#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313586.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_4313586
loop_
_publ_author_name
'Roman G. Kultyshev'
'Shengming Liu'
'Hoitung T. Leung'
'Jianping Liu'
'Sheldon G. Shore'
_publ_section_title
;
 Synthesis of Mono- and Dihalogenated Derivatives of (Me2S)2B12H10 and
 Palladium-Catalyzed Boron-Carbon Cross-Coupling Reactions of the Iodides
 with Grignard Reagents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3199
_journal_page_last               3207
_journal_paper_doi               10.1021/ic020600u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C11 H28 B12 S2'
_chemical_formula_weight         354.17
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.078(10)
_cell_angle_beta                 98.175(10)
_cell_angle_gamma                101.251(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9365(10)
_cell_length_b                   10.3822(10)
_cell_length_c                   12.5820(10)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    150(2)
_cell_volume                     999.24(19)
_computing_cell_refinement       'DENZO (Otwinowsky & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowsky & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega at 55/-55'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6905
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9244
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.2904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                3034
_reflns_number_total             3533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020600u_6.cif
_cod_data_source_block           compound19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        999.24(18)
_cod_database_code               4313586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
B1 B -0.3094(2) -1.22194(16) -0.38986(13) 0.0179(3) Uani 1 1 d . . .
B2 B -0.2085(2) -1.09085(16) -0.28582(13) 0.0176(3) Uani 1 1 d . . .
B3 B -0.4194(2) -1.09455(16) -0.36241(14) 0.0197(4) Uani 1 1 d . . .
B4 B -0.5374(2) -1.26364(17) -0.39354(14) 0.0211(4) Uani 1 1 d . . .
B5 B -0.3998(2) -1.36648(16) -0.33628(14) 0.0202(4) Uani 1 1 d . . .
B6 B -0.1971(2) -1.26064(16) -0.26984(14) 0.0185(4) Uani 1 1 d . . .
B7 B -0.3805(2) -1.05403(16) -0.21965(14) 0.0185(4) Uani 1 1 d . . .
B8 B -0.5823(2) -1.15935(17) -0.28661(14) 0.0208(4) Uani 1 1 d . . .
B9 B -0.5698(2) -1.32767(17) -0.26962(14) 0.0213(4) Uani 1 1 d . . .
B10 B -0.3589(2) -1.32614(16) -0.19345(14) 0.0198(4) Uani 1 1 d . . .
B11 B -0.2416(2) -1.15623(16) -0.16266(13) 0.0178(3) Uani 1 1 d . . .
B12 B -0.4693(2) -1.19838(16) -0.16577(13) 0.0181(3) Uani 1 1 d . . .
S1 S -0.19924(5) -1.22583(4) -0.51425(3) 0.02299(12) Uani 1 1 d . . .
C11 C -0.1530(2) -1.38794(17) -0.52942(15) 0.0381(4) Uani 1 1 d . . .
H11A H -0.0618 -1.3952 -0.4704 0.057 Uiso 1 1 calc . . .
H11B H -0.1132 -1.4032 -0.5988 0.057 Uiso 1 1 calc . . .
H11C H -0.2587 -1.4541 -0.5274 0.057 Uiso 1 1 calc . . .
C12 C -0.3668(2) -1.23483(19) -0.62845(13) 0.0364(4) Uani 1 1 d . . .
H12A H -0.4034 -1.1500 -0.6289 0.055 Uiso 1 1 calc . . .
H12B H -0.4667 -1.3050 -0.6235 0.055 Uiso 1 1 calc . . .
H12C H -0.3217 -1.2544 -0.6953 0.055 Uiso 1 1 calc . . .
S2 S -0.54832(5) -1.17450(4) -0.03136(3) 0.02144(12) Uani 1 1 d . . .
C21 C -0.7682(2) -1.15413(17) -0.06464(14) 0.0314(4) Uani 1 1 d . . .
H21A H -0.7680 -1.0686 -0.0920 0.047 Uiso 1 1 calc . . .
H21B H -0.8236 -1.1571 0.0002 0.047 Uiso 1 1 calc . . .
H21C H -0.8331 -1.2255 -0.1203 0.047 Uiso 1 1 calc . . .
C22 C -0.5841(2) -1.33432(18) 0.01558(15) 0.0372(4) Uani 1 1 d . . .
H22A H -0.4718 -1.3586 0.0368 0.056 Uiso 1 1 calc . . .
H22B H -0.6550 -1.4000 -0.0424 0.056 Uiso 1 1 calc . . .
H22C H -0.6448 -1.3316 0.0780 0.056 Uiso 1 1 calc . . .
C1 C -0.04022(19) -0.98268(15) -0.29915(13) 0.0234(3) Uani 1 1 d . . .
H1B H 0.0652 -1.0111 -0.2660 0.028 Uiso 1 1 calc . . .
H1A H -0.0355 -0.9812 -0.3773 0.028 Uiso 1 1 calc . . .
C2 C -0.03483(18) -0.84417(14) -0.24951(12) 0.0199(3) Uani 1 1 d . . .
C3 C 0.0636(2) -0.79352(15) -0.14889(13) 0.0255(4) Uani 1 1 d . . .
H3A H 0.1295 -0.8472 -0.1110 0.031 Uiso 1 1 calc . . .
C4 C 0.0680(2) -0.66624(16) -0.10241(13) 0.0319(4) Uani 1 1 d . . .
H4A H 0.1361 -0.6339 -0.0334 0.038 Uiso 1 1 calc . . .
C5 C -0.0269(2) -0.58686(15) -0.15667(15) 0.0329(4) Uani 1 1 d . . .
H5A H -0.0227 -0.4992 -0.1257 0.039 Uiso 1 1 calc . . .
C6 C -0.1276(2) -0.63534(16) -0.25589(15) 0.0319(4) Uani 1 1 d . . .
H6A H -0.1948 -0.5816 -0.2928 0.038 Uiso 1 1 calc . . .
C7 C -0.1310(2) -0.76244(15) -0.30199(13) 0.0266(4) Uani 1 1 d . . .
H7A H -0.2002 -0.7945 -0.3707 0.032 Uiso 1 1 calc . . .
H7 H -0.3755(19) -0.9501(15) -0.1818(12) 0.022(4) Uiso 1 1 d . . .
H10 H -0.342(2) -1.3999(15) -0.1380(13) 0.026(4) Uiso 1 1 d . . .
H3 H -0.434(2) -1.0202(16) -0.4180(13) 0.031(4) Uiso 1 1 d . . .
H9 H -0.686(2) -1.4004(16) -0.2620(13) 0.028(4) Uiso 1 1 d . . .
H4 H -0.630(2) -1.2969(17) -0.4700(14) 0.037(5) Uiso 1 1 d . . .
H11 H -0.148(2) -1.1222(15) -0.0857(13) 0.028(4) Uiso 1 1 d . . .
H5 H -0.404(2) -1.4681(16) -0.3763(13) 0.025(4) Uiso 1 1 d . . .
H8 H -0.706(2) -1.1280(16) -0.2904(13) 0.033(4) Uiso 1 1 d . . .
H6 H -0.073(2) -1.2939(15) -0.2687(12) 0.024(4) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 '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
B3 B1 B6 110.98(12) . . ?
B3 B1 B5 110.98(12) . . ?
B6 B1 B5 61.59(9) . . ?
B3 B1 B4 61.45(9) . . ?
B6 B1 B4 111.17(12) . . ?
B5 B1 B4 61.00(9) . . ?
B3 B1 B2 61.20(9) . . ?
B6 B1 B2 61.48(9) . . ?
B5 B1 B2 111.67(11) . . ?
B4 B1 B2 111.48(12) . . ?
B3 B1 S1 119.49(10) . . ?
B6 B1 S1 117.25(10) . . ?
B5 B1 S1 122.87(11) . . ?
B4 B1 S1 124.22(11) . . ?
B2 B1 S1 114.84(10) . . ?
C1 B2 B11 124.12(12) . . ?
C1 B2 B1 121.83(12) . . ?
B11 B2 B1 105.27(11) . . ?
C1 B2 B7 124.01(12) . . ?
B11 B2 B7 60.54(9) . . ?
B1 B2 B7 105.24(11) . . ?
C1 B2 B3 121.25(12) . . ?
B11 B2 B3 107.63(11) . . ?
B1 B2 B3 58.75(9) . . ?
B7 B2 B3 59.46(9) . . ?
C1 B2 B6 121.85(12) . . ?
B11 B2 B6 59.23(9) . . ?
B1 B2 B6 58.74(9) . . ?
B7 B2 B6 107.23(11) . . ?
B3 B2 B6 106.80(11) . . ?
B1 B3 B7 106.46(11) . . ?
B1 B3 B8 106.33(12) . . ?
B7 B3 B8 60.86(9) . . ?
B1 B3 B2 60.04(9) . . ?
B7 B3 B2 59.75(9) . . ?
B8 B3 B2 108.92(11) . . ?
B1 B3 B4 59.63(9) . . ?
B7 B3 B4 108.17(12) . . ?
B8 B3 B4 59.33(9) . . ?
B2 B3 B4 109.07(11) . . ?
B1 B3 H3 121.9(9) . . ?
B7 B3 H3 122.2(9) . . ?
B8 B3 H3 123.4(8) . . ?
B2 B3 H3 119.5(8) . . ?
B4 B3 H3 122.1(9) . . ?
B1 B4 B8 106.04(12) . . ?
B1 B4 B9 106.23(11) . . ?
B8 B4 B9 60.87(9) . . ?
B1 B4 B5 59.40(9) . . ?
B8 B4 B5 108.25(12) . . ?
B9 B4 B5 59.64(9) . . ?
B1 B4 B3 58.92(9) . . ?
B8 B4 B3 59.66(9) . . ?
B9 B4 B3 108.17(12) . . ?
B5 B4 B3 107.65(11) . . ?
B1 B4 H4 122.4(9) . . ?
B8 B4 H4 122.4(9) . . ?
B9 B4 H4 123.1(9) . . ?
B5 B4 H4 121.9(9) . . ?
B3 B4 H4 121.0(9) . . ?
B1 B5 B10 106.09(11) . . ?
B1 B5 B9 106.51(11) . . ?
B10 B5 B9 60.95(9) . . ?
B1 B5 B4 59.60(9) . . ?
B10 B5 B4 108.48(12) . . ?
B9 B5 B4 59.79(9) . . ?
B1 B5 B6 59.08(9) . . ?
B10 B5 B6 59.51(9) . . ?
B9 B5 B6 108.28(12) . . ?
B4 B5 B6 108.01(11) . . ?
B1 B5 H5 122.3(8) . . ?
B10 B5 H5 122.5(8) . . ?
B9 B5 H5 122.8(8) . . ?
B4 B5 H5 121.5(8) . . ?
B6 B5 H5 121.1(8) . . ?
B1 B6 B11 106.31(11) . . ?
B1 B6 B10 106.24(11) . . ?
B11 B6 B10 61.15(9) . . ?
B1 B6 B5 59.33(9) . . ?
B11 B6 B5 108.33(11) . . ?
B10 B6 B5 59.45(9) . . ?
B1 B6 B2 59.78(9) . . ?
B11 B6 B2 59.51(9) . . ?
B10 B6 B2 108.71(11) . . ?
B5 B6 B2 108.47(11) . . ?
B1 B6 H6 121.3(8) . . ?
B11 B6 H6 123.6(8) . . ?
B10 B6 H6 123.2(8) . . ?
B5 B6 H6 120.7(8) . . ?
B2 B6 H6 120.9(8) . . ?
B12 B7 B3 106.35(12) . . ?
B12 B7 B2 106.83(11) . . ?
B3 B7 B2 60.79(9) . . ?
B12 B7 B11 59.59(9) . . ?
B3 B7 B11 107.97(11) . . ?
B2 B7 B11 59.64(9) . . ?
B12 B7 B8 59.69(9) . . ?
B3 B7 B8 59.60(9) . . ?
B2 B7 B8 108.75(12) . . ?
B11 B7 B8 108.40(11) . . ?
B12 B7 H7 124.2(8) . . ?
B3 B7 H7 120.9(8) . . ?
B2 B7 H7 120.8(8) . . ?
B11 B7 H7 122.3(8) . . ?
B8 B7 H7 121.4(8) . . ?
B4 B8 B12 106.22(11) . . ?
B4 B8 B3 61.00(10) . . ?
B12 B8 B3 105.85(11) . . ?
B4 B8 B9 59.81(9) . . ?
B12 B8 B9 59.27(9) . . ?
B3 B8 B9 108.39(12) . . ?
B4 B8 B7 108.46(12) . . ?
B12 B8 B7 59.09(9) . . ?
B3 B8 B7 59.55(9) . . ?
B9 B8 B7 107.94(11) . . ?
B4 B8 H8 121.9(9) . . ?
B12 B8 H8 122.8(9) . . ?
B3 B8 H8 123.0(9) . . ?
B9 B8 H8 120.7(9) . . ?
B7 B8 H8 122.1(9) . . ?
B12 B9 B5 105.90(12) . . ?
B12 B9 B4 106.12(12) . . ?
B5 B9 B4 60.57(9) . . ?
B12 B9 B8 59.63(9) . . ?
B5 B9 B8 107.76(12) . . ?
B4 B9 B8 59.32(9) . . ?
B12 B9 B10 59.16(9) . . ?
B5 B9 B10 59.51(9) . . ?
B4 B9 B10 107.96(11) . . ?
B8 B9 B10 107.91(12) . . ?
B12 B9 H9 122.2(8) . . ?
B5 B9 H9 123.6(8) . . ?
B4 B9 H9 122.6(8) . . ?
B8 B9 H9 120.7(8) . . ?
B10 B9 H9 122.1(8) . . ?
B12 B10 B5 106.11(11) . . ?
B12 B10 B6 106.04(11) . . ?
B5 B10 B6 61.04(9) . . ?
B12 B10 B9 59.40(9) . . ?
B5 B10 B9 59.54(9) . . ?
B6 B10 B9 108.38(11) . . ?
B12 B10 B11 59.37(9) . . ?
B5 B10 B11 108.12(11) . . ?
B6 B10 B11 59.30(9) . . ?
B9 B10 B11 108.05(11) . . ?
B12 B10 H10 122.5(8) . . ?
B5 B10 H10 122.4(8) . . ?
B6 B10 H10 122.9(8) . . ?
B9 B10 H10 120.9(8) . . ?
B11 B10 H10 121.8(8) . . ?
B12 B11 B6 106.00(12) . . ?
B12 B11 B2 106.72(11) . . ?
B6 B11 B2 61.27(9) . . ?
B12 B11 B7 59.29(9) . . ?
B6 B11 B7 108.25(11) . . ?
B2 B11 B7 59.82(9) . . ?
B12 B11 B10 59.07(9) . . ?
B6 B11 B10 59.56(9) . . ?
B2 B11 B10 108.84(12) . . ?
B7 B11 B10 107.70(11) . . ?
B12 B11 H11 122.1(8) . . ?
B6 B11 H11 122.7(8) . . ?
B2 B11 H11 122.5(8) . . ?
B7 B11 H11 121.8(8) . . ?
B10 B11 H11 120.9(8) . . ?
B7 B12 B10 111.20(11) . . ?
B7 B12 B9 111.15(12) . . ?
B10 B12 B9 61.44(9) . . ?
B7 B12 B11 61.12(9) . . ?
B10 B12 B11 61.56(9) . . ?
B9 B12 B11 111.47(12) . . ?
B7 B12 B8 61.21(9) . . ?
B10 B12 B8 110.93(12) . . ?
B9 B12 B8 61.10(9) . . ?
B11 B12 B8 110.86(11) . . ?
B7 B12 S2 116.77(10) . . ?
B10 B12 S2 120.70(10) . . ?
B9 B12 S2 123.75(10) . . ?
B11 B12 S2 116.36(10) . . ?
B8 B12 S2 121.57(10) . . ?
C11 S1 C12 101.90(9) . . ?
C11 S1 B1 104.46(8) . . ?
C12 S1 B1 106.35(8) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 S2 C22 100.73(8) . . ?
C21 S2 B12 105.49(7) . . ?
C22 S2 B12 105.88(8) . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 B2 115.04(12) . . ?
C2 C1 H1B 108.5 . . ?
B2 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
B2 C1 H1A 108.5 . . ?
H1B C1 H1A 107.5 . . ?
C3 C2 C7 117.34(14) . . ?
C3 C2 C1 121.37(13) . . ?
C7 C2 C1 121.27(14) . . ?
C4 C3 C2 121.60(14) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C5 C4 C3 119.87(15) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 119.71(15) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.12(15) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C2 121.35(15) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
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
B1 B3 1.757(2) . ?
B1 B6 1.761(2) . ?
B1 B5 1.766(2) . ?
B1 B4 1.769(2) . ?
B1 B2 1.780(2) . ?
B1 S1 1.8994(17) . ?
B2 C1 1.608(2) . ?
B2 B11 1.779(2) . ?
B2 B7 1.782(2) . ?
B2 B3 1.800(2) . ?
B2 B6 1.810(2) . ?
B3 B7 1.777(2) . ?
B3 B8 1.778(2) . ?
B3 B4 1.801(2) . ?
B3 H3 1.098(16) . ?
B4 B8 1.772(2) . ?
B4 B9 1.780(2) . ?
B4 B5 1.794(2) . ?
B4 H4 1.107(18) . ?
B5 B10 1.777(2) . ?
B5 B9 1.778(2) . ?
B5 B6 1.806(2) . ?
B5 H5 1.121(16) . ?
B6 B11 1.774(2) . ?
B6 B10 1.778(2) . ?
B6 H6 1.106(15) . ?
B7 B12 1.762(2) . ?
B7 B11 1.795(2) . ?
B7 B8 1.800(2) . ?
B7 H7 1.131(15) . ?
B8 B12 1.773(2) . ?
B8 B9 1.799(2) . ?
B8 H8 1.092(17) . ?
B9 B12 1.767(2) . ?
B9 B10 1.803(2) . ?
B9 H9 1.094(16) . ?
B10 B12 1.762(2) . ?
B10 B11 1.807(2) . ?
B10 H10 1.096(16) . ?
B11 B12 1.768(2) . ?
B11 H11 1.115(16) . ?
B12 S2 1.8982(17) . ?
S1 C11 1.7911(17) . ?
S1 C12 1.7960(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S2 C21 1.7935(16) . ?
S2 C22 1.7944(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 C2 1.506(2) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C3 1.389(2) . ?
C2 C7 1.395(2) . ?
C3 C4 1.389(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
