#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006279.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_2006279
loop_
_publ_author_name
'Mathur, R. S.'
'Drovetskaya, T.'
'Reed, C. A.'
_publ_section_title
;
 Bis(\h^6^-toluene)thallium(I)
 7,8,9,10,11,12-Hexabromo-<i>closo</i>-1-carbadodecaborate: a
 Halocarborane-Bridged Dimer with Heavy Metal--Arene Interactions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              881
_journal_page_last               883
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Tl (C7 H8)2](C B11 H6 Br6)'
_chemical_formula_moiety         'C H6 B11 Br6 Tl, 2(C7H8)'
_chemical_formula_sum            'C15 H22 B11 Br6 Tl'
_chemical_formula_weight         1005.07
_chemical_name_systematic
;Bis(\h^6^--toluene)thallium(I)7,8,9,10,11,12-hexabromo-closo-1-carbaun-
decaborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.186(2)
_cell_length_b                   22.603(6)
_cell_length_c                   13.685(3)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      19.658
_cell_measurement_theta_min      3.586
_cell_volume                     2783.4(11)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4'
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4480
_diffrn_reflns_theta_max         21.25
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        18.65
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1991)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.843
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      0.887
_refine_ls_restrained_S_obs      0.993
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0923
_refine_ls_wR_factor_obs         0.0820
_reflns_number_observed          1951
_reflns_number_total             3089
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    bm1128.cif
_[local]_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Tl1 0.0199(4) 0.0238(3) 0.0212(3) -0.0033(4) 0.0056(3) 0.0020(3)
Br7 0.0173(9) 0.0124(7) 0.0163(7) 0.0030(8) 0.0013(7) 0.0003(6)
Br8 0.0093(9) 0.0233(8) 0.0332(9) -0.0004(9) 0.0015(8) 0.0034(8)
Br9 0.0209(10) 0.0143(7) 0.0240(8) -0.0052(8) -0.0021(8) -0.0033(7)
Br10 0.0238(10) 0.0264(8) 0.0270(9) 0.0006(9) 0.0130(8) -0.0072(8)
Br11 0.0179(9) 0.0196(8) 0.0292(9) -0.0080(9) 0.0077(8) 0.0021(7)
Br12 0.0245(10) 0.0173(7) 0.0111(8) -0.0033(9) -0.0043(7) 0.0001(6)
C1 0.008(6) 0.006(5) 0.021(4) 0.000(5) 0.005(4) -0.003(3)
C2 0.049(9) 0.032(5) 0.048(8) 0.004(6) 0.037(7) 0.005(6)
C3 0.033(5) 0.027(4) 0.024(5) 0.004(4) 0.014(4) 0.002(4)
C4 0.024(4) 0.035(5) 0.017(6) 0.004(4) 0.008(3) 0.010(5)
C5 0.031(5) 0.031(5) 0.025(6) -0.005(5) 0.016(4) -0.004(5)
C6 0.041(6) 0.025(4) 0.028(6) 0.008(4) 0.021(5) 0.008(4)
C7 0.032(4) 0.040(4) 0.023(3) 0.008(4) 0.006(3) 0.012(4)
C8 0.032(5) 0.036(5) 0.019(4) -0.006(5) 0.007(3) 0.002(4)
C9 0.025(8) 0.025(5) 0.066(10) -0.001(6) 0.023(9) 0.003(5)
C10 0.025(7) 0.028(5) 0.028(6) 0.011(8) 0.010(8) 0.005(4)
C11 0.012(4) 0.024(4) 0.020(3) -0.006(4) -0.002(3) -0.004(3)
C12 0.012(4) 0.026(5) 0.028(4) -0.004(4) 0.000(3) 0.004(5)
C13 0.014(4) 0.023(5) 0.038(5) -0.005(4) 0.000(3) -0.009(4)
C14 0.018(3) 0.041(5) 0.024(4) 0.005(4) -0.003(3) -0.012(4)
C15 0.019(5) 0.035(4) 0.023(4) 0.002(5) 0.006(4) 0.003(4)
B2 0.013(6) 0.010(4) 0.011(4) -0.002(4) -0.002(4) -0.002(3)
B3 0.014(5) 0.007(5) 0.014(4) 0.003(5) 0.005(3) 0.001(3)
B4 0.014(5) 0.007(5) 0.017(4) -0.001(4) 0.003(4) 0.000(3)
B5 0.021(6) 0.012(4) 0.015(5) 0.008(4) 0.002(3) -0.005(3)
B6 0.011(4) 0.025(6) 0.013(4) 0.003(4) 0.003(4) 0.002(4)
B7 0.013(4) 0.010(3) 0.010(4) -0.001(3) 0.002(4) -0.003(3)
B8 0.009(3) 0.012(4) 0.018(4) 0.001(3) 0.003(3) 0.003(4)
B9 0.017(4) 0.010(4) 0.018(4) -0.003(3) 0.006(3) -0.003(3)
B10 0.012(4) 0.013(4) 0.020(4) 0.000(3) 0.004(3) -0.005(3)
B11 0.011(4) 0.014(4) 0.010(4) -0.005(3) 0.000(3) -0.005(3)
B12 0.011(4) 0.013(3) 0.009(4) -0.002(3) -0.001(3) -0.003(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Tl1 0.15644(8) 0.02060(3) 0.18973(4) 0.0214(2) Uani d U 1 Tl
Br7 0.1494(2) 0.06284(6) -0.05120(10) 0.0156(4) Uani d U 1 Br
Br8 0.3864(2) 0.20571(6) -0.01688(11) 0.0223(4) Uani d U 1 Br
Br9 0.1579(2) 0.32956(6) 0.06758(10) 0.0207(4) Uani d U 1 Br
Br10 -0.2154(2) 0.26230(7) 0.09936(11) 0.0246(4) Uani d U 1 Br
Br11 -0.2145(2) 0.09741(6) 0.02576(11) 0.0218(4) Uani d U 1 Br
Br12 0.1392(2) 0.17005(6) 0.16720(9) 0.0187(4) Uani d U 1 Br
C1 -0.0826(16) 0.2262(5) -0.1997(10) 0.012(2) Uani d U 1 C
H1 -0.1286(16) 0.2385(5) -0.2792(10) 0.014 Uiso calc R 1 H
C2 -0.047(2) 0.1410(6) 0.3709(11) 0.039(4) Uani d U 1 C
H7 0.042(3) 0.1638(8) 0.400(7) 0.059 Uiso calc R 1 H
H8 -0.122(8) 0.1459(8) 0.412(6) 0.059 Uiso calc R 1 H
H9 -0.087(10) 0.1552(13) 0.3032(14) 0.059 Uiso calc R 1 H
C3 -0.0069(19) 0.0768(7) 0.3670(10) 0.027(2) Uani d U 1 C
C4 -0.1059(18) 0.0378(6) 0.3163(10) 0.025(2) Uani d U 1 C
H10 -0.1966(18) 0.0513(6) 0.2763(10) 0.030 Uiso calc R 1 H
C5 -0.0728(19) -0.0223(7) 0.3235(10) 0.027(2) Uani d U 1 C
H11 -0.1419(19) -0.0496(7) 0.2871(10) 0.033 Uiso calc R 1 H
C6 0.0531(19) -0.0433(7) 0.3801(10) 0.029(3) Uani d U 1 C
H12 0.0706(19) -0.0846(7) 0.3867(10) 0.035 Uiso calc R 1 H
C7 0.156(2) -0.0037(7) 0.4280(10) 0.032(2) Uani d U 1 C
H13 0.247(2) -0.0177(7) 0.4660(10) 0.038 Uiso calc R 1 H
C8 0.1285(19) 0.0555(7) 0.4221(10) 0.029(2) Uani d U 1 C
H14 0.2013(19) 0.0825(7) 0.4553(10) 0.034 Uiso calc R 1 H
C9 0.5389(19) -0.1023(6) 0.2303(12) 0.037(4) Uani d U 1 C
H15 0.590(9) -0.1098(7) 0.175(5) 0.055 Uiso calc R 1 H
H16 0.442(2) -0.1224(7) 0.217(7) 0.055 Uiso calc R 1 H
H17 0.599(9) -0.1174(10) 0.293(3) 0.055 Uiso calc R 1 H
C10 0.5164(19) -0.0386(6) 0.2395(11) 0.026(3) Uani d U 1 C
C11 0.5085(17) -0.0029(6) 0.1537(10) 0.020(2) Uani d U 1 C
H18 0.5182(17) -0.0208(6) 0.0925(10) 0.023 Uiso calc R 1 H
C12 0.4867(17) 0.0582(6) 0.1570(11) 0.023(2) Uani d U 1 C
H19 0.4727(17) 0.0810(6) 0.0975(11) 0.027 Uiso calc R 1 H
C13 0.4857(17) 0.0843(6) 0.2449(11) 0.026(2) Uani d U 1 C
H20 0.4799(17) 0.1262(6) 0.2487(11) 0.031 Uiso calc R 1 H
C14 0.4930(18) 0.0509(7) 0.3291(11) 0.029(2) Uani d U 1 C
H21 0.4882(18) 0.0698(7) 0.3904(11) 0.035 Uiso calc R 1 H
C15 0.5075(17) -0.0110(7) 0.3265(11) 0.026(3) Uani d U 1 C
H22 0.5111(17) -0.0335(7) 0.3855(11) 0.031 Uiso calc R 1 H
B2 -0.099(2) 0.1539(7) -0.1630(11) 0.012(2) Uani d U 1 B
H2 -0.155(2) 0.1177(7) -0.2128(11) 0.015 Uiso calc R 1 H
B3 0.076(2) 0.1841(6) -0.1779(11) 0.011(2) Uani d U 1 B
H3 0.135(2) 0.1679(6) -0.2368(11) 0.014 Uiso calc R 1 H
B4 0.076(2) 0.2600(7) -0.1426(11) 0.013(2) Uani d U 1 B
H4 0.137(2) 0.2939(7) -0.1785(11) 0.015 Uiso calc R 1 H
B5 -0.099(2) 0.2767(7) -0.1067(11) 0.016(2) Uani d U 1 B
H5 -0.153(2) 0.3210(7) -0.1195(11) 0.019 Uiso calc R 1 H
B6 -0.207(2) 0.2120(7) -0.1213(11) 0.016(2) Uani d U 1 B
H6 -0.331(2) 0.2140(7) -0.1442(11) 0.019 Uiso calc R 1 H
B7 0.060(2) 0.1410(7) -0.0718(11) 0.011(2) Uani d U 1 B
B8 0.1743(19) 0.2069(7) -0.0602(11) 0.013(2) Uani d U 1 B
B9 0.061(2) 0.2663(7) -0.0171(11) 0.015(2) Uani d U 1 B
B10 -0.110(2) 0.2340(7) -0.0008(11) 0.015(2) Uani d U 1 B
B11 -0.111(2) 0.1577(7) -0.0358(11) 0.012(2) Uani d U 1 B
B12 0.057(2) 0.1917(7) 0.0298(11) 0.0115(15) Uani d U 1 B
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl Tl -2.8358 9.6688 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
C5 Tl1 C4 . 24.9(4)
C5 Tl1 C12 . 153.1(4)
C4 Tl1 C12 . 147.9(4)
C5 Tl1 C6 . 23.8(4)
C4 Tl1 C6 . 43.0(4)
C12 Tl1 C6 . 130.4(4)
C5 Tl1 C13 . 132.8(4)
C4 Tl1 C13 . 124.6(4)
C12 Tl1 C13 . 23.6(3)
C6 Tl1 C13 . 114.1(4)
C5 Tl1 C7 . 41.8(4)
C4 Tl1 C7 . 49.3(4)
C12 Tl1 C7 . 111.4(4)
C6 Tl1 C7 . 23.9(3)
C13 Tl1 C7 . 91.8(4)
C5 Tl1 C8 . 48.9(4)
C4 Tl1 C8 . 42.2(4)
C12 Tl1 C8 . 108.7(4)
C6 Tl1 C8 . 42.0(4)
C13 Tl1 C8 . 85.5(4)
C7 Tl1 C8 . 23.6(3)
C5 Tl1 C3 . 42.2(4)
C4 Tl1 C3 . 23.6(3)
C12 Tl1 C3 . 124.4(4)
C6 Tl1 C3 . 49.3(4)
C13 Tl1 C3 . 101.1(4)
C7 Tl1 C3 . 42.2(4)
C8 Tl1 C3 . 24.2(4)
C5 Tl1 C14 . 111.9(4)
C4 Tl1 C14 . 111.6(4)
C12 Tl1 C14 . 41.5(4)
C6 Tl1 C14 . 91.1(4)
C13 Tl1 C14 . 23.7(3)
C7 Tl1 C14 . 70.0(4)
C8 Tl1 C14 . 69.5(4)
C3 Tl1 C14 . 90.4(4)
C5 Tl1 Br12 . 109.2(3)
C4 Tl1 Br12 . 84.4(2)
C12 Tl1 Br12 . 75.9(3)
C6 Tl1 Br12 . 119.6(3)
C13 Tl1 Br12 . 67.1(3)
C7 Tl1 Br12 . 104.2(3)
C8 Tl1 Br12 . 80.8(3)
C3 Tl1 Br12 . 70.6(3)
C14 Tl1 Br12 . 82.5(3)
C5 Tl1 C11 . 141.9(4)
C4 Tl1 C11 . 156.8(3)
C12 Tl1 C11 . 24.0(3)
C6 Tl1 C11 . 118.7(4)
C13 Tl1 C11 . 41.2(3)
C7 Tl1 C11 . 107.9(4)
C8 Tl1 C11 . 115.6(4)
C3 Tl1 C11 . 137.7(4)
C14 Tl1 C11 . 47.4(4)
Br12 Tl1 C11 . 99.8(2)
C5 Tl1 Br7 . 138.4(3)
C4 Tl1 Br7 . 127.3(2)
C12 Tl1 Br7 . 68.5(2)
C6 Tl1 Br7 . 159.3(3)
C13 Tl1 Br7 . 86.4(3)
C7 Tl1 Br7 . 173.2(3)
C8 Tl1 Br7 . 149.6(3)
C3 Tl1 Br7 . 131.9(3)
C14 Tl1 Br7 . 109.1(3)
Br12 Tl1 Br7 . 69.08(3)
C11 Tl1 Br7 . 74.8(2)
B7 Br7 Tl1 . 108.6(5)
B7 Br7 Tl1 3 97.8(5)
Tl1 Br7 Tl1 3 102.91(4)
B10 Br10 Tl1 . 62.2(5)
B11 Br11 Tl1 . 96.3(5)
B11 Br11 Tl1 3 89.9(5)
Tl1 Br11 Tl1 3 84.45(4)
B12 Br12 Tl1 . 109.9(4)
B4 C1 B3 . 63.1(9)
B4 C1 B2 . 114.3(11)
B3 C1 B2 . 62.9(9)
B4 C1 B5 . 63.7(9)
B3 C1 B5 . 115.5(10)
B2 C1 B5 . 112.5(11)
B4 C1 B6 . 114.2(10)
B3 C1 B6 . 115.4(10)
B2 C1 B6 . 62.6(9)
B5 C1 B6 . 60.6(9)
C4 C3 C8 . 118.9(14)
C4 C3 C2 . 120.3(15)
C8 C3 C2 . 120.6(15)
C4 C3 Tl1 . 74.6(9)
C8 C3 Tl1 . 77.4(9)
C2 C3 Tl1 . 122.7(10)
C3 C4 C5 . 119.0(15)
C3 C4 Tl1 . 81.9(10)
C5 C4 Tl1 . 75.3(10)
C6 C5 C4 . 122.4(16)
C6 C5 Tl1 . 81.2(10)
C4 C5 Tl1 . 79.8(10)
C5 C6 C7 . 118.5(15)
C5 C6 Tl1 . 74.9(9)
C7 C6 Tl1 . 79.1(9)
C8 C7 C6 . 121.0(16)
C8 C7 Tl1 . 79.4(9)
C6 C7 Tl1 . 76.9(8)
C7 C8 C3 . 120.1(16)
C7 C8 Tl1 . 77.0(9)
C3 C8 Tl1 . 78.4(8)
C15 C10 C11 . 117.5(13)
C15 C10 C9 . 124.1(15)
C11 C10 C9 . 118.4(14)
C15 C10 Tl1 . 77.0(10)
C11 C10 Tl1 . 74.5(9)
C9 C10 Tl1 . 120.2(11)
C12 C11 C10 . 121.4(14)
C12 C11 Tl1 . 72.3(10)
C10 C11 Tl1 . 82.0(10)
C13 C12 C11 . 119.3(14)
C13 C12 Tl1 . 79.5(10)
C11 C12 Tl1 . 83.7(10)
C12 C13 C14 . 120.4(13)
C12 C13 Tl1 . 76.9(9)
C14 C13 Tl1 . 80.8(9)
C13 C14 C15 . 121.0(15)
C13 C14 Tl1 . 75.5(8)
C15 C14 Tl1 . 82.2(9)
C10 C15 C14 . 120.1(14)
C10 C15 Tl1 . 80.5(9)
C14 C15 Tl1 . 74.1(9)
C1 B2 B7 . 104.9(11)
C1 B2 B11 . 105.5(11)
B7 B2 B11 . 60.7(9)
C1 B2 B3 . 58.2(8)
B7 B2 B3 . 60.4(9)
B11 B2 B3 . 109.1(11)
C1 B2 B6 . 59.4(9)
B7 B2 B6 . 109.2(11)
B11 B2 B6 . 60.5(9)
B3 B2 B6 . 108.8(11)
C1 B3 B8 . 105.0(11)
C1 B3 B7 . 103.8(12)
B8 B3 B7 . 61.6(9)
C1 B3 B4 . 57.8(8)
B8 B3 B4 . 59.8(8)
B7 B3 B4 . 107.5(11)
C1 B3 B2 . 58.9(9)
B8 B3 B2 . 108.3(12)
B7 B3 B2 . 58.3(9)
B4 B3 B2 . 106.7(13)
C1 B4 B9 . 105.0(12)
C1 B4 B8 . 105.7(11)
B9 B4 B8 . 63.9(9)
C1 B4 B3 . 59.1(8)
B9 B4 B3 . 110.3(11)
B8 B4 B3 . 59.5(8)
C1 B4 B5 . 59.3(9)
B9 B4 B5 . 58.0(9)
B8 B4 B5 . 109.6(12)
B3 B4 B5 . 108.7(13)
B9 B5 C1 . 104.2(12)
B9 B5 B6 . 110.5(11)
C1 B5 B6 . 60.1(8)
B9 B5 B10 . 61.7(9)
C1 B5 B10 . 105.7(10)
B6 B5 B10 . 60.8(9)
B9 B5 B4 . 59.4(10)
C1 B5 B4 . 56.9(8)
B6 B5 B4 . 108.1(11)
B10 B5 B4 . 108.2(12)
C1 B6 B5 . 59.3(9)
C1 B6 B10 . 104.4(12)
B5 B6 B10 . 59.7(9)
C1 B6 B11 . 103.1(12)
B5 B6 B11 . 107.4(11)
B10 B6 B11 . 59.9(8)
C1 B6 B2 . 58.1(9)
B5 B6 B2 . 107.7(12)
B10 B6 B2 . 106.9(11)
B11 B6 B2 . 58.7(9)
B2 B7 B11 . 60.3(9)
B2 B7 B3 . 61.3(9)
B11 B7 B3 . 109.5(11)
B2 B7 B12 . 107.9(12)
B11 B7 B12 . 60.2(9)
B3 B7 B12 . 107.3(10)
B2 B7 B8 . 108.2(11)
B11 B7 B8 . 109.3(11)
B3 B7 B8 . 58.6(8)
B12 B7 B8 . 60.5(9)
B2 B7 Br7 . 121.7(10)
B11 B7 Br7 . 121.7(11)
B3 B7 Br7 . 120.8(11)
B12 B7 Br7 . 122.4(9)
B8 B7 Br7 . 120.7(11)
B3 B8 B4 . 60.7(8)
B3 B8 B7 . 59.8(8)
B4 B8 B7 . 106.8(11)
B3 B8 B12 . 107.4(12)
B4 B8 B12 . 105.3(12)
B7 B8 B12 . 59.5(9)
B3 B8 B9 . 106.5(11)
B4 B8 B9 . 57.8(9)
B7 B8 B9 . 105.6(12)
B12 B8 B9 . 58.7(9)
B3 B8 Br8 . 125.6(12)
B4 B8 Br8 . 124.3(11)
B7 B8 Br8 . 123.5(10)
B12 B8 Br8 . 119.3(9)
B9 B8 Br8 . 120.5(10)
B5 B9 B4 . 62.6(9)
B5 B9 B10 . 60.0(10)
B4 B9 B10 . 109.4(11)
B5 B9 B12 . 107.6(12)
B4 B9 B12 . 106.5(10)
B10 B9 B12 . 59.5(9)
B5 B9 B8 . 108.7(11)
B4 B9 B8 . 58.3(9)
B10 B9 B8 . 107.8(11)
B12 B9 B8 . 59.6(9)
B5 B9 Br9 . 123.0(10)
B4 B9 Br9 . 121.9(11)
B10 B9 Br9 . 122.3(11)
B12 B9 Br9 . 121.1(9)
B8 B9 Br9 . 120.3(11)
B5 B10 B6 . 59.5(9)
B5 B10 B12 . 107.2(13)
B6 B10 B12 . 108.4(11)
B5 B10 B11 . 107.8(11)
B6 B10 B11 . 60.6(8)
B12 B10 B11 . 60.3(9)
B5 B10 B9 . 58.3(9)
B6 B10 B9 . 106.8(12)
B12 B10 B9 . 60.7(9)
B11 B10 B9 . 108.5(13)
B5 B10 Br10 . 121.4(10)
B6 B10 Br10 . 121.2(11)
B12 B10 Br10 . 122.6(9)
B11 B10 Br10 . 122.1(11)
B9 B10 Br10 . 122.0(10)
B2 B11 B7 . 59.0(9)
B2 B11 B10 . 108.2(11)
B7 B11 B10 . 108.8(13)
B2 B11 B12 . 107.3(12)
B7 B11 B12 . 60.8(9)
B10 B11 B12 . 59.7(9)
B2 B11 B6 . 60.8(9)
B7 B11 B6 . 108.1(12)
B10 B11 B6 . 59.5(8)
B12 B11 B6 . 107.1(11)
B2 B11 Br11 . 121.6(10)
B7 B11 Br11 . 120.4(10)
B10 B11 Br11 . 122.3(11)
B12 B11 Br11 . 121.9(9)
B6 B11 Br11 . 122.6(11)
B10 B12 B11 . 60.0(9)
B10 B12 B7 . 107.6(10)
B11 B12 B7 . 59.0(9)
B10 B12 B9 . 59.8(9)
B11 B12 B9 . 107.5(11)
B7 B12 B9 . 108.3(11)
B10 B12 B8 . 109.7(11)
B11 B12 B8 . 107.9(10)
B7 B12 B8 . 60.0(9)
B9 B12 B8 . 61.7(9)
B10 B12 Br12 . 120.7(11)
B11 B12 Br12 . 120.3(10)
B7 B12 Br12 . 121.5(9)
B9 B12 Br12 . 123.1(9)
B8 B12 Br12 . 122.2(10)
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
Tl1 C3 . 3.35(2) yes
Tl1 C4 . 3.26(2) yes
Tl1 C5 . 3.21(2) yes
Tl1 C6 . 3.281(14) yes
Tl1 C7 . 3.308(14) yes
Tl1 C8 . 3.336(14) yes
Tl1 C10 . 3.50(2) yes
Tl1 C11 . 3.41(2) yes
Tl1 C12 . 3.27(2) yes
Tl1 C13 . 3.297(15) yes
Tl1 C14 . 3.361(14) yes
Tl1 C15 . 3.462(15) yes
Tl1 Br12 . 3.393(2) yes
Tl1 Br7 . 3.421(2) yes
TL1 Br7 3 3.592(2) yes
Br7 B7 . 1.95(2) ?
Br8 B8 . 1.92(2) ?
Br9 B9 . 1.939(15) ?
Br10 B10 . 1.94(2) ?
Br11 B11 . 1.95(2) ?
Br11 Tl1 3 4.090(2) ?
Br12 B12 . 1.943(14) ?
C1 B4 . 1.69(2) ?
C1 B3 . 1.71(2) ?
C1 B2 . 1.73(2) ?
C1 B5 . 1.74(2) ?
C1 B6 . 1.75(2) ?
C2 C3 . 1.50(2) ?
C3 C4 . 1.35(2) ?
C3 C8 . 1.40(2) ?
C4 C5 . 1.39(2) ?
C5 C6 . 1.34(2) ?
C6 C7 . 1.37(2) ?
C7 C8 . 1.36(2) ?
C9 C10 . 1.46(2) ?
C10 C15 . 1.36(2) ?
C10 C11 . 1.41(2) ?
C11 C12 . 1.40(2) ?
C12 C13 . 1.34(2) ?
C13 C14 . 1.37(2) ?
C14 C15 . 1.41(2) ?
B2 B7 . 1.74(2) ?
B2 B11 . 1.77(2) ?
B2 B3 . 1.80(2) ?
B2 B6 . 1.81(2) ?
B3 B8 . 1.76(2) ?
B3 B7 . 1.78(2) ?
B3 B4 . 1.78(2) ?
B4 B9 . 1.76(2) ?
B4 B8 . 1.77(2) ?
B4 B5 . 1.81(3) ?
B5 B9 . 1.73(2) ?
B5 B6 . 1.76(2) ?
B5 B10 . 1.76(2) ?
B6 B10 . 1.78(2) ?
B6 B11 . 1.80(2) ?
B7 B11 . 1.77(3) ?
B7 B12 . 1.81(2) ?
B7 B8 . 1.81(2) ?
B8 B12 . 1.82(2) ?
B8 B9 . 1.86(2) ?
B9 B10 . 1.79(3) ?
B9 B12 . 1.81(2) ?
B10 B12 . 1.78(2) ?
B10 B11 . 1.79(2) ?
B11 B12 . 1.79(2) ?