#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007538.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_7007538
loop_
_publ_author_name
'Carr, Michael J.'
'Londesborough, Michael G. S.'
'Hamilton Mcleod, Alexander R.'
'Kennedy, John D.'
_publ_section_title
;
 Macropolyhedral boron-containing cluster chemistry. Metallathiaboranes
 from S2B17H17: isolation and characterisation of
 [(eta6-MeC6H4isoPr)RuS2B16H16] and [(eta6-MeC6H4isoPr)RuS2B15H15].
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3624
_journal_page_last               3626
_journal_paper_doi               10.1039/b607084c
_journal_year                    2006
_chemical_formula_moiety         'H17 B17 S2'
_chemical_formula_sum            'B17 H17 S2'
_chemical_formula_weight         265.03
_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                100.668(2)
_cell_angle_beta                 97.312(2)
_cell_angle_gamma                110.388(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9385(2)
_cell_length_b                   9.7324(3)
_cell_length_c                   11.6406(5)
_cell_measurement_temperature    150(2)
_cell_volume                     708.23(4)
_computing_cell_refinement
;
DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction
;
DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997)
XSeed (Barbour, 2001)
;
_computing_publication_material
;
'enCIFer (CCDC, 2002)'
;
_computing_structure_refinement
;
SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_collimation    miracol
_diffrn_radiation_detector       'CCD plate'
_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  0.1193
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15278
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²+0.0338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2544
_reflns_number_total             3223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607084c.txt
_cod_data_source_block           mc86
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'H17 B17 S2'
_cod_database_code               7007538
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
S9 S 0.66736(7) 0.15678(5) 0.34137(4) 0.02565(16) Uani 1 1 d . . .
S9' S 0.09448(8) -0.28635(5) 0.04983(4) 0.03125(16) Uani 1 1 d . . .
B1 B 0.4367(3) 0.2702(2) 0.15941(19) 0.0270(4) Uani 1 1 d . . .
B1' B 0.0651(3) -0.2428(2) 0.31268(18) 0.0261(4) Uani 1 1 d . . .
B2 B 0.2110(3) 0.2276(2) 0.22674(19) 0.0279(4) Uani 1 1 d . . .
B2' B 0.2176(3) -0.0497(2) 0.36527(18) 0.0249(4) Uani 1 1 d . . .
B3 B 0.2727(3) 0.0786(2) 0.14588(18) 0.0254(4) Uani 1 1 d . . .
B3' B 0.3394(3) -0.1728(2) 0.30078(18) 0.0237(4) Uani 1 1 d . . .
B4 B 0.5521(3) 0.1379(2) 0.16915(19) 0.0265(4) Uani 1 1 d . . .
B4' B 0.1542(3) -0.3386(2) 0.20010(19) 0.0287(5) Uani 1 1 d . . .
B5 B 0.6636(3) 0.3295(2) 0.2704(2) 0.0292(5) Uani 1 1 d . . .
B5' B -0.0394(3) -0.1065(2) 0.2802(2) 0.0291(5) Uani 1 1 d . . .
B6 B 0.4555(3) 0.3821(2) 0.3049(2) 0.0290(5) Uani 1 1 d . . .
B7 B 0.1788(3) 0.0665(2) 0.27837(18) 0.0248(4) Uani 1 1 d . . .
B8 B 0.3864(3) 0.0041(2) 0.25733(17) 0.0224(4) Uani 1 1 d . . .
B8' B 0.3543(3) -0.1872(2) 0.15356(18) 0.0269(4) Uani 1 1 d . . .
B10 B 0.5767(3) 0.3194(2) 0.41710(19) 0.0268(4) Uani 1 1 d . . .
B10' B -0.0801(3) -0.2811(2) 0.1645(2) 0.0308(5) Uani 1 1 d . . .
B11 B 0.2900(3) 0.2643(2) 0.38205(19) 0.0271(4) Uani 1 1 d . . .
H1 H 0.446(3) 0.313(2) 0.0840(19) 0.038(6) Uiso 1 1 d . . .
H1' H 0.012(3) -0.305(2) 0.3814(17) 0.030(5) Uiso 1 1 d . . .
H2 H 0.075(3) 0.253(2) 0.1950(16) 0.023(5) Uiso 1 1 d . . .
H2' H 0.261(3) -0.006(2) 0.4639(17) 0.029(5) Uiso 1 1 d . . .
H3 H 0.172(3) 0.011(2) 0.0577(19) 0.040(6) Uiso 1 1 d . . .
H3' H 0.465(3) -0.176(2) 0.3594(17) 0.029(5) Uiso 1 1 d . . .
H4 H 0.631(3) 0.095(2) 0.110(2) 0.043(6) Uiso 1 1 d . . .
H4' H 0.144(3) -0.446(2) 0.1989(18) 0.037(6) Uiso 1 1 d . . .
H5 H 0.816(3) 0.400(2) 0.2719(16) 0.027(5) Uiso 1 1 d . . .
H5' H -0.168(3) -0.100(2) 0.3183(18) 0.034(5) Uiso 1 1 d . . .
H6 H 0.474(4) 0.495(3) 0.316(2) 0.050(6) Uiso 1 1 d . . .
H8' H 0.486(3) -0.191(2) 0.1188(18) 0.032(5) Uiso 1 1 d . . .
H10 H 0.685(4) 0.387(2) 0.493(2) 0.044(6) Uiso 1 1 d . . .
H10' H -0.241(3) -0.367(2) 0.1270(18) 0.035(5) Uiso 1 1 d . . .
H11 H 0.212(3) 0.307(2) 0.4413(18) 0.033(5) Uiso 1 1 d . . .
H51' H -0.085(3) -0.134(2) 0.1692(19) 0.037(6) Uiso 1 1 d . . .
H101 H 0.413(3) 0.228(2) 0.4432(19) 0.043(6) 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
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B8 S9 B10 98.25(8) . . ?
B8 S9 B4 58.65(8) . . ?
B10 S9 B4 98.69(9) . . ?
B8 S9 B5 99.25(9) . . ?
B10 S9 B5 56.24(9) . . ?
B4 S9 B5 54.66(9) . . ?
B8' S9' B10' 98.35(9) . . ?
B8' S9' B4' 58.51(9) . . ?
B10' S9' B4' 59.49(9) . . ?
B5 B1 B4 63.77(12) . . ?
B5 B1 B3 111.48(15) . . ?
B4 B1 B3 60.85(11) . . ?
B5 B1 B2 109.28(15) . . ?
B4 B1 B2 110.14(14) . . ?
B3 B1 B2 60.12(11) . . ?
B5 B1 B6 59.48(12) . . ?
B4 B1 B6 111.32(15) . . ?
B3 B1 B6 109.45(14) . . ?
B2 B1 B6 60.65(12) . . ?
B5 B1 H1 118.8(11) . . ?
B4 B1 H1 116.2(12) . . ?
B3 B1 H1 119.9(11) . . ?
B2 B1 H1 123.6(12) . . ?
B6 B1 H1 123.1(11) . . ?
B2' B1' B4' 114.33(14) . . ?
B2' B1' B10' 110.12(14) . . ?
B4' B1' B10' 65.32(12) . . ?
B2' B1' B5' 59.94(12) . . ?
B4' B1' B5' 119.18(15) . . ?
B10' B1' B5' 63.07(12) . . ?
B2' B1' B3' 60.70(11) . . ?
B4' B1' B3' 58.81(11) . . ?
B10' B1' B3' 104.96(14) . . ?
B5' B1' B3' 107.32(13) . . ?
B2' B1' H1' 116.4(10) . . ?
B4' B1' H1' 115.1(10) . . ?
B10' B1' H1' 125.6(10) . . ?
B5' B1' H1' 120.1(10) . . ?
B3' B1' H1' 121.4(10) . . ?
B7 B2 B11 66.21(12) . . ?
B7 B2 B3 59.76(11) . . ?
B11 B2 B3 113.42(15) . . ?
B7 B2 B1 108.71(14) . . ?
B11 B2 B1 110.05(16) . . ?
B3 B2 B1 59.52(11) . . ?
B7 B2 B6 111.48(15) . . ?
B11 B2 B6 59.83(12) . . ?
B3 B2 B6 108.28(14) . . ?
B1 B2 B6 59.80(12) . . ?
B7 B2 H2 120.7(9) . . ?
B11 B2 H2 116.1(10) . . ?
B3 B2 H2 123.4(10) . . ?
B1 B2 H2 122.0(9) . . ?
B6 B2 H2 119.2(9) . . ?
B7 B2' B1' 117.04(15) . . ?
B7 B2' B5' 63.62(12) . . ?
B1' B2' B5' 61.34(12) . . ?
B7 B2' B3' 113.89(14) . . ?
B1' B2' B3' 61.63(11) . . ?
B5' B2' B3' 109.11(14) . . ?
B7 B2' B8 59.56(11) . . ?
B1' B2' B8 107.13(14) . . ?
B5' B2' B8 103.31(14) . . ?
B3' B2' B8 59.67(11) . . ?
B7 B2' H2' 118.9(10) . . ?
B1' B2' H2' 115.8(10) . . ?
B5' B2' H2' 123.7(10) . . ?
B3' B2' H2' 116.8(10) . . ?
B8 B2' H2' 127.0(10) . . ?
B7 B3 B1 108.42(14) . . ?
B7 B3 B4 112.86(14) . . ?
B1 B3 B4 58.77(11) . . ?
B7 B3 B2 58.58(11) . . ?
B1 B3 B2 60.35(11) . . ?
B4 B3 B2 108.63(14) . . ?
B7 B3 B8 59.40(11) . . ?
B1 B3 B8 109.95(14) . . ?
B4 B3 B8 65.63(11) . . ?
B2 B3 B8 106.40(14) . . ?
B7 B3 H3 121.4(11) . . ?
B1 B3 H3 118.3(11) . . ?
B4 B3 H3 120.6(11) . . ?
B2 B3 H3 118.6(11) . . ?
B8 B3 H3 125.3(11) . . ?
B8' B3' B4' 64.68(12) . . ?
B8' B3' B2' 117.42(14) . . ?
B4' B3' B2' 111.92(15) . . ?
B8' B3' B8 66.84(11) . . ?
B4' B3' B8 117.21(14) . . ?
B2' B3' B8 61.43(11) . . ?
B8' B3' B1' 109.45(15) . . ?
B4' B3' B1' 59.17(12) . . ?
B2' B3' B1' 57.68(11) . . ?
B8 B3' B1' 105.47(13) . . ?
B8' B3' H3' 117.9(11) . . ?
B4' B3' H3' 121.3(10) . . ?
B2' B3' H3' 114.7(11) . . ?
B8 B3' H3' 115.5(10) . . ?
B1' B3' H3' 126.1(10) . . ?
B1 B4 B3 60.38(12) . . ?
B1 B4 B5 58.05(12) . . ?
B3 B4 B5 106.61(14) . . ?
B1 B4 B8 105.30(13) . . ?
B3 B4 B8 58.02(10) . . ?
B5 B4 B8 106.23(13) . . ?
B1 B4 S9 109.89(13) . . ?
B3 B4 S9 108.97(12) . . ?
B5 B4 S9 62.70(9) . . ?
B8 B4 S9 59.89(8) . . ?
B1 B4 H4 129.8(12) . . ?
B3 B4 H4 124.3(12) . . ?
B5 B4 H4 124.4(12) . . ?
B8 B4 H4 118.2(12) . . ?
S9 B4 H4 112.9(12) . . ?
B3' B4' B1' 62.02(12) . . ?
B3' B4' B8' 56.40(11) . . ?
B1' B4' B8' 105.28(14) . . ?
B3' B4' B10' 101.87(14) . . ?
B1' B4' B10' 57.76(12) . . ?
B8' B4' B10' 98.29(13) . . ?
B3' B4' S9' 106.91(12) . . ?
B1' B4' S9' 110.56(13) . . ?
B8' B4' S9' 58.34(9) . . ?
B10' B4' S9' 59.58(9) . . ?
B3' B4' H4' 125.5(12) . . ?
B1' B4' H4' 119.4(12) . . ?
B8' B4' H4' 129.0(11) . . ?
B10' B4' H4' 125.2(11) . . ?
S9' B4' H4' 119.3(12) . . ?
B1 B5 B6 61.69(13) . . ?
B1 B5 B4 58.17(12) . . ?
B6 B5 B4 108.61(15) . . ?
B1 B5 B10 107.11(15) . . ?
B6 B5 B10 58.13(12) . . ?
B4 B5 B10 108.95(13) . . ?
B1 B5 S9 109.93(12) . . ?
B6 B5 S9 110.11(13) . . ?
B4 B5 S9 62.64(9) . . ?
B10 B5 S9 61.52(9) . . ?
B1 B5 H5 129.6(10) . . ?
B6 B5 H5 127.9(11) . . ?
B4 B5 H5 119.0(10) . . ?
B10 B5 H5 118.7(10) . . ?
S9 B5 H5 109.7(11) . . ?
B2' B5' B1' 58.73(11) . . ?
B2' B5' B7 56.78(11) . . ?
B1' B5' B7 108.84(14) . . ?
B2' B5' B10' 105.35(14) . . ?
B1' B5' B10' 58.26(11) . . ?
B7 B5' B10' 116.37(15) . . ?
B2' B5' H5' 123.3(11) . . ?
B1' B5' H5' 117.9(11) . . ?
B7 B5' H5' 120.3(11) . . ?
B10' B5' H5' 118.9(11) . . ?
B2' B5' H51' 124.7(10) . . ?
B1' B5' H51' 105.7(10) . . ?
B7 B5' H51' 88.3(10) . . ?
B10' B5' H51' 49.9(10) . . ?
H5' B5' H51' 110.9(15) . . ?
B5 B6 B10 64.64(12) . . ?
B5 B6 B11 114.25(15) . . ?
B10 B6 B11 62.27(12) . . ?
B5 B6 B1 58.82(12) . . ?
B10 B6 B1 109.97(15) . . ?
B11 B6 B1 108.63(14) . . ?
B5 B6 B2 107.85(15) . . ?
B10 B6 B2 107.67(14) . . ?
B11 B6 B2 58.36(12) . . ?
B1 B6 B2 59.56(12) . . ?
B5 B6 H6 118.6(13) . . ?
B10 B6 H6 121.6(13) . . ?
B11 B6 H6 120.9(12) . . ?
B1 B6 H6 119.9(12) . . ?
B2 B6 H6 122.4(13) . . ?
B2' B7 B2 160.71(17) . . ?
B2' B7 B3 123.19(15) . . ?
B2 B7 B3 61.66(12) . . ?
B2' B7 B8 63.97(11) . . ?
B2 B7 B8 110.98(14) . . ?
B3 B7 B8 62.10(11) . . ?
B2' B7 B5' 59.60(11) . . ?
B2 B7 B5' 137.34(16) . . ?
B3 B7 B5' 118.78(14) . . ?
B8 B7 B5' 103.58(13) . . ?
B2' B7 B11 105.53(14) . . ?
B2 B7 B11 57.31(11) . . ?
B3 B7 B11 107.85(13) . . ?
B8 B7 B11 109.55(13) . . ?
B5' B7 B11 131.49(15) . . ?
B7 B8 B3' 110.38(13) . . ?
B7 B8 B3 58.50(11) . . ?
B3' B8 B3 139.68(15) . . ?
B7 B8 B2' 56.47(11) . . ?
B3' B8 B2' 58.89(11) . . ?
B3 B8 B2' 112.65(14) . . ?
B7 B8 B8' 125.14(14) . . ?
B3' B8 B8' 54.03(10) . . ?
B3 B8 B8' 98.20(13) . . ?
B2' B8 B8' 104.66(12) . . ?
B7 B8 B4 104.62(13) . . ?
B3' B8 B4 143.73(14) . . ?
B3 B8 B4 56.35(11) . . ?
B2' B8 B4 156.62(14) . . ?
B8' B8 B4 97.68(12) . . ?
B7 B8 S9 113.35(12) . . ?
B3' B8 S9 110.71(12) . . ?
B3 B8 S9 108.91(11) . . ?
B2' B8 S9 110.59(12) . . ?
B8' B8 S9 121.35(12) . . ?
B4 B8 S9 61.46(8) . . ?
B3' B8' S9' 113.17(13) . . ?
B3' B8' B4' 58.92(11) . . ?
S9' B8' B4' 63.15(10) . . ?
B3' B8' B8 59.14(11) . . ?
S9' B8' B8 114.02(13) . . ?
B4' B8' B8 106.76(13) . . ?
B3' B8' H8' 124.5(11) . . ?
S9' B8' H8' 116.5(11) . . ?
B4' B8' H8' 128.8(11) . . ?
B8 B8' H8' 116.7(11) . . ?
B6 B10 B11 58.92(12) . . ?
B6 B10 B5 57.23(12) . . ?
B11 B10 B5 105.66(14) . . ?
B6 B10 S9 109.98(13) . . ?
B11 B10 S9 112.74(12) . . ?
B5 B10 S9 62.24(9) . . ?
B6 B10 H10 126.3(12) . . ?
B11 B10 H10 129.9(13) . . ?
B5 B10 H10 116.8(12) . . ?
S9 B10 H10 109.9(13) . . ?
B6 B10 H101 100.3(10) . . ?
B11 B10 H101 41.8(10) . . ?
B5 B10 H101 131.8(10) . . ?
S9 B10 H101 94.7(10) . . ?
H10 B10 H101 110.6(15) . . ?
B1' B10' B5' 58.67(11) . . ?
B1' B10' B4' 56.92(11) . . ?
B5' B10' B4' 108.30(14) . . ?
B1' B10' S9' 111.01(13) . . ?
B5' B10' S9' 123.49(13) . . ?
B4' B10' S9' 60.93(9) . . ?
B1' B10' H10' 125.6(10) . . ?
B5' B10' H10' 119.7(11) . . ?
B4' B10' H10' 121.3(11) . . ?
S9' B10' H10' 110.0(10) . . ?
B1' B10' H51' 98.2(8) . . ?
B5' B10' H51' 41.7(8) . . ?
B4' B10' H51' 130.0(9) . . ?
S9' B10' H51' 99.5(8) . . ?
H10' B10' H51' 108.5(13) . . ?
B2 B11 B6 61.81(12) . . ?
B2 B11 B10 107.66(15) . . ?
B6 B11 B10 58.82(12) . . ?
B2 B11 B7 56.48(11) . . ?
B6 B11 B7 105.52(14) . . ?
B10 B11 B7 106.07(14) . . ?
B2 B11 H11 122.4(11) . . ?
B6 B11 H11 120.9(11) . . ?
B10 B11 H11 121.6(11) . . ?
B7 B11 H11 125.3(11) . . ?
B2 B11 H101 131.1(10) . . ?
B6 B11 H101 102.5(10) . . ?
B10 B11 H101 44.2(10) . . ?
B7 B11 H101 89.6(10) . . ?
H11 B11 H101 105.6(15) . . ?
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
S9 B8 1.981(2) . ?
S9 B10 1.999(2) . ?
S9 B4 2.011(2) . ?
S9 B5 2.013(2) . ?
S9' B8' 1.855(2) . ?
S9' B10' 1.919(2) . ?
S9' B4' 1.945(2) . ?
B1 B5 1.747(3) . ?
B1 B4 1.750(3) . ?
B1 B3 1.779(3) . ?
B1 B2 1.794(3) . ?
B1 B6 1.798(3) . ?
B1 H1 1.04(2) . ?
B1' B2' 1.746(3) . ?
B1' B4' 1.768(3) . ?
B1' B10' 1.785(3) . ?
B1' B5' 1.793(3) . ?
B1' B3' 1.818(3) . ?
B1' H1' 1.115(19) . ?
B2 B7 1.735(3) . ?
B2 B11 1.752(3) . ?
B2 B3 1.790(3) . ?
B2 B6 1.814(3) . ?
B2 H2 1.091(18) . ?
B2' B7 1.715(3) . ?
B2' B5' 1.768(3) . ?
B2' B3' 1.802(3) . ?
B2' B8 1.848(3) . ?
B2' H2' 1.110(19) . ?
B3 B7 1.757(3) . ?
B3 B4 1.787(3) . ?
B3 B8 1.821(3) . ?
B3 H3 1.11(2) . ?
B3' B8' 1.713(3) . ?
B3' B4' 1.761(3) . ?
B3' B8 1.817(3) . ?
B3' H3' 1.05(2) . ?
B4 B5 1.847(3) . ?
B4 B8 1.956(3) . ?
B4 H4 1.05(2) . ?
B4' B8' 1.859(3) . ?
B4' B10' 1.917(3) . ?
B4' H4' 1.02(2) . ?
B5 B6 1.760(3) . ?
B5 B10 1.891(3) . ?
B5 H5 1.033(19) . ?
B5' B7 1.836(3) . ?
B5' B10' 1.871(3) . ?
B5' H5' 1.07(2) . ?
B5' H51' 1.24(2) . ?
B6 B10 1.777(3) . ?
B6 B11 1.779(3) . ?
B6 H6 1.04(2) . ?
B7 B8 1.774(3) . ?
B7 B11 1.905(3) . ?
B8 B8' 1.946(3) . ?
B8' H8' 1.05(2) . ?
B10 B11 1.838(3) . ?
B10 H10 1.03(2) . ?
B10 H101 1.28(2) . ?
B10' H10' 1.11(2) . ?
B10' H51' 1.43(2) . ?
B11 H11 1.04(2) . ?
B11 H101 1.23(2) . ?
