#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:32:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178874 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/03/4110398.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_4110398
loop_
_publ_author_name
'Evgenii S. Stoyanov'
'Kee-Chan Kim'
'Christopher A. Reed'
_publ_section_title
;
 The Nature of the H3O+ Hydronium Ion in Benzene and Chlorinated
 Hydrocarbon Solvents. Conditions of Existence and Reinterpretation of
 Infrared Data
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1948
_journal_page_last               1958
_journal_paper_doi               10.1021/ja0551335
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C15 H28 B11 Br6 O'
_chemical_formula_weight         822.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 101.957(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.857(2)
_cell_length_b                   10.0744(13)
_cell_length_c                   19.014(2)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.41
_cell_volume                     2971.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16352
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    8.116
_exptl_absorpt_correction_T_max  0.4426
_exptl_absorpt_correction_T_min  0.1810
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      0
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0343
_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)+(0.0483P)²+4.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                3075
_reflns_number_total             3915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0551335rom20050728_013129.cif
_cod_data_source_block           cr611s
_cod_original_cell_volume        2971.5(7)
_cod_database_code               4110398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 0.0255(3) 0.0000 0.2496(3) 0.0330(10) Uani 1 2 d SD . .
H1 H -0.0297(7) 0.0000 0.2180(5) 0.040 Uiso 1 2 d SD . .
C2 C 0.0885(3) 0.1698(4) 0.1485(2) 0.0533(10) Uani 1 1 d . . .
H2A H 0.0353 0.1386 0.1169 0.080 Uiso 1 1 calc R . .
H2B H 0.1372 0.1558 0.1249 0.080 Uiso 1 1 calc R . .
H2C H 0.0832 0.2646 0.1583 0.080 Uiso 1 1 calc R . .
C3 C -0.0022(2) 0.2736(4) 0.2867(2) 0.0465(9) Uani 1 1 d . . .
H3A H -0.0573 0.2553 0.2539 0.070 Uiso 1 1 calc R . .
H3B H 0.0270 0.3468 0.2675 0.070 Uiso 1 1 calc R . .
H3C H -0.0127 0.2984 0.3340 0.070 Uiso 1 1 calc R . .
C4 C -0.0564(3) 0.0000 0.3715(3) 0.0443(12) Uani 1 2 d S . .
H4A H -0.1074 0.0000 0.3322 0.066 Uiso 1 2 calc SR . .
H4B H -0.0570 0.0794 0.4011 0.066 Uiso 0.50 1 calc PR . .
H4C H -0.0570 -0.0794 0.4011 0.066 Uiso 0.50 1 calc PR . .
B2 B 0.1040(2) 0.0900(4) 0.2213(2) 0.0330(8) Uani 1 1 d D . .
B3 B 0.0567(2) 0.1449(3) 0.2942(2) 0.0313(7) Uani 1 1 d D . .
B4 B 0.0270(3) 0.0000 0.3395(3) 0.0302(10) Uani 1 2 d SD . .
B5 B 0.1236(2) 0.0879(3) 0.37571(19) 0.0260(7) Uani 1 1 d . . .
B6 B 0.1700(2) 0.1419(3) 0.3036(2) 0.0282(7) Uani 1 1 d . . .
B7 B 0.1997(3) 0.0000 0.2590(3) 0.0276(10) Uani 1 2 d S . .
B8 B 0.2122(3) 0.0000 0.3539(3) 0.0274(10) Uani 1 2 d S . .
Br1 Br 0.13453(2) 0.18850(3) 0.465097(19) 0.03947(11) Uani 1 1 d . . .
Br2 Br 0.23748(3) 0.30627(3) 0.30951(2) 0.04490(12) Uani 1 1 d . . .
Br3 Br 0.29771(3) 0.0000 0.21142(3) 0.04192(14) Uani 1 2 d S . .
Br4 Br 0.32858(3) 0.0000 0.41451(3) 0.04017(14) Uani 1 2 d S . .
O1 O 0.3239(3) 0.0000 0.5778(2) 0.0507(10) Uani 1 2 d S A 5
H2W H 0.305(3) 0.077(4) 0.600(2) 0.061 Uiso 1 1 d . B 5
H3W H 0.315(4) 0.0000 0.525(4) 0.061 Uiso 1 2 d S C 5
C1S C 0.7954(4) 1.0000 0.1471(4) 0.0680(18) Uani 1 2 d SU . 1
H1S H 0.7729 1.0000 0.1897 0.082 Uiso 1 2 calc SR . 1
C2S C 0.8109(3) 0.8848(6) 0.1179(3) 0.0743(14) Uani 1 1 d U . 1
H2S H 0.7979 0.8037 0.1388 0.089 Uiso 1 1 calc R . 1
C3S C 0.8455(4) 0.8830(6) 0.0576(4) 0.0946(18) Uani 1 1 d U . 1
H3S H 0.8575 0.8010 0.0370 0.113 Uiso 1 1 calc R . 1
C4S C 0.8626(7) 1.0000 0.0277(5) 0.110(3) Uani 1 2 d SU . 1
H4S H 0.8864 1.0000 -0.0142 0.132 Uiso 1 2 calc SR . 1
C5S C 0.0874(6) 0.5000 0.0022(8) 0.122(4) Uani 1 2 d SU . 3
H5S H 0.1477 0.5000 0.0041 0.147 Uiso 1 2 calc SR . 3
C6S C 0.0575(8) 0.5000 0.0631(9) 0.126(4) Uani 1 2 d SU D 3
H6S H 0.0979 0.5000 0.1077 0.152 Uiso 1 2 calc SR D 3
C7S C -0.0295(7) 0.5000 0.0642(7) 0.123(4) Uani 1 2 d SU . 3
H7S H -0.0491 0.5000 0.1082 0.148 Uiso 1 2 calc SR . 3
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'
O O 0.0106 0.0060 '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
B4 C1 B3 63.8(2) . .
B4 C1 B3 63.8(2) . 6
B3 C1 B3 117.3(4) . 6
B4 C1 B2 117.0(3) . 6
B3 C1 B2 117.0(3) . 6
B3 C1 B2 63.3(2) 6 6
B4 C1 B2 117.0(3) . .
B3 C1 B2 63.3(2) . .
B3 C1 B2 117.0(3) 6 .
B2 C1 B2 63.9(3) 6 .
C2 B2 C1 123.6(3) . .
C2 B2 B6 125.6(3) . .
C1 B2 B6 102.3(3) . .
C2 B2 B7 125.3(3) . .
C1 B2 B7 102.5(2) . .
B6 B2 B7 59.9(2) . .
C2 B2 B3 120.4(3) . .
C1 B2 B3 58.2(2) . .
B6 B2 B3 59.4(2) . .
B7 B2 B3 107.6(3) . .
C2 B2 B2 120.7(2) . 6
C1 B2 B2 58.07(15) . 6
B6 B2 B2 107.19(16) . 6
B7 B2 B2 59.47(14) . 6
B3 B2 B2 107.94(16) . 6
C3 B3 C1 123.3(3) . .
C3 B3 B6 126.1(3) . .
C1 B3 B6 102.6(3) . .
C3 B3 B5 125.1(3) . .
C1 B3 B5 102.5(2) . .
B6 B3 B5 59.85(19) . .
C3 B3 B2 120.9(3) . .
C1 B3 B2 58.5(2) . .
B6 B3 B2 59.6(2) . .
B5 B3 B2 107.6(2) . .
C3 B3 B4 119.8(3) . .
C1 B3 B4 57.9(2) . .
B6 B3 B4 107.3(3) . .
B5 B3 B4 59.5(2) . .
B2 B3 B4 108.1(2) . .
C4 B4 C1 123.5(4) . .
C4 B4 B5 125.3(3) . .
C1 B4 B5 102.7(3) . .
C4 B4 B5 125.3(3) . 6
C1 B4 B5 102.7(3) . 6
B5 B4 B5 59.7(3) . 6
C4 B4 B3 120.6(2) . 6
C1 B4 B3 58.22(18) . 6
B5 B4 B3 107.4(3) . 6
B5 B4 B3 59.59(18) 6 6
C4 B4 B3 120.6(2) . .
C1 B4 B3 58.22(18) . .
B5 B4 B3 59.59(18) . .
B5 B4 B3 107.4(3) 6 .
B3 B4 B3 107.9(3) 6 .
B6 B5 B5 107.88(15) . 6
B6 B5 B4 108.3(3) . .
B5 B5 B4 60.15(13) 6 .
B6 B5 B8 59.9(2) . .
B5 B5 B8 60.17(13) 6 .
B4 B5 B8 108.6(2) . .
B6 B5 B3 59.7(2) . .
B5 B5 B3 108.79(15) 6 .
B4 B5 B3 60.9(2) . .
B8 B5 B3 108.3(3) . .
B6 B5 Br1 122.6(2) . .
B5 B5 Br1 121.21(10) 6 .
B4 B5 Br1 120.6(2) . .
B8 B5 Br1 121.9(2) . .
B3 B5 Br1 121.2(2) . .
B3 B6 B2 61.0(2) . .
B3 B6 B5 60.4(2) . .
B2 B6 B5 109.3(2) . .
B3 B6 B8 109.3(3) . .
B2 B6 B8 109.1(2) . .
B5 B6 B8 60.3(2) . .
B3 B6 B7 109.3(3) . .
B2 B6 B7 60.4(2) . .
B5 B6 B7 108.4(2) . .
B8 B6 B7 60.0(2) . .
B3 B6 Br2 121.5(2) . .
B2 B6 Br2 121.0(2) . .
B5 B6 Br2 121.6(2) . .
B8 B6 Br2 120.6(2) . .
B7 B6 Br2 120.8(2) . .
B8 B7 B6 59.95(19) . .
B8 B7 B6 59.95(19) . 6
B6 B7 B6 107.4(3) . 6
B8 B7 B2 108.4(3) . .
B6 B7 B2 59.68(19) . .
B6 B7 B2 108.3(3) 6 .
B8 B7 B2 108.4(3) . 6
B6 B7 B2 108.3(3) . 6
B6 B7 B2 59.68(19) 6 6
B2 B7 B2 61.1(3) . 6
B8 B7 Br3 122.6(3) . .
B6 B7 Br3 122.43(18) . .
B6 B7 Br3 122.43(18) 6 .
B2 B7 Br3 120.4(3) . .
B2 B7 Br3 120.4(3) 6 .
B6 B8 B6 107.5(3) . 6
B6 B8 B7 60.0(2) . .
B6 B8 B7 60.0(2) 6 .
B6 B8 B5 59.77(18) . .
B6 B8 B5 107.4(3) 6 .
B7 B8 B5 108.0(3) . .
B6 B8 B5 107.4(3) . 6
B6 B8 B5 59.76(18) 6 6
B7 B8 B5 108.0(3) . 6
B5 B8 B5 59.7(3) . 6
B6 B8 Br4 121.41(18) . .
B6 B8 Br4 121.41(18) 6 .
B7 B8 Br4 119.4(3) . .
B5 B8 Br4 123.7(3) . .
B5 B8 Br4 123.7(3) 6 .
C2S C1S C2S 121.3(7) . 6_575
C1S C2S C3S 120.1(6) . .
C4S C3S C2S 119.1(6) . .
C3S C4S C3S 120.1(8) . 6_575
C6S C5S C7S 119.8(12) . 5_565
C5S C6S C7S 123.0(13) . .
C6S C7S C5S 117.1(13) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 B4 1.705(7) .
C1 B3 1.710(4) .
C1 B3 1.710(4) 6
C1 B2 1.714(5) 6
C1 B2 1.714(5) .
C2 B2 1.576(5) .
C3 B3 1.587(5) .
C4 B4 1.567(7) .
B2 B6 1.771(5) .
B2 B7 1.784(6) .
B2 B3 1.796(5) .
B2 B2 1.813(7) 6
B3 B6 1.769(5) .
B3 B5 1.782(5) .
B3 B4 1.805(5) .
B4 B5 1.780(5) .
B4 B5 1.780(5) 6
B4 B3 1.805(5) 6
B5 B6 1.771(5) .
B5 B5 1.772(6) 6
B5 B8 1.781(5) .
B5 Br1 1.955(3) .
B6 B8 1.773(4) .
B6 B7 1.775(4) .
B6 Br2 1.962(3) .
B7 B8 1.775(7) .
B7 B6 1.775(4) 6
B7 B2 1.784(6) 6
B7 Br3 1.954(5) .
B8 B6 1.773(5) 6
B8 B5 1.781(5) 6
B8 Br4 1.962(5) .
C1S C2S 1.332(7) .
C1S C2S 1.332(7) 6_575
C2S C3S 1.369(8) .
C3S C4S 1.361(8) .
C4S C3S 1.361(8) 6_575
C5S C6S 1.339(17) .
C5S C7S 1.399(15) 5_565
C6S C7S 1.384(16) .
C7S C5S 1.399(15) 5_565
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H2W Br2 0.96(4) 2.29(4) 3.196(3) 156(4) 7_556
O1 H3W Br4 0.99(7) 2.15(7) 3.121(4) 166(5) .
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_4
B4 C1 B2 C2 -143.5(3) . .
B3 C1 B2 C2 -107.7(4) . .
B3 C1 B2 C2 143.7(4) 6 .
B2 C1 B2 C2 107.9(3) 6 .
B4 C1 B2 B6 5.8(3) . .
B3 C1 B2 B6 41.6(2) . .
B3 C1 B2 B6 -67.0(3) 6 .
B2 C1 B2 B6 -102.7(2) 6 .
B4 C1 B2 B7 67.3(3) . .
B3 C1 B2 B7 103.1(3) . .
B3 C1 B2 B7 -5.5(4) 6 .
B2 C1 B2 B7 -41.2(3) 6 .
B4 C1 B2 B3 -35.8(2) . .
B3 C1 B2 B3 -108.6(4) 6 .
B2 C1 B2 B3 -144.4(2) 6 .
B4 C1 B2 B2 108.5(3) . 6
B3 C1 B2 B2 144.4(2) . 6
B3 C1 B2 B2 35.7(2) 6 6
B4 C1 B3 C3 -106.9(4) . .
B3 C1 B3 C3 -143.2(3) 6 .
B2 C1 B3 C3 144.5(3) 6 .
B2 C1 B3 C3 108.6(4) . .
B4 C1 B3 B6 102.7(3) . .
B3 C1 B3 B6 66.4(4) 6 .
B2 C1 B3 B6 -5.8(4) 6 .
B2 C1 B3 B6 -41.8(2) . .
B4 C1 B3 B5 41.3(3) . .
B3 C1 B3 B5 5.0(5) 6 .
B2 C1 B3 B5 -67.3(4) 6 .
B2 C1 B3 B5 -103.2(3) . .
B4 C1 B3 B2 144.5(3) . .
B3 C1 B3 B2 108.2(4) 6 .
B2 C1 B3 B2 35.9(3) 6 .
B3 C1 B3 B4 -36.3(3) 6 .
B2 C1 B3 B4 -108.5(3) 6 .
B2 C1 B3 B4 -144.5(3) . .
C2 B2 B3 C3 0.5(5) . .
C1 B2 B3 C3 -112.5(3) . .
B6 B2 B3 C3 116.4(3) . .
B7 B2 B3 C3 153.4(3) . .
B2 B2 B3 C3 -143.8(3) 6 .
C2 B2 B3 C1 113.0(4) . .
B6 B2 B3 C1 -131.1(3) . .
B7 B2 B3 C1 -94.1(3) . .
B2 B2 B3 C1 -31.31(19) 6 .
C2 B2 B3 B6 -115.9(4) . .
C1 B2 B3 B6 131.1(3) . .
B7 B2 B3 B6 37.0(2) . .
B2 B2 B3 B6 99.76(17) 6 .
C2 B2 B3 B5 -152.9(3) . .
C1 B2 B3 B5 94.0(3) . .
B6 B2 B3 B5 -37.0(2) . .
B7 B2 B3 B5 -0.1(3) . .
B2 B2 B3 B5 62.7(2) 6 .
C2 B2 B3 B4 144.2(3) . .
C1 B2 B3 B4 31.2(3) . .
B6 B2 B3 B4 -99.9(3) . .
B7 B2 B3 B4 -62.9(3) . .
B2 B2 B3 B4 -0.1(2) 6 .
B3 C1 B4 C4 107.94(17) . .
B3 C1 B4 C4 -107.94(17) 6 .
B2 C1 B4 C4 -143.6(2) 6 .
B2 C1 B4 C4 143.6(2) . .
B3 C1 B4 B5 -41.4(2) . .
B3 C1 B4 B5 102.7(2) 6 .
B2 C1 B4 B5 67.1(2) 6 .
B2 C1 B4 B5 -5.7(3) . .
B3 C1 B4 B5 -102.7(2) . 6
B3 C1 B4 B5 41.4(2) 6 6
B2 C1 B4 B5 5.7(3) 6 6
B2 C1 B4 B5 -67.1(2) . 6
B3 C1 B4 B3 -144.1(3) . 6
B2 C1 B4 B3 -35.6(2) 6 6
B2 C1 B4 B3 -108.5(3) . 6
B3 C1 B4 B3 144.1(3) 6 .
B2 C1 B4 B3 108.5(3) 6 .
B2 C1 B4 B3 35.6(2) . .
C3 B3 B4 C4 -0.1(5) . .
C1 B3 B4 C4 -112.9(4) . .
B6 B3 B4 C4 152.9(4) . .
B5 B3 B4 C4 115.5(4) . .
B2 B3 B4 C4 -144.3(4) . .
C3 B3 B4 C1 112.8(3) . .
B6 B3 B4 C1 -94.2(3) . .
B5 B3 B4 C1 -131.6(3) . .
B2 B3 B4 C1 -31.4(3) . .
C3 B3 B4 B5 -115.6(3) . .
C1 B3 B4 B5 131.6(3) . .
B6 B3 B4 B5 37.4(2) . .
B2 B3 B4 B5 100.2(3) . .
C3 B3 B4 B5 -152.8(3) . 6
C1 B3 B4 B5 94.4(3) . 6
B6 B3 B4 B5 0.2(3) . 6
B5 B3 B4 B5 -37.2(2) . 6
B2 B3 B4 B5 63.1(3) . 6
C3 B3 B4 B3 144.4(3) . 6
C1 B3 B4 B3 31.6(3) . 6
B6 B3 B4 B3 -62.7(4) . 6
B5 B3 B4 B3 -100.0(3) . 6
B2 B3 B4 B3 0.2(4) . 6
C4 B4 B5 B6 -145.5(3) . .
C1 B4 B5 B6 3.1(3) . .
B5 B4 B5 B6 100.5(2) 6 .
B3 B4 B5 B6 63.4(3) 6 .
B3 B4 B5 B6 -37.6(2) . .
C4 B4 B5 B5 113.9(4) . 6
C1 B4 B5 B5 -97.45(19) . 6
B3 B4 B5 B5 -37.12(16) 6 6
B3 B4 B5 B5 -138.1(2) . 6
C4 B4 B5 B8 151.0(3) . .
C1 B4 B5 B8 -60.4(3) . .
B5 B4 B5 B8 37.0(3) 6 .
B3 B4 B5 B8 -0.1(4) 6 .
B3 B4 B5 B8 -101.1(3) . .
C4 B4 B5 B3 -107.9(3) . .
C1 B4 B5 B3 40.66(19) . .
B5 B4 B5 B3 138.1(2) 6 .
B3 B4 B5 B3 101.0(3) 6 .
C4 B4 B5 Br1 3.2(4) . .
C1 B4 B5 Br1 151.8(2) . .
B5 B4 B5 Br1 -110.78(18) 6 .
B3 B4 B5 Br1 -147.9(2) 6 .
B3 B4 B5 Br1 111.1(3) . .
C3 B3 B5 B6 -115.1(3) . .
C1 B3 B5 B6 97.4(3) . .
B2 B3 B5 B6 36.9(2) . .
B4 B3 B5 B6 137.9(3) . .
C3 B3 B5 B5 144.7(3) . 6
C1 B3 B5 B5 -2.7(3) . 6
B6 B3 B5 B5 -100.19(16) . 6
B2 B3 B5 B5 -63.3(2) . 6
B4 B3 B5 B5 37.72(18) . 6
C3 B3 B5 B4 107.0(4) . .
C1 B3 B5 B4 -40.5(3) . .
B6 B3 B5 B4 -137.9(3) . .
B2 B3 B5 B4 -101.0(3) . .
C3 B3 B5 B8 -151.5(3) . .
C1 B3 B5 B8 61.1(3) . .
B6 B3 B5 B8 -36.3(2) . .
B2 B3 B5 B8 0.6(3) . .
B4 B3 B5 B8 101.6(2) . .
C3 B3 B5 Br1 -3.1(4) . .
C1 B3 B5 Br1 -150.6(2) . .
B6 B3 B5 Br1 112.0(2) . .
B2 B3 B5 Br1 148.9(2) . .
B4 B3 B5 Br1 -110.1(3) . .
C3 B3 B6 B2 -108.0(4) . .
C1 B3 B6 B2 41.2(2) . .
B5 B3 B6 B2 138.4(2) . .
B4 B3 B6 B2 101.2(3) . .
C3 B3 B6 B5 113.6(4) . .
C1 B3 B6 B5 -97.2(3) . .
B2 B3 B6 B5 -138.4(2) . .
B4 B3 B6 B5 -37.2(2) . .
C3 B3 B6 B8 150.3(3) . .
C1 B3 B6 B8 -60.5(3) . .
B5 B3 B6 B8 36.8(2) . .
B2 B3 B6 B8 -101.6(3) . .
B4 B3 B6 B8 -0.5(3) . .
C3 B3 B6 B7 -145.7(3) . .
C1 B3 B6 B7 3.5(3) . .
B5 B3 B6 B7 100.8(3) . .
B2 B3 B6 B7 -37.6(3) . .
B4 B3 B6 B7 63.5(3) . .
C3 B3 B6 Br2 2.6(5) . .
C1 B3 B6 Br2 151.8(2) . .
B5 B3 B6 Br2 -111.0(3) . .
B2 B3 B6 Br2 110.6(3) . .
B4 B3 B6 Br2 -148.2(2) . .
C2 B2 B6 B3 107.5(4) . .
C1 B2 B6 B3 -41.0(2) . .
B7 B2 B6 B3 -138.5(3) . .
B2 B2 B6 B3 -101.05(17) 6 .
C2 B2 B6 B5 145.2(3) . .
C1 B2 B6 B5 -3.3(3) . .
B7 B2 B6 B5 -100.8(3) . .
B3 B2 B6 B5 37.7(2) . .
B2 B2 B6 B5 -63.3(2) 6 .
C2 B2 B6 B8 -150.5(4) . .
C1 B2 B6 B8 61.0(3) . .
B7 B2 B6 B8 -36.5(3) . .
B3 B2 B6 B8 102.0(3) . .
B2 B2 B6 B8 0.9(3) 6 .
C2 B2 B6 B7 -114.0(4) . .
C1 B2 B6 B7 97.5(2) . .
B3 B2 B6 B7 138.5(3) . .
B2 B2 B6 B7 37.43(18) 6 .
C2 B2 B6 Br2 -3.8(5) . .
C1 B2 B6 Br2 -152.3(2) . .
B7 B2 B6 Br2 110.2(3) . .
B3 B2 B6 Br2 -111.3(3) . .
B2 B2 B6 Br2 147.64(16) 6 .
B5 B5 B6 B3 101.74(16) 6 .
B4 B5 B6 B3 38.1(2) . .
B8 B5 B6 B3 139.4(3) . .
Br1 B5 B6 B3 -109.8(3) . .
B5 B5 B6 B2 63.8(2) 6 .
B4 B5 B6 B2 0.1(3) . .
B8 B5 B6 B2 101.5(3) . .
B3 B5 B6 B2 -38.0(2) . .
Br1 B5 B6 B2 -147.8(2) . .
B5 B5 B6 B8 -37.70(18) 6 .
B4 B5 B6 B8 -101.3(2) . .
B3 B5 B6 B8 -139.4(3) . .
Br1 B5 B6 B8 110.7(3) . .
B5 B5 B6 B7 -0.5(3) 6 .
B4 B5 B6 B7 -64.1(3) . .
B8 B5 B6 B7 37.2(3) . .
B3 B5 B6 B7 -102.2(3) . .
Br1 B5 B6 B7 148.0(3) . .
B5 B5 B6 Br2 -147.39(16) 6 .
B4 B5 B6 Br2 149.0(2) . .
B8 B5 B6 Br2 -109.7(3) . .
B3 B5 B6 Br2 110.9(3) . .
Br1 B5 B6 Br2 1.0(4) . .
B3 B6 B7 B8 -101.6(3) . .
B2 B6 B7 B8 -139.5(3) . .
B5 B6 B7 B8 -37.4(3) . .
Br2 B6 B7 B8 109.9(3) . .
B3 B6 B7 B6 -63.5(4) . 6
B2 B6 B7 B6 -101.4(3) . 6
B5 B6 B7 B6 0.7(4) . 6
B8 B6 B7 B6 38.1(3) . 6
Br2 B6 B7 B6 147.98(17) . 6
B3 B6 B7 B2 37.9(2) . .
B5 B6 B7 B2 102.2(3) . .
B8 B6 B7 B2 139.5(3) . .
Br2 B6 B7 B2 -110.6(3) . .
B3 B6 B7 B2 -0.5(4) . 6
B2 B6 B7 B2 -38.4(2) . 6
B5 B6 B7 B2 63.7(3) . 6
B8 B6 B7 B2 101.1(3) . 6
Br2 B6 B7 B2 -149.0(2) . 6
B3 B6 B7 Br3 146.7(3) . .
B2 B6 B7 Br3 108.8(3) . .
B5 B6 B7 Br3 -149.1(3) . .
B8 B6 B7 Br3 -111.7(4) . .
Br2 B6 B7 Br3 -1.8(5) . .
C2 B2 B7 B8 150.7(3) . .
C1 B2 B7 B8 -60.8(3) . .
B6 B2 B7 B8 36.3(2) . .
B3 B2 B7 B8 -0.5(3) . .
B2 B2 B7 B8 -101.3(2) 6 .
C2 B2 B7 B6 114.4(4) . .
C1 B2 B7 B6 -97.1(3) . .
B3 B2 B7 B6 -36.8(2) . .
B2 B2 B7 B6 -137.6(2) 6 .
C2 B2 B7 B6 -145.8(4) . 6
C1 B2 B7 B6 2.7(4) . 6
B6 B2 B7 B6 99.8(4) . 6
B3 B2 B7 B6 63.0(3) . 6
B2 B2 B7 B6 -37.79(17) 6 6
C2 B2 B7 B2 -108.0(3) . 6
C1 B2 B7 B2 40.5(3) . 6
B6 B2 B7 B2 137.6(2) . 6
B3 B2 B7 B2 100.8(2) . 6
C2 B2 B7 Br3 2.2(4) . .
C1 B2 B7 Br3 150.7(2) . .
B6 B2 B7 Br3 -112.2(2) . .
B3 B2 B7 Br3 -149.0(2) . .
B2 B2 B7 Br3 110.2(3) 6 .
B3 B6 B8 B6 63.5(4) . 6
B2 B6 B8 B6 -1.5(4) . 6
B5 B6 B8 B6 100.3(3) . 6
B7 B6 B8 B6 -38.2(3) . 6
Br2 B6 B8 B6 -148.39(16) . 6
B3 B6 B8 B7 101.7(3) . .
B2 B6 B8 B7 36.7(3) . .
B5 B6 B8 B7 138.5(3) . .
Br2 B6 B8 B7 -110.2(3) . .
B3 B6 B8 B5 -36.8(2) . .
B2 B6 B8 B5 -101.8(3) . .
B7 B6 B8 B5 -138.5(3) . .
Br2 B6 B8 B5 111.3(3) . .
B3 B6 B8 B5 0.5(4) . 6
B2 B6 B8 B5 -64.5(3) . 6
B5 B6 B8 B5 37.4(2) . 6
B7 B6 B8 B5 -101.1(3) . 6
Br2 B6 B8 B5 148.7(2) . 6
B3 B6 B8 Br4 -150.2(3) . .
B2 B6 B8 Br4 144.8(3) . .
B5 B6 B8 Br4 -113.3(3) . .
B7 B6 B8 Br4 108.2(4) . .
Br2 B6 B8 Br4 -2.0(4) . .
B6 B7 B8 B6 -137.1(3) 6 .
B2 B7 B8 B6 -36.2(2) . .
B2 B7 B8 B6 -100.9(3) 6 .
Br3 B7 B8 B6 111.45(17) . .
B6 B7 B8 B6 137.1(3) . 6
B2 B7 B8 B6 100.9(3) . 6
B2 B7 B8 B6 36.2(2) 6 6
Br3 B7 B8 B6 -111.45(17) . 6
B6 B7 B8 B5 37.0(2) . .
B6 B7 B8 B5 -100.1(2) 6 .
B2 B7 B8 B5 0.8(2) . .
B2 B7 B8 B5 -63.9(2) 6 .
Br3 B7 B8 B5 148.47(15) . .
B6 B7 B8 B5 100.1(2) . 6
B6 B7 B8 B5 -37.0(2) 6 6
B2 B7 B8 B5 63.9(2) . 6
B2 B7 B8 B5 -0.8(2) 6 6
Br3 B7 B8 B5 -148.47(15) . 6
B6 B7 B8 Br4 -111.45(17) . .
B6 B7 B8 Br4 111.45(17) 6 .
B2 B7 B8 Br4 -147.63(17) . .
B2 B7 B8 Br4 147.63(17) 6 .
Br3 B7 B8 Br4 0.0 . .
B5 B5 B8 B6 137.9(2) 6 .
B4 B5 B8 B6 100.9(3) . .
B3 B5 B8 B6 36.3(2) . .
Br1 B5 B8 B6 -111.8(3) . .
B6 B5 B8 B6 -100.5(4) . 6
B5 B5 B8 B6 37.40(17) 6 6
B4 B5 B8 B6 0.4(4) . 6
B3 B5 B8 B6 -64.2(3) . 6
Br1 B5 B8 B6 147.7(2) . 6
B6 B5 B8 B7 -37.13(19) . .
B5 B5 B8 B7 100.73(19) 6 .
B4 B5 B8 B7 63.7(3) . .
B3 B5 B8 B7 -0.9(3) . .
Br1 B5 B8 B7 -149.0(2) . .
B6 B5 B8 B5 -137.9(2) . 6
B4 B5 B8 B5 -37.0(3) . 6
B3 B5 B8 B5 -101.6(2) . 6
Br1 B5 B8 B5 110.30(18) . 6
B6 B5 B8 Br4 109.7(2) . .
B5 B5 B8 Br4 -112.5(3) 6 .
B4 B5 B8 Br4 -149.5(2) . .
B3 B5 B8 Br4 145.9(2) . .
Br1 B5 B8 Br4 -2.2(3) . .
C2S C1S C2S C3S 1.8(11) 6_575 .
C1S C2S C3S C4S -1.0(11) . .
C2S C3S C4S C3S 0.2(16) . 6_575
C7S C5S C6S C7S 0.0 5_565 .
C5S C6S C7S C5S 0.0 . 5_565
