 C30 C32 . . 131.8(4) ?
C26 C31 C30 . . 120.9(4) ?
C26 C31 C34 . . 127.8(4) ?
C30 C31 C34 . . 111.3(4) ?
C35 C32 C33 . . 119.2(4) ?
C35 C32 C30 . . 131.9(4) ?
C33 C32 C30 . . 108.8(4) ?
C38 C33 C32 . . 121.7(4) ?
C38 C33 C34 . . 127.6(4) ?
C32 C33 C34 . . 110.5(4) ?
C31 C34 C33 . . 100.9(4) y
C31 C34 C46 . . 114.2(4) y
C33 C34 C46 . . 116.9(4) y
C31 C34 C44 . . 113.7(4) y
C33 C34 C44 . . 110.2(4) y
C46 C34 C44 . . 101.5(4) y
C36 C35 C32 . . 119.6(5) ?
C36 C35 H35A . . 120.2 ?
C32 C35 H35A . . 120.2 ?
C35 C36 C37 . . 120.0(4) ?
C35 C36 H36A . . 120.0 ?
C37 C36 H36A . . 120.0 ?
C36 C37 C38 . . 121.2(4) ?
C36 C37 Br6 . . 119.2(4) ?
C38 C37 Br6 . . 119.6(4) ?
C33 C38 C37 . . 118.2(4) ?
C33 C38 H38A . . 120.9 ?
C37 C38 H38A . . 120.9 ?
C44 C39 C40 . . 117.4(5) ?
C44 C39 H39A . . 121.3 ?
C40 C39 H39A . . 121.3 ?
C41 C40 C39 . . 121.7(5) ?
C41 C40 Br7 . . 119.3(4) ?
C39 C40 Br7 . . 119.0(4) ?
C42 C41 C40 . . 120.5(5) ?
C42 C41 H41A . . 119.7 ?
C40 C41 H41A . . 119.7 ?
C41 C42 C43 . . 119.5(5) ?
C41 C42 H42A . . 120.3 ?
C43 C42 H42A . . 120.3 ?
C42 C43 C44 . . 119.3(5) ?
C42 C43 C45 . . 132.0(5) ?
C44 C43 C45 . . 108.7(4) ?
C39 C44 C43 . . 121.6(4) ?
C39 C44 C34 . . 128.3(4) ?
C43 C44 C34 . . 110.0(4) ?
C47 C45 C46 . . 120.0(5) ?
C47 C45 C43 . . 130.0(5) ?
C46 C45 C43 . . 109.9(4) ?
C50 C46 C45 . . 121.7(5) ?
C50 C46 C34 . . 128.3(4) ?
C45 C46 C34 . . 109.9(4) ?
C45 C47 C48 . . 119.0(5) ?
C45 C47 H47A . . 120.5 ?
C48 C47 H47A . . 120.5 ?
C49 C48 C47 . . 119.4(5) ?
C49 C48 H48A . . 120.3 ?
C47 C48 H48A . . 120.3 ?
C50 C49 C48 . . 122.3(5) ?
C50 C49 Br8 . . 120.0(4) ?
C48 C49 Br8 . . 117.7(4) ?
C46 C50 C49 . . 117.5(5) ?
C46 C50 H50A . . 121.2 ?
C49 C50 H50A . . 121.2 ?
C56 C51 C52 . . 117.3(7) ?
C56 C51 C57 . . 119.7(7) ?
C52 C51 C57 . . 123.0(7) ?
C53 C52 C51 . . 120.5(8) ?
C53 C52 H52A . . 119.7 ?
C51 C52 H52A . . 119.7 ?
C54 C53 C52 . . 121.4(8) ?
C54 C53 H53A . . 119.3 ?
C52 C53 H53A . . 119.3 ?
C53 C54 C55 . . 118.8(8) ?
C53 C54 H54A . . 120.6 ?
C55 C54 H54A . . 120.6 ?
C54 C55 C56 . . 120.4(7) ?
C54 C55 H55A . . 119.8 ?
C56 C55 H55A . . 119.8 ?
C55 C56 C51 . . 121.4(6) ?
C55 C56 H56A . . 119.3 ?
C51 C56 H56A . . 119.3 ?
C51 C57 H57A . . 109.5 ?
C51 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C51 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
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 C2 . 1.891(5) ?
Br2 C12 . 1.891(5) ?
Br3 C15 . 1.889(5) ?
Br4 C24 . 1.905(5) ?
C1 C6 . 1.368(6) ?
C1 C2 . 1.375(6) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.382(6) ?
C3 C4 . 1.372(7) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.394(6) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.398(6) ?
C5 C7 . 1.462(6) ?
C6 C9 . 1.532(6) ?
C7 C10 . 1.385(6) ?
C7 C8 . 1.393(6) ?
C8 C13 . 1.373(6) ?
C8 C9 . 1.530(6) ?
C9 C19 . 1.519(6) ?
C9 C21 . 1.531(6) ?
C10 C11 . 1.394(7) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.383(6) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.382(6) ?
C13 H13A . 0.9300 ?
C14 C19 . 1.374(6) ?
C14 C15 . 1.378(6) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.381(6) ?
C16 C17 . 1.375(6) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.383(6) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.392(6) ?
C18 C20 . 1.466(6) ?
C20 C21 . 1.383(6) ?
C20 C22 . 1.388(6) ?
C21 C25 . 1.373(6) ?
C22 C23 . 1.376(7) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.369(7) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.378(6) ?
C25 H25A . 0.9300 ?
Br5 C27 . 1.896(4) ?
Br6 C37 . 1.894(4) ?
Br7 C40 . 1.896(5) ?
Br8 C49 . 1.898(5) ?
C26 C31 . 1.383(6) ?
C26 C27 . 1.384(6) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.374(6) ?
C28 C29 . 1.388(6) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.393(6) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.390(6) ?
C30 C32 . 1.466(6) ?
C31 C34 . 1.520(6) ?
C32 C35 . 1.385(6) ?
C32 C33 . 1.392(6) ?
C33 C38 . 1.366(6) ?
C33 C34 . 1.531(6) ?
C34 C46 . 1.534(6) ?
C34 C44 . 1.536(6) ?
C35 C36 . 1.374(6) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.381(7) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.384(6) ?
C38 H38A . 0.9300 ?
C39 C44 . 1.375(6) ?
C39 C40 . 1.388(6) ?
C39 H39A . 0.9300 ?
C40 C41 . 1.378(7) ?
C41 C42 . 1.369(7) ?
C41 H41A . 0.9300 ?
C42 C43 . 1.383(6) ?
C42 H42A . 0.9300 ?
C43 C44 . 1.402(6) ?
C43 C45 . 1.455(6) ?
C45 C47 . 1.384(7) ?
C45 C46 . 1.387(6) ?
C46 C50 . 1.373(6) ?
C47 C48 . 1.390(7) ?
C47 H47A . 0.9300 ?
C48 C49 . 1.383(7) ?
C48 H48A . 0.9300 ?
C49 C50 . 1.377(6) ?
C50 H50A . 0.9300 ?
C51 C56 . 1.374(8) ?
C51 C52 . 1.378(9) ?
C51 C57 . 1.493(8) ?
C52 C53 . 1.368(10) ?
C52 H52A . 0.9300 ?
C53 C54 . 1.353(10) ?
C53 H53A . 0.9300 ?
C54 C55 . 1.357(8) ?
C54 H54A . 0.9300 ?
C55 C56 . 1.370(8) ?
C55 H55A . 0.9300 ?
C56 H56A . 0.9300 ?
C57 H57A . 0.9600 ?
C57 H57B . 0.9600 ?
C57 H57C . 0.9600 ?
