#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006633.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_7006633
loop_
_publ_author_name
'Machácek, Jan'
'Plesek, Jaromír'
'Holub, Josef'
'Hnyk, Drahomír'
'Vsetecka, Václav'
'Císarová, Ivana'
'Kaupp, Martin'
'Stíbr, Bohumil'
_publ_section_title
;
 New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its
 halogenation reactions. The effect of the halogen on the dipole
 moments and the NMR spectra and the importance of spin-orbit coupling
 for the 11B chemical shifts.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1024
_journal_page_last               1029
_journal_paper_doi               10.1039/b512345c
_journal_year                    2006
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'B11 Cl H10 S'
_chemical_formula_sum            'B11 Cl H10 S'
_chemical_formula_weight         196.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.599(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   24.432(2)
_cell_length_b                   14.353(4)
_cell_length_c                   24.639(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13.5
_cell_volume                     8189(3)
_computing_cell_refinement       'Enraf-Nonius CAD4 Version 5.0'
_computing_data_collection       'Enraf-Nonius CAD4 Version 5.0'
_computing_data_reduction        'Jana98 (Petricek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4-MACHIII
_diffrn_measurement_method       'theta-2theta scan'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7343
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  1hour
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0248
_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)+(0.0411P)²+6.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                6043
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512345c.txt
_cod_data_source_block           sb11cl
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cl1 Cl -0.050791(17) 0.70280(3) 0.288254(17) 0.02535(10) Uani 1 1 d . . .
S1 S -0.171434(18) 0.79150(3) 0.429657(19) 0.02566(10) Uani 1 1 d . . .
B2 B -0.09155(8) 0.73895(14) 0.45156(8) 0.0234(4) Uani 1 1 d . . .
B3 B -0.10365(8) 0.85914(14) 0.41983(9) 0.0244(4) Uani 1 1 d . . .
B4 B -0.17256(9) 0.85813(14) 0.35759(9) 0.0256(4) Uani 1 1 d . . .
B5 B -0.20321(8) 0.73648(15) 0.35108(9) 0.0260(4) Uani 1 1 d . . .
B6 B -0.15311(9) 0.66279(14) 0.40895(9) 0.0254(4) Uani 1 1 d . . .
B7 B -0.05656(8) 0.77922(13) 0.40380(8) 0.0202(4) Uani 1 1 d . . .
B8 B -0.10416(8) 0.84954(13) 0.34849(8) 0.0215(4) Uani 1 1 d . . .
B9 B -0.16300(8) 0.77706(14) 0.30787(8) 0.0226(4) Uani 1 1 d . . .
B10 B -0.15128(8) 0.66218(13) 0.33804(8) 0.0227(4) Uani 1 1 d . . .
B11 B -0.08551(8) 0.66362(13) 0.39733(8) 0.0220(4) Uani 1 1 d . . .
B12 B -0.09183(8) 0.73103(12) 0.33514(8) 0.0183(4) Uani 1 1 d . . .
Cl2 Cl 0.193111(18) 0.30718(3) 0.450032(19) 0.02872(11) Uani 1 1 d . . .
S21 S 0.095489(19) 0.62399(3) 0.346054(19) 0.02696(11) Uani 1 1 d . . .
B22 B 0.16835(9) 0.61248(14) 0.41239(9) 0.0256(4) Uani 1 1 d . . .
B23 B 0.16780(9) 0.56339(14) 0.34128(9) 0.0266(4) Uani 1 1 d . . .
B24 B 0.09740(9) 0.49970(14) 0.30909(9) 0.0288(4) Uani 1 1 d . . .
B25 B 0.05450(9) 0.51005(14) 0.36017(9) 0.0279(4) Uani 1 1 d . . .
B26 B 0.09833(9) 0.57943(14) 0.42392(9) 0.0267(4) Uani 1 1 d . . .
B27 B 0.20364(8) 0.50767(14) 0.40689(8) 0.0229(4) Uani 1 1 d . . .
B28 B 0.16168(8) 0.44167(14) 0.34586(8) 0.0240(4) Uani 1 1 d . . .
B29 B 0.09517(8) 0.40999(14) 0.35696(9) 0.0251(4) Uani 1 1 d . . .
B210 B 0.09560(8) 0.45704(14) 0.42462(9) 0.0243(4) Uani 1 1 d . . .
B211 B 0.16276(8) 0.51741(14) 0.45560(8) 0.0235(4) Uani 1 1 d . . .
B212 B 0.16029(8) 0.41298(13) 0.41576(8) 0.0204(4) Uani 1 1 d . . .
Cl3 Cl 0.037708(18) 0.88901(3) 0.537430(19) 0.03084(11) Uani 1 1 d . . .
S31 S 0.17679(2) 0.65529(3) 0.69159(2) 0.03485(12) Uani 1 1 d . . .
B32 B 0.17727(10) 0.79478(16) 0.69408(9) 0.0338(5) Uani 1 1 d . . .
B33 B 0.19888(9) 0.73553(15) 0.63593(9) 0.0289(4) Uani 1 1 d . . .
B34 B 0.14683(9) 0.63754(15) 0.60644(9) 0.0297(4) Uani 1 1 d . . .
B35 B 0.09340(10) 0.63560(16) 0.64700(11) 0.0358(5) Uani 1 1 d . . .
B36 B 0.11207(11) 0.73236(17) 0.70090(10) 0.0365(5) Uani 1 1 d . . .
B37 B 0.15776(8) 0.83878(14) 0.62421(9) 0.0264(4) Uani 1 1 d . . .
B38 B 0.13989(9) 0.74633(14) 0.57246(9) 0.0256(4) Uani 1 1 d . . .
B39 B 0.07794(9) 0.68719(14) 0.57903(9) 0.0290(4) Uani 1 1 d . . .
B310 B 0.05720(9) 0.74298(15) 0.63447(10) 0.0294(5) Uani 1 1 d . . .
B311 B 0.10657(9) 0.83678(15) 0.66242(9) 0.0276(4) Uani 1 1 d . . .
B312 B 0.08436(8) 0.81030(13) 0.58839(8) 0.0214(4) Uani 1 1 d . . .
Cl4 Cl 0.221422(19) 1.00164(3) 0.31090(2) 0.03477(12) Uani 1 1 d . . .
S41 S 0.055218(18) 0.97574(3) 0.410496(19) 0.02633(11) Uani 1 1 d . . .
B42 B 0.10954(9) 0.87515(13) 0.40457(9) 0.0246(4) Uani 1 1 d . . .
B43 B 0.14053(9) 0.97865(15) 0.45057(9) 0.0281(4) Uani 1 1 d . . .
B44 B 0.10558(9) 1.08635(14) 0.41135(9) 0.0270(4) Uani 1 1 d . . .
B45 B 0.05289(8) 1.04900(14) 0.34060(9) 0.0247(4) Uani 1 1 d . . .
B46 B 0.05538(8) 0.91837(14) 0.33642(9) 0.0253(4) Uani 1 1 d . . .
B47 B 0.17688(8) 0.92388(14) 0.40795(9) 0.0242(4) Uani 1 1 d . . .
B48 B 0.17445(8) 1.04835(14) 0.41187(9) 0.0265(4) Uani 1 1 d . . .
B49 B 0.12273(8) 1.09007(13) 0.34715(9) 0.0247(4) Uani 1 1 d . . .
B410 B 0.09293(8) 0.99085(14) 0.30307(8) 0.0231(4) Uani 1 1 d . . .
B411 B 0.12658(8) 0.88822(13) 0.34072(8) 0.0217(4) Uani 1 1 d . . .
B412 B 0.16692(8) 0.99265(13) 0.34526(8) 0.0215(4) Uani 1 1 d . . .
H2 H -0.0752(8) 0.7294(13) 0.4954(8) 0.031(5) Uiso 1 1 d . . .
H3 H -0.0948(8) 0.9186(13) 0.4468(8) 0.030(5) Uiso 1 1 d . . .
H4 H -0.2005(8) 0.9167(14) 0.3511(8) 0.034(5) Uiso 1 1 d . . .
H5 H -0.2476(9) 0.7292(14) 0.3413(8) 0.034(5) Uiso 1 1 d . . .
H6 H -0.1709(8) 0.6133(14) 0.4301(8) 0.037(5) Uiso 1 1 d . . .
H7 H -0.0130(8) 0.7907(13) 0.4178(8) 0.026(5) Uiso 1 1 d . . .
H8 H -0.0885(7) 0.9069(12) 0.3304(7) 0.023(4) Uiso 1 1 d . . .
H9 H -0.1853(9) 0.7883(14) 0.2628(9) 0.039(6) Uiso 1 1 d . . .
H10 H -0.1660(8) 0.6000(13) 0.3125(8) 0.028(5) Uiso 1 1 d . . .
H11 H -0.0585(8) 0.6030(14) 0.4091(8) 0.036(5) Uiso 1 1 d . . .
H22 H 0.1863(8) 0.6806(13) 0.4241(8) 0.028(5) Uiso 1 1 d . . .
H23 H 0.1865(8) 0.6034(14) 0.3150(8) 0.038(6) Uiso 1 1 d . . .
H24 H 0.0773(9) 0.5026(15) 0.2643(10) 0.046(6) Uiso 1 1 d . . .
H25 H 0.0111(9) 0.5200(14) 0.3445(8) 0.034(5) Uiso 1 1 d . . .
H26 H 0.0762(8) 0.6294(14) 0.4434(9) 0.037(5) Uiso 1 1 d . . .
H27 H 0.2473(8) 0.5064(13) 0.4216(8) 0.028(5) Uiso 1 1 d . . .
H28 H 0.1823(8) 0.3971(14) 0.3228(8) 0.035(5) Uiso 1 1 d . . .
H29 H 0.0730(8) 0.3435(14) 0.3406(8) 0.032(5) Uiso 1 1 d . . .
H210 H 0.0739(8) 0.4248(14) 0.4518(8) 0.035(5) Uiso 1 1 d . . .
H211 H 0.1833(8) 0.5234(13) 0.5019(8) 0.032(5) Uiso 1 1 d . . .
H32 H 0.2089(9) 0.8189(15) 0.7311(9) 0.042(6) Uiso 1 1 d . . .
H33 H 0.2433(9) 0.7274(14) 0.6398(9) 0.039(6) Uiso 1 1 d . . .
H34 H 0.1612(9) 0.5728(14) 0.5944(8) 0.037(5) Uiso 1 1 d . . .
H35 H 0.0799(9) 0.5724(16) 0.6576(9) 0.046(6) Uiso 1 1 d . . .
H36 H 0.1081(9) 0.7226(15) 0.7416(10) 0.052(6) Uiso 1 1 d . . .
H37 H 0.1767(8) 0.9012(14) 0.6156(8) 0.037(5) Uiso 1 1 d . . .
H38 H 0.1480(8) 0.7507(14) 0.5328(9) 0.035(5) Uiso 1 1 d . . .
H39 H 0.0467(8) 0.6561(14) 0.5419(8) 0.036(5) Uiso 1 1 d . . .
H310 H 0.0145(9) 0.7457(14) 0.6319(9) 0.037(5) Uiso 1 1 d . . .
H311 H 0.0941(8) 0.8987(14) 0.6786(8) 0.036(5) Uiso 1 1 d . . .
H42 H 0.1016(8) 0.8129(14) 0.4240(9) 0.036(5) Uiso 1 1 d . . .
H43 H 0.1496(9) 0.9739(14) 0.4956(9) 0.039(6) Uiso 1 1 d . . .
H44 H 0.0962(8) 1.1427(14) 0.4350(8) 0.037(5) Uiso 1 1 d . . .
H45 H 0.0127(8) 1.0819(13) 0.3247(8) 0.029(5) Uiso 1 1 d . . .
H46 H 0.0155(8) 0.8798(14) 0.3173(8) 0.036(5) Uiso 1 1 d . . .
H47 H 0.2155(8) 0.8855(14) 0.4290(8) 0.033(5) Uiso 1 1 d . . .
H48 H 0.2111(9) 1.0848(14) 0.4352(8) 0.038(5) Uiso 1 1 d . . .
H49 H 0.1270(8) 1.1563(14) 0.3289(8) 0.033(5) Uiso 1 1 d . . .
H410 H 0.0800(8) 0.9949(13) 0.2565(9) 0.035(5) Uiso 1 1 d . . .
H411 H 0.1325(8) 0.8249(13) 0.3191(8) 0.030(5) 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
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'
Cl Cl 0.1484 0.1585 '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
B2 S1 B3 56.02(8) . . ?
B2 S1 B5 98.98(8) . . ?
B3 S1 B5 98.91(8) . . ?
B2 S1 B6 56.16(8) . . ?
B3 S1 B6 98.96(8) . . ?
B5 S1 B6 55.96(9) . . ?
B2 S1 B4 98.93(8) . . ?
B3 S1 B4 55.98(8) . . ?
B5 S1 B4 56.07(8) . . ?
B6 S1 B4 98.91(8) . . ?
B7 B2 B11 61.17(10) . . ?
B7 B2 B3 57.66(10) . . ?
B11 B2 B3 106.75(13) . . ?
B7 B2 B6 106.85(13) . . ?
B11 B2 B6 57.76(10) . . ?
B3 B2 B6 108.01(13) . . ?
B7 B2 S1 109.66(12) . . ?
B11 B2 S1 109.73(12) . . ?
B3 B2 S1 62.01(9) . . ?
B6 B2 S1 62.06(9) . . ?
B7 B2 H2 129.3(11) . . ?
B11 B2 H2 127.8(11) . . ?
B3 B2 H2 120.9(11) . . ?
B6 B2 H2 118.7(11) . . ?
S1 B2 H2 110.6(11) . . ?
B7 B3 B8 61.35(11) . . ?
B7 B3 B2 57.74(10) . . ?
B8 B3 B2 107.10(13) . . ?
B7 B3 B4 106.96(13) . . ?
B8 B3 B4 57.70(10) . . ?
B2 B3 B4 108.26(13) . . ?
B7 B3 S1 109.71(12) . . ?
B8 B3 S1 109.92(12) . . ?
B2 B3 S1 61.98(8) . . ?
B4 B3 S1 62.26(9) . . ?
B7 B3 H3 130.5(10) . . ?
B8 B3 H3 128.6(10) . . ?
B2 B3 H3 120.3(10) . . ?
B4 B3 H3 117.9(10) . . ?
S1 B3 H3 109.0(10) . . ?
B9 B4 B8 61.47(11) . . ?
B9 B4 B3 106.85(13) . . ?
B8 B4 B3 57.67(10) . . ?
B9 B4 B5 57.69(11) . . ?
B8 B4 B5 106.96(13) . . ?
B3 B4 B5 107.71(13) . . ?
B9 B4 S1 109.47(12) . . ?
B8 B4 S1 109.47(12) . . ?
B3 B4 S1 61.76(9) . . ?
B5 B4 S1 61.82(9) . . ?
B9 B4 H4 129.8(11) . . ?
B8 B4 H4 128.9(11) . . ?
B3 B4 H4 118.8(11) . . ?
B5 B4 H4 120.0(11) . . ?
S1 B4 H4 109.6(10) . . ?
B9 B5 B10 61.16(11) . . ?
B9 B5 B6 106.89(13) . . ?
B10 B5 B6 57.72(11) . . ?
B9 B5 B4 57.50(11) . . ?
B10 B5 B4 106.62(13) . . ?
B6 B5 B4 108.14(13) . . ?
B9 B5 S1 109.55(12) . . ?
B10 B5 S1 109.56(12) . . ?
B6 B5 S1 62.04(9) . . ?
B4 B5 S1 62.11(9) . . ?
B9 B5 H5 129.5(11) . . ?
B10 B5 H5 130.9(11) . . ?
B6 B5 H5 119.9(11) . . ?
B4 B5 H5 118.1(11) . . ?
S1 B5 H5 108.6(11) . . ?
B10 B6 B11 61.17(11) . . ?
B10 B6 B5 57.80(11) . . ?
B11 B6 B5 106.84(13) . . ?
B10 B6 B2 106.68(13) . . ?
B11 B6 B2 57.61(10) . . ?
B5 B6 B2 107.88(13) . . ?
B10 B6 S1 109.59(12) . . ?
B11 B6 S1 109.37(11) . . ?
B5 B6 S1 62.00(9) . . ?
B2 B6 S1 61.78(9) . . ?
B10 B6 H6 129.2(11) . . ?
B11 B6 H6 129.8(11) . . ?
B5 B6 H6 118.9(11) . . ?
B2 B6 H6 119.8(11) . . ?
S1 B6 H6 109.6(11) . . ?
B3 B7 B2 64.60(11) . . ?
B3 B7 B12 108.36(13) . . ?
B2 B7 B12 108.53(13) . . ?
B3 B7 B11 110.90(13) . . ?
B2 B7 B11 59.50(10) . . ?
B12 B7 B11 59.76(10) . . ?
B3 B7 B8 59.40(11) . . ?
B2 B7 B8 110.96(13) . . ?
B12 B7 B8 59.69(10) . . ?
B11 B7 B8 108.16(13) . . ?
B3 B7 H7 120.4(10) . . ?
B2 B7 H7 120.3(10) . . ?
B12 B7 H7 121.3(10) . . ?
B11 B7 H7 121.2(10) . . ?
B8 B7 H7 121.2(10) . . ?
B4 B8 B3 64.64(11) . . ?
B4 B8 B12 108.33(13) . . ?
B3 B8 B12 108.20(13) . . ?
B4 B8 B7 110.76(13) . . ?
B3 B8 B7 59.24(11) . . ?
B12 B8 B7 59.65(10) . . ?
B4 B8 B9 59.22(11) . . ?
B3 B8 B9 110.55(13) . . ?
B12 B8 B9 59.71(10) . . ?
B7 B8 B9 107.87(13) . . ?
B4 B8 H8 118.8(9) . . ?
B3 B8 H8 118.0(10) . . ?
B12 B8 H8 124.0(9) . . ?
B7 B8 H8 121.4(9) . . ?
B9 B8 H8 123.0(9) . . ?
B4 B9 B5 64.80(11) . . ?
B4 B9 B12 108.28(14) . . ?
B5 B9 B12 108.37(14) . . ?
B4 B9 B10 111.03(14) . . ?
B5 B9 B10 59.47(11) . . ?
B12 B9 B10 59.64(10) . . ?
B4 B9 B8 59.31(11) . . ?
B5 B9 B8 110.85(14) . . ?
B12 B9 B8 59.54(10) . . ?
B10 B9 B8 107.91(13) . . ?
B4 B9 H9 118.8(11) . . ?
B5 B9 H9 118.3(11) . . ?
B12 B9 H9 123.7(11) . . ?
B10 B9 H9 121.6(11) . . ?
B8 B9 H9 122.5(11) . . ?
B6 B10 B5 64.47(11) . . ?
B6 B10 B12 108.47(13) . . ?
B5 B10 B12 108.41(13) . . ?
B6 B10 B11 59.47(11) . . ?
B5 B10 B11 110.75(13) . . ?
B12 B10 B11 59.67(10) . . ?
B6 B10 B9 110.80(13) . . ?
B5 B10 B9 59.37(11) . . ?
B12 B10 B9 59.78(10) . . ?
B11 B10 B9 108.06(13) . . ?
B6 B10 H10 118.1(10) . . ?
B5 B10 H10 118.6(10) . . ?
B12 B10 H10 123.9(10) . . ?
B11 B10 H10 121.8(10) . . ?
B9 B10 H10 122.4(10) . . ?
B2 B11 B6 64.63(11) . . ?
B2 B11 B12 108.34(13) . . ?
B6 B11 B12 108.38(13) . . ?
B2 B11 B7 59.33(10) . . ?
B6 B11 B7 110.82(13) . . ?
B12 B11 B7 59.70(10) . . ?
B2 B11 B10 110.78(13) . . ?
B6 B11 B10 59.36(11) . . ?
B12 B11 B10 59.68(10) . . ?
B7 B11 B10 107.99(13) . . ?
B2 B11 H11 119.1(11) . . ?
B6 B11 H11 118.5(11) . . ?
B12 B11 H11 123.4(11) . . ?
B7 B11 H11 122.3(11) . . ?
B10 B11 H11 121.6(11) . . ?
B7 B12 B11 60.54(10) . . ?
B7 B12 B8 60.66(11) . . ?
B11 B12 B8 109.58(13) . . ?
B7 B12 B10 109.44(13) . . ?
B11 B12 B10 60.65(11) . . ?
B8 B12 B10 109.64(12) . . ?
B7 B12 B9 109.51(13) . . ?
B11 B12 B9 109.48(12) . . ?
B8 B12 B9 60.75(11) . . ?
B10 B12 B9 60.58(11) . . ?
B7 B12 Cl1 119.90(12) . . ?
B11 B12 Cl1 121.17(12) . . ?
B8 B12 Cl1 119.75(11) . . ?
B10 B12 Cl1 122.02(12) . . ?
B9 B12 Cl1 121.22(12) . . ?
B26 S21 B22 56.05(8) . . ?
B26 S21 B25 55.94(9) . . ?
B22 S21 B25 98.87(8) . . ?
B26 S21 B23 98.95(8) . . ?
B22 S21 B23 56.08(8) . . ?
B25 S21 B23 98.88(8) . . ?
B26 S21 B24 98.74(9) . . ?
B22 S21 B24 98.83(8) . . ?
B25 S21 B24 55.94(9) . . ?
B23 S21 B24 55.98(9) . . ?
B27 B22 B211 61.27(11) . . ?
B27 B22 B26 106.70(13) . . ?
B211 B22 B26 57.62(11) . . ?
B27 B22 B23 57.81(11) . . ?
B211 B22 B23 107.05(13) . . ?
B26 B22 B23 107.99(13) . . ?
B27 B22 S21 109.71(12) . . ?
B211 B22 S21 109.69(12) . . ?
B26 B22 S21 61.96(9) . . ?
B23 B22 S21 62.04(9) . . ?
B27 B22 H22 129.1(10) . . ?
B211 B22 H22 130.3(10) . . ?
B26 B22 H22 120.2(10) . . ?
B23 B22 H22 118.2(10) . . ?
S21 B22 H22 109.0(10) . . ?
B28 B23 B27 61.26(11) . . ?
B28 B23 B24 57.37(11) . . ?
B27 B23 B24 106.57(13) . . ?
B28 B23 B22 106.68(13) . . ?
B27 B23 B22 57.57(11) . . ?
B24 B23 B22 107.91(13) . . ?
B28 B23 S21 109.40(12) . . ?
B27 B23 S21 109.37(12) . . ?
B24 B23 S21 62.12(9) . . ?
B22 B23 S21 61.87(9) . . ?
B28 B23 H23 129.2(11) . . ?
B27 B23 H23 127.9(11) . . ?
B24 B23 H23 120.9(11) . . ?
B22 B23 H23 118.9(11) . . ?
S21 B23 H23 110.9(11) . . ?
B28 B24 B29 61.30(11) . . ?
B28 B24 B25 106.85(14) . . ?
B29 B24 B25 57.76(11) . . ?
B28 B24 B23 57.73(11) . . ?
B29 B24 B23 106.98(14) . . ?
B25 B24 B23 107.95(13) . . ?
B28 B24 S21 109.50(12) . . ?
B29 B24 S21 109.61(13) . . ?
B25 B24 S21 61.89(9) . . ?
B23 B24 S21 61.90(9) . . ?
B28 B24 H24 126.9(12) . . ?
B29 B24 H24 128.8(12) . . ?
B25 B24 H24 121.5(12) . . ?
B23 B24 H24 118.6(12) . . ?
S21 B24 H24 111.6(12) . . ?
B210 B25 B29 61.33(11) . . ?
B210 B25 B26 57.70(11) . . ?
B29 B25 B26 106.87(14) . . ?
B210 B25 B24 106.87(14) . . ?
B29 B25 B24 57.57(11) . . ?
B26 B25 B24 108.07(13) . . ?
B210 B25 S21 109.68(12) . . ?
B29 B25 S21 109.69(12) . . ?
B26 B25 S21 61.96(9) . . ?
B24 B25 S21 62.17(9) . . ?
B210 B25 H25 129.0(11) . . ?
B29 B25 H25 129.3(11) . . ?
B26 B25 H25 119.3(11) . . ?
B24 B25 H25 119.6(11) . . ?
S21 B25 H25 109.8(11) . . ?
B210 B26 B211 61.42(11) . . ?
B210 B26 B25 57.69(11) . . ?
B211 B26 B25 107.06(14) . . ?
B210 B26 B22 107.01(13) . . ?
B211 B26 B22 57.78(11) . . ?
B25 B26 B22 108.09(13) . . ?
B210 B26 S21 109.80(12) . . ?
B211 B26 S21 109.84(12) . . ?
B25 B26 S21 62.11(9) . . ?
B22 B26 S21 61.99(9) . . ?
B210 B26 H26 128.6(11) . . ?
B211 B26 H26 129.3(11) . . ?
B25 B26 H26 118.9(11) . . ?
B22 B26 H26 120.0(11) . . ?
S21 B26 H26 109.8(11) . . ?
B22 B27 B23 64.62(11) . . ?
B22 B27 B212 108.54(13) . . ?
B23 B27 B212 108.53(13) . . ?
B22 B27 B211 59.42(11) . . ?
B23 B27 B211 110.96(14) . . ?
B212 B27 B211 59.82(10) . . ?
B22 B27 B28 110.63(14) . . ?
B23 B27 B28 59.22(11) . . ?
B212 B27 B28 59.79(10) . . ?
B211 B27 B28 108.07(13) . . ?
B22 B27 H27 118.3(11) . . ?
B23 B27 H27 119.7(11) . . ?
B212 B27 H27 122.9(11) . . ?
B211 B27 H27 120.6(11) . . ?
B28 B27 H27 123.1(11) . . ?
B24 B28 B23 64.90(12) . . ?
B24 B28 B212 108.62(14) . . ?
B23 B28 B212 108.64(13) . . ?
B24 B28 B29 59.51(11) . . ?
B23 B28 B29 111.21(14) . . ?
B212 B28 B29 59.71(11) . . ?
B24 B28 B27 111.11(14) . . ?
B23 B28 B27 59.52(11) . . ?
B212 B28 B27 59.62(10) . . ?
B29 B28 B27 108.03(13) . . ?
B24 B28 H28 120.0(10) . . ?
B23 B28 H28 119.3(10) . . ?
B212 B28 H28 121.8(10) . . ?
B29 B28 H28 121.9(10) . . ?
B27 B28 H28 120.9(10) . . ?
B24 B29 B25 64.66(12) . . ?
B24 B29 B212 108.52(14) . . ?
B25 B29 B212 108.33(14) . . ?
B24 B29 B28 59.19(11) . . ?
B25 B29 B28 110.61(14) . . ?
B212 B29 B28 59.90(10) . . ?
B24 B29 B210 110.80(14) . . ?
B25 B29 B210 59.22(11) . . ?
B212 B29 B210 59.72(10) . . ?
B28 B29 B210 108.03(13) . . ?
B24 B29 H29 120.1(10) . . ?
B25 B29 H29 120.1(10) . . ?
B212 B29 H29 121.6(10) . . ?
B28 B29 H29 121.6(10) . . ?
B210 B29 H29 121.3(10) . . ?
B25 B210 B26 64.61(12) . . ?
B25 B210 B212 108.46(14) . . ?
B26 B210 B212 108.41(14) . . ?
B25 B210 B211 110.86(14) . . ?
B26 B210 B211 59.32(11) . . ?
B212 B210 B211 59.79(10) . . ?
B25 B210 B29 59.45(11) . . ?
B26 B210 B29 110.83(14) . . ?
B212 B210 B29 59.65(10) . . ?
B211 B210 B29 108.06(13) . . ?
B25 B210 H210 119.5(10) . . ?
B26 B210 H210 117.5(10) . . ?
B212 B210 H210 123.6(10) . . ?
B211 B210 H210 120.3(10) . . ?
B29 B210 H210 123.7(10) . . ?
B26 B211 B22 64.59(11) . . ?
B26 B211 B212 108.23(14) . . ?
B22 B211 B212 108.29(14) . . ?
B26 B211 B27 110.64(14) . . ?
B22 B211 B27 59.31(11) . . ?
B212 B211 B27 59.63(10) . . ?
B26 B211 B210 59.26(11) . . ?
B22 B211 B210 110.67(14) . . ?
B212 B211 B210 59.63(11) . . ?
B27 B211 B210 107.81(13) . . ?
B26 B211 H211 118.1(10) . . ?
B22 B211 H211 118.1(10) . . ?
B212 B211 H211 124.4(10) . . ?
B27 B211 H211 122.4(10) . . ?
B210 B211 H211 122.3(10) . . ?
B27 B212 B29 109.35(13) . . ?
B27 B212 B210 109.31(13) . . ?
B29 B212 B210 60.63(11) . . ?
B27 B212 B211 60.55(11) . . ?
B29 B212 B211 109.47(13) . . ?
B210 B212 B211 60.58(11) . . ?
B27 B212 B28 60.59(11) . . ?
B29 B212 B28 60.39(11) . . ?
B210 B212 B28 109.14(13) . . ?
B211 B212 B28 109.29(13) . . ?
B27 B212 Cl2 120.62(12) . . ?
B29 B212 Cl2 120.77(12) . . ?
B210 B212 Cl2 121.55(12) . . ?
B211 B212 Cl2 121.35(12) . . ?
B28 B212 Cl2 120.42(12) . . ?
B33 S31 B36 99.01(9) . . ?
B33 S31 B35 98.94(9) . . ?
B36 S31 B35 55.82(10) . . ?
B33 S31 B32 56.16(9) . . ?
B36 S31 B32 56.03(10) . . ?
B35 S31 B32 98.79(9) . . ?
B33 S31 B34 56.08(9) . . ?
B36 S31 B34 98.74(9) . . ?
B35 S31 B34 55.96(9) . . ?
B32 S31 B34 98.95(9) . . ?
B37 B32 B311 61.30(12) . . ?
B37 B32 B33 57.90(11) . . ?
B311 B32 B33 106.95(14) . . ?
B37 B32 B36 106.67(14) . . ?
B311 B32 B36 57.54(12) . . ?
B33 B32 B36 107.70(15) . . ?
B37 B32 S31 109.47(13) . . ?
B311 B32 S31 109.49(14) . . ?
B33 B32 S31 61.64(9) . . ?
B36 B32 S31 61.96(10) . . ?
B37 B32 H32 129.1(12) . . ?
B311 B32 H32 128.3(12) . . ?
B33 B32 H32 120.3(11) . . ?
B36 B32 H32 119.3(12) . . ?
S31 B32 H32 110.6(12) . . ?
B37 B33 B38 61.22(12) . . ?
B37 B33 B34 106.62(14) . . ?
B38 B33 B34 57.46(11) . . ?
B37 B33 B32 57.35(11) . . ?
B38 B33 B32 106.69(14) . . ?
B34 B33 B32 108.25(14) . . ?
B37 B33 S31 109.49(12) . . ?
B38 B33 S31 109.70(13) . . ?
B34 B33 S31 62.31(10) . . ?
B32 B33 S31 62.20(10) . . ?
B37 B33 H33 128.2(11) . . ?
B38 B33 H33 127.7(11) . . ?
B34 B33 H33 119.8(11) . . ?
B32 B33 H33 120.4(11) . . ?
S31 B33 H33 111.5(11) . . ?
B39 B34 B38 61.28(12) . . ?
B39 B34 B33 107.03(14) . . ?
B38 B34 B33 57.93(11) . . ?
B39 B34 B35 57.76(12) . . ?
B38 B34 B35 106.79(14) . . ?
B33 B34 B35 107.71(14) . . ?
B39 B34 S31 109.67(12) . . ?
B38 B34 S31 109.49(12) . . ?
B33 B34 S31 61.60(9) . . ?
B35 B34 S31 61.93(10) . . ?
B39 B34 H34 127.4(11) . . ?
B38 B34 H34 129.3(11) . . ?
B33 B34 H34 121.1(11) . . ?
B35 B34 H34 118.6(11) . . ?
S31 B34 H34 111.0(11) . . ?
B310 B35 B39 61.28(12) . . ?
B310 B35 B36 57.93(12) . . ?
B39 B35 B36 107.01(15) . . ?
B310 B35 B34 106.85(15) . . ?
B39 B35 B34 57.47(12) . . ?
B36 B35 B34 108.20(15) . . ?
B310 B35 S31 109.89(14) . . ?
B39 B35 S31 109.58(13) . . ?
B36 B35 S31 62.08(11) . . ?
B34 B35 S31 62.11(10) . . ?
B310 B35 H35 129.4(12) . . ?
B39 B35 H35 128.7(12) . . ?
B36 B35 H35 120.0(12) . . ?
B34 B35 H35 118.8(12) . . ?
S31 B35 H35 109.8(12) . . ?
B311 B36 B310 61.29(12) . . ?
B311 B36 B35 106.89(15) . . ?
B310 B36 B35 57.62(13) . . ?
B311 B36 B32 57.74(12) . . ?
B310 B36 B32 106.92(15) . . ?
B35 B36 B32 108.13(14) . . ?
B311 B36 S31 109.70(13) . . ?
B310 B36 S31 109.66(13) . . ?
B35 B36 S31 62.10(10) . . ?
B32 B36 S31 62.01(10) . . ?
B311 B36 H36 128.1(12) . . ?
B310 B36 H36 128.8(12) . . ?
B35 B36 H36 120.2(13) . . ?
B32 B36 H36 119.3(12) . . ?
S31 B36 H36 110.7(12) . . ?
B32 B37 B33 64.74(12) . . ?
B32 B37 B312 108.70(15) . . ?
B33 B37 B312 108.70(14) . . ?
B32 B37 B311 59.59(12) . . ?
B33 B37 B311 110.97(15) . . ?
B312 B37 B311 59.55(11) . . ?
B32 B37 B38 111.10(15) . . ?
B33 B37 B38 59.43(12) . . ?
B312 B37 B38 59.90(11) . . ?
B311 B37 B38 108.02(14) . . ?
B32 B37 H37 120.1(11) . . ?
B33 B37 H37 118.7(11) . . ?
B312 B37 H37 122.1(11) . . ?
B311 B37 H37 122.8(11) . . ?
B38 B37 H37 120.3(11) . . ?
B34 B38 B33 64.61(12) . . ?
B34 B38 B312 108.55(14) . . ?
B33 B38 B312 108.31(14) . . ?
B34 B38 B39 59.32(12) . . ?
B33 B38 B39 110.74(15) . . ?
B312 B38 B39 59.91(11) . . ?
B34 B38 B37 110.76(15) . . ?
B33 B38 B37 59.34(11) . . ?
B312 B38 B37 59.51(11) . . ?
B39 B38 B37 107.94(14) . . ?
B34 B38 H38 118.3(11) . . ?
B33 B38 H38 118.9(11) . . ?
B312 B38 H38 123.5(11) . . ?
B39 B38 H38 121.7(11) . . ?
B37 B38 H38 122.5(11) . . ?
B34 B39 B35 64.77(13) . . ?
B34 B39 B312 108.62(14) . . ?
B35 B39 B312 108.11(15) . . ?
B34 B39 B38 59.40(12) . . ?
B35 B39 B38 110.82(15) . . ?
B312 B39 B38 59.92(11) . . ?
B34 B39 B310 111.02(15) . . ?
B35 B39 B310 59.26(12) . . ?
B312 B39 B310 59.50(11) . . ?
B38 B39 B310 108.10(14) . . ?
B34 B39 H39 119.2(10) . . ?
B35 B39 H39 120.7(11) . . ?
B312 B39 H39 121.8(11) . . ?
B38 B39 H39 120.5(10) . . ?
B310 B39 H39 122.3(10) . . ?
B35 B310 B36 64.45(14) . . ?
B35 B310 B312 108.71(14) . . ?
B36 B310 B312 108.24(15) . . ?
B35 B310 B39 59.47(12) . . ?
B36 B310 B39 110.71(15) . . ?
B312 B310 B39 60.03(11) . . ?
B35 B310 B311 110.64(15) . . ?
B36 B310 B311 59.22(13) . . ?
B312 B310 B311 59.55(11) . . ?
B39 B310 B311 108.04(14) . . ?
B35 B310 H310 119.3(11) . . ?
B36 B310 H310 121.2(11) . . ?
B312 B310 H310 121.4(11) . . ?
B39 B310 H310 120.0(12) . . ?
B311 B310 H310 122.8(11) . . ?
B36 B311 B32 64.71(13) . . ?
B36 B311 B312 108.58(15) . . ?
B32 B311 B312 108.56(14) . . ?
B36 B311 B37 110.60(14) . . ?
B32 B311 B37 59.12(12) . . ?
B312 B311 B37 59.84(11) . . ?
B36 B311 B310 59.49(13) . . ?
B32 B311 B310 110.99(15) . . ?
B312 B311 B310 59.69(11) . . ?
B37 B311 B310 107.91(14) . . ?
B36 B311 H311 119.6(11) . . ?
B32 B311 H311 118.7(11) . . ?
B312 B311 H311 122.6(11) . . ?
B37 B311 H311 121.3(11) . . ?
B310 B311 H311 122.4(11) . . ?
B311 B312 B310 60.77(12) . . ?
B311 B312 B37 60.62(11) . . ?
B310 B312 B37 109.40(14) . . ?
B311 B312 B39 109.36(14) . . ?
B310 B312 B39 60.47(12) . . ?
B37 B312 B39 109.01(14) . . ?
B311 B312 B38 109.43(14) . . ?
B310 B312 B38 109.07(14) . . ?
B37 B312 B38 60.59(11) . . ?
B39 B312 B38 60.17(11) . . ?
B311 B312 Cl3 120.13(13) . . ?
B310 B312 Cl3 120.39(12) . . ?
B37 B312 Cl3 121.12(13) . . ?
B39 B312 Cl3 121.47(13) . . ?
B38 B312 Cl3 121.79(13) . . ?
B42 S41 B43 55.92(8) . . ?
B42 S41 B46 56.08(8) . . ?
B43 S41 B46 98.83(8) . . ?
B42 S41 B45 98.86(8) . . ?
B43 S41 B45 98.78(9) . . ?
B46 S41 B45 55.96(8) . . ?
B42 S41 B44 98.82(8) . . ?
B43 S41 B44 55.90(9) . . ?
B46 S41 B44 98.94(8) . . ?
B45 S41 B44 56.10(8) . . ?
B411 B42 B47 61.15(11) . . ?
B411 B42 B43 106.89(13) . . ?
B47 B42 B43 57.79(11) . . ?
B411 B42 B46 57.78(10) . . ?
B47 B42 B46 106.92(13) . . ?
B43 B42 B46 108.16(13) . . ?
B411 B42 S41 109.89(12) . . ?
B47 B42 S41 109.95(12) . . ?
B43 B42 S41 62.16(9) . . ?
B46 B42 S41 62.11(9) . . ?
B411 B42 H42 128.5(11) . . ?
B47 B42 H42 128.0(11) . . ?
B43 B42 H42 119.4(11) . . ?
B46 B42 H42 120.2(11) . . ?
S41 B42 H42 110.7(11) . . ?
B48 B43 B47 61.12(11) . . ?
B48 B43 B42 106.97(14) . . ?
B47 B43 B42 57.96(11) . . ?
B48 B43 B44 57.93(11) . . ?
B47 B43 B44 107.07(14) . . ?
B42 B43 B44 108.14(13) . . ?
B48 B43 S41 109.91(12) . . ?
B47 B43 S41 109.89(12) . . ?
B42 B43 S41 61.92(9) . . ?
B44 B43 S41 62.12(9) . . ?
B48 B43 H43 128.7(11) . . ?
B47 B43 H43 128.1(11) . . ?
B42 B43 H43 119.3(11) . . ?
B44 B43 H43 119.9(11) . . ?
S41 B43 H43 110.6(11) . . ?
B49 B44 B48 61.09(12) . . ?
B49 B44 B43 106.71(13) . . ?
B48 B44 B43 57.71(11) . . ?
B49 B44 B45 57.73(11) . . ?
B48 B44 B45 106.69(13) . . ?
B43 B44 B45 107.83(13) . . ?
B49 B44 S41 109.61(12) . . ?
B48 B44 S41 109.63(12) . . ?
B43 B44 S41 61.99(9) . . ?
B45 B44 S41 61.91(9) . . ?
B49 B44 H44 128.5(11) . . ?
B48 B44 H44 127.0(11) . . ?
B43 B44 H44 119.1(11) . . ?
B45 B44 H44 121.3(11) . . ?
S41 B44 H44 111.7(11) . . ?
B410 B45 B49 61.44(11) . . ?
B410 B45 B46 57.59(10) . . ?
B49 B45 B46 106.92(13) . . ?
B410 B45 B44 106.93(13) . . ?
B49 B45 B44 57.64(11) . . ?
B46 B45 B44 108.05(13) . . ?
B410 B45 S41 109.59(12) . . ?
B49 B45 S41 109.60(12) . . ?
B46 B45 S41 62.03(9) . . ?
B44 B45 S41 61.99(9) . . ?
B410 B45 H45 129.0(10) . . ?
B49 B45 H45 130.4(10) . . ?
B46 B45 H45 118.2(10) . . ?
B44 B45 H45 120.1(10) . . ?
S41 B45 H45 109.0(10) . . ?
B410 B46 B411 61.35(11) . . ?
B410 B46 B45 57.68(11) . . ?
B411 B46 B45 106.87(13) . . ?
B410 B46 B42 106.83(13) . . ?
B411 B46 B42 57.70(10) . . ?
B45 B46 B42 107.81(13) . . ?
B410 B46 S41 109.64(12) . . ?
B411 B46 S41 109.56(12) . . ?
B45 B46 S41 62.01(9) . . ?
B42 B46 S41 61.80(9) . . ?
B410 B46 H46 128.9(10) . . ?
B411 B46 H46 129.1(10) . . ?
B45 B46 H46 119.4(10) . . ?
B42 B46 H46 119.8(10) . . ?
S41 B46 H46 110.0(10) . . ?
B43 B47 B42 64.24(12) . . ?
B43 B47 B412 108.29(14) . . ?
B42 B47 B412 108.12(13) . . ?
B43 B47 B48 59.42(12) . . ?
B42 B47 B48 110.57(14) . . ?
B412 B47 B48 59.79(11) . . ?
B43 B47 B411 110.53(13) . . ?
B42 B47 B411 59.32(11) . . ?
B412 B47 B411 59.61(11) . . ?
B48 B47 B411 108.04(14) . . ?
B43 B47 H47 118.3(10) . . ?
B42 B47 H47 118.8(10) . . ?
B412 B47 H47 124.0(10) . . ?
B48 B47 H47 121.7(11) . . ?
B411 B47 H47 122.5(10) . . ?
B43 B48 B44 64.36(12) . . ?
B43 B48 B412 108.41(14) . . ?
B44 B48 B412 108.30(14) . . ?
B43 B48 B47 59.47(11) . . ?
B44 B48 B47 110.84(14) . . ?
B412 B48 B47 59.88(11) . . ?
B43 B48 B49 110.59(14) . . ?
B44 B48 B49 59.36(11) . . ?
B412 B48 B49 59.61(11) . . ?
B47 B48 B49 108.14(14) . . ?
B43 B48 H48 117.3(11) . . ?
B44 B48 H48 120.0(11) . . ?
B412 B48 H48 123.6(11) . . ?
B47 B48 H48 119.7(11) . . ?
B49 B48 H48 124.3(11) . . ?
B44 B49 B45 64.63(11) . . ?
B44 B49 B412 108.68(14) . . ?
B45 B49 B412 108.24(13) . . ?
B44 B49 B48 59.55(11) . . ?
B45 B49 B48 110.90(14) . . ?
B412 B49 B48 59.89(11) . . ?
B44 B49 B410 110.60(14) . . ?
B45 B49 B410 59.09(11) . . ?
B412 B49 B410 59.55(10) . . ?
B48 B49 B410 107.91(13) . . ?
B44 B49 H49 119.1(10) . . ?
B45 B49 H49 118.7(10) . . ?
B412 B49 H49 123.1(10) . . ?
B48 B49 H49 122.3(10) . . ?
B410 B49 H49 121.7(10) . . ?
B46 B410 B45 64.73(11) . . ?
B46 B410 B412 108.74(14) . . ?
B45 B410 B412 108.60(14) . . ?
B46 B410 B411 59.54(11) . . ?
B45 B410 B411 110.99(13) . . ?
B412 B410 B411 59.74(10) . . ?
B46 B410 B49 110.99(14) . . ?
B45 B410 B49 59.47(11) . . ?
B412 B410 B49 59.61(10) . . ?
B411 B410 B49 107.90(13) . . ?
B46 B410 H410 120.4(10) . . ?
B45 B410 H410 120.4(10) . . ?
B412 B410 H410 120.9(11) . . ?
B411 B410 H410 121.3(10) . . ?
B49 B410 H410 121.2(10) . . ?
B42 B411 B46 64.52(11) . . ?
B42 B411 B412 108.54(13) . . ?
B46 B411 B412 108.27(13) . . ?
B42 B411 B47 59.54(11) . . ?
B46 B411 B47 110.96(13) . . ?
B412 B411 B47 59.90(11) . . ?
B42 B411 B410 110.44(13) . . ?
B46 B411 B410 59.11(11) . . ?
B412 B411 B410 59.59(10) . . ?
B47 B411 B410 108.01(13) . . ?
B42 B411 H411 117.1(10) . . ?
B46 B411 H411 117.3(10) . . ?
B412 B411 H411 125.4(10) . . ?
B47 B411 H411 122.2(10) . . ?
B410 B411 H411 123.0(10) . . ?
B410 B412 B49 60.84(11) . . ?
B410 B412 B411 60.68(11) . . ?
B49 B412 B411 109.63(13) . . ?
B410 B412 B48 109.43(13) . . ?
B49 B412 B48 60.50(11) . . ?
B411 B412 B48 109.18(13) . . ?
B410 B412 B47 109.35(13) . . ?
B49 B412 B47 109.22(13) . . ?
B411 B412 B47 60.49(11) . . ?
B48 B412 B47 60.33(11) . . ?
B410 B412 Cl4 119.65(13) . . ?
B49 B412 Cl4 120.26(12) . . ?
B411 B412 Cl4 120.69(12) . . ?
B48 B412 Cl4 121.86(12) . . ?
B47 B412 Cl4 122.09(12) . . ?
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
Cl1 B12 1.8008(18) . ?
S1 B2 1.999(2) . ?
S1 B3 1.9999(19) . ?
S1 B5 2.004(2) . ?
S1 B6 2.005(2) . ?
S1 B4 2.009(2) . ?
B2 B7 1.758(3) . ?
B2 B11 1.761(3) . ?
B2 B3 1.878(3) . ?
B2 B6 1.885(3) . ?
B2 H2 1.034(19) . ?
B3 B7 1.756(3) . ?
B3 B8 1.759(3) . ?
B3 B4 1.882(3) . ?
B3 H3 1.061(19) . ?
B4 B9 1.758(3) . ?
B4 B8 1.760(3) . ?
B4 B5 1.886(3) . ?
B4 H4 1.06(2) . ?
B5 B9 1.762(3) . ?
B5 B10 1.764(3) . ?
B5 B6 1.881(3) . ?
B5 H5 1.04(2) . ?
B6 B10 1.762(3) . ?
B6 B11 1.764(3) . ?
B6 H6 1.05(2) . ?
B7 B12 1.776(3) . ?
B7 B11 1.791(3) . ?
B7 B8 1.794(3) . ?
B7 H7 1.023(19) . ?
B8 B12 1.776(3) . ?
B8 B9 1.798(3) . ?
B8 H8 1.064(18) . ?
B9 B12 1.779(3) . ?
B9 B10 1.794(3) . ?
B9 H9 1.08(2) . ?
B10 B12 1.777(2) . ?
B10 B11 1.794(3) . ?
B10 H10 1.085(19) . ?
B11 B12 1.777(3) . ?
B11 H11 1.07(2) . ?
Cl2 B212 1.7972(19) . ?
S21 B26 2.002(2) . ?
S21 B22 2.003(2) . ?
S21 B25 2.005(2) . ?
S21 B23 2.006(2) . ?
S21 B24 2.010(2) . ?
B22 B27 1.761(3) . ?
B22 B211 1.763(3) . ?
B22 B26 1.882(3) . ?
B22 B23 1.885(3) . ?
B22 H22 1.073(19) . ?
B23 B28 1.760(3) . ?
B23 B27 1.765(3) . ?
B23 B24 1.885(3) . ?
B23 H23 1.07(2) . ?
B24 B28 1.753(3) . ?
B24 B29 1.759(3) . ?
B24 B25 1.883(3) . ?
B24 H24 1.06(2) . ?
B25 B210 1.758(3) . ?
B25 B29 1.762(3) . ?
B25 B26 1.879(3) . ?
B25 H25 1.02(2) . ?
B26 B210 1.758(3) . ?
B26 B211 1.759(3) . ?
B26 H26 1.10(2) . ?
B27 B212 1.779(3) . ?
B27 B211 1.795(3) . ?
B27 B28 1.796(3) . ?
B27 H27 1.012(19) . ?
B28 B212 1.782(3) . ?
B28 B29 1.790(3) . ?
B28 H28 1.08(2) . ?
B29 B212 1.778(3) . ?
B29 B210 1.796(3) . ?
B29 H29 1.107(19) . ?
B210 B212 1.779(3) . ?
B210 B211 1.796(3) . ?
B210 H210 1.08(2) . ?
B211 B212 1.782(3) . ?
B211 H211 1.093(19) . ?
Cl3 B312 1.7997(19) . ?
S31 B33 1.993(2) . ?
S31 B36 2.002(2) . ?
S31 B35 2.003(3) . ?
S31 B32 2.003(2) . ?
S31 B34 2.006(2) . ?
B32 B37 1.751(3) . ?
B32 B311 1.760(3) . ?
B32 B33 1.881(3) . ?
B32 B36 1.881(3) . ?
B32 H32 1.05(2) . ?
B33 B37 1.762(3) . ?
B33 B38 1.763(3) . ?
B33 B34 1.880(3) . ?
B33 H33 1.06(2) . ?
B34 B39 1.753(3) . ?
B34 B38 1.754(3) . ?
B34 B35 1.880(3) . ?
B34 H34 1.07(2) . ?
B35 B310 1.755(3) . ?
B35 B39 1.758(3) . ?
B35 B36 1.874(3) . ?
B35 H35 1.03(2) . ?
B36 B311 1.756(3) . ?
B36 B310 1.761(3) . ?
B36 H36 1.05(2) . ?
B37 B312 1.776(3) . ?
B37 B311 1.790(3) . ?
B37 B38 1.795(3) . ?
B37 H37 1.06(2) . ?
B38 B312 1.783(3) . ?
B38 B39 1.787(3) . ?
B38 H38 1.06(2) . ?
B39 B312 1.783(3) . ?
B39 B310 1.790(3) . ?
B39 H39 1.08(2) . ?
B310 B312 1.773(3) . ?
B310 B311 1.792(3) . ?
B310 H310 1.03(2) . ?
B311 B312 1.770(3) . ?
B311 H311 1.06(2) . ?
Cl4 B412 1.7960(19) . ?
S41 B42 1.998(2) . ?
S41 B43 2.002(2) . ?
S41 B46 2.003(2) . ?
S41 B45 2.003(2) . ?
S41 B44 2.005(2) . ?
B42 B411 1.761(3) . ?
B42 B47 1.765(3) . ?
B42 B43 1.875(3) . ?
B42 B46 1.881(3) . ?
B42 H42 1.06(2) . ?
B43 B48 1.761(3) . ?
B43 B47 1.762(3) . ?
B43 B44 1.878(3) . ?
B43 H43 1.06(2) . ?
B44 B49 1.762(3) . ?
B44 B48 1.765(3) . ?
B44 B45 1.885(3) . ?
B44 H44 1.06(2) . ?
B45 B410 1.757(3) . ?
B45 B49 1.764(3) . ?
B45 B46 1.880(3) . ?
B45 H45 1.046(19) . ?
B46 B410 1.755(3) . ?
B46 B411 1.763(3) . ?
B46 H46 1.09(2) . ?
B47 B412 1.783(3) . ?
B47 B48 1.791(3) . ?
B47 B411 1.794(3) . ?
B47 H47 1.07(2) . ?
B48 B412 1.781(3) . ?
B48 B49 1.792(3) . ?
B48 H48 1.04(2) . ?
B49 B412 1.776(3) . ?
B49 B410 1.798(3) . ?
B49 H49 1.07(2) . ?
B410 B412 1.775(3) . ?
B410 B411 1.794(3) . ?
B410 H410 1.09(2) . ?
B411 B412 1.778(3) . ?
B411 H411 1.086(19) . ?
