# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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data_comp5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H21 B9 S'
_chemical_formula_sum            'C10 H21 B9 S'
_chemical_formula_weight         270.62

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.6418(5)
_cell_length_b                   14.1465(5)
_cell_length_c                   17.4999(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3129.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9564
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      32.06

_exptl_crystal_description       prizm
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            44531
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         32.21
_reflns_number_total             5530
_reflns_number_gt                4098
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.8379P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5530
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.85058(2) 0.23240(2) 0.616356(17) 0.01555(8) Uani 1 1 d . . .
B1 B 1.01336(11) 0.42853(9) 0.78207(8) 0.0158(3) Uani 1 1 d . . .
H1 H 1.0750(14) 0.4833(12) 0.7776(10) 0.029(5) Uiso 1 1 d . . .
B2 B 0.94112(12) 0.40948(10) 0.86657(8) 0.0178(3) Uani 1 1 d . . .
H2 H 0.9481(13) 0.4470(11) 0.9202(9) 0.022(4) Uiso 1 1 d . . .
B3 B 0.87740(12) 0.46105(10) 0.78771(9) 0.0179(3) Uani 1 1 d . . .
H3 H 0.8412(12) 0.5301(11) 0.7882(9) 0.022(4) Uiso 1 1 d . . .
B4 B 0.92813(11) 0.40697(10) 0.70382(8) 0.0157(2) Uani 1 1 d . . .
H4 H 0.9243(13) 0.4453(11) 0.6526(10) 0.027(4) Uiso 1 1 d . . .
B5 B 1.02074(11) 0.31943(9) 0.73145(8) 0.0156(3) Uani 1 1 d . . .
H5 H 1.0879(13) 0.2980(11) 0.6969(10) 0.025(4) Uiso 1 1 d . . .
B6 B 1.02813(12) 0.31937(10) 0.83481(8) 0.0181(3) Uani 1 1 d . . .
H6 H 1.1032(14) 0.3052(11) 0.8639(10) 0.025(4) Uiso 1 1 d . . .
C7 C 0.82194(11) 0.36877(9) 0.83614(8) 0.0198(3) Uani 1 1 d . . .
H7 H 0.7615(14) 0.3870(12) 0.8605(10) 0.025(4) Uiso 1 1 d . . .
C8 C 0.81525(10) 0.36321(9) 0.74790(8) 0.0184(2) Uani 1 1 d . . .
H8 H 0.7455(14) 0.3809(12) 0.7274(9) 0.028(4) Uiso 1 1 d . . .
B9 B 0.89129(11) 0.28661(9) 0.71032(8) 0.0147(2) Uani 1 1 d . . .
B10 B 0.95887(12) 0.22661(10) 0.78588(8) 0.0188(3) Uani 1 1 d . . .
H10 H 0.9931(14) 0.1564(13) 0.7843(10) 0.034(5) Uiso 1 1 d . . .
B11 B 0.90010(14) 0.28687(10) 0.87047(9) 0.0213(3) Uani 1 1 d . . .
H11 H 0.8892(13) 0.2537(11) 0.9287(10) 0.025(4) Uiso 1 1 d . . .
C1' C 0.96878(11) 0.17275(9) 0.58508(8) 0.0217(3) Uani 1 1 d . . .
H1'A H 0.9517 0.1309 0.5422 0.033 Uiso 1 1 calc R . .
H1'B H 0.9977 0.1353 0.6273 0.033 Uiso 1 1 calc R . .
H1'C H 1.0212 0.2196 0.5687 0.033 Uiso 1 1 calc R . .
C2' C 0.76816(10) 0.13253(8) 0.64547(7) 0.0169(2) Uani 1 1 d . . .
H2'A H 0.8096 0.0900 0.6790 0.020 Uiso 1 1 calc R . .
H2'B H 0.7067 0.1560 0.6750 0.020 Uiso 1 1 calc R . .
C3' C 0.72950(10) 0.07801(8) 0.57688(7) 0.0163(2) Uani 1 1 d . . .
C4' C 0.64387(11) 0.11192(9) 0.53467(8) 0.0206(3) Uani 1 1 d . . .
H4'A H 0.6109 0.1697 0.5488 0.025 Uiso 1 1 calc R . .
C5' C 0.60678(12) 0.06153(11) 0.47230(8) 0.0267(3) Uani 1 1 d . . .
H5'A H 0.5486 0.0850 0.4437 0.032 Uiso 1 1 calc R . .
C6' C 0.65420(13) -0.02312(10) 0.45130(8) 0.0282(3) Uani 1 1 d . . .
H6'A H 0.6283 -0.0577 0.4087 0.034 Uiso 1 1 calc R . .
C7' C 0.73936(13) -0.05691(10) 0.49280(9) 0.0275(3) Uani 1 1 d . . .
H7'A H 0.7720 -0.1147 0.4785 0.033 Uiso 1 1 calc R . .
C8' C 0.77760(11) -0.00662(9) 0.55554(8) 0.0214(3) Uani 1 1 d . . .
H8'A H 0.8363 -0.0300 0.5837 0.026 Uiso 1 1 calc R . .
H12 H 0.8738(16) 0.2250(14) 0.8168(12) 0.044(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.01829(14) 0.01292(13) 0.01543(14) -0.00010(10) -0.00298(11) -0.00132(11)
B1 0.0155(6) 0.0121(6) 0.0198(6) 0.0001(5) -0.0017(5) -0.0010(5)
B2 0.0217(7) 0.0136(6) 0.0181(6) -0.0015(5) -0.0002(5) -0.0016(5)
B3 0.0184(6) 0.0139(6) 0.0214(6) -0.0011(5) -0.0002(5) 0.0011(5)
B4 0.0151(6) 0.0143(6) 0.0176(6) 0.0015(5) -0.0004(5) -0.0005(5)
B5 0.0132(6) 0.0140(6) 0.0194(6) -0.0014(5) -0.0013(5) 0.0009(5)
B6 0.0217(7) 0.0128(6) 0.0197(6) -0.0001(5) -0.0047(5) 0.0002(5)
C7 0.0178(6) 0.0204(6) 0.0213(6) -0.0033(5) 0.0057(5) -0.0028(5)
C8 0.0137(5) 0.0196(6) 0.0220(6) -0.0029(5) 0.0004(5) -0.0004(5)
B9 0.0144(6) 0.0137(6) 0.0161(6) -0.0010(5) -0.0008(5) -0.0010(4)
B10 0.0252(7) 0.0125(6) 0.0186(6) -0.0002(5) -0.0032(5) -0.0011(5)
B11 0.0303(8) 0.0163(6) 0.0174(6) 0.0007(5) 0.0000(6) -0.0067(6)
C1' 0.0218(6) 0.0217(6) 0.0217(6) -0.0046(5) 0.0031(5) -0.0004(5)
C2' 0.0178(6) 0.0148(5) 0.0182(5) 0.0016(4) -0.0010(5) -0.0020(4)
C3' 0.0174(6) 0.0130(5) 0.0186(5) 0.0013(4) -0.0003(4) -0.0044(4)
C4' 0.0203(6) 0.0187(6) 0.0229(6) 0.0008(5) -0.0035(5) -0.0026(5)
C5' 0.0260(7) 0.0294(7) 0.0248(7) 0.0019(6) -0.0079(6) -0.0095(6)
C6' 0.0352(8) 0.0274(7) 0.0221(6) -0.0047(5) 0.0006(6) -0.0162(6)
C7' 0.0338(8) 0.0172(6) 0.0316(7) -0.0057(5) 0.0074(6) -0.0060(5)
C8' 0.0212(6) 0.0155(6) 0.0276(7) -0.0004(5) 0.0004(5) -0.0014(5)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 C1' 1.8012(14) . ?
S1 C2' 1.8279(12) . ?
S1 B9 1.8860(14) . ?
B1 B2 1.759(2) . ?
B1 B4 1.769(2) . ?
B1 B3 1.782(2) . ?
B1 B5 1.7820(19) . ?
B1 B6 1.8086(19) . ?
B1 H1 1.102(17) . ?
B2 C7 1.699(2) . ?
B2 B3 1.757(2) . ?
B2 B6 1.773(2) . ?
B2 B11 1.812(2) . ?
B2 H2 1.081(16) . ?
B3 C7 1.707(2) . ?
B3 C8 1.7373(19) . ?
B3 B4 1.775(2) . ?
B3 H3 1.079(16) . ?
B4 C8 1.7363(19) . ?
B4 B9 1.7689(19) . ?
B4 B5 1.7714(19) . ?
B4 H4 1.049(17) . ?
B5 B9 1.7408(19) . ?
B5 B10 1.801(2) . ?
B5 B6 1.811(2) . ?
B5 H5 1.085(17) . ?
B6 B11 1.795(2) . ?
B6 B10 1.795(2) . ?
B6 H6 1.095(17) . ?
C7 C8 1.5485(19) . ?
C7 B11 1.637(2) . ?
C7 H7 0.912(18) . ?
C8 B9 1.5908(19) . ?
C8 H8 0.984(18) . ?
B9 B10 1.788(2) . ?
B10 B11 1.863(2) . ?
B10 H10 1.085(18) . ?
B10 H12 1.20(2) . ?
B11 H11 1.131(17) . ?
B11 H12 1.33(2) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2' C3' 1.5081(17) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' C8' 1.3937(18) . ?
C3' C4' 1.3956(18) . ?
C4' C5' 1.3855(19) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.389(2) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.384(2) . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.395(2) . ?
C7' H7'A 0.9500 . ?
C8' H8'A 0.9500 . ?

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
C1' S1 C2' 101.27(6) . . ?
C1' S1 B9 103.24(6) . . ?
C2' S1 B9 103.11(6) . . ?
B2 B1 B4 107.96(10) . . ?
B2 B1 B3 59.48(8) . . ?
B4 B1 B3 59.99(8) . . ?
B2 B1 B5 108.21(10) . . ?
B4 B1 B5 59.85(8) . . ?
B3 B1 B5 107.56(10) . . ?
B2 B1 B6 59.59(8) . . ?
B4 B1 B6 108.11(9) . . ?
B3 B1 B6 106.97(10) . . ?
B5 B1 B6 60.58(8) . . ?
B2 B1 H1 122.3(9) . . ?
B4 B1 H1 119.8(9) . . ?
B3 B1 H1 120.3(9) . . ?
B5 B1 H1 122.5(9) . . ?
B6 B1 H1 124.3(9) . . ?
C7 B2 B3 59.18(8) . . ?
C7 B2 B1 104.41(10) . . ?
B3 B2 B1 60.92(8) . . ?
C7 B2 B6 102.02(10) . . ?
B3 B2 B6 109.68(10) . . ?
B1 B2 B6 61.61(8) . . ?
C7 B2 B11 55.48(8) . . ?
B3 B2 B11 107.21(10) . . ?
B1 B2 B11 109.09(10) . . ?
B6 B2 B11 60.07(8) . . ?
C7 B2 H2 120.7(9) . . ?
B3 B2 H2 121.0(8) . . ?
B1 B2 H2 127.7(9) . . ?
B6 B2 H2 125.0(9) . . ?
B11 B2 H2 117.4(8) . . ?
C7 B3 C8 53.43(8) . . ?
C7 B3 B2 58.71(8) . . ?
C8 B3 B2 101.04(10) . . ?
C7 B3 B4 103.26(10) . . ?
C8 B3 B4 59.23(8) . . ?
B2 B3 B4 107.76(10) . . ?
C7 B3 B1 103.07(10) . . ?
C8 B3 B1 102.02(9) . . ?
B2 B3 B1 59.60(8) . . ?
B4 B3 B1 59.64(8) . . ?
C7 B3 H3 121.0(9) . . ?
C8 B3 H3 122.2(9) . . ?
B2 B3 H3 124.4(9) . . ?
B4 B3 H3 123.3(9) . . ?
B1 B3 H3 130.0(9) . . ?
C8 B4 B9 53.97(7) . . ?
C8 B4 B1 102.59(10) . . ?
B9 B4 B1 106.05(10) . . ?
C8 B4 B5 99.94(9) . . ?
B9 B4 B5 58.91(8) . . ?
B1 B4 B5 60.44(8) . . ?
C8 B4 B3 59.29(8) . . ?
B9 B4 B3 105.45(10) . . ?
B1 B4 B3 60.37(8) . . ?
B5 B4 B3 108.32(10) . . ?
C8 B4 H4 121.8(10) . . ?
B9 B4 H4 122.7(9) . . ?
B1 B4 H4 126.9(9) . . ?
B5 B4 H4 128.7(9) . . ?
B3 B4 H4 117.9(9) . . ?
B9 B5 B4 60.47(8) . . ?
B9 B5 B1 106.70(10) . . ?
B4 B5 B1 59.71(8) . . ?
B9 B5 B10 60.63(8) . . ?
B4 B5 B10 111.53(10) . . ?
B1 B5 B10 110.23(10) . . ?
B9 B5 B6 105.10(10) . . ?
B4 B5 B6 107.88(10) . . ?
B1 B5 B6 60.43(8) . . ?
B10 B5 B6 59.59(8) . . ?
B9 B5 H5 122.9(9) . . ?
B4 B5 H5 124.1(9) . . ?
B1 B5 H5 124.1(9) . . ?
B10 B5 H5 115.5(9) . . ?
B6 B5 H5 121.0(9) . . ?
B2 B6 B11 61.03(8) . . ?
B2 B6 B10 111.87(11) . . ?
B11 B6 B10 62.52(8) . . ?
B2 B6 B1 58.81(8) . . ?
B11 B6 B1 107.64(10) . . ?
B10 B6 B1 109.29(10) . . ?
B2 B6 B5 106.30(10) . . ?
B11 B6 B5 107.51(10) . . ?
B10 B6 B5 59.92(8) . . ?
B1 B6 B5 58.98(8) . . ?
B2 B6 H6 121.5(9) . . ?
B11 B6 H6 124.9(9) . . ?
B10 B6 H6 120.7(9) . . ?
B1 B6 H6 118.9(9) . . ?
B5 B6 H6 120.6(9) . . ?
C8 C7 B11 111.28(11) . . ?
C8 C7 B2 112.23(10) . . ?
B11 C7 B2 65.76(9) . . ?
C8 C7 B3 64.29(9) . . ?
B11 C7 B3 118.40(11) . . ?
B2 C7 B3 62.10(8) . . ?
C8 C7 H7 115.8(11) . . ?
B11 C7 H7 122.2(11) . . ?
B2 C7 H7 120.0(11) . . ?
B3 C7 H7 111.1(11) . . ?
C7 C8 B9 114.45(11) . . ?
C7 C8 B4 112.34(10) . . ?
B9 C8 B4 64.06(8) . . ?
C7 C8 B3 62.29(8) . . ?
B9 C8 B3 115.80(10) . . ?
B4 C8 B3 61.48(8) . . ?
C7 C8 H8 113.6(10) . . ?
B9 C8 H8 124.3(10) . . ?
B4 C8 H8 118.9(10) . . ?
B3 C8 H8 110.4(10) . . ?
C8 B9 B5 107.37(10) . . ?
C8 B9 B4 61.97(8) . . ?
B5 B9 B4 60.62(8) . . ?
C8 B9 B10 107.84(10) . . ?
B5 B9 B10 61.35(8) . . ?
B4 B9 B10 112.25(10) . . ?
C8 B9 S1 118.20(9) . . ?
B5 B9 S1 123.37(9) . . ?
B4 B9 S1 114.02(9) . . ?
B10 B9 S1 125.59(9) . . ?
B9 B10 B6 103.81(9) . . ?
B9 B10 B5 58.02(8) . . ?
B6 B10 B5 60.49(8) . . ?
B9 B10 B11 100.36(10) . . ?
B6 B10 B11 58.73(8) . . ?
B5 B10 B11 105.06(9) . . ?
B9 B10 H10 127.4(9) . . ?
B6 B10 H10 119.1(10) . . ?
B5 B10 H10 118.8(10) . . ?
B11 B10 H10 126.8(9) . . ?
B9 B10 H12 85.1(10) . . ?
B6 B10 H12 103.6(10) . . ?
B5 B10 H12 129.8(9) . . ?
B11 B10 H12 45.2(10) . . ?
H10 B10 H12 110.5(13) . . ?
C7 B11 B6 103.62(10) . . ?
C7 B11 B2 58.76(8) . . ?
B6 B11 B2 58.90(8) . . ?
C7 B11 B10 105.84(10) . . ?
B6 B11 B10 58.75(8) . . ?
B2 B11 B10 107.10(10) . . ?
C7 B11 H11 123.4(8) . . ?
B6 B11 H11 122.0(9) . . ?
B2 B11 H11 117.8(8) . . ?
B10 B11 H11 125.1(8) . . ?
C7 B11 H12 93.2(9) . . ?
B6 B11 H12 98.6(9) . . ?
B2 B11 H12 132.6(9) . . ?
B10 B11 H12 40.1(9) . . ?
H11 B11 H12 109.5(12) . . ?
S1 C1' H1'A 109.5 . . ?
S1 C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
S1 C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C3' C2' S1 110.99(8) . . ?
C3' C2' H2'A 109.4 . . ?
S1 C2' H2'A 109.4 . . ?
C3' C2' H2'B 109.4 . . ?
S1 C2' H2'B 109.4 . . ?
H2'A C2' H2'B 108.0 . . ?
C8' C3' C4' 119.46(12) . . ?
C8' C3' C2' 120.75(12) . . ?
C4' C3' C2' 119.79(11) . . ?
C5' C4' C3' 120.17(13) . . ?
C5' C4' H4'A 119.9 . . ?
C3' C4' H4'A 119.9 . . ?
C4' C5' C6' 120.41(14) . . ?
C4' C5' H5'A 119.8 . . ?
C6' C5' H5'A 119.8 . . ?
C7' C6' C5' 119.66(13) . . ?
C7' C6' H6'A 120.2 . . ?
C5' C6' H6'A 120.2 . . ?
C6' C7' C8' 120.44(13) . . ?
C6' C7' H7'A 119.8 . . ?
C8' C7' H7'A 119.8 . . ?
C3' C8' C7' 119.86(13) . . ?
C3' C8' H8'A 120.1 . . ?
C7' C8' H8'A 120.1 . . ?

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
B4 B1 B2 C7 4.81(12) . . . . ?
B3 B1 B2 C7 41.57(9) . . . . ?
B5 B1 B2 C7 -58.49(12) . . . . ?
B6 B1 B2 C7 -96.06(10) . . . . ?
B4 B1 B2 B3 -36.76(9) . . . . ?
B5 B1 B2 B3 -100.06(10) . . . . ?
B6 B1 B2 B3 -137.63(10) . . . . ?
B4 B1 B2 B6 100.87(10) . . . . ?
B3 B1 B2 B6 137.63(10) . . . . ?
B5 B1 B2 B6 37.57(9) . . . . ?
B4 B1 B2 B11 62.79(13) . . . . ?
B3 B1 B2 B11 99.55(11) . . . . ?
B5 B1 B2 B11 -0.51(14) . . . . ?
B6 B1 B2 B11 -38.08(10) . . . . ?
B1 B2 B3 C7 131.56(10) . . . . ?
B6 B2 B3 C7 92.53(11) . . . . ?
B11 B2 B3 C7 28.89(10) . . . . ?
C7 B2 B3 C8 -34.00(9) . . . . ?
B1 B2 B3 C8 97.56(10) . . . . ?
B6 B2 B3 C8 58.53(12) . . . . ?
B11 B2 B3 C8 -5.11(13) . . . . ?
C7 B2 B3 B4 -95.01(10) . . . . ?
B1 B2 B3 B4 36.55(9) . . . . ?
B6 B2 B3 B4 -2.47(13) . . . . ?
B11 B2 B3 B4 -66.12(13) . . . . ?
C7 B2 B3 B1 -131.56(10) . . . . ?
B6 B2 B3 B1 -39.03(9) . . . . ?
B11 B2 B3 B1 -102.67(11) . . . . ?
B2 B1 B3 C7 -41.03(9) . . . . ?
B4 B1 B3 C7 97.87(10) . . . . ?
B5 B1 B3 C7 60.16(12) . . . . ?
B6 B1 B3 C7 -3.61(12) . . . . ?
B2 B1 B3 C8 -95.86(10) . . . . ?
B4 B1 B3 C8 43.04(9) . . . . ?
B5 B1 B3 C8 5.33(12) . . . . ?
B6 B1 B3 C8 -58.44(12) . . . . ?
B4 B1 B3 B2 138.90(10) . . . . ?
B5 B1 B3 B2 101.19(10) . . . . ?
B6 B1 B3 B2 37.42(9) . . . . ?
B2 B1 B3 B4 -138.90(10) . . . . ?
B5 B1 B3 B4 -37.71(9) . . . . ?
B6 B1 B3 B4 -101.48(10) . . . . ?
B2 B1 B4 C8 -6.65(12) . . . . ?
B3 B1 B4 C8 -43.19(9) . . . . ?
B5 B1 B4 C8 94.40(10) . . . . ?
B6 B1 B4 C8 56.35(12) . . . . ?
B2 B1 B4 B9 -62.40(12) . . . . ?
B3 B1 B4 B9 -98.93(10) . . . . ?
B5 B1 B4 B9 38.65(9) . . . . ?
B6 B1 B4 B9 0.61(13) . . . . ?
B2 B1 B4 B5 -101.05(10) . . . . ?
B3 B1 B4 B5 -137.59(10) . . . . ?
B6 B1 B4 B5 -38.05(9) . . . . ?
B2 B1 B4 B3 36.53(9) . . . . ?
B5 B1 B4 B3 137.59(10) . . . . ?
B6 B1 B4 B3 99.54(11) . . . . ?
C7 B3 B4 C8 31.49(9) . . . . ?
B2 B3 B4 C8 92.49(10) . . . . ?
B1 B3 B4 C8 129.03(10) . . . . ?
C7 B3 B4 B9 2.41(12) . . . . ?
C8 B3 B4 B9 -29.08(9) . . . . ?
B2 B3 B4 B9 63.41(12) . . . . ?
B1 B3 B4 B9 99.95(10) . . . . ?
C7 B3 B4 B1 -97.54(10) . . . . ?
C8 B3 B4 B1 -129.03(10) . . . . ?
B2 B3 B4 B1 -36.54(9) . . . . ?
C7 B3 B4 B5 -59.37(12) . . . . ?
C8 B3 B4 B5 -90.86(10) . . . . ?
B2 B3 B4 B5 1.63(13) . . . . ?
B1 B3 B4 B5 38.17(9) . . . . ?
C8 B4 B5 B9 36.58(9) . . . . ?
B1 B4 B5 B9 135.50(10) . . . . ?
B3 B4 B5 B9 97.36(10) . . . . ?
C8 B4 B5 B1 -98.92(10) . . . . ?
B9 B4 B5 B1 -135.50(10) . . . . ?
B3 B4 B5 B1 -38.14(9) . . . . ?
C8 B4 B5 B10 2.62(12) . . . . ?
B9 B4 B5 B10 -33.96(10) . . . . ?
B1 B4 B5 B10 101.54(11) . . . . ?
B3 B4 B5 B10 63.40(12) . . . . ?
C8 B4 B5 B6 -61.00(11) . . . . ?
B9 B4 B5 B6 -97.57(11) . . . . ?
B1 B4 B5 B6 37.92(9) . . . . ?
B3 B4 B5 B6 -0.21(13) . . . . ?
B2 B1 B5 B9 61.06(12) . . . . ?
B4 B1 B5 B9 -39.55(9) . . . . ?
B3 B1 B5 B9 -1.77(13) . . . . ?
B6 B1 B5 B9 98.19(11) . . . . ?
B2 B1 B5 B4 100.61(11) . . . . ?
B3 B1 B5 B4 37.78(9) . . . . ?
B6 B1 B5 B4 137.74(10) . . . . ?
B2 B1 B5 B10 -3.14(13) . . . . ?
B4 B1 B5 B10 -103.75(11) . . . . ?
B3 B1 B5 B10 -65.98(12) . . . . ?
B6 B1 B5 B10 33.99(10) . . . . ?
B2 B1 B5 B6 -37.13(10) . . . . ?
B4 B1 B5 B6 -137.74(10) . . . . ?
B3 B1 B5 B6 -99.96(11) . . . . ?
C7 B2 B6 B11 -37.71(9) . . . . ?
B3 B2 B6 B11 -99.02(11) . . . . ?
B1 B2 B6 B11 -137.74(11) . . . . ?
C7 B2 B6 B10 0.06(13) . . . . ?
B3 B2 B6 B10 -61.25(13) . . . . ?
B1 B2 B6 B10 -99.97(11) . . . . ?
B11 B2 B6 B10 37.77(10) . . . . ?
C7 B2 B6 B1 100.03(10) . . . . ?
B3 B2 B6 B1 38.72(9) . . . . ?
B11 B2 B6 B1 137.74(11) . . . . ?
C7 B2 B6 B5 63.62(11) . . . . ?
B3 B2 B6 B5 2.31(13) . . . . ?
B1 B2 B6 B5 -36.41(9) . . . . ?
B11 B2 B6 B5 101.32(11) . . . . ?
B4 B1 B6 B2 -100.61(11) . . . . ?
B3 B1 B6 B2 -37.38(9) . . . . ?
B5 B1 B6 B2 -138.33(10) . . . . ?
B2 B1 B6 B11 38.13(10) . . . . ?
B4 B1 B6 B11 -62.49(12) . . . . ?
B3 B1 B6 B11 0.75(13) . . . . ?
B5 B1 B6 B11 -100.21(11) . . . . ?
B2 B1 B6 B10 104.44(11) . . . . ?
B4 B1 B6 B10 3.83(14) . . . . ?
B3 B1 B6 B10 67.07(13) . . . . ?
B5 B1 B6 B10 -33.89(10) . . . . ?
B2 B1 B6 B5 138.33(10) . . . . ?
B4 B1 B6 B5 37.72(9) . . . . ?
B3 B1 B6 B5 100.95(10) . . . . ?
B9 B5 B6 B2 -64.56(11) . . . . ?
B4 B5 B6 B2 -1.26(13) . . . . ?
B1 B5 B6 B2 36.34(9) . . . . ?
B10 B5 B6 B2 -106.20(11) . . . . ?
B9 B5 B6 B11 -0.47(12) . . . . ?
B4 B5 B6 B11 62.83(12) . . . . ?
B1 B5 B6 B11 100.43(11) . . . . ?
B10 B5 B6 B11 -42.11(10) . . . . ?
B9 B5 B6 B10 41.64(9) . . . . ?
B4 B5 B6 B10 104.94(11) . . . . ?
B1 B5 B6 B10 142.54(11) . . . . ?
B9 B5 B6 B1 -100.90(10) . . . . ?
B4 B5 B6 B1 -37.60(9) . . . . ?
B10 B5 B6 B1 -142.54(11) . . . . ?
B3 B2 C7 C8 41.70(10) . . . . ?
B1 B2 C7 C8 -0.77(14) . . . . ?
B6 B2 C7 C8 -64.20(13) . . . . ?
B11 B2 C7 C8 -104.24(12) . . . . ?
B3 B2 C7 B11 145.94(11) . . . . ?
B1 B2 C7 B11 103.47(11) . . . . ?
B6 B2 C7 B11 40.04(10) . . . . ?
B1 B2 C7 B3 -42.47(9) . . . . ?
B6 B2 C7 B3 -105.90(10) . . . . ?
B11 B2 C7 B3 -145.94(11) . . . . ?
B2 B3 C7 C8 -136.89(11) . . . . ?
B4 B3 C7 C8 -33.97(9) . . . . ?
B1 B3 C7 C8 -95.39(10) . . . . ?
C8 B3 C7 B11 101.40(12) . . . . ?
B2 B3 C7 B11 -35.49(11) . . . . ?
B4 B3 C7 B11 67.43(14) . . . . ?
B1 B3 C7 B11 6.01(15) . . . . ?
C8 B3 C7 B2 136.89(11) . . . . ?
B4 B3 C7 B2 102.91(10) . . . . ?
B1 B3 C7 B2 41.49(9) . . . . ?
B11 C7 C8 B9 -4.73(15) . . . . ?
B2 C7 C8 B9 66.80(14) . . . . ?
B3 C7 C8 B9 107.53(11) . . . . ?
B11 C7 C8 B4 -75.30(13) . . . . ?
B2 C7 C8 B4 -3.77(15) . . . . ?
B3 C7 C8 B4 36.96(10) . . . . ?
B11 C7 C8 B3 -112.26(12) . . . . ?
B2 C7 C8 B3 -40.73(10) . . . . ?
B9 B4 C8 C7 107.32(12) . . . . ?
B1 B4 C8 C7 6.49(13) . . . . ?
B5 B4 C8 C7 68.19(12) . . . . ?
B3 B4 C8 C7 -37.29(10) . . . . ?
B1 B4 C8 B9 -100.82(10) . . . . ?
B5 B4 C8 B9 -39.12(9) . . . . ?
B3 B4 C8 B9 -144.61(11) . . . . ?
B9 B4 C8 B3 144.61(11) . . . . ?
B1 B4 C8 B3 43.78(9) . . . . ?
B5 B4 C8 B3 105.48(10) . . . . ?
B2 B3 C8 C7 36.52(10) . . . . ?
B4 B3 C8 C7 140.73(11) . . . . ?
B1 B3 C8 C7 97.47(11) . . . . ?
C7 B3 C8 B9 -105.38(13) . . . . ?
B2 B3 C8 B9 -68.87(13) . . . . ?
B4 B3 C8 B9 35.35(11) . . . . ?
B1 B3 C8 B9 -7.92(14) . . . . ?
C7 B3 C8 B4 -140.73(11) . . . . ?
B2 B3 C8 B4 -104.21(10) . . . . ?
B1 B3 C8 B4 -43.26(9) . . . . ?
C7 C8 B9 B5 -62.57(13) . . . . ?
B4 C8 B9 B5 41.50(9) . . . . ?
B3 C8 B9 B5 7.08(15) . . . . ?
C7 C8 B9 B4 -104.07(12) . . . . ?
B3 C8 B9 B4 -34.42(10) . . . . ?
C7 C8 B9 B10 2.14(14) . . . . ?
B4 C8 B9 B10 106.22(11) . . . . ?
B3 C8 B9 B10 71.80(13) . . . . ?
C7 C8 B9 S1 152.17(9) . . . . ?
B4 C8 B9 S1 -103.76(10) . . . . ?
B3 C8 B9 S1 -138.18(10) . . . . ?
B4 B5 B9 C8 -42.16(10) . . . . ?
B1 B5 B9 C8 -2.97(13) . . . . ?
B10 B5 B9 C8 101.23(11) . . . . ?
B6 B5 B9 C8 60.12(12) . . . . ?
B1 B5 B9 B4 39.19(9) . . . . ?
B10 B5 B9 B4 143.40(10) . . . . ?
B6 B5 B9 B4 102.28(10) . . . . ?
B4 B5 B9 B10 -143.40(10) . . . . ?
B1 B5 B9 B10 -104.20(11) . . . . ?
B6 B5 B9 B10 -41.12(9) . . . . ?
B4 B5 B9 S1 100.87(11) . . . . ?
B1 B5 B9 S1 140.06(9) . . . . ?
B10 B5 B9 S1 -115.74(11) . . . . ?
B6 B5 B9 S1 -156.85(9) . . . . ?
B1 B4 B9 C8 94.09(11) . . . . ?
B5 B4 B9 C8 133.47(11) . . . . ?
B3 B4 B9 C8 31.11(10) . . . . ?
C8 B4 B9 B5 -133.47(11) . . . . ?
B1 B4 B9 B5 -39.38(9) . . . . ?
B3 B4 B9 B5 -102.36(10) . . . . ?
C8 B4 B9 B10 -99.04(11) . . . . ?
B1 B4 B9 B10 -4.95(13) . . . . ?
B5 B4 B9 B10 34.43(10) . . . . ?
B3 B4 B9 B10 -67.93(12) . . . . ?
C8 B4 B9 S1 110.41(10) . . . . ?
B1 B4 B9 S1 -155.50(8) . . . . ?
B5 B4 B9 S1 -116.12(10) . . . . ?
B3 B4 B9 S1 141.52(9) . . . . ?
C1' S1 B9 C8 167.57(10) . . . . ?
C2' S1 B9 C8 -87.31(10) . . . . ?
C1' S1 B9 B5 28.20(11) . . . . ?
C2' S1 B9 B5 133.33(10) . . . . ?
C1' S1 B9 B4 97.74(10) . . . . ?
C2' S1 B9 B4 -157.13(9) . . . . ?
C1' S1 B9 B10 -48.23(12) . . . . ?
C2' S1 B9 B10 56.90(12) . . . . ?
C8 B9 B10 B6 -59.18(12) . . . . ?
B5 B9 B10 B6 41.28(9) . . . . ?
B4 B9 B10 B6 7.13(14) . . . . ?
S1 B9 B10 B6 153.60(10) . . . . ?
C8 B9 B10 B5 -100.46(10) . . . . ?
B4 B9 B10 B5 -34.15(10) . . . . ?
S1 B9 B10 B5 112.32(12) . . . . ?
C8 B9 B10 B11 0.92(12) . . . . ?
B5 B9 B10 B11 101.38(10) . . . . ?
B4 B9 B10 B11 67.23(12) . . . . ?
S1 B9 B10 B11 -146.30(10) . . . . ?
B2 B6 B10 B9 56.70(13) . . . . ?
B11 B6 B10 B9 93.86(11) . . . . ?
B1 B6 B10 B9 -6.50(13) . . . . ?
B5 B6 B10 B9 -40.02(9) . . . . ?
B2 B6 B10 B5 96.72(11) . . . . ?
B11 B6 B10 B5 133.88(10) . . . . ?
B1 B6 B10 B5 33.52(10) . . . . ?
B2 B6 B10 B11 -37.16(10) . . . . ?
B1 B6 B10 B11 -100.36(11) . . . . ?
B5 B6 B10 B11 -133.88(10) . . . . ?
B4 B5 B10 B9 33.90(10) . . . . ?
B1 B5 B10 B9 98.28(11) . . . . ?
B6 B5 B10 B9 132.60(10) . . . . ?
B9 B5 B10 B6 -132.60(10) . . . . ?
B4 B5 B10 B6 -98.69(11) . . . . ?
B1 B5 B10 B6 -34.32(10) . . . . ?
B9 B5 B10 B11 -92.95(10) . . . . ?
B4 B5 B10 B11 -59.05(13) . . . . ?
B1 B5 B10 B11 5.33(13) . . . . ?
B6 B5 B10 B11 39.64(9) . . . . ?
C8 C7 B11 B6 65.89(13) . . . . ?
B2 C7 B11 B6 -39.77(9) . . . . ?
B3 C7 B11 B6 -5.53(15) . . . . ?
C8 C7 B11 B2 105.65(11) . . . . ?
B3 C7 B11 B2 34.24(11) . . . . ?
C8 C7 B11 B10 4.97(14) . . . . ?
B2 C7 B11 B10 -100.68(11) . . . . ?
B3 C7 B11 B10 -66.44(14) . . . . ?
B2 B6 B11 C7 39.70(9) . . . . ?
B10 B6 B11 C7 -100.46(11) . . . . ?
B1 B6 B11 C7 2.56(13) . . . . ?
B5 B6 B11 C7 -59.61(12) . . . . ?
B10 B6 B11 B2 -140.16(11) . . . . ?
B1 B6 B11 B2 -37.13(9) . . . . ?
B5 B6 B11 B2 -99.31(10) . . . . ?
B2 B6 B11 B10 140.16(11) . . . . ?
B1 B6 B11 B10 103.02(11) . . . . ?
B5 B6 B11 B10 40.85(9) . . . . ?
B3 B2 B11 C7 -30.23(10) . . . . ?
B1 B2 B11 C7 -94.69(11) . . . . ?
B6 B2 B11 C7 -133.44(11) . . . . ?
C7 B2 B11 B6 133.44(11) . . . . ?
B3 B2 B11 B6 103.21(11) . . . . ?
B1 B2 B11 B6 38.76(10) . . . . ?
C7 B2 B11 B10 98.48(11) . . . . ?
B3 B2 B11 B10 68.24(13) . . . . ?
B1 B2 B11 B10 3.79(14) . . . . ?
B6 B2 B11 B10 -34.96(10) . . . . ?
B9 B10 B11 C7 -3.41(12) . . . . ?
B6 B10 B11 C7 96.55(11) . . . . ?
B5 B10 B11 C7 56.04(12) . . . . ?
B9 B10 B11 B6 -99.96(10) . . . . ?
B5 B10 B11 B6 -40.51(9) . . . . ?
B9 B10 B11 B2 -64.93(12) . . . . ?
B6 B10 B11 B2 35.03(10) . . . . ?
B5 B10 B11 B2 -5.48(13) . . . . ?
C1' S1 C2' C3' -72.02(10) . . . . ?
B9 S1 C2' C3' -178.65(9) . . . . ?
S1 C2' C3' C8' 101.32(12) . . . . ?
S1 C2' C3' C4' -79.41(13) . . . . ?
C8' C3' C4' C5' 0.3(2) . . . . ?
C2' C3' C4' C5' -178.99(12) . . . . ?
C3' C4' C5' C6' 0.1(2) . . . . ?
C4' C5' C6' C7' -0.3(2) . . . . ?
C5' C6' C7' C8' 0.1(2) . . . . ?
C4' C3' C8' C7' -0.51(19) . . . . ?
C2' C3' C8' C7' 178.76(12) . . . . ?
C6' C7' C8' C3' 0.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.21
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 969756'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_comp7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H23 B9 O S'
_chemical_formula_sum            'C7 H23 B9 O S'
_chemical_formula_weight         252.60

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4893(8)
_cell_length_b                   15.3612(13)
_cell_length_c                   10.6805(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.189(2)
_cell_angle_gamma                90.00
_cell_volume                     1495.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    302
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15162
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.99
_reflns_number_total             3593
_reflns_number_gt                3045
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.3460P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3593
_refine_ls_number_parameters     192
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.46551(4) 0.10953(2) 0.85513(4) 0.01855(14) Uani 0.9700(17) 1 d P A 1
C1 C 0.4200(3) 0.09221(16) 0.6817(2) 0.0234(5) Uani 0.9700(17) 1 d P A 1
H1A H 0.4894 0.0508 0.6621 0.035 Uiso 0.9700(17) 1 calc PR A 1
H1B H 0.4254 0.1476 0.6379 0.035 Uiso 0.9700(17) 1 calc PR A 1
H1C H 0.3202 0.0687 0.6508 0.035 Uiso 0.9700(17) 1 calc PR A 1
C2 C 0.64688(18) 0.15899(11) 0.89427(16) 0.0208(3) Uani 0.9700(17) 1 d P A 1
H2A H 0.6527 0.1986 0.8228 0.025 Uiso 0.9700(17) 1 calc PR A 1
H2B H 0.6628 0.1940 0.9748 0.025 Uiso 0.9700(17) 1 calc PR A 1
S1' S 0.5052(11) 0.1682(8) 0.7985(12) 0.019(4) Uiso 0.0300(17) 1 d PD A 2
C1' C 0.461(8) 0.081(5) 0.685(8) 0.013(17) Uiso 0.0300(17) 1 d P A 2
H1'A H 0.5409 0.0384 0.7048 0.019 Uiso 0.0300(17) 1 calc PR A 2
H1'B H 0.4460 0.1034 0.5967 0.019 Uiso 0.0300(17) 1 calc PR A 2
H1'C H 0.3703 0.0526 0.6916 0.019 Uiso 0.0300(17) 1 calc PR A 2
C2' C 0.600(6) 0.101(4) 0.934(5) 0.044(17) Uiso 0.0300(17) 1 d PD A 2
H2'A H 0.6048 0.1295 1.0179 0.052 Uiso 0.0300(17) 1 calc PR A 2
H2'B H 0.5517 0.0436 0.9307 0.052 Uiso 0.0300(17) 1 calc PR A 2
O1 O 0.74506(14) 0.04619(8) 0.79365(12) 0.0264(3) Uani 1 1 d . A .
B1 B 0.0595(2) 0.26882(11) 0.84071(17) 0.0192(3) Uani 1 1 d . . .
H1 H -0.0539 0.2572 0.8080 0.018(4) Uiso 1 1 d R . .
B2 B 0.13727(19) 0.36003(12) 0.93334(17) 0.0197(4) Uani 1 1 d . A .
H2 H 0.0833 0.4125 0.9629 0.023(5) Uiso 1 1 d R . .
B3 B 0.1523(2) 0.25751(12) 1.00877(17) 0.0201(4) Uani 1 1 d . . .
H3 H 0.1126 0.2432 1.0889 0.029(5) Uiso 1 1 d R . .
B4 B 0.1777(2) 0.17873(12) 0.89499(17) 0.0192(3) Uani 1 1 d . A .
H4 H 0.1459 0.1137 0.9007 0.029(6) Uiso 1 1 d R . .
B5 B 0.1822(2) 0.23334(12) 0.75098(17) 0.0194(4) Uani 1 1 d . A .
H5 H 0.1479 0.2030 0.6594 0.021(5) Uiso 1 1 d R . .
B6 B 0.1596(2) 0.34869(12) 0.77458(18) 0.0205(4) Uani 1 1 d . A .
H6 H 0.1086 0.3902 0.6971 0.028(5) Uiso 1 1 d R . .
C7 C 0.30076(17) 0.32404(10) 1.02980(15) 0.0201(3) Uani 1 1 d . A .
H7C H 0.3392 0.3444 1.1198 0.021(5) Uiso 1 1 d R . .
C8 C 0.32630(17) 0.22644(10) 1.00661(15) 0.0202(3) Uani 1 1 d . A .
H8C H 0.3714 0.1951 1.0878 0.021(5) Uiso 1 1 d R . .
B9 B 0.34623(19) 0.20550(12) 0.86632(17) 0.0190(3) Uani 1 1 d D . .
B10 B 0.3367(2) 0.30557(12) 0.78030(18) 0.0212(4) Uani 1 1 d . A .
H10 H 0.3845 0.3202 0.7052 0.028(5) Uiso 1 1 d R . .
H11A H 0.417(2) 0.3289(14) 0.890(2) 0.030(5) Uiso 1 1 d . . .
B11 B 0.3130(2) 0.38359(12) 0.90614(19) 0.0220(4) Uani 1 1 d . . .
H11 H 0.3476 0.4488 0.9144 0.026 Uiso 1 1 d R A .
C3 C 0.76597(19) 0.09044(12) 0.91355(17) 0.0251(4) Uani 1 1 d D . .
H3A H 0.8640 0.1182 0.9397 0.030 Uiso 0.9700(17) 1 calc PR A 1
H3B H 0.7592 0.0491 0.9827 0.030 Uiso 0.9700(17) 1 calc PR A 1
H3C H 0.8266 0.0570 0.9842 0.030 Uiso 0.0300(17) 1 d PR A 2
H3D H 0.8112 0.1461 0.9111 0.030 Uiso 0.0300(17) 1 d PR A 2
C4 C 0.8420(2) -0.02515(12) 0.79966(18) 0.0282(4) Uani 1 1 d . . .
H4A H 0.8378 -0.0647 0.8717 0.034 Uiso 1 1 calc R A .
H4B H 0.9440 -0.0039 0.8159 0.034 Uiso 1 1 calc R . .
C5 C 0.7960(2) -0.07271(12) 0.67218(19) 0.0288(4) Uani 1 1 d . A .
H5A H 0.8630 -0.1215 0.6739 0.043 Uiso 1 1 calc R . .
H5B H 0.7991 -0.0329 0.6013 0.043 Uiso 1 1 calc R . .
H5C H 0.6959 -0.0948 0.6580 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0214(2) 0.0154(2) 0.0186(2) -0.00074(14) 0.00518(16) 0.00046(14)
C1 0.0255(12) 0.0238(11) 0.0195(10) -0.0071(7) 0.0039(9) 0.0008(10)
C2 0.0201(8) 0.0202(8) 0.0206(8) -0.0027(6) 0.0034(6) -0.0008(6)
O1 0.0298(6) 0.0246(6) 0.0222(6) -0.0011(5) 0.0029(5) 0.0105(5)
B1 0.0200(8) 0.0197(8) 0.0167(8) 0.0002(7) 0.0030(6) -0.0009(7)
B2 0.0194(8) 0.0202(8) 0.0180(8) 0.0005(7) 0.0028(7) 0.0009(7)
B3 0.0224(9) 0.0206(8) 0.0168(8) 0.0004(7) 0.0047(7) 0.0015(7)
B4 0.0225(9) 0.0175(8) 0.0159(8) 0.0000(6) 0.0023(6) -0.0008(7)
B5 0.0204(8) 0.0208(8) 0.0159(8) 0.0001(7) 0.0030(6) -0.0008(7)
B6 0.0210(8) 0.0206(8) 0.0189(8) 0.0020(7) 0.0041(7) 0.0007(7)
C7 0.0214(8) 0.0186(7) 0.0171(7) -0.0040(6) 0.0004(6) 0.0021(6)
C8 0.0220(8) 0.0191(7) 0.0173(7) -0.0012(6) 0.0017(6) 0.0018(6)
B9 0.0197(8) 0.0188(8) 0.0174(8) -0.0014(6) 0.0035(6) 0.0020(6)
B10 0.0225(9) 0.0209(9) 0.0205(9) 0.0001(7) 0.0068(7) -0.0005(7)
B11 0.0218(9) 0.0184(8) 0.0256(9) -0.0025(7) 0.0060(7) -0.0015(7)
C3 0.0244(8) 0.0273(9) 0.0219(8) -0.0019(7) 0.0036(6) 0.0051(7)
C4 0.0273(9) 0.0257(9) 0.0290(9) 0.0014(7) 0.0038(7) 0.0097(7)
C5 0.0266(9) 0.0237(8) 0.0353(10) -0.0023(7) 0.0075(7) 0.0052(7)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 C1 1.800(2) . ?
S1 C2 1.8202(17) . ?
S1 B9 1.8826(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.516(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H3D 1.5317 . ?
S1' C1' 1.78(8) . ?
S1' C2' 1.800(10) . ?
S1' B9 1.933(8) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2' C3 1.65(5) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
O1 C3 1.414(2) . ?
O1 C4 1.420(2) . ?
B1 B2 1.755(3) . ?
B1 B4 1.774(3) . ?
B1 B3 1.774(3) . ?
B1 B5 1.787(3) . ?
B1 B6 1.811(3) . ?
B1 H1 1.0500 . ?
B2 C7 1.698(2) . ?
B2 B3 1.756(3) . ?
B2 B6 1.775(3) . ?
B2 B11 1.808(3) . ?
B2 H2 1.0500 . ?
B3 C7 1.704(2) . ?
B3 C8 1.725(2) . ?
B3 B4 1.778(3) . ?
B3 H3 1.0500 . ?
B4 C8 1.735(2) . ?
B4 B9 1.759(3) . ?
B4 B5 1.763(2) . ?
B4 H4 1.0497 . ?
B5 B9 1.748(3) . ?
B5 B10 1.796(3) . ?
B5 B6 1.811(3) . ?
B5 H5 1.0500 . ?
B6 B10 1.791(3) . ?
B6 B11 1.800(3) . ?
B6 H6 1.0500 . ?
C7 C8 1.550(2) . ?
C7 B11 1.637(2) . ?
C7 H7C 0.9798 . ?
C8 B9 1.594(2) . ?
C8 H8C 0.9799 . ?
B9 B10 1.780(3) . ?
B10 B11 1.861(3) . ?
B10 H10 1.0500 . ?
B10 H11A 1.26(2) . ?
B11 H11A 1.34(2) . ?
B11 H11 1.0500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9601 . ?
C3 H3D 0.9598 . ?
C4 C5 1.499(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
C1 S1 C2 103.79(10) . . ?
C1 S1 B9 101.82(11) . . ?
C2 S1 B9 101.85(8) . . ?
C3 C2 S1 111.25(12) . . ?
C3 C2 H2A 109.4 . . ?
S1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
S1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H3D 36.7 . . ?
S1 C2 H3D 147.1 . . ?
H2A C2 H3D 84.0 . . ?
H2B C2 H3D 93.7 . . ?
C1' S1' C2' 95(4) . . ?
C1' S1' B9 115(2) . . ?
C2' S1' B9 98.0(19) . . ?
S1' C1' H1'A 109.5 . . ?
S1' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
S1' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C3 C2' S1' 103(2) . . ?
C3 C2' H2'A 111.1 . . ?
S1' C2' H2'A 111.1 . . ?
C3 C2' H2'B 111.1 . . ?
S1' C2' H2'B 111.1 . . ?
H2'A C2' H2'B 109.0 . . ?
C3 O1 C4 113.84(13) . . ?
B2 B1 B4 108.09(12) . . ?
B2 B1 B3 59.70(10) . . ?
B4 B1 B3 60.17(10) . . ?
B2 B1 B5 108.15(12) . . ?
B4 B1 B5 59.36(10) . . ?
B3 B1 B5 107.39(12) . . ?
B2 B1 B6 59.68(10) . . ?
B4 B1 B6 107.67(12) . . ?
B3 B1 B6 107.12(12) . . ?
B5 B1 B6 60.43(10) . . ?
B2 B1 H1 123.6 . . ?
B4 B1 H1 118.2 . . ?
B3 B1 H1 119.6 . . ?
B5 B1 H1 122.0 . . ?
B6 B1 H1 125.8 . . ?
C7 B2 B1 104.58(12) . . ?
C7 B2 B3 59.07(10) . . ?
B1 B2 B3 60.69(10) . . ?
C7 B2 B6 102.44(12) . . ?
B1 B2 B6 61.74(10) . . ?
B3 B2 B6 109.52(13) . . ?
C7 B2 B11 55.58(10) . . ?
B1 B2 B11 109.34(13) . . ?
B3 B2 B11 107.01(12) . . ?
B6 B2 B11 60.32(10) . . ?
C7 B2 H2 120.5 . . ?
B1 B2 H2 128.3 . . ?
B3 B2 H2 122.4 . . ?
B6 B2 H2 124.1 . . ?
B11 B2 H2 116.3 . . ?
C7 B3 C8 53.74(9) . . ?
C7 B3 B2 58.75(10) . . ?
C8 B3 B2 101.40(12) . . ?
C7 B3 B1 103.52(12) . . ?
C8 B3 B1 102.75(12) . . ?
B2 B3 B1 59.61(10) . . ?
C7 B3 B4 103.54(12) . . ?
C8 B3 B4 59.35(10) . . ?
B2 B3 B4 107.82(12) . . ?
B1 B3 B4 59.91(10) . . ?
C7 B3 H3 119.3 . . ?
C8 B3 H3 121.0 . . ?
B2 B3 H3 124.0 . . ?
B1 B3 H3 131.0 . . ?
B4 B3 H3 124.2 . . ?
C8 B4 B9 54.30(9) . . ?
C8 B4 B5 100.70(12) . . ?
B9 B4 B5 59.50(10) . . ?
C8 B4 B1 102.34(12) . . ?
B9 B4 B1 106.46(12) . . ?
B5 B4 B1 60.69(10) . . ?
C8 B4 B3 58.79(10) . . ?
B9 B4 B3 105.22(12) . . ?
B5 B4 B3 108.25(13) . . ?
B1 B4 B3 59.92(10) . . ?
C8 B4 H4 123.6 . . ?
B9 B4 H4 121.5 . . ?
B5 B4 H4 125.5 . . ?
B1 B4 H4 126.5 . . ?
B3 B4 H4 120.8 . . ?
B9 B5 B4 60.14(10) . . ?
B9 B5 B1 106.38(12) . . ?
B4 B5 B1 59.95(10) . . ?
B9 B5 B10 60.30(10) . . ?
B4 B5 B10 111.05(12) . . ?
B1 B5 B10 109.91(12) . . ?
B9 B5 B6 104.94(12) . . ?
B4 B5 B6 108.16(12) . . ?
B1 B5 B6 60.46(10) . . ?
B10 B5 B6 59.56(10) . . ?
B9 B5 H5 122.1 . . ?
B4 B5 H5 121.7 . . ?
B1 B5 H5 123.8 . . ?
B10 B5 H5 117.5 . . ?
B6 B5 H5 123.1 . . ?
B2 B6 B10 111.37(13) . . ?
B2 B6 B11 60.74(10) . . ?
B10 B6 B11 62.40(10) . . ?
B2 B6 B5 106.21(12) . . ?
B10 B6 B5 59.79(10) . . ?
B11 B6 B5 107.39(12) . . ?
B2 B6 B1 58.58(10) . . ?
B10 B6 B1 108.98(12) . . ?
B11 B6 B1 107.18(12) . . ?
B5 B6 B1 59.11(10) . . ?
B2 B6 H6 122.8 . . ?
B10 B6 H6 118.3 . . ?
B11 B6 H6 121.9 . . ?
B5 B6 H6 122.1 . . ?
B1 B6 H6 122.8 . . ?
C8 C7 B11 111.23(13) . . ?
C8 C7 B2 112.03(13) . . ?
B11 C7 B2 65.61(11) . . ?
C8 C7 B3 63.82(10) . . ?
B11 C7 B3 118.10(13) . . ?
B2 C7 B3 62.18(10) . . ?
C8 C7 H7C 115.7 . . ?
B11 C7 H7C 121.5 . . ?
B2 C7 H7C 121.3 . . ?
B3 C7 H7C 112.9 . . ?
C7 C8 B9 114.22(13) . . ?
C7 C8 B3 62.43(10) . . ?
B9 C8 B3 115.67(13) . . ?
C7 C8 B4 112.66(13) . . ?
B9 C8 B4 63.62(11) . . ?
B3 C8 B4 61.86(10) . . ?
C7 C8 H8C 112.5 . . ?
B9 C8 H8C 126.6 . . ?
B3 C8 H8C 107.9 . . ?
B4 C8 H8C 118.1 . . ?
C8 B9 B5 107.29(13) . . ?
C8 B9 B4 62.08(10) . . ?
B5 B9 B4 60.36(10) . . ?
C8 B9 B10 107.97(13) . . ?
B5 B9 B10 61.18(10) . . ?
B4 B9 B10 111.96(13) . . ?
C8 B9 S1 116.65(12) . . ?
B5 B9 S1 125.45(12) . . ?
B4 B9 S1 114.83(11) . . ?
B10 B9 S1 126.04(11) . . ?
C8 B9 S1' 136.2(4) . . ?
B5 B9 S1' 116.3(4) . . ?
B4 B9 S1' 146.9(4) . . ?
B10 B9 S1' 89.7(4) . . ?
S1 B9 S1' 36.7(4) . . ?
B9 B10 B6 104.42(12) . . ?
B9 B10 B5 58.52(10) . . ?
B6 B10 B5 60.64(10) . . ?
B9 B10 B11 100.51(12) . . ?
B6 B10 B11 59.03(10) . . ?
B5 B10 B11 105.48(12) . . ?
B9 B10 H10 127.5 . . ?
B6 B10 H10 119.7 . . ?
B5 B10 H10 120.3 . . ?
B11 B10 H10 125.3 . . ?
B9 B10 H11A 80.5(10) . . ?
B6 B10 H11A 104.1(10) . . ?
B5 B10 H11A 126.2(10) . . ?
B11 B10 H11A 46.1(10) . . ?
H10 B10 H11A 111.9 . . ?
C7 B11 B6 103.85(13) . . ?
C7 B11 B2 58.81(10) . . ?
B6 B11 B2 58.95(10) . . ?
C7 B11 B10 105.84(13) . . ?
B6 B11 B10 58.57(10) . . ?
B2 B11 B10 106.84(12) . . ?
C7 B11 H11A 88.5(9) . . ?
B6 B11 H11A 100.2(9) . . ?
B2 B11 H11A 129.7(9) . . ?
B10 B11 H11A 42.6(9) . . ?
C7 B11 H11 123.8 . . ?
B6 B11 H11 121.0 . . ?
B2 B11 H11 117.3 . . ?
B10 B11 H11 125.3 . . ?
H11A B11 H11 112.6 . . ?
O1 C3 C2 107.45(13) . . ?
O1 C3 C2' 105(3) . . ?
C2 C3 C2' 41.4(18) . . ?
O1 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C2' C3 H3A 140.7 . . ?
O1 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C2' C3 H3B 72.7 . . ?
H3A C3 H3B 108.5 . . ?
O1 C3 H3C 110.9 . . ?
C2 C3 H3C 137.6 . . ?
C2' C3 H3C 109.4 . . ?
H3A C3 H3C 72.5 . . ?
H3B C3 H3C 38.7 . . ?
O1 C3 H3D 110.7 . . ?
C2 C3 H3D 72.5 . . ?
C2' C3 H3D 111.4 . . ?
H3A C3 H3D 39.9 . . ?
H3B C3 H3D 135.6 . . ?
H3C C3 H3D 108.9 . . ?
O1 C4 C5 108.31(14) . . ?
O1 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
O1 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C2 C3 -84.09(15) . . . . ?
B9 S1 C2 C3 170.43(12) . . . . ?
C1' S1' C2' C3 82(4) . . . . ?
B9 S1' C2' C3 -162(3) . . . . ?
B4 B1 B2 C7 3.82(16) . . . . ?
B3 B1 B2 C7 40.97(11) . . . . ?
B5 B1 B2 C7 -58.98(15) . . . . ?
B6 B1 B2 C7 -96.48(13) . . . . ?
B4 B1 B2 B3 -37.15(12) . . . . ?
B5 B1 B2 B3 -99.95(13) . . . . ?
B6 B1 B2 B3 -137.45(13) . . . . ?
B4 B1 B2 B6 100.30(13) . . . . ?
B3 B1 B2 B6 137.45(13) . . . . ?
B5 B1 B2 B6 37.50(12) . . . . ?
B4 B1 B2 B11 61.97(16) . . . . ?
B3 B1 B2 B11 99.12(13) . . . . ?
B5 B1 B2 B11 -0.83(17) . . . . ?
B6 B1 B2 B11 -38.33(12) . . . . ?
B1 B2 B3 C7 132.29(13) . . . . ?
B6 B2 B3 C7 93.10(13) . . . . ?
B11 B2 B3 C7 29.27(11) . . . . ?
C7 B2 B3 C8 -34.09(11) . . . . ?
B1 B2 B3 C8 98.20(12) . . . . ?
B6 B2 B3 C8 59.01(15) . . . . ?
B11 B2 B3 C8 -4.82(15) . . . . ?
C7 B2 B3 B1 -132.29(13) . . . . ?
B6 B2 B3 B1 -39.19(12) . . . . ?
B11 B2 B3 B1 -103.02(13) . . . . ?
C7 B2 B3 B4 -95.31(13) . . . . ?
B1 B2 B3 B4 36.98(12) . . . . ?
B6 B2 B3 B4 -2.21(17) . . . . ?
B11 B2 B3 B4 -66.05(15) . . . . ?
B2 B1 B3 C7 -40.57(11) . . . . ?
B4 B1 B3 C7 97.99(13) . . . . ?
B5 B1 B3 C7 60.68(15) . . . . ?
B6 B1 B3 C7 -2.93(15) . . . . ?
B2 B1 B3 C8 -95.87(13) . . . . ?
B4 B1 B3 C8 42.69(11) . . . . ?
B5 B1 B3 C8 5.38(15) . . . . ?
B6 B1 B3 C8 -58.23(15) . . . . ?
B4 B1 B3 B2 138.56(13) . . . . ?
B5 B1 B3 B2 101.25(13) . . . . ?
B6 B1 B3 B2 37.64(12) . . . . ?
B2 B1 B3 B4 -138.56(13) . . . . ?
B5 B1 B3 B4 -37.31(12) . . . . ?
B6 B1 B3 B4 -100.92(13) . . . . ?
B2 B1 B4 C8 -5.34(15) . . . . ?
B3 B1 B4 C8 -42.29(11) . . . . ?
B5 B1 B4 C8 95.46(13) . . . . ?
B6 B1 B4 C8 57.70(14) . . . . ?
B2 B1 B4 B9 -61.41(15) . . . . ?
B3 B1 B4 B9 -98.36(13) . . . . ?
B5 B1 B4 B9 39.40(11) . . . . ?
B6 B1 B4 B9 1.64(16) . . . . ?
B2 B1 B4 B5 -100.80(13) . . . . ?
B3 B1 B4 B5 -137.75(13) . . . . ?
B6 B1 B4 B5 -37.76(12) . . . . ?
B2 B1 B4 B3 36.95(12) . . . . ?
B5 B1 B4 B3 137.75(13) . . . . ?
B6 B1 B4 B3 99.99(13) . . . . ?
C7 B3 B4 C8 31.82(11) . . . . ?
B2 B3 B4 C8 92.92(13) . . . . ?
B1 B3 B4 C8 129.77(13) . . . . ?
C7 B3 B4 B9 2.52(15) . . . . ?
C8 B3 B4 B9 -29.30(11) . . . . ?
B2 B3 B4 B9 63.62(15) . . . . ?
B1 B3 B4 B9 100.47(13) . . . . ?
C7 B3 B4 B5 -59.83(15) . . . . ?
C8 B3 B4 B5 -91.65(13) . . . . ?
B2 B3 B4 B5 1.28(16) . . . . ?
B1 B3 B4 B5 38.12(12) . . . . ?
C7 B3 B4 B1 -97.95(13) . . . . ?
C8 B3 B4 B1 -129.77(13) . . . . ?
B2 B3 B4 B1 -36.84(12) . . . . ?
C8 B4 B5 B9 36.82(11) . . . . ?
B1 B4 B5 B9 135.05(13) . . . . ?
B3 B4 B5 B9 97.28(13) . . . . ?
C8 B4 B5 B1 -98.24(12) . . . . ?
B9 B4 B5 B1 -135.05(13) . . . . ?
B3 B4 B5 B1 -37.78(12) . . . . ?
C8 B4 B5 B10 3.23(16) . . . . ?
B9 B4 B5 B10 -33.59(12) . . . . ?
B1 B4 B5 B10 101.47(14) . . . . ?
B3 B4 B5 B10 63.69(16) . . . . ?
C8 B4 B5 B6 -60.35(14) . . . . ?
B9 B4 B5 B6 -97.16(13) . . . . ?
B1 B4 B5 B6 37.89(12) . . . . ?
B3 B4 B5 B6 0.11(16) . . . . ?
B2 B1 B5 B9 61.01(15) . . . . ?
B4 B1 B5 B9 -39.69(12) . . . . ?
B3 B1 B5 B9 -2.01(16) . . . . ?
B6 B1 B5 B9 98.18(13) . . . . ?
B2 B1 B5 B4 100.70(13) . . . . ?
B3 B1 B5 B4 37.67(12) . . . . ?
B6 B1 B5 B4 137.87(13) . . . . ?
B2 B1 B5 B10 -2.71(17) . . . . ?
B4 B1 B5 B10 -103.41(13) . . . . ?
B3 B1 B5 B10 -65.73(15) . . . . ?
B6 B1 B5 B10 34.46(12) . . . . ?
B2 B1 B5 B6 -37.17(12) . . . . ?
B4 B1 B5 B6 -137.87(13) . . . . ?
B3 B1 B5 B6 -100.20(13) . . . . ?
C7 B2 B6 B10 0.22(16) . . . . ?
B1 B2 B6 B10 -99.80(14) . . . . ?
B3 B2 B6 B10 -61.08(16) . . . . ?
B11 B2 B6 B10 37.85(12) . . . . ?
C7 B2 B6 B11 -37.63(11) . . . . ?
B1 B2 B6 B11 -137.65(13) . . . . ?
B3 B2 B6 B11 -98.93(13) . . . . ?
C7 B2 B6 B5 63.55(14) . . . . ?
B1 B2 B6 B5 -36.47(12) . . . . ?
B3 B2 B6 B5 2.25(16) . . . . ?
B11 B2 B6 B5 101.18(13) . . . . ?
C7 B2 B6 B1 100.02(13) . . . . ?
B3 B2 B6 B1 38.72(12) . . . . ?
B11 B2 B6 B1 137.65(13) . . . . ?
B9 B5 B6 B2 -64.38(15) . . . . ?
B4 B5 B6 B2 -1.43(16) . . . . ?
B1 B5 B6 B2 36.23(12) . . . . ?
B10 B5 B6 B2 -105.66(13) . . . . ?
B9 B5 B6 B10 41.28(12) . . . . ?
B4 B5 B6 B10 104.23(13) . . . . ?
B1 B5 B6 B10 141.90(13) . . . . ?
B9 B5 B6 B11 -0.64(16) . . . . ?
B4 B5 B6 B11 62.31(15) . . . . ?
B1 B5 B6 B11 99.98(13) . . . . ?
B10 B5 B6 B11 -41.92(12) . . . . ?
B9 B5 B6 B1 -100.62(13) . . . . ?
B4 B5 B6 B1 -37.67(12) . . . . ?
B10 B5 B6 B1 -141.90(13) . . . . ?
B4 B1 B6 B2 -101.03(13) . . . . ?
B3 B1 B6 B2 -37.66(12) . . . . ?
B5 B1 B6 B2 -138.31(13) . . . . ?
B2 B1 B6 B10 103.98(14) . . . . ?
B4 B1 B6 B10 2.95(16) . . . . ?
B3 B1 B6 B10 66.32(15) . . . . ?
B5 B1 B6 B10 -34.33(12) . . . . ?
B2 B1 B6 B11 37.96(12) . . . . ?
B4 B1 B6 B11 -63.06(15) . . . . ?
B3 B1 B6 B11 0.31(16) . . . . ?
B5 B1 B6 B11 -100.35(13) . . . . ?
B2 B1 B6 B5 138.31(13) . . . . ?
B4 B1 B6 B5 37.28(11) . . . . ?
B3 B1 B6 B5 100.65(13) . . . . ?
B1 B2 C7 C8 -0.53(17) . . . . ?
B3 B2 C7 C8 41.27(13) . . . . ?
B6 B2 C7 C8 -64.19(16) . . . . ?
B11 B2 C7 C8 -104.21(14) . . . . ?
B1 B2 C7 B11 103.68(13) . . . . ?
B3 B2 C7 B11 145.48(13) . . . . ?
B6 B2 C7 B11 40.01(12) . . . . ?
B1 B2 C7 B3 -41.80(11) . . . . ?
B6 B2 C7 B3 -105.46(13) . . . . ?
B11 B2 C7 B3 -145.48(13) . . . . ?
B2 B3 C7 C8 -137.05(13) . . . . ?
B1 B3 C7 C8 -96.04(13) . . . . ?
B4 B3 C7 C8 -34.23(11) . . . . ?
C8 B3 C7 B11 101.24(15) . . . . ?
B2 B3 C7 B11 -35.81(14) . . . . ?
B1 B3 C7 B11 5.21(17) . . . . ?
B4 B3 C7 B11 67.02(16) . . . . ?
C8 B3 C7 B2 137.05(13) . . . . ?
B1 B3 C7 B2 41.02(11) . . . . ?
B4 B3 C7 B2 102.83(13) . . . . ?
B11 C7 C8 B9 -4.33(19) . . . . ?
B2 C7 C8 B9 66.97(17) . . . . ?
B3 C7 C8 B9 107.52(14) . . . . ?
B11 C7 C8 B3 -111.84(14) . . . . ?
B2 C7 C8 B3 -40.55(12) . . . . ?
B11 C7 C8 B4 -74.45(16) . . . . ?
B2 C7 C8 B4 -3.15(18) . . . . ?
B3 C7 C8 B4 37.40(12) . . . . ?
B2 B3 C8 C7 36.45(11) . . . . ?
B1 B3 C8 C7 97.54(13) . . . . ?
B4 B3 C8 C7 140.53(13) . . . . ?
C7 B3 C8 B9 -105.22(15) . . . . ?
B2 B3 C8 B9 -68.77(16) . . . . ?
B1 B3 C8 B9 -7.68(17) . . . . ?
B4 B3 C8 B9 35.31(13) . . . . ?
C7 B3 C8 B4 -140.53(13) . . . . ?
B2 B3 C8 B4 -104.08(13) . . . . ?
B1 B3 C8 B4 -42.99(11) . . . . ?
B9 B4 C8 C7 106.81(15) . . . . ?
B5 B4 C8 C7 67.33(15) . . . . ?
B1 B4 C8 C7 5.28(16) . . . . ?
B3 B4 C8 C7 -37.63(13) . . . . ?
B5 B4 C8 B9 -39.48(12) . . . . ?
B1 B4 C8 B9 -101.53(13) . . . . ?
B3 B4 C8 B9 -144.44(13) . . . . ?
B9 B4 C8 B3 144.44(13) . . . . ?
B5 B4 C8 B3 104.96(13) . . . . ?
B1 B4 C8 B3 42.91(11) . . . . ?
C7 C8 B9 B5 -63.08(17) . . . . ?
B3 C8 B9 B5 6.63(18) . . . . ?
B4 C8 B9 B5 41.30(12) . . . . ?
C7 C8 B9 B4 -104.38(14) . . . . ?
B3 C8 B9 B4 -34.67(13) . . . . ?
C7 C8 B9 B10 1.47(18) . . . . ?
B3 C8 B9 B10 71.17(17) . . . . ?
B4 C8 B9 B10 105.85(13) . . . . ?
C7 C8 B9 S1 150.21(12) . . . . ?
B3 C8 B9 S1 -140.09(12) . . . . ?
B4 C8 B9 S1 -105.41(13) . . . . ?
C7 C8 B9 S1' 110.8(6) . . . . ?
B3 C8 B9 S1' -179.5(6) . . . . ?
B4 C8 B9 S1' -144.8(6) . . . . ?
B4 B5 B9 C8 -42.15(12) . . . . ?
B1 B5 B9 C8 -2.55(16) . . . . ?
B10 B5 B9 C8 101.39(14) . . . . ?
B6 B5 B9 C8 60.49(15) . . . . ?
B1 B5 B9 B4 39.60(11) . . . . ?
B10 B5 B9 B4 143.53(13) . . . . ?
B6 B5 B9 B4 102.63(13) . . . . ?
B4 B5 B9 B10 -143.53(13) . . . . ?
B1 B5 B9 B10 -103.94(13) . . . . ?
B6 B5 B9 B10 -40.90(11) . . . . ?
B4 B5 B9 S1 100.83(15) . . . . ?
B1 B5 B9 S1 140.43(13) . . . . ?
B10 B5 B9 S1 -115.63(15) . . . . ?
B6 B5 B9 S1 -156.54(12) . . . . ?
B4 B5 B9 S1' 142.6(4) . . . . ?
B1 B5 B9 S1' -177.8(4) . . . . ?
B10 B5 B9 S1' -73.9(4) . . . . ?
B6 B5 B9 S1' -114.8(4) . . . . ?
B5 B4 B9 C8 133.52(13) . . . . ?
B1 B4 B9 C8 93.56(13) . . . . ?
B3 B4 B9 C8 31.03(12) . . . . ?
C8 B4 B9 B5 -133.52(13) . . . . ?
B1 B4 B9 B5 -39.96(11) . . . . ?
B3 B4 B9 B5 -102.50(13) . . . . ?
C8 B4 B9 B10 -99.37(14) . . . . ?
B5 B4 B9 B10 34.16(12) . . . . ?
B1 B4 B9 B10 -5.81(16) . . . . ?
B3 B4 B9 B10 -68.34(15) . . . . ?
C8 B4 B9 S1 108.31(13) . . . . ?
B5 B4 B9 S1 -118.17(13) . . . . ?
B1 B4 B9 S1 -158.13(11) . . . . ?
B3 B4 B9 S1 139.34(11) . . . . ?
C8 B4 B9 S1' 133.0(7) . . . . ?
B5 B4 B9 S1' -93.5(7) . . . . ?
B1 B4 B9 S1' -133.4(7) . . . . ?
B3 B4 B9 S1' 164.0(7) . . . . ?
C1 S1 B9 C8 165.58(14) . . . . ?
C2 S1 B9 C8 -87.39(13) . . . . ?
C1 S1 B9 B5 25.62(16) . . . . ?
C2 S1 B9 B5 132.64(14) . . . . ?
C1 S1 B9 B4 95.77(14) . . . . ?
C2 S1 B9 B4 -157.20(11) . . . . ?
C1 S1 B9 B10 -52.04(16) . . . . ?
C2 S1 B9 B10 54.99(15) . . . . ?
C1 S1 B9 S1' -61.8(6) . . . . ?
C2 S1 B9 S1' 45.2(6) . . . . ?
C1' S1' B9 C8 132(3) . . . . ?
C2' S1' B9 C8 33(3) . . . . ?
C1' S1' B9 B5 -54(3) . . . . ?
C2' S1' B9 B5 -153(3) . . . . ?
C1' S1' B9 B4 21(3) . . . . ?
C2' S1' B9 B4 -78(3) . . . . ?
C1' S1' B9 B10 -112(3) . . . . ?
C2' S1' B9 B10 149(3) . . . . ?
C1' S1' B9 S1 61(3) . . . . ?
C2' S1' B9 S1 -39(3) . . . . ?
C8 B9 B10 B6 -58.94(16) . . . . ?
B5 B9 B10 B6 41.33(12) . . . . ?
B4 B9 B10 B6 7.48(16) . . . . ?
S1 B9 B10 B6 156.06(12) . . . . ?
S1' B9 B10 B6 161.9(4) . . . . ?
C8 B9 B10 B5 -100.27(14) . . . . ?
B4 B9 B10 B5 -33.85(12) . . . . ?
S1 B9 B10 B5 114.73(15) . . . . ?
S1' B9 B10 B5 120.6(4) . . . . ?
C8 B9 B10 B11 1.54(16) . . . . ?
B5 B9 B10 B11 101.81(13) . . . . ?
B4 B9 B10 B11 67.96(15) . . . . ?
S1 B9 B10 B11 -143.46(13) . . . . ?
S1' B9 B10 B11 -137.6(4) . . . . ?
B2 B6 B10 B9 56.59(16) . . . . ?
B11 B6 B10 B9 93.75(13) . . . . ?
B5 B6 B10 B9 -40.25(11) . . . . ?
B1 B6 B10 B9 -6.19(16) . . . . ?
B2 B6 B10 B5 96.83(14) . . . . ?
B11 B6 B10 B5 133.99(13) . . . . ?
B1 B6 B10 B5 34.06(12) . . . . ?
B2 B6 B10 B11 -37.16(12) . . . . ?
B5 B6 B10 B11 -133.99(13) . . . . ?
B1 B6 B10 B11 -99.94(13) . . . . ?
B4 B5 B10 B9 33.53(12) . . . . ?
B1 B5 B10 B9 97.98(13) . . . . ?
B6 B5 B10 B9 132.80(13) . . . . ?
B9 B5 B10 B6 -132.80(13) . . . . ?
B4 B5 B10 B6 -99.27(14) . . . . ?
B1 B5 B10 B6 -34.82(12) . . . . ?
B9 B5 B10 B11 -93.00(13) . . . . ?
B4 B5 B10 B11 -59.48(16) . . . . ?
B1 B5 B10 B11 4.98(16) . . . . ?
B6 B5 B10 B11 39.80(11) . . . . ?
C8 C7 B11 B6 65.79(15) . . . . ?
B2 C7 B11 B6 -39.62(12) . . . . ?
B3 C7 B11 B6 -5.00(18) . . . . ?
C8 C7 B11 B2 105.41(14) . . . . ?
B3 C7 B11 B2 34.62(13) . . . . ?
C8 C7 B11 B10 5.02(17) . . . . ?
B2 C7 B11 B10 -100.39(13) . . . . ?
B3 C7 B11 B10 -65.76(16) . . . . ?
B2 B6 B11 C7 39.55(12) . . . . ?
B10 B6 B11 C7 -100.30(13) . . . . ?
B5 B6 B11 C7 -59.65(15) . . . . ?
B1 B6 B11 C7 2.56(16) . . . . ?
B10 B6 B11 B2 -139.85(13) . . . . ?
B5 B6 B11 B2 -99.20(13) . . . . ?
B1 B6 B11 B2 -36.99(12) . . . . ?
B2 B6 B11 B10 139.85(13) . . . . ?
B5 B6 B11 B10 40.65(11) . . . . ?
B1 B6 B11 B10 102.86(13) . . . . ?
B1 B2 B11 C7 -94.75(13) . . . . ?
B3 B2 B11 C7 -30.55(12) . . . . ?
B6 B2 B11 C7 -133.72(13) . . . . ?
C7 B2 B11 B6 133.72(13) . . . . ?
B1 B2 B11 B6 38.97(12) . . . . ?
B3 B2 B11 B6 103.17(14) . . . . ?
C7 B2 B11 B10 98.63(13) . . . . ?
B1 B2 B11 B10 3.88(17) . . . . ?
B3 B2 B11 B10 68.08(15) . . . . ?
B6 B2 B11 B10 -35.09(12) . . . . ?
B9 B10 B11 C7 -3.82(15) . . . . ?
B6 B10 B11 C7 96.79(13) . . . . ?
B5 B10 B11 C7 56.20(15) . . . . ?
B9 B10 B11 B6 -100.60(13) . . . . ?
B5 B10 B11 B6 -40.59(12) . . . . ?
B9 B10 B11 B2 -65.35(15) . . . . ?
B6 B10 B11 B2 35.25(12) . . . . ?
B5 B10 B11 B2 -5.34(16) . . . . ?
C4 O1 C3 C2 -175.13(14) . . . . ?
C4 O1 C3 C2' -131.9(15) . . . . ?
S1 C2 C3 O1 63.10(16) . . . . ?
S1 C2 C3 C2' -31(4) . . . . ?
S1' C2' C3 O1 -63(4) . . . . ?
S1' C2' C3 C2 36.0(10) . . . . ?
C3 O1 C4 C5 172.93(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 969757'