#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180158 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7105454
loop_
_publ_author_name
'Gu, Weixing'
'McCulloch, Billy J'
'Reibenspies, Joseph H'
'Ozerov, Oleg V'
_publ_section_title
;
 Improved methods for the halogenation of the [HCB(11)H(11)](-) anion.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2820
_journal_page_last               2822
_journal_paper_doi               10.1039/c001555e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C27 H24 B11 Br11'
_chemical_formula_weight         1346.38
_chemical_name_systematic
;
?
;
_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                90.000(5)
_cell_angle_beta                 96.936(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.968(5)
_cell_length_b                   21.852(5)
_cell_length_c                   13.127(5)
_cell_measurement_reflns_used    7424
_cell_measurement_temperature    70(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.80
_cell_volume                     3977(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      70(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    11.103
_exptl_absorpt_correction_T_max  0.4031
_exptl_absorpt_correction_T_min  0.1355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'NEEDLE '
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0350
_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)+(0.0479P)²+1.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4956
_reflns_number_total             6468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001555e.txt
_cod_data_source_block           oo03a
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105454
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86427(4) 0.04699(3) 0.61827(5) 0.02149(15) Uani 1 1 d U . .
Br2 Br 0.84994(4) -0.05913(2) 0.39911(5) 0.01963(15) Uani 1 1 d U . .
Br3 Br 0.61365(4) 0.02212(3) 0.45376(5) 0.02054(16) Uani 1 1 d U . .
Br4 Br 0.68377(4) 0.18324(3) 0.54384(5) 0.01857(15) Uani 1 1 d U . .
Br5 Br 0.66783(4) 0.00448(3) 0.17851(5) 0.01727(15) Uani 1 1 d U . .
Br6 Br 0.96033(4) 0.19712(3) 0.54329(5) 0.01943(15) Uani 1 1 d U . .
Br7 Br 0.94800(4) 0.02156(3) 0.18329(5) 0.01649(15) Uani 1 1 d U . .
Br8 Br 0.57311(4) 0.15940(3) 0.26519(5) 0.01863(15) Uani 1 1 d U . .
Br9 Br 1.01840(4) 0.17965(3) 0.27281(5) 0.01813(15) Uani 1 1 d U . .
Br10 Br 0.78396(4) 0.26749(2) 0.32165(5) 0.01712(15) Uani 1 1 d U . .
Br11 Br 0.78207(4) 0.15728(3) 0.09549(5) 0.01599(14) Uani 1 1 d U . .
C1B C 0.9153(4) 0.0800(2) 0.3979(5) 0.0136(9) Uani 1 1 d U . .
H1 H 0.9871 0.0659 0.4339 0.020 Uiso 1 1 d R . .
B1 B 0.8303(4) 0.0785(3) 0.4831(6) 0.0140(9) Uani 1 1 d U . .
B2 B 0.8240(4) 0.0261(3) 0.3734(6) 0.0138(9) Uani 1 1 d U . .
B3 B 0.7187(4) 0.0653(3) 0.4011(6) 0.0136(9) Uani 1 1 d U . .
B4 B 0.7518(4) 0.1408(3) 0.4460(5) 0.0130(9) Uani 1 1 d U . .
B5 B 0.7451(4) 0.0576(3) 0.2739(6) 0.0126(9) Uani 1 1 d U . .
B6 B 0.8788(4) 0.1493(3) 0.4438(6) 0.0139(9) Uani 1 1 d U . .
B7 B 0.8719(4) 0.0652(3) 0.2727(5) 0.0134(9) Uani 1 1 d U . .
B8 B 0.7011(4) 0.1286(3) 0.3158(5) 0.0122(9) Uani 1 1 d U . .
B9 B 0.9054(4) 0.1411(3) 0.3153(5) 0.0138(9) Uani 1 1 d U . .
B10 B 0.7998(4) 0.1809(3) 0.3433(5) 0.0126(9) Uani 1 1 d U . .
B11 B 0.7946(4) 0.1283(3) 0.2350(5) 0.0122(9) Uani 1 1 d U . .
C1 C 0.7033(4) -0.0922(2) -0.0248(5) 0.0148(9) Uani 1 1 d U . .
C2 C 0.6989(4) -0.0417(3) -0.0973(5) 0.0170(10) Uani 1 1 d U . .
C3 C 0.7695(4) 0.0055(3) -0.0827(5) 0.0182(11) Uani 1 1 d U . .
H3A H 0.8214 0.0025 -0.0291 0.022 Uiso 1 1 calc R . .
C4 C 0.7616(4) 0.0553(3) -0.1470(5) 0.0223(12) Uani 1 1 d U . .
H4A H 0.8077 0.0873 -0.1366 0.027 Uiso 1 1 calc R . .
C5 C 0.6882(4) 0.0595(3) -0.2260(5) 0.0248(12) Uani 1 1 d U . .
H5A H 0.6842 0.0943 -0.2697 0.030 Uiso 1 1 calc R . .
C6 C 0.6195(4) 0.0134(3) -0.2431(5) 0.0261(12) Uani 1 1 d U . .
H6A H 0.5695 0.0161 -0.2987 0.031 Uiso 1 1 calc R . .
C7 C 0.6254(4) -0.0365(3) -0.1774(5) 0.0213(11) Uani 1 1 d U . .
H7A H 0.5780 -0.0678 -0.1877 0.026 Uiso 1 1 calc R . .
C8 C 0.6153(4) -0.1201(3) -0.0011(5) 0.0175(10) Uani 1 1 d U . .
C9 C 0.5311(4) -0.0849(3) -0.0008(5) 0.0176(11) Uani 1 1 d U . .
H9A H 0.5305 -0.0434 -0.0224 0.021 Uiso 1 1 calc R . .
C10 C 0.4501(4) -0.1102(3) 0.0306(5) 0.0198(11) Uani 1 1 d U . .
H10A H 0.3947 -0.0854 0.0337 0.024 Uiso 1 1 calc R . .
C11 C 0.4473(4) -0.1710(3) 0.0578(5) 0.0211(12) Uani 1 1 d U . .
H11A H 0.3895 -0.1883 0.0765 0.025 Uiso 1 1 calc R . .
C12 C 0.5289(4) -0.2068(3) 0.0577(5) 0.0233(12) Uani 1 1 d U . .
H12A H 0.5271 -0.2488 0.0764 0.028 Uiso 1 1 calc R . .
C13 C 0.6130(4) -0.1817(3) 0.0305(5) 0.0206(11) Uani 1 1 d U . .
H13A H 0.6695 -0.2061 0.0331 0.025 Uiso 1 1 calc R . .
C14 C 0.7948(4) -0.1144(2) 0.0232(5) 0.0173(10) Uani 1 1 d U . .
C15 C 0.8769(4) -0.1145(3) -0.0310(5) 0.0214(11) Uani 1 1 d U . .
H15A H 0.8721 -0.0996 -0.0994 0.026 Uiso 1 1 calc R . .
C16 C 0.9636(4) -0.1364(3) 0.0165(6) 0.0276(12) Uani 1 1 d U . .
H16A H 1.0186 -0.1371 -0.0196 0.033 Uiso 1 1 calc R . .
C17 C 0.9706(4) -0.1571(3) 0.1150(6) 0.0279(12) Uani 1 1 d U . .
H17A H 1.0307 -0.1726 0.1460 0.033 Uiso 1 1 calc R . .
C18 C 0.8930(4) -0.1563(3) 0.1716(5) 0.0243(12) Uani 1 1 d U . .
H18A H 0.9001 -0.1695 0.2411 0.029 Uiso 1 1 calc R . .
C19 C 0.8044(4) -0.1359(3) 0.1241(5) 0.0188(11) Uani 1 1 d U . .
H19A H 0.7498 -0.1365 0.1607 0.023 Uiso 1 1 calc R . .
C1T C 0.6935(5) -0.3364(3) 0.0051(6) 0.0322(12) Uani 1 1 d U . .
C2T C 0.7709(5) -0.3021(3) -0.0195(6) 0.0342(13) Uani 1 1 d U . .
H2TA H 0.8278 -0.2998 0.0279 0.041 Uiso 1 1 calc R . .
C3T C 0.7665(5) -0.2710(3) -0.1128(6) 0.0393(14) Uani 1 1 d U . .
H3TA H 0.8200 -0.2477 -0.1290 0.047 Uiso 1 1 calc R . .
C4T C 0.6844(6) -0.2745(3) -0.1806(7) 0.0458(15) Uani 1 1 d U . .
H4TA H 0.6806 -0.2533 -0.2440 0.055 Uiso 1 1 calc R . .
C5T C 0.6070(6) -0.3086(3) -0.1575(7) 0.0465(15) Uani 1 1 d U . .
H5TA H 0.5505 -0.3111 -0.2055 0.056 Uiso 1 1 calc R . .
C6T C 0.6107(5) -0.3389(3) -0.0661(6) 0.0392(14) Uani 1 1 d U . .
H6TA H 0.5565 -0.3619 -0.0507 0.047 Uiso 1 1 calc R . .
C7T C 0.6969(5) -0.3705(3) 0.1048(6) 0.0453(17) Uani 1 1 d U . .
H7TA H 0.7596 -0.3638 0.1455 0.068 Uiso 1 1 calc R . .
H7TB H 0.6879 -0.4143 0.0909 0.068 Uiso 1 1 calc R . .
H7TC H 0.6455 -0.3556 0.1430 0.068 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B7 C1B B9 63.2(4) . . ?
B7 C1B B1 115.2(4) . . ?
B9 C1B B1 114.5(4) . . ?
B7 C1B B6 114.5(4) . . ?
B9 C1B B6 62.3(4) . . ?
B1 C1B B6 62.3(3) . . ?
B7 C1B B2 61.8(4) . . ?
B9 C1B B2 114.2(4) . . ?
B1 C1B B2 63.9(4) . . ?
B6 C1B B2 114.6(4) . . ?
C1B B1 B4 105.0(4) . . ?
C1B B1 B6 58.9(3) . . ?
B4 B1 B6 60.1(3) . . ?
C1B B1 B3 103.2(5) . . ?
B4 B1 B3 60.0(3) . . ?
B6 B1 B3 107.2(4) . . ?
C1B B1 B2 58.3(3) . . ?
B4 B1 B2 107.1(5) . . ?
B6 B1 B2 107.4(5) . . ?
B3 B1 B2 58.4(3) . . ?
C1B B1 Br1 119.7(4) . . ?
B4 B1 Br1 127.3(4) . . ?
B6 B1 Br1 121.3(4) . . ?
B3 B1 Br1 126.5(4) . . ?
B2 B1 Br1 119.1(4) . . ?
C1B B2 B5 104.7(4) . . ?
C1B B2 B7 58.4(3) . . ?
B5 B2 B7 60.8(4) . . ?
C1B B2 B3 104.0(4) . . ?
B5 B2 B3 60.0(4) . . ?
B7 B2 B3 108.5(4) . . ?
C1B B2 B1 57.8(3) . . ?
B5 B2 B1 107.9(4) . . ?
B7 B2 B1 107.3(4) . . ?
B3 B2 B1 60.1(4) . . ?
C1B B2 Br2 120.5(4) . . ?
B5 B2 Br2 127.1(4) . . ?
B7 B2 Br2 121.3(4) . . ?
B3 B2 Br2 125.1(4) . . ?
B1 B2 Br2 118.6(4) . . ?
B5 B3 B2 59.1(4) . . ?
B5 B3 B8 60.4(4) . . ?
B2 B3 B8 107.5(4) . . ?
B5 B3 B4 108.9(4) . . ?
B2 B3 B4 108.9(4) . . ?
B8 B3 B4 60.1(4) . . ?
B5 B3 B1 108.4(4) . . ?
B2 B3 B1 61.5(4) . . ?
B8 B3 B1 107.1(4) . . ?
B4 B3 B1 59.2(3) . . ?
B5 B3 Br3 123.0(4) . . ?
B2 B3 Br3 121.3(4) . . ?
B8 B3 Br3 123.3(4) . . ?
B4 B3 Br3 120.4(4) . . ?
B1 B3 Br3 120.1(4) . . ?
B1 B4 B6 60.2(3) . . ?
B1 B4 B8 107.9(4) . . ?
B6 B4 B8 106.2(5) . . ?
B1 B4 B3 60.8(4) . . ?
B6 B4 B3 107.9(4) . . ?
B8 B4 B3 59.5(4) . . ?
B1 B4 B10 107.7(4) . . ?
B6 B4 B10 58.6(3) . . ?
B8 B4 B10 59.9(4) . . ?
B3 B4 B10 107.8(5) . . ?
B1 B4 Br4 121.6(4) . . ?
B6 B4 Br4 122.1(4) . . ?
B8 B4 Br4 122.6(4) . . ?
B3 B4 Br4 122.3(4) . . ?
B10 B4 Br4 121.5(4) . . ?
B2 B5 B3 60.9(4) . . ?
B2 B5 B7 60.3(4) . . ?
B3 B5 B7 108.8(5) . . ?
B2 B5 B8 108.8(5) . . ?
B3 B5 B8 60.2(4) . . ?
B7 B5 B8 107.6(4) . . ?
B2 B5 B11 108.8(4) . . ?
B3 B5 B11 108.7(4) . . ?
B7 B5 B11 59.9(3) . . ?
B8 B5 B11 59.7(3) . . ?
B2 B5 Br5 120.0(4) . . ?
B3 B5 Br5 120.4(4) . . ?
B7 B5 Br5 121.8(4) . . ?
B8 B5 Br5 122.3(4) . . ?
B11 B5 Br5 122.4(4) . . ?
C1B B6 B10 105.5(5) . . ?
C1B B6 B9 58.5(4) . . ?
B10 B6 B9 60.8(4) . . ?
C1B B6 B4 104.5(4) . . ?
B10 B6 B4 61.2(4) . . ?
B9 B6 B4 109.0(5) . . ?
C1B B6 B1 58.8(3) . . ?
B10 B6 B1 109.4(4) . . ?
B9 B6 B1 108.4(5) . . ?
B4 B6 B1 59.7(3) . . ?
C1B B6 Br6 122.3(4) . . ?
B10 B6 Br6 124.1(4) . . ?
B9 B6 Br6 121.4(4) . . ?
B4 B6 Br6 123.4(4) . . ?
B1 B6 Br6 119.1(4) . . ?
C1B B7 B2 59.8(4) . . ?
C1B B7 B5 104.3(5) . . ?
B2 B7 B5 58.8(3) . . ?
C1B B7 B11 104.6(4) . . ?
B2 B7 B11 108.0(4) . . ?
B5 B7 B11 60.4(3) . . ?
C1B B7 B9 58.5(4) . . ?
B2 B7 B9 108.7(5) . . ?
B5 B7 B9 107.8(4) . . ?
B11 B7 B9 59.9(3) . . ?
C1B B7 Br7 121.3(4) . . ?
B2 B7 Br7 120.1(4) . . ?
B5 B7 Br7 125.5(4) . . ?
B11 B7 Br7 125.0(4) . . ?
B9 B7 Br7 120.3(4) . . ?
B3 B8 B11 108.5(4) . . ?
B3 B8 B5 59.3(4) . . ?
B11 B8 B5 60.4(3) . . ?
B3 B8 B4 60.4(4) . . ?
B11 B8 B4 109.6(4) . . ?
B5 B8 B4 108.3(4) . . ?
B3 B8 B10 108.9(4) . . ?
B11 B8 B10 61.3(4) . . ?
B5 B8 B10 109.4(4) . . ?
B4 B8 B10 60.4(4) . . ?
B3 B8 Br8 122.4(4) . . ?
B11 B8 Br8 120.4(4) . . ?
B5 B8 Br8 122.2(4) . . ?
B4 B8 Br8 121.0(4) . . ?
B10 B8 Br8 119.9(4) . . ?
C1B B9 B6 59.3(4) . . ?
C1B B9 B11 104.5(4) . . ?
B6 B9 B11 108.1(4) . . ?
C1B B9 B10 104.8(4) . . ?
B6 B9 B10 59.0(4) . . ?
B11 B9 B10 61.3(3) . . ?
C1B B9 B7 58.4(4) . . ?
B6 B9 B7 108.2(4) . . ?
B11 B9 B7 59.8(3) . . ?
B10 B9 B7 108.9(4) . . ?
C1B B9 Br9 121.0(4) . . ?
B6 B9 Br9 120.1(4) . . ?
B11 B9 Br9 125.3(4) . . ?
B10 B9 Br9 124.8(4) . . ?
B7 B9 Br9 120.3(4) . . ?
B6 B10 B9 60.3(4) . . ?
B6 B10 B8 107.3(4) . . ?
B9 B10 B8 106.3(4) . . ?
B6 B10 B4 60.2(4) . . ?
B9 B10 B4 107.9(4) . . ?
B8 B10 B4 59.6(4) . . ?
B6 B10 B11 107.4(4) . . ?
B9 B10 B11 59.3(3) . . ?
B8 B10 B11 58.9(3) . . ?
B4 B10 B11 107.0(4) . . ?
B6 B10 Br10 123.3(4) . . ?
B9 B10 Br10 122.1(4) . . ?
B8 B10 Br10 121.7(4) . . ?
B4 B10 Br10 122.8(4) . . ?
B11 B10 Br10 120.8(4) . . ?
B8 B11 B7 107.5(4) . . ?
B8 B11 B9 107.1(5) . . ?
B7 B11 B9 60.3(3) . . ?
B8 B11 B5 59.8(3) . . ?
B7 B11 B5 59.7(3) . . ?
B9 B11 B5 107.6(4) . . ?
B8 B11 B10 59.7(3) . . ?
B7 B11 B10 107.8(5) . . ?
B9 B11 B10 59.4(3) . . ?
B5 B11 B10 107.6(5) . . ?
B8 B11 Br11 125.2(4) . . ?
B7 B11 Br11 120.0(4) . . ?
B9 B11 Br11 118.8(4) . . ?
B5 B11 Br11 124.1(4) . . ?
B10 B11 Br11 121.6(4) . . ?
C14 C1 C8 120.0(5) . . ?
C14 C1 C2 120.6(5) . . ?
C8 C1 C2 119.4(5) . . ?
C7 C2 C3 118.8(6) . . ?
C7 C2 C1 121.9(5) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 C2 119.2(6) . . ?
C5 C4 C3 121.0(6) . . ?
C4 C5 C6 120.8(6) . . ?
C7 C6 C5 118.8(6) . . ?
C2 C7 C6 121.3(6) . . ?
C9 C8 C13 118.2(5) . . ?
C9 C8 C1 120.5(5) . . ?
C13 C8 C1 121.1(5) . . ?
C10 C9 C8 120.2(6) . . ?
C9 C10 C11 121.3(5) . . ?
C10 C11 C12 119.8(5) . . ?
C13 C12 C11 120.1(6) . . ?
C12 C13 C8 120.3(5) . . ?
C19 C14 C15 118.9(5) . . ?
C19 C14 C1 120.5(5) . . ?
C15 C14 C1 120.6(6) . . ?
C16 C15 C14 119.4(6) . . ?
C17 C16 C15 120.2(6) . . ?
C16 C17 C18 122.2(6) . . ?
C17 C18 C19 118.4(6) . . ?
C18 C19 C14 120.8(5) . . ?
C2T C1T C6T 118.2(7) . . ?
C2T C1T C7T 121.8(7) . . ?
C6T C1T C7T 120.0(7) . . ?
C1T C2T C3T 121.0(7) . . ?
C4T C3T C2T 119.3(7) . . ?
C3T C4T C5T 120.4(8) . . ?
C6T C5T C4T 120.5(8) . . ?
C5T C6T C1T 120.6(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.910(7) . ?
Br2 B2 1.920(6) . ?
Br3 B3 1.941(6) . ?
Br4 B4 1.925(7) . ?
Br5 B5 1.938(6) . ?
Br6 B6 1.933(7) . ?
Br7 B7 1.928(7) . ?
Br8 B8 1.950(6) . ?
Br9 B9 1.930(6) . ?
Br10 B10 1.922(6) . ?
Br11 B11 1.926(7) . ?
C1B B7 1.712(9) . ?
C1B B9 1.714(9) . ?
C1B B1 1.727(8) . ?
C1B B6 1.729(8) . ?
C1B B2 1.738(8) . ?
B1 B4 1.778(9) . ?
B1 B6 1.788(9) . ?
B1 B3 1.807(9) . ?
B1 B2 1.834(10) . ?
B2 B5 1.745(9) . ?
B2 B7 1.771(9) . ?
B2 B3 1.777(8) . ?
B3 B5 1.761(10) . ?
B3 B8 1.778(9) . ?
B3 B4 1.794(9) . ?
B4 B6 1.786(8) . ?
B4 B8 1.789(10) . ?
B4 B10 1.804(9) . ?
B5 B7 1.780(8) . ?
B5 B8 1.781(8) . ?
B5 B11 1.792(9) . ?
B6 B10 1.756(9) . ?
B6 B9 1.780(10) . ?
B7 B11 1.784(9) . ?
B7 B9 1.794(9) . ?
B8 B11 1.780(9) . ?
B8 B10 1.794(8) . ?
B9 B11 1.786(9) . ?
B9 B10 1.788(9) . ?
B10 B11 1.823(9) . ?
C1 C14 1.438(8) . ?
C1 C8 1.439(7) . ?
C1 C2 1.455(8) . ?
C2 C7 1.383(8) . ?
C2 C3 1.423(8) . ?
C3 C4 1.374(8) . ?
C4 C5 1.370(9) . ?
C5 C6 1.390(8) . ?
C6 C7 1.387(9) . ?
C8 C9 1.404(7) . ?
C8 C13 1.412(8) . ?
C9 C10 1.367(8) . ?
C10 C11 1.377(8) . ?
C11 C12 1.383(8) . ?
C12 C13 1.382(8) . ?
C14 C19 1.395(9) . ?
C14 C15 1.421(8) . ?
C15 C16 1.379(8) . ?
C16 C17 1.362(10) . ?
C17 C18 1.385(8) . ?
C18 C19 1.390(8) . ?
C1T C2T 1.385(9) . ?
C1T C6T 1.397(10) . ?
C1T C7T 1.501(10) . ?
C2T C3T 1.395(10) . ?
C3T C4T 1.367(10) . ?
C4T C5T 1.377(10) . ?
C5T C6T 1.366(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B7 C1B B1 B4 -65.5(5) . . . . ?
B9 C1B B1 B4 5.0(6) . . . . ?
B6 C1B B1 B4 40.3(4) . . . . ?
B2 C1B B1 B4 -101.1(5) . . . . ?
B7 C1B B1 B6 -105.7(5) . . . . ?
B9 C1B B1 B6 -35.2(4) . . . . ?
B2 C1B B1 B6 -141.4(5) . . . . ?
B7 C1B B1 B3 -3.4(6) . . . . ?
B9 C1B B1 B3 67.1(5) . . . . ?
B6 C1B B1 B3 102.3(4) . . . . ?
B2 C1B B1 B3 -39.0(4) . . . . ?
B7 C1B B1 B2 35.6(4) . . . . ?
B9 C1B B1 B2 106.1(5) . . . . ?
B6 C1B B1 B2 141.4(5) . . . . ?
B7 C1B B1 Br1 143.5(4) . . . . ?
B9 C1B B1 Br1 -146.0(4) . . . . ?
B6 C1B B1 Br1 -110.8(5) . . . . ?
B2 C1B B1 Br1 107.9(5) . . . . ?
B7 C1B B2 B5 -41.1(4) . . . . ?
B9 C1B B2 B5 -4.5(6) . . . . ?
B1 C1B B2 B5 102.1(5) . . . . ?
B6 C1B B2 B5 64.7(6) . . . . ?
B9 C1B B2 B7 36.6(4) . . . . ?
B1 C1B B2 B7 143.3(4) . . . . ?
B6 C1B B2 B7 105.8(5) . . . . ?
B7 C1B B2 B3 -103.3(5) . . . . ?
B9 C1B B2 B3 -66.6(6) . . . . ?
B1 C1B B2 B3 40.0(4) . . . . ?
B6 C1B B2 B3 2.5(6) . . . . ?
B7 C1B B2 B1 -143.3(4) . . . . ?
B9 C1B B2 B1 -106.6(5) . . . . ?
B6 C1B B2 B1 -37.5(5) . . . . ?
B7 C1B B2 Br2 110.2(5) . . . . ?
B9 C1B B2 Br2 146.8(4) . . . . ?
B1 C1B B2 Br2 -106.5(5) . . . . ?
B6 C1B B2 Br2 -144.0(4) . . . . ?
B4 B1 B2 C1B 97.3(5) . . . . ?
B6 B1 B2 C1B 34.1(4) . . . . ?
B3 B1 B2 C1B 134.0(5) . . . . ?
Br1 B1 B2 C1B -108.9(4) . . . . ?
C1B B1 B2 B5 -96.4(5) . . . . ?
B4 B1 B2 B5 0.9(5) . . . . ?
B6 B1 B2 B5 -62.3(5) . . . . ?
B3 B1 B2 B5 37.6(4) . . . . ?
Br1 B1 B2 B5 154.7(4) . . . . ?
C1B B1 B2 B7 -32.2(4) . . . . ?
B4 B1 B2 B7 65.1(5) . . . . ?
B6 B1 B2 B7 1.8(5) . . . . ?
B3 B1 B2 B7 101.7(5) . . . . ?
Br1 B1 B2 B7 -141.1(4) . . . . ?
C1B B1 B2 B3 -134.0(5) . . . . ?
B4 B1 B2 B3 -36.7(4) . . . . ?
B6 B1 B2 B3 -99.9(5) . . . . ?
Br1 B1 B2 B3 117.1(5) . . . . ?
C1B B1 B2 Br2 109.8(4) . . . . ?
B4 B1 B2 Br2 -152.9(4) . . . . ?
B6 B1 B2 Br2 143.9(4) . . . . ?
B3 B1 B2 Br2 -116.2(5) . . . . ?
Br1 B1 B2 Br2 0.9(6) . . . . ?
C1B B2 B3 B5 99.1(5) . . . . ?
B7 B2 B3 B5 38.2(4) . . . . ?
B1 B2 B3 B5 137.9(4) . . . . ?
Br2 B2 B3 B5 -116.4(5) . . . . ?
C1B B2 B3 B8 61.5(5) . . . . ?
B5 B2 B3 B8 -37.6(4) . . . . ?
B7 B2 B3 B8 0.6(6) . . . . ?
B1 B2 B3 B8 100.4(5) . . . . ?
Br2 B2 B3 B8 -154.0(4) . . . . ?
C1B B2 B3 B4 -2.1(6) . . . . ?
B5 B2 B3 B4 -101.2(5) . . . . ?
B7 B2 B3 B4 -63.1(6) . . . . ?
B1 B2 B3 B4 36.7(4) . . . . ?
Br2 B2 B3 B4 142.4(5) . . . . ?
C1B B2 B3 B1 -38.8(4) . . . . ?
B5 B2 B3 B1 -137.9(4) . . . . ?
B7 B2 B3 B1 -99.8(5) . . . . ?
Br2 B2 B3 B1 105.6(5) . . . . ?
C1B B2 B3 Br3 -148.6(4) . . . . ?
B5 B2 B3 Br3 112.3(5) . . . . ?
B7 B2 B3 Br3 150.5(4) . . . . ?
B1 B2 B3 Br3 -109.8(5) . . . . ?
Br2 B2 B3 Br3 -4.1(8) . . . . ?
C1B B1 B3 B5 1.7(5) . . . . ?
B4 B1 B3 B5 101.5(5) . . . . ?
B6 B1 B3 B5 62.9(5) . . . . ?
B2 B1 B3 B5 -37.3(4) . . . . ?
Br1 B1 B3 B5 -142.1(5) . . . . ?
C1B B1 B3 B2 39.0(4) . . . . ?
B4 B1 B3 B2 138.8(5) . . . . ?
B6 B1 B3 B2 100.1(5) . . . . ?
Br1 B1 B3 B2 -104.9(5) . . . . ?
C1B B1 B3 B8 -62.0(5) . . . . ?
B4 B1 B3 B8 37.8(4) . . . . ?
B6 B1 B3 B8 -0.9(6) . . . . ?
B2 B1 B3 B8 -101.0(5) . . . . ?
Br1 B1 B3 B8 154.1(4) . . . . ?
C1B B1 B3 B4 -99.8(5) . . . . ?
B6 B1 B3 B4 -38.7(4) . . . . ?
B2 B1 B3 B4 -138.8(5) . . . . ?
Br1 B1 B3 B4 116.3(5) . . . . ?
C1B B1 B3 Br3 150.6(4) . . . . ?
B4 B1 B3 Br3 -109.6(5) . . . . ?
B6 B1 B3 Br3 -148.3(4) . . . . ?
B2 B1 B3 Br3 111.6(5) . . . . ?
Br1 B1 B3 Br3 6.7(7) . . . . ?
C1B B1 B4 B6 -39.6(4) . . . . ?
B3 B1 B4 B6 -136.5(5) . . . . ?
B2 B1 B4 B6 -100.6(5) . . . . ?
Br1 B1 B4 B6 108.4(5) . . . . ?
C1B B1 B4 B8 59.2(5) . . . . ?
B6 B1 B4 B8 98.8(5) . . . . ?
B3 B1 B4 B8 -37.7(4) . . . . ?
B2 B1 B4 B8 -1.7(5) . . . . ?
Br1 B1 B4 B8 -152.7(4) . . . . ?
C1B B1 B4 B3 96.9(5) . . . . ?
B6 B1 B4 B3 136.5(5) . . . . ?
B2 B1 B4 B3 35.9(4) . . . . ?
Br1 B1 B4 B3 -115.1(5) . . . . ?
C1B B1 B4 B10 -4.1(6) . . . . ?
B6 B1 B4 B10 35.6(4) . . . . ?
B3 B1 B4 B10 -100.9(5) . . . . ?
B2 B1 B4 B10 -65.0(5) . . . . ?
Br1 B1 B4 B10 144.0(4) . . . . ?
C1B B1 B4 Br4 -151.2(4) . . . . ?
B6 B1 B4 Br4 -111.5(5) . . . . ?
B3 B1 B4 Br4 112.0(5) . . . . ?
B2 B1 B4 Br4 147.9(4) . . . . ?
Br1 B1 B4 Br4 -3.1(7) . . . . ?
B5 B3 B4 B1 -100.5(5) . . . . ?
B2 B3 B4 B1 -37.7(5) . . . . ?
B8 B3 B4 B1 -137.5(4) . . . . ?
Br3 B3 B4 B1 109.1(5) . . . . ?
B5 B3 B4 B6 -61.7(6) . . . . ?
B2 B3 B4 B6 1.1(6) . . . . ?
B8 B3 B4 B6 -98.7(5) . . . . ?
B1 B3 B4 B6 38.9(4) . . . . ?
Br3 B3 B4 B6 147.9(4) . . . . ?
B5 B3 B4 B8 37.0(4) . . . . ?
B2 B3 B4 B8 99.8(5) . . . . ?
B1 B3 B4 B8 137.5(4) . . . . ?
Br3 B3 B4 B8 -113.4(5) . . . . ?
B5 B3 B4 B10 0.2(6) . . . . ?
B2 B3 B4 B10 63.0(6) . . . . ?
B8 B3 B4 B10 -36.8(4) . . . . ?
B1 B3 B4 B10 100.7(5) . . . . ?
Br3 B3 B4 B10 -150.2(4) . . . . ?
B5 B3 B4 Br4 148.5(4) . . . . ?
B2 B3 B4 Br4 -148.7(4) . . . . ?
B8 B3 B4 Br4 111.5(5) . . . . ?
B1 B3 B4 Br4 -110.9(5) . . . . ?
Br3 B3 B4 Br4 -1.9(7) . . . . ?
C1B B2 B5 B3 -97.9(5) . . . . ?
B7 B2 B5 B3 -137.8(4) . . . . ?
B1 B2 B5 B3 -37.6(4) . . . . ?
Br2 B2 B5 B3 113.3(5) . . . . ?
C1B B2 B5 B7 39.9(4) . . . . ?
B3 B2 B5 B7 137.8(4) . . . . ?
B1 B2 B5 B7 100.2(5) . . . . ?
Br2 B2 B5 B7 -108.9(6) . . . . ?
C1B B2 B5 B8 -60.1(5) . . . . ?
B7 B2 B5 B8 -100.0(5) . . . . ?
B3 B2 B5 B8 37.8(4) . . . . ?
B1 B2 B5 B8 0.2(6) . . . . ?
Br2 B2 B5 B8 151.2(4) . . . . ?
C1B B2 B5 B11 3.4(6) . . . . ?
B7 B2 B5 B11 -36.5(4) . . . . ?
B3 B2 B5 B11 101.3(5) . . . . ?
B1 B2 B5 B11 63.8(5) . . . . ?
Br2 B2 B5 B11 -145.3(4) . . . . ?
C1B B2 B5 Br5 151.7(4) . . . . ?
B7 B2 B5 Br5 111.8(5) . . . . ?
B3 B2 B5 Br5 -110.3(5) . . . . ?
B1 B2 B5 Br5 -147.9(4) . . . . ?
Br2 B2 B5 Br5 3.0(7) . . . . ?
B8 B3 B5 B2 138.0(4) . . . . ?
B4 B3 B5 B2 101.2(5) . . . . ?
B1 B3 B5 B2 38.4(4) . . . . ?
Br3 B3 B5 B2 -109.4(5) . . . . ?
B2 B3 B5 B7 -38.0(4) . . . . ?
B8 B3 B5 B7 100.0(4) . . . . ?
B4 B3 B5 B7 63.1(5) . . . . ?
B1 B3 B5 B7 0.3(6) . . . . ?
Br3 B3 B5 B7 -147.4(4) . . . . ?
B2 B3 B5 B8 -138.0(4) . . . . ?
B4 B3 B5 B8 -36.9(4) . . . . ?
B1 B3 B5 B8 -99.7(5) . . . . ?
Br3 B3 B5 B8 112.6(5) . . . . ?
B2 B3 B5 B11 -101.7(4) . . . . ?
B8 B3 B5 B11 36.4(4) . . . . ?
B4 B3 B5 B11 -0.5(6) . . . . ?
B1 B3 B5 B11 -63.3(5) . . . . ?
Br3 B3 B5 B11 148.9(4) . . . . ?
B2 B3 B5 Br5 109.7(5) . . . . ?
B8 B3 B5 Br5 -112.3(5) . . . . ?
B4 B3 B5 Br5 -149.1(4) . . . . ?
B1 B3 B5 Br5 148.1(4) . . . . ?
Br3 B3 B5 Br5 0.3(7) . . . . ?
B7 C1B B6 B10 3.3(6) . . . . ?
B9 C1B B6 B10 40.1(4) . . . . ?
B1 C1B B6 B10 -103.6(5) . . . . ?
B2 C1B B6 B10 -65.5(6) . . . . ?
B7 C1B B6 B9 -36.8(4) . . . . ?
B1 C1B B6 B9 -143.6(4) . . . . ?
B2 C1B B6 B9 -105.5(5) . . . . ?
B7 C1B B6 B4 66.9(6) . . . . ?
B9 C1B B6 B4 103.7(5) . . . . ?
B1 C1B B6 B4 -39.9(4) . . . . ?
B2 C1B B6 B4 -1.9(6) . . . . ?
B7 C1B B6 B1 106.8(5) . . . . ?
B9 C1B B6 B1 143.6(4) . . . . ?
B2 C1B B6 B1 38.1(5) . . . . ?
B7 C1B B6 Br6 -146.4(4) . . . . ?
B9 C1B B6 Br6 -109.6(5) . . . . ?
B1 C1B B6 Br6 106.8(5) . . . . ?
B2 C1B B6 Br6 144.9(4) . . . . ?
B1 B4 B6 C1B 39.5(4) . . . . ?
B8 B4 B6 C1B -62.1(5) . . . . ?
B3 B4 B6 C1B 0.4(6) . . . . ?
B10 B4 B6 C1B -100.0(5) . . . . ?
Br4 B4 B6 C1B 150.2(4) . . . . ?
B1 B4 B6 B10 139.5(5) . . . . ?
B8 B4 B6 B10 37.8(4) . . . . ?
B3 B4 B6 B10 100.3(5) . . . . ?
Br4 B4 B6 B10 -109.8(5) . . . . ?
B1 B4 B6 B9 100.7(5) . . . . ?
B8 B4 B6 B9 -1.0(6) . . . . ?
B3 B4 B6 B9 61.5(6) . . . . ?
B10 B4 B6 B9 -38.8(4) . . . . ?
Br4 B4 B6 B9 -148.6(4) . . . . ?
B8 B4 B6 B1 -101.6(5) . . . . ?
B3 B4 B6 B1 -39.1(5) . . . . ?
B10 B4 B6 B1 -139.5(5) . . . . ?
Br4 B4 B6 B1 110.7(5) . . . . ?
B1 B4 B6 Br6 -106.8(5) . . . . ?
B8 B4 B6 Br6 151.6(4) . . . . ?
B3 B4 B6 Br6 -145.9(4) . . . . ?
B10 B4 B6 Br6 113.8(5) . . . . ?
Br4 B4 B6 Br6 4.0(7) . . . . ?
B4 B1 B6 C1B -133.9(5) . . . . ?
B3 B1 B6 C1B -95.3(5) . . . . ?
B2 B1 B6 C1B -33.8(4) . . . . ?
Br1 B1 B6 C1B 108.1(5) . . . . ?
C1B B1 B6 B10 96.8(5) . . . . ?
B4 B1 B6 B10 -37.1(4) . . . . ?
B3 B1 B6 B10 1.5(6) . . . . ?
B2 B1 B6 B10 63.0(5) . . . . ?
Br1 B1 B6 B10 -155.1(4) . . . . ?
C1B B1 B6 B9 32.2(4) . . . . ?
B4 B1 B6 B9 -101.8(5) . . . . ?
B3 B1 B6 B9 -63.1(5) . . . . ?
B2 B1 B6 B9 -1.6(5) . . . . ?
Br1 B1 B6 B9 140.3(4) . . . . ?
C1B B1 B6 B4 133.9(5) . . . . ?
B3 B1 B6 B4 38.6(4) . . . . ?
B2 B1 B6 B4 100.1(5) . . . . ?
Br1 B1 B6 B4 -117.9(5) . . . . ?
C1B B1 B6 Br6 -112.2(4) . . . . ?
B4 B1 B6 Br6 113.8(5) . . . . ?
B3 B1 B6 Br6 152.5(4) . . . . ?
B2 B1 B6 Br6 -146.0(4) . . . . ?
Br1 B1 B6 Br6 -4.1(6) . . . . ?
B9 C1B B7 B2 -142.4(4) . . . . ?
B1 C1B B7 B2 -36.4(4) . . . . ?
B6 C1B B7 B2 -106.0(5) . . . . ?
B9 C1B B7 B5 -102.4(4) . . . . ?
B1 C1B B7 B5 3.6(6) . . . . ?
B6 C1B B7 B5 -65.9(5) . . . . ?
B2 C1B B7 B5 40.0(4) . . . . ?
B9 C1B B7 B11 -39.8(4) . . . . ?
B1 C1B B7 B11 66.2(5) . . . . ?
B6 C1B B7 B11 -3.4(6) . . . . ?
B2 C1B B7 B11 102.6(4) . . . . ?
B1 C1B B7 B9 106.0(5) . . . . ?
B6 C1B B7 B9 36.4(4) . . . . ?
B2 C1B B7 B9 142.4(4) . . . . ?
B9 C1B B7 Br7 108.6(5) . . . . ?
B1 C1B B7 Br7 -145.4(4) . . . . ?
B6 C1B B7 Br7 145.1(4) . . . . ?
B2 C1B B7 Br7 -109.0(5) . . . . ?
B5 B2 B7 C1B 133.2(4) . . . . ?
B3 B2 B7 C1B 95.4(5) . . . . ?
B1 B2 B7 C1B 32.0(4) . . . . ?
Br2 B2 B7 C1B -108.8(5) . . . . ?
C1B B2 B7 B5 -133.2(4) . . . . ?
B3 B2 B7 B5 -37.8(4) . . . . ?
B1 B2 B7 B5 -101.2(5) . . . . ?
Br2 B2 B7 B5 117.9(5) . . . . ?
C1B B2 B7 B11 -96.8(5) . . . . ?
B5 B2 B7 B11 36.5(4) . . . . ?
B3 B2 B7 B11 -1.3(6) . . . . ?
B1 B2 B7 B11 -64.8(5) . . . . ?
Br2 B2 B7 B11 154.4(4) . . . . ?
C1B B2 B7 B9 -33.3(4) . . . . ?
B5 B2 B7 B9 99.9(5) . . . . ?
B3 B2 B7 B9 62.1(5) . . . . ?
B1 B2 B7 B9 -1.3(5) . . . . ?
Br2 B2 B7 B9 -142.1(4) . . . . ?
C1B B2 B7 Br7 111.0(5) . . . . ?
B5 B2 B7 Br7 -115.8(5) . . . . ?
B3 B2 B7 Br7 -153.6(4) . . . . ?
B1 B2 B7 Br7 143.0(4) . . . . ?
Br2 B2 B7 Br7 2.2(6) . . . . ?
B2 B5 B7 C1B -40.5(4) . . . . ?
B3 B5 B7 C1B -2.2(5) . . . . ?
B8 B5 B7 C1B 61.5(5) . . . . ?
B11 B5 B7 C1B 98.9(5) . . . . ?
Br5 B5 B7 C1B -149.4(4) . . . . ?
B3 B5 B7 B2 38.3(4) . . . . ?
B8 B5 B7 B2 102.1(5) . . . . ?
B11 B5 B7 B2 139.4(5) . . . . ?
Br5 B5 B7 B2 -108.9(5) . . . . ?
B2 B5 B7 B11 -139.4(5) . . . . ?
B3 B5 B7 B11 -101.1(5) . . . . ?
B8 B5 B7 B11 -37.4(4) . . . . ?
Br5 B5 B7 B11 111.7(5) . . . . ?
B2 B5 B7 B9 -101.5(5) . . . . ?
B3 B5 B7 B9 -63.2(6) . . . . ?
B8 B5 B7 B9 0.5(6) . . . . ?
B11 B5 B7 B9 37.9(4) . . . . ?
Br5 B5 B7 B9 149.6(4) . . . . ?
B2 B5 B7 Br7 106.7(5) . . . . ?
B3 B5 B7 Br7 145.0(4) . . . . ?
B8 B5 B7 Br7 -151.2(5) . . . . ?
B11 B5 B7 Br7 -113.8(6) . . . . ?
Br5 B5 B7 Br7 -2.1(7) . . . . ?
B5 B3 B8 B11 -36.6(4) . . . . ?
B2 B3 B8 B11 0.4(6) . . . . ?
B4 B3 B8 B11 102.5(5) . . . . ?
B1 B3 B8 B11 65.2(5) . . . . ?
Br3 B3 B8 B11 -148.7(4) . . . . ?
B2 B3 B8 B5 37.0(4) . . . . ?
B4 B3 B8 B5 139.1(4) . . . . ?
B1 B3 B8 B5 101.8(5) . . . . ?
Br3 B3 B8 B5 -112.1(5) . . . . ?
B5 B3 B8 B4 -139.1(4) . . . . ?
B2 B3 B8 B4 -102.1(5) . . . . ?
B1 B3 B8 B4 -37.3(4) . . . . ?
Br3 B3 B8 B4 108.7(5) . . . . ?
B5 B3 B8 B10 -101.8(5) . . . . ?
B2 B3 B8 B10 -64.8(6) . . . . ?
B4 B3 B8 B10 37.4(4) . . . . ?
B1 B3 B8 B10 0.0(6) . . . . ?
Br3 B3 B8 B10 146.1(4) . . . . ?
B5 B3 B8 Br8 110.9(5) . . . . ?
B2 B3 B8 Br8 147.9(4) . . . . ?
B4 B3 B8 Br8 -110.0(5) . . . . ?
B1 B3 B8 Br8 -147.3(4) . . . . ?
Br3 B3 B8 Br8 -1.2(7) . . . . ?
B2 B5 B8 B3 -38.1(4) . . . . ?
B7 B5 B8 B3 -102.0(5) . . . . ?
B11 B5 B8 B3 -139.4(5) . . . . ?
Br5 B5 B8 B3 109.1(5) . . . . ?
B2 B5 B8 B11 101.3(5) . . . . ?
B3 B5 B8 B11 139.4(5) . . . . ?
B7 B5 B8 B11 37.5(4) . . . . ?
Br5 B5 B8 B11 -111.4(5) . . . . ?
B2 B5 B8 B4 -1.3(6) . . . . ?
B3 B5 B8 B4 36.8(4) . . . . ?
B7 B5 B8 B4 -65.2(6) . . . . ?
B11 B5 B8 B4 -102.6(5) . . . . ?
Br5 B5 B8 B4 146.0(4) . . . . ?
B2 B5 B8 B10 62.9(6) . . . . ?
B3 B5 B8 B10 101.0(5) . . . . ?
B7 B5 B8 B10 -0.9(6) . . . . ?
B11 B5 B8 B10 -38.4(5) . . . . ?
Br5 B5 B8 B10 -149.8(4) . . . . ?
B2 B5 B8 Br8 -149.4(4) . . . . ?
B3 B5 B8 Br8 -111.2(5) . . . . ?
B7 B5 B8 Br8 146.8(4) . . . . ?
B11 B5 B8 Br8 109.3(5) . . . . ?
Br5 B5 B8 Br8 -2.1(7) . . . . ?
B1 B4 B8 B3 38.2(4) . . . . ?
B6 B4 B8 B3 101.5(5) . . . . ?
B10 B4 B8 B3 138.7(4) . . . . ?
Br4 B4 B8 B3 -111.0(5) . . . . ?
B1 B4 B8 B11 -62.4(5) . . . . ?
B6 B4 B8 B11 0.9(6) . . . . ?
B3 B4 B8 B11 -100.6(5) . . . . ?
B10 B4 B8 B11 38.1(4) . . . . ?
Br4 B4 B8 B11 148.4(4) . . . . ?
B1 B4 B8 B5 1.9(5) . . . . ?
B6 B4 B8 B5 65.1(5) . . . . ?
B3 B4 B8 B5 -36.4(4) . . . . ?
B10 B4 B8 B5 102.4(4) . . . . ?
Br4 B4 B8 B5 -147.4(4) . . . . ?
B1 B4 B8 B10 -100.5(4) . . . . ?
B6 B4 B8 B10 -37.2(4) . . . . ?
B3 B4 B8 B10 -138.7(4) . . . . ?
Br4 B4 B8 B10 110.3(5) . . . . ?
B1 B4 B8 Br8 150.4(4) . . . . ?
B6 B4 B8 Br8 -146.4(4) . . . . ?
B3 B4 B8 Br8 112.1(5) . . . . ?
B10 B4 B8 Br8 -109.2(5) . . . . ?
Br4 B4 B8 Br8 1.1(7) . . . . ?
B7 C1B B9 B6 142.4(4) . . . . ?
B1 C1B B9 B6 35.2(4) . . . . ?
B2 C1B B9 B6 106.3(5) . . . . ?
B7 C1B B9 B11 39.7(4) . . . . ?
B1 C1B B9 B11 -67.4(6) . . . . ?
B6 C1B B9 B11 -102.7(4) . . . . ?
B2 C1B B9 B11 3.6(6) . . . . ?
B7 C1B B9 B10 103.3(4) . . . . ?
B1 C1B B9 B10 -3.8(6) . . . . ?
B6 C1B B9 B10 -39.0(4) . . . . ?
B2 C1B B9 B10 67.2(6) . . . . ?
B1 C1B B9 B7 -107.1(5) . . . . ?
B6 C1B B9 B7 -142.4(4) . . . . ?
B2 C1B B9 B7 -36.1(4) . . . . ?
B7 C1B B9 Br9 -108.7(5) . . . . ?
B1 C1B B9 Br9 144.1(4) . . . . ?
B6 C1B B9 Br9 108.9(5) . . . . ?
B2 C1B B9 Br9 -144.8(4) . . . . ?
B10 B6 B9 C1B -134.7(4) . . . . ?
B4 B6 B9 C1B -95.7(4) . . . . ?
B1 B6 B9 C1B -32.3(4) . . . . ?
Br6 B6 B9 C1B 111.1(5) . . . . ?
C1B B6 B9 B11 96.4(4) . . . . ?
B10 B6 B9 B11 -38.3(4) . . . . ?
B4 B6 B9 B11 0.7(6) . . . . ?
B1 B6 B9 B11 64.1(5) . . . . ?
Br6 B6 B9 B11 -152.5(4) . . . . ?
C1B B6 B9 B10 134.7(4) . . . . ?
B4 B6 B9 B10 39.0(4) . . . . ?
B1 B6 B9 B10 102.4(4) . . . . ?
Br6 B6 B9 B10 -114.2(5) . . . . ?
C1B B6 B9 B7 33.2(4) . . . . ?
B10 B6 B9 B7 -101.5(4) . . . . ?
B4 B6 B9 B7 -62.5(5) . . . . ?
B1 B6 B9 B7 0.9(6) . . . . ?
Br6 B6 B9 B7 144.3(4) . . . . ?
C1B B6 B9 Br9 -110.4(5) . . . . ?
B10 B6 B9 Br9 114.9(5) . . . . ?
B4 B6 B9 Br9 153.9(4) . . . . ?
B1 B6 B9 Br9 -142.7(4) . . . . ?
Br6 B6 B9 Br9 0.7(7) . . . . ?
B2 B7 B9 C1B 33.8(4) . . . . ?
B5 B7 B9 C1B 96.1(5) . . . . ?
B11 B7 B9 C1B 134.3(4) . . . . ?
Br7 B7 B9 C1B -110.4(5) . . . . ?
C1B B7 B9 B6 -33.5(4) . . . . ?
B2 B7 B9 B6 0.3(6) . . . . ?
B5 B7 B9 B6 62.6(6) . . . . ?
B11 B7 B9 B6 100.7(5) . . . . ?
Br7 B7 B9 B6 -143.9(4) . . . . ?
C1B B7 B9 B11 -134.3(4) . . . . ?
B2 B7 B9 B11 -100.4(5) . . . . ?
B5 B7 B9 B11 -38.1(4) . . . . ?
Br7 B7 B9 B11 115.4(5) . . . . ?
C1B B7 B9 B10 -96.1(5) . . . . ?
B2 B7 B9 B10 -62.2(6) . . . . ?
B5 B7 B9 B10 0.1(6) . . . . ?
B11 B7 B9 B10 38.2(5) . . . . ?
Br7 B7 B9 B10 153.5(4) . . . . ?
C1B B7 B9 Br9 110.0(5) . . . . ?
B2 B7 B9 Br9 143.8(4) . . . . ?
B5 B7 B9 Br9 -153.9(4) . . . . ?
B11 B7 B9 Br9 -115.8(5) . . . . ?
Br7 B7 B9 Br9 -0.4(7) . . . . ?
C1B B6 B10 B9 -39.0(4) . . . . ?
B4 B6 B10 B9 -137.3(4) . . . . ?
B1 B6 B10 B9 -100.8(5) . . . . ?
Br6 B6 B10 B9 110.0(5) . . . . ?
C1B B6 B10 B8 60.3(5) . . . . ?
B9 B6 B10 B8 99.3(5) . . . . ?
B4 B6 B10 B8 -38.0(4) . . . . ?
B1 B6 B10 B8 -1.5(6) . . . . ?
Br6 B6 B10 B8 -150.7(4) . . . . ?
C1B B6 B10 B4 98.3(4) . . . . ?
B9 B6 B10 B4 137.3(4) . . . . ?
B1 B6 B10 B4 36.5(4) . . . . ?
Br6 B6 B10 B4 -112.7(5) . . . . ?
C1B B6 B10 B11 -1.7(5) . . . . ?
B9 B6 B10 B11 37.2(4) . . . . ?
B4 B6 B10 B11 -100.0(4) . . . . ?
B1 B6 B10 B11 -63.5(5) . . . . ?
Br6 B6 B10 B11 147.2(4) . . . . ?
C1B B6 B10 Br10 -149.9(4) . . . . ?
B9 B6 B10 Br10 -110.9(5) . . . . ?
B4 B6 B10 Br10 111.8(5) . . . . ?
B1 B6 B10 Br10 148.3(4) . . . . ?
Br6 B6 B10 Br10 -0.9(7) . . . . ?
C1B B9 B10 B6 39.2(4) . . . . ?
B11 B9 B10 B6 137.8(4) . . . . ?
B7 B9 B10 B6 100.3(5) . . . . ?
Br9 B9 B10 B6 -107.2(5) . . . . ?
C1B B9 B10 B8 -61.7(5) . . . . ?
B6 B9 B10 B8 -100.9(5) . . . . ?
B11 B9 B10 B8 36.9(4) . . . . ?
B7 B9 B10 B8 -0.6(6) . . . . ?
Br9 B9 B10 B8 151.9(5) . . . . ?
C1B B9 B10 B4 0.9(6) . . . . ?
B6 B9 B10 B4 -38.2(4) . . . . ?
B11 B9 B10 B4 99.6(5) . . . . ?
B7 B9 B10 B4 62.1(6) . . . . ?
Br9 B9 B10 B4 -145.4(4) . . . . ?
C1B B9 B10 B11 -98.6(5) . . . . ?
B6 B9 B10 B11 -137.8(4) . . . . ?
B7 B9 B10 B11 -37.5(4) . . . . ?
Br9 B9 B10 B11 115.0(6) . . . . ?
C1B B9 B10 Br10 152.0(4) . . . . ?
B6 B9 B10 Br10 112.8(5) . . . . ?
B11 B9 B10 Br10 -109.3(5) . . . . ?
B7 B9 B10 Br10 -146.8(4) . . . . ?
Br9 B9 B10 Br10 5.7(8) . . . . ?
B3 B8 B10 B6 0.9(6) . . . . ?
B11 B8 B10 B6 -100.3(5) . . . . ?
B5 B8 B10 B6 -62.3(6) . . . . ?
B4 B8 B10 B6 38.2(4) . . . . ?
Br8 B8 B10 B6 149.1(4) . . . . ?
B3 B8 B10 B9 64.2(6) . . . . ?
B11 B8 B10 B9 -37.0(4) . . . . ?
B5 B8 B10 B9 1.0(6) . . . . ?
B4 B8 B10 B9 101.5(5) . . . . ?
Br8 B8 B10 B9 -147.6(4) . . . . ?
B3 B8 B10 B4 -37.3(4) . . . . ?
B11 B8 B10 B4 -138.5(4) . . . . ?
B5 B8 B10 B4 -100.5(5) . . . . ?
Br8 B8 B10 B4 110.9(5) . . . . ?
B3 B8 B10 B11 101.2(5) . . . . ?
B5 B8 B10 B11 38.0(4) . . . . ?
B4 B8 B10 B11 138.5(4) . . . . ?
Br8 B8 B10 B11 -110.6(5) . . . . ?
B3 B8 B10 Br10 -149.5(4) . . . . ?
B11 B8 B10 Br10 109.3(5) . . . . ?
B5 B8 B10 Br10 147.3(4) . . . . ?
B4 B8 B10 Br10 -112.1(5) . . . . ?
Br8 B8 B10 Br10 -1.2(7) . . . . ?
B1 B4 B10 B6 -36.3(4) . . . . ?
B8 B4 B10 B6 -137.1(5) . . . . ?
B3 B4 B10 B6 -100.5(5) . . . . ?
Br4 B4 B10 B6 110.9(5) . . . . ?
B1 B4 B10 B9 2.0(6) . . . . ?
B6 B4 B10 B9 38.3(4) . . . . ?
B8 B4 B10 B9 -98.8(5) . . . . ?
B3 B4 B10 B9 -62.2(5) . . . . ?
Br4 B4 B10 B9 149.2(4) . . . . ?
B1 B4 B10 B8 100.8(5) . . . . ?
B6 B4 B10 B8 137.1(5) . . . . ?
B3 B4 B10 B8 36.7(4) . . . . ?
Br4 B4 B10 B8 -112.0(5) . . . . ?
B1 B4 B10 B11 64.4(5) . . . . ?
B6 B4 B10 B11 100.7(5) . . . . ?
B8 B4 B10 B11 -36.4(4) . . . . ?
B3 B4 B10 B11 0.3(5) . . . . ?
Br4 B4 B10 B11 -148.4(4) . . . . ?
B1 B4 B10 Br10 -148.9(4) . . . . ?
B6 B4 B10 Br10 -112.6(5) . . . . ?
B8 B4 B10 Br10 110.3(5) . . . . ?
B3 B4 B10 Br10 147.0(4) . . . . ?
Br4 B4 B10 Br10 -1.7(6) . . . . ?
B3 B8 B11 B7 -1.2(6) . . . . ?
B5 B8 B11 B7 -37.3(4) . . . . ?
B4 B8 B11 B7 63.1(5) . . . . ?
B10 B8 B11 B7 100.8(5) . . . . ?
Br8 B8 B11 B7 -149.5(4) . . . . ?
B3 B8 B11 B9 -64.7(5) . . . . ?
B5 B8 B11 B9 -100.8(5) . . . . ?
B4 B8 B11 B9 -0.5(6) . . . . ?
B10 B8 B11 B9 37.3(4) . . . . ?
Br8 B8 B11 B9 147.0(4) . . . . ?
B3 B8 B11 B5 36.1(4) . . . . ?
B4 B8 B11 B5 100.4(5) . . . . ?
B10 B8 B11 B5 138.1(5) . . . . ?
Br8 B8 B11 B5 -112.1(5) . . . . ?
B3 B8 B11 B10 -102.0(5) . . . . ?
B5 B8 B11 B10 -138.1(5) . . . . ?
B4 B8 B11 B10 -37.7(4) . . . . ?
Br8 B8 B11 B10 109.8(5) . . . . ?
B3 B8 B11 Br11 148.7(4) . . . . ?
B5 B8 B11 Br11 112.6(5) . . . . ?
B4 B8 B11 Br11 -147.0(4) . . . . ?
B10 B8 B11 Br11 -109.3(5) . . . . ?
Br8 B8 B11 Br11 0.4(7) . . . . ?
C1B B7 B11 B8 -61.0(5) . . . . ?
B2 B7 B11 B8 1.6(6) . . . . ?
B5 B7 B11 B8 37.4(4) . . . . ?
B9 B7 B11 B8 -100.1(5) . . . . ?
Br7 B7 B11 B8 152.1(4) . . . . ?
C1B B7 B11 B9 39.1(4) . . . . ?
B2 B7 B11 B9 101.6(5) . . . . ?
B5 B7 B11 B9 137.4(5) . . . . ?
Br7 B7 B11 B9 -107.8(5) . . . . ?
C1B B7 B11 B5 -98.3(5) . . . . ?
B2 B7 B11 B5 -35.8(4) . . . . ?
B9 B7 B11 B5 -137.4(5) . . . . ?
Br7 B7 B11 B5 114.7(5) . . . . ?
C1B B7 B11 B10 2.0(5) . . . . ?
B2 B7 B11 B10 64.6(5) . . . . ?
B5 B7 B11 B10 100.4(5) . . . . ?
B9 B7 B11 B10 -37.1(4) . . . . ?
Br7 B7 B11 B10 -144.9(4) . . . . ?
C1B B7 B11 Br11 147.3(4) . . . . ?
B2 B7 B11 Br11 -150.2(4) . . . . ?
B5 B7 B11 Br11 -114.4(5) . . . . ?
B9 B7 B11 Br11 108.2(5) . . . . ?
Br7 B7 B11 Br11 0.3(6) . . . . ?
C1B B9 B11 B8 61.8(5) . . . . ?
B6 B9 B11 B8 -0.2(6) . . . . ?
B10 B9 B11 B8 -37.4(4) . . . . ?
B7 B9 B11 B8 100.8(5) . . . . ?
Br9 B9 B11 B8 -151.6(4) . . . . ?
C1B B9 B11 B7 -39.0(4) . . . . ?
B6 B9 B11 B7 -100.9(5) . . . . ?
B10 B9 B11 B7 -138.2(5) . . . . ?
Br9 B9 B11 B7 107.6(5) . . . . ?
C1B B9 B11 B5 -1.2(6) . . . . ?
B6 B9 B11 B5 -63.1(5) . . . . ?
B10 B9 B11 B5 -100.4(5) . . . . ?
B7 B9 B11 B5 37.8(4) . . . . ?
Br9 B9 B11 B5 145.4(4) . . . . ?
C1B B9 B11 B10 99.2(5) . . . . ?
B6 B9 B11 B10 37.2(4) . . . . ?
B7 B9 B11 B10 138.2(5) . . . . ?
Br9 B9 B11 B10 -114.2(5) . . . . ?
C1B B9 B11 Br11 -149.1(4) . . . . ?
B6 B9 B11 Br11 149.0(4) . . . . ?
B10 B9 B11 Br11 111.7(5) . . . . ?
B7 B9 B11 Br11 -110.1(5) . . . . ?
Br9 B9 B11 Br11 -2.5(7) . . . . ?
B2 B5 B11 B8 -101.3(5) . . . . ?
B3 B5 B11 B8 -36.6(4) . . . . ?
B7 B5 B11 B8 -137.9(5) . . . . ?
Br5 B5 B11 B8 111.3(5) . . . . ?
B2 B5 B11 B7 36.7(4) . . . . ?
B3 B5 B11 B7 101.4(5) . . . . ?
B8 B5 B11 B7 137.9(5) . . . . ?
Br5 B5 B11 B7 -110.8(5) . . . . ?
B2 B5 B11 B9 -1.4(6) . . . . ?
B3 B5 B11 B9 63.3(5) . . . . ?
B7 B5 B11 B9 -38.1(4) . . . . ?
B8 B5 B11 B9 99.9(5) . . . . ?
Br5 B5 B11 B9 -148.8(4) . . . . ?
B2 B5 B11 B10 -64.0(5) . . . . ?
B3 B5 B11 B10 0.7(5) . . . . ?
B7 B5 B11 B10 -100.7(5) . . . . ?
B8 B5 B11 B10 37.2(4) . . . . ?
Br5 B5 B11 B10 148.5(4) . . . . ?
B2 B5 B11 Br11 144.4(4) . . . . ?
B3 B5 B11 Br11 -150.9(4) . . . . ?
B7 B5 B11 Br11 107.7(5) . . . . ?
B8 B5 B11 Br11 -114.3(5) . . . . ?
Br5 B5 B11 Br11 -3.1(6) . . . . ?
B6 B10 B11 B8 100.1(5) . . . . ?
B9 B10 B11 B8 137.8(5) . . . . ?
B4 B10 B11 B8 36.7(4) . . . . ?
Br10 B10 B11 B8 -110.8(5) . . . . ?
B6 B10 B11 B7 -0.2(5) . . . . ?
B9 B10 B11 B7 37.5(4) . . . . ?
B8 B10 B11 B7 -100.3(5) . . . . ?
B4 B10 B11 B7 -63.6(5) . . . . ?
Br10 B10 B11 B7 148.9(4) . . . . ?
B6 B10 B11 B9 -37.7(4) . . . . ?
B8 B10 B11 B9 -137.8(5) . . . . ?
B4 B10 B11 B9 -101.0(5) . . . . ?
Br10 B10 B11 B9 111.4(5) . . . . ?
B6 B10 B11 B5 62.8(5) . . . . ?
B9 B10 B11 B5 100.5(5) . . . . ?
B8 B10 B11 B5 -37.3(4) . . . . ?
B4 B10 B11 B5 -0.6(5) . . . . ?
Br10 B10 B11 B5 -148.1(4) . . . . ?
B6 B10 B11 Br11 -144.8(4) . . . . ?
B9 B10 B11 Br11 -107.1(5) . . . . ?
B8 B10 B11 Br11 115.2(5) . . . . ?
B4 B10 B11 Br11 151.9(4) . . . . ?
Br10 B10 B11 Br11 4.3(6) . . . . ?
C14 C1 C2 C7 149.6(6) . . . . ?
C8 C1 C2 C7 -30.5(8) . . . . ?
C14 C1 C2 C3 -33.5(8) . . . . ?
C8 C1 C2 C3 146.4(5) . . . . ?
C7 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C3 C4 -175.7(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 177.0(6) . . . . ?
C5 C6 C7 C2 -1.3(9) . . . . ?
C14 C1 C8 C9 147.3(6) . . . . ?
C2 C1 C8 C9 -32.6(9) . . . . ?
C14 C1 C8 C13 -27.3(9) . . . . ?
C2 C1 C8 C13 152.8(6) . . . . ?
C13 C8 C9 C10 0.7(9) . . . . ?
C1 C8 C9 C10 -174.1(6) . . . . ?
C8 C9 C10 C11 -3.1(9) . . . . ?
C9 C10 C11 C12 2.8(10) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 C8 -2.4(10) . . . . ?
C9 C8 C13 C12 2.0(9) . . . . ?
C1 C8 C13 C12 176.8(6) . . . . ?
C8 C1 C14 C19 -34.7(8) . . . . ?
C2 C1 C14 C19 145.2(6) . . . . ?
C8 C1 C14 C15 145.7(6) . . . . ?
C2 C1 C14 C15 -34.4(8) . . . . ?
C19 C14 C15 C16 0.9(8) . . . . ?
C1 C14 C15 C16 -179.5(6) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
C16 C17 C18 C19 2.5(10) . . . . ?
C17 C18 C19 C14 -2.5(9) . . . . ?
C15 C14 C19 C18 0.8(8) . . . . ?
C1 C14 C19 C18 -178.8(5) . . . . ?
C6T C1T C2T C3T -0.1(9) . . . . ?
C7T C1T C2T C3T 179.6(6) . . . . ?
C1T C2T C3T C4T 0.1(10) . . . . ?
C2T C3T C4T C5T -0.4(11) . . . . ?
C3T C4T C5T C6T 0.8(12) . . . . ?
C4T C5T C6T C1T -0.7(11) . . . . ?
C2T C1T C6T C5T 0.4(10) . . . . ?
C7T C1T C6T C5T -179.3(7) . . . . ?
