# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp3
_database_code_depnum_ccdc_archive 'CCDC 1043368'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H21 B9 S3'
_chemical_formula_sum            'C6 H21 B9 S3'
_chemical_formula_weight         286.70
_chemical_absolute_configuration ad

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           Monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   9.5559(7)
_cell_length_b                   12.9988(10)
_cell_length_c                   12.8588(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.6100(10)
_cell_angle_gamma                90.00
_cell_volume                     1484.99(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    402
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       'φ and ω 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            8019
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         29.00
_reflns_number_total             3857
_reflns_number_gt                3390
_reflns_threshold_expression     I>2σ(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) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         3857
_refine_ls_number_parameters     171
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.951
_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 0.77453(6) -0.17400(4) 0.38851(5) 0.01858(12) Uani 1 1 d . . .
S2 S 0.88348(5) 0.05442(4) 0.46241(4) 0.01967(13) Uani 1 1 d . . .
S3 S 0.21897(5) 0.04886(4) 0.36258(4) 0.01558(11) Uani 1 1 d . . .
C1 C 0.7447(3) -0.19672(18) 0.51718(19) 0.0236(5) Uani 1 1 d . . .
H1A H 0.8144 -0.2500 0.5605 0.035 Uiso 1 1 calc R . .
H1B H 0.6409 -0.2195 0.5001 0.035 Uiso 1 1 calc R . .
H1C H 0.7627 -0.1330 0.5608 0.035 Uiso 1 1 calc R . .
C2 C 0.8737(3) 0.16808(18) 0.5389(2) 0.0263(5) Uani 1 1 d . . .
H2A H 0.9742 0.1843 0.5933 0.040 Uiso 1 1 calc R . .
H2B H 0.8048 0.1561 0.5784 0.040 Uiso 1 1 calc R . .
H2C H 0.8369 0.2258 0.4869 0.040 Uiso 1 1 calc R . .
C3 C 0.0735(2) 0.10046(18) 0.24008(18) 0.0197(5) Uani 1 1 d . . .
H3A H -0.0195 0.1086 0.2548 0.030 Uiso 1 1 calc R . .
H3B H 0.0556 0.0533 0.1770 0.030 Uiso 1 1 calc R . .
H3C H 0.1052 0.1676 0.2218 0.030 Uiso 1 1 calc R . .
C4 C 0.1504(2) -0.07871(17) 0.3672(2) 0.0221(5) Uani 1 1 d . . .
H4A H 0.0509 -0.0750 0.3725 0.033 Uiso 1 1 calc R . .
H4B H 0.2200 -0.1150 0.4326 0.033 Uiso 1 1 calc R . .
H4C H 0.1429 -0.1158 0.2990 0.033 Uiso 1 1 calc R . .
B1 B 0.5022(3) 0.0453(2) 0.1441(2) 0.0170(5) Uani 1 1 d . . .
H1 H 0.4802 0.0622 0.0597 0.020 Uiso 1 1 d R . .
B2 B 0.6158(3) 0.12326(19) 0.2544(2) 0.0167(5) Uani 1 1 d . . .
H2 H 0.6660 0.1933 0.2469 0.020 Uiso 1 1 d R . .
B3 B 0.6812(3) 0.00187(19) 0.2352(2) 0.0166(5) Uani 1 1 d . . .
H3 H 0.7783 -0.0130 0.2178 0.020 Uiso 1 1 d R . .
B4 B 0.5267(3) -0.0848(2) 0.18951(19) 0.0173(5) Uani 1 1 d . . .
H4 H 0.5382 -0.1484 0.1430 0.021 Uiso 1 1 d R . .
B5 B 0.3654(3) -0.01825(19) 0.1862(2) 0.0173(5) Uani 1 1 d . . .
H5 H 0.2566 -0.0333 0.1283 0.021 Uiso 1 1 d R . .
B6 B 0.4218(3) 0.11433(19) 0.2294(2) 0.0163(5) Uani 1 1 d . . .
H6 H 0.3573 0.1807 0.1984 0.020 Uiso 1 1 d R . .
C7 C 0.6386(2) -0.07456(15) 0.33062(17) 0.0149(4) Uani 1 1 d . . .
C8 C 0.6919(2) 0.04116(16) 0.36585(18) 0.0154(4) Uani 1 1 d . . .
B9 B 0.5541(3) 0.11031(19) 0.3716(2) 0.0147(5) Uani 1 1 d . . .
H9 H 0.5651 0.1757 0.4212 0.018 Uiso 1 1 d R . .
B10 B 0.3886(3) 0.02552(19) 0.3224(2) 0.0150(5) Uani 1 1 d . . .
B11 B 0.4627(3) -0.09724(19) 0.3027(2) 0.0146(5) Uani 1 1 d . . .
H11 H 0.4263 -0.1695 0.3191 0.018 Uiso 1 1 d R . .
H10 H 0.485(3) 0.0251(18) 0.404(2) 0.022(6) Uiso 1 1 d . . .


_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 C7 1.789(2) . ?
S1 C1 1.803(2) . ?
S2 C2 1.797(2) . ?
S2 C8 1.802(2) . ?
S3 C4 1.792(2) . ?
S3 C3 1.803(2) . ?
S3 B10 1.899(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B1 B2 1.756(3) . ?
B1 B3 1.772(3) . ?
B1 B4 1.776(4) . ?
B1 B5 1.790(4) . ?
B1 B6 1.794(3) . ?
B1 H1 1.0499 . ?
B2 C8 1.719(3) . ?
B2 B3 1.748(3) . ?
B2 B6 1.764(3) . ?
B2 B9 1.817(3) . ?
B2 H2 1.0500 . ?
B3 C8 1.723(3) . ?
B3 C7 1.740(3) . ?
B3 B4 1.776(3) . ?
B3 H3 1.0499 . ?
B4 C7 1.739(3) . ?
B4 B5 1.754(3) . ?
B4 B11 1.782(3) . ?
B4 H4 1.0504 . ?
B5 B11 1.772(3) . ?
B5 B10 1.776(3) . ?
B5 B6 1.830(4) . ?
B5 H5 1.0500 . ?
B6 B10 1.773(3) . ?
B6 B9 1.800(3) . ?
B6 H6 1.0500 . ?
C7 C8 1.599(3) . ?
C7 B11 1.611(3) . ?
C8 B9 1.619(3) . ?
B9 B10 1.838(3) . ?
B9 H9 1.0447 . ?
B9 H10 1.43(2) . ?
B10 B11 1.801(3) . ?
B10 H10 1.12(2) . ?
B11 H11 1.0499 . ?

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
C7 S1 C1 99.46(10) . . ?
C2 S2 C8 102.22(10) . . ?
C4 S3 C3 101.51(11) . . ?
C4 S3 B10 102.73(10) . . ?
C3 S3 B10 106.41(11) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
B2 B1 B3 59.41(14) . . ?
B2 B1 B4 108.44(17) . . ?
B3 B1 B4 60.06(14) . . ?
B2 B1 B5 108.97(16) . . ?
B3 B1 B5 106.73(17) . . ?
B4 B1 B5 58.93(14) . . ?
B2 B1 B6 59.59(13) . . ?
B3 B1 B6 106.37(17) . . ?
B4 B1 B6 108.03(17) . . ?
B5 B1 B6 61.41(14) . . ?
B2 B1 H1 123.0 . . ?
B3 B1 H1 121.8 . . ?
B4 B1 H1 119.4 . . ?
B5 B1 H1 121.2 . . ?
B6 B1 H1 124.0 . . ?
C8 B2 B3 59.60(13) . . ?
C8 B2 B1 105.14(16) . . ?
B3 B2 B1 60.76(14) . . ?
C8 B2 B6 101.83(16) . . ?
B3 B2 B6 108.74(18) . . ?
B1 B2 B6 61.28(14) . . ?
C8 B2 B9 54.41(12) . . ?
B3 B2 B9 106.03(16) . . ?
B1 B2 B9 108.89(17) . . ?
B6 B2 B9 60.35(13) . . ?
C8 B2 H2 123.2 . . ?
B3 B2 H2 124.7 . . ?
B1 B2 H2 126.4 . . ?
B6 B2 H2 121.7 . . ?
B9 B2 H2 117.1 . . ?
C8 B3 C7 55.00(12) . . ?
C8 B3 B2 59.35(13) . . ?
C7 B3 B2 103.10(16) . . ?
C8 B3 B1 104.25(16) . . ?
C7 B3 B1 103.21(16) . . ?
B2 B3 B1 59.83(14) . . ?
C8 B3 B4 104.71(16) . . ?
C7 B3 B4 59.28(13) . . ?
B2 B3 B4 108.80(18) . . ?
B1 B3 B4 60.08(14) . . ?
C8 B3 H3 121.5 . . ?
C7 B3 H3 120.0 . . ?
B2 B3 H3 125.9 . . ?
B1 B3 H3 129.2 . . ?
B4 B3 H3 120.4 . . ?
C7 B4 B5 100.66(16) . . ?
C7 B4 B3 59.34(13) . . ?
B5 B4 B3 108.15(18) . . ?
C7 B4 B1 103.08(16) . . ?
B5 B4 B1 60.94(14) . . ?
B3 B4 B1 59.85(14) . . ?
C7 B4 B11 54.45(12) . . ?
B5 B4 B11 60.13(14) . . ?
B3 B4 B11 106.34(16) . . ?
B1 B4 B11 108.16(17) . . ?
C7 B4 H4 120.1 . . ?
B5 B4 H4 130.5 . . ?
B3 B4 H4 116.1 . . ?
B1 B4 H4 126.3 . . ?
B11 B4 H4 122.2 . . ?
B4 B5 B11 60.70(14) . . ?
B4 B5 B10 110.13(17) . . ?
B11 B5 B10 61.02(13) . . ?
B4 B5 B1 60.13(14) . . ?
B11 B5 B1 107.98(17) . . ?
B10 B5 B1 108.07(17) . . ?
B4 B5 B6 107.38(17) . . ?
B11 B5 B6 106.54(16) . . ?
B10 B5 B6 58.87(13) . . ?
B1 B5 B6 59.39(13) . . ?
B4 B5 H5 123.8 . . ?
B11 B5 H5 124.5 . . ?
B10 B5 H5 119.4 . . ?
B1 B5 H5 120.9 . . ?
B6 B5 H5 119.7 . . ?
B2 B6 B10 110.91(17) . . ?
B2 B6 B1 59.13(13) . . ?
B10 B6 B1 108.06(17) . . ?
B2 B6 B9 61.28(14) . . ?
B10 B6 B9 61.91(13) . . ?
B1 B6 B9 107.95(17) . . ?
B2 B6 B5 106.84(17) . . ?
B10 B6 B5 59.04(13) . . ?
B1 B6 B5 59.20(14) . . ?
B9 B6 B5 107.41(17) . . ?
B2 B6 H6 116.5 . . ?
B10 B6 H6 124.4 . . ?
B1 B6 H6 120.2 . . ?
B9 B6 H6 120.2 . . ?
B5 B6 H6 126.3 . . ?
C8 C7 B11 115.63(16) . . ?
C8 C7 B4 112.12(16) . . ?
B11 C7 B4 64.12(14) . . ?
C8 C7 B3 61.96(13) . . ?
B11 C7 B3 116.29(16) . . ?
B4 C7 B3 61.38(13) . . ?
C8 C7 S1 117.07(14) . . ?
B11 C7 S1 119.90(15) . . ?
B4 C7 S1 116.89(14) . . ?
B3 C7 S1 112.56(14) . . ?
C7 C8 B9 110.84(16) . . ?
C7 C8 B2 110.80(16) . . ?
B9 C8 B2 65.89(14) . . ?
C7 C8 B3 63.04(13) . . ?
B9 C8 B3 116.88(17) . . ?
B2 C8 B3 61.05(14) . . ?
C7 C8 S2 114.95(14) . . ?
B9 C8 S2 123.54(15) . . ?
B2 C8 S2 121.72(14) . . ?
B3 C8 S2 112.38(14) . . ?
C8 B9 B6 104.37(17) . . ?
C8 B9 B2 59.70(13) . . ?
B6 B9 B2 58.37(13) . . ?
C8 B9 B10 105.21(16) . . ?
B6 B9 B10 58.31(13) . . ?
B2 B9 B10 105.69(16) . . ?
C8 B9 H9 125.4 . . ?
B6 B9 H9 118.2 . . ?
B2 B9 H9 116.1 . . ?
B10 B9 H9 125.4 . . ?
C8 B9 H10 93.0(10) . . ?
B6 B9 H10 95.4(10) . . ?
B2 B9 H10 129.8(10) . . ?
B10 B9 H10 37.3(10) . . ?
H9 B9 H10 114.0 . . ?
B6 B10 B5 62.09(14) . . ?
B6 B10 B11 107.75(17) . . ?
B5 B10 B11 59.37(13) . . ?
B6 B10 B9 59.79(13) . . ?
B5 B10 B9 108.12(16) . . ?
B11 B10 B9 104.29(16) . . ?
B6 B10 S3 117.55(15) . . ?
B5 B10 S3 120.71(15) . . ?
B11 B10 S3 126.81(15) . . ?
B9 B10 S3 121.52(15) . . ?
B6 B10 H10 110.3(12) . . ?
B5 B10 H10 133.4(13) . . ?
B11 B10 H10 84.0(12) . . ?
B9 B10 H10 50.9(12) . . ?
S3 B10 H10 103.8(13) . . ?
C7 B11 B5 105.20(17) . . ?
C7 B11 B4 61.43(13) . . ?
B5 B11 B4 59.17(13) . . ?
C7 B11 B10 103.80(16) . . ?
B5 B11 B10 59.61(13) . . ?
B4 B11 B10 107.77(17) . . ?
C7 B11 H11 121.0 . . ?
B5 B11 H11 125.4 . . ?
B4 B11 H11 119.0 . . ?
B10 B11 H11 126.0 . . ?

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
B3 B1 B2 C8 -41.21(15) . . . . ?
B4 B1 B2 C8 -5.1(2) . . . . ?
B5 B1 B2 C8 57.4(2) . . . . ?
B6 B1 B2 C8 95.39(17) . . . . ?
B4 B1 B2 B3 36.07(16) . . . . ?
B5 B1 B2 B3 98.64(19) . . . . ?
B6 B1 B2 B3 136.60(18) . . . . ?
B3 B1 B2 B6 -136.60(18) . . . . ?
B4 B1 B2 B6 -100.53(19) . . . . ?
B5 B1 B2 B6 -37.96(16) . . . . ?
B3 B1 B2 B9 -98.21(18) . . . . ?
B4 B1 B2 B9 -62.1(2) . . . . ?
B5 B1 B2 B9 0.4(2) . . . . ?
B6 B1 B2 B9 38.39(16) . . . . ?
B1 B2 B3 C8 -132.49(17) . . . . ?
B6 B2 B3 C8 -92.98(17) . . . . ?
B9 B2 B3 C8 -29.47(14) . . . . ?
C8 B2 B3 C7 34.67(14) . . . . ?
B1 B2 B3 C7 -97.83(17) . . . . ?
B6 B2 B3 C7 -58.31(19) . . . . ?
B9 B2 B3 C7 5.2(2) . . . . ?
C8 B2 B3 B1 132.49(17) . . . . ?
B6 B2 B3 B1 39.51(16) . . . . ?
B9 B2 B3 B1 103.02(18) . . . . ?
C8 B2 B3 B4 96.32(17) . . . . ?
B1 B2 B3 B4 -36.17(16) . . . . ?
B6 B2 B3 B4 3.3(2) . . . . ?
B9 B2 B3 B4 66.8(2) . . . . ?
B2 B1 B3 C8 40.88(15) . . . . ?
B4 B1 B3 C8 -98.98(17) . . . . ?
B5 B1 B3 C8 -61.6(2) . . . . ?
B6 B1 B3 C8 2.7(2) . . . . ?
B2 B1 B3 C7 97.64(16) . . . . ?
B4 B1 B3 C7 -42.23(15) . . . . ?
B5 B1 B3 C7 -4.9(2) . . . . ?
B6 B1 B3 C7 59.5(2) . . . . ?
B4 B1 B3 B2 -139.87(17) . . . . ?
B5 B1 B3 B2 -102.52(18) . . . . ?
B6 B1 B3 B2 -38.14(16) . . . . ?
B2 B1 B3 B4 139.87(17) . . . . ?
B5 B1 B3 B4 37.35(16) . . . . ?
B6 B1 B3 B4 101.72(18) . . . . ?
C8 B3 B4 C7 -32.24(14) . . . . ?
B2 B3 B4 C7 -94.38(17) . . . . ?
B1 B3 B4 C7 -130.44(17) . . . . ?
C8 B3 B4 B5 59.6(2) . . . . ?
C7 B3 B4 B5 91.84(17) . . . . ?
B2 B3 B4 B5 -2.5(2) . . . . ?
B1 B3 B4 B5 -38.60(16) . . . . ?
C8 B3 B4 B1 98.20(17) . . . . ?
C7 B3 B4 B1 130.44(17) . . . . ?
B2 B3 B4 B1 36.07(16) . . . . ?
C8 B3 B4 B11 -3.7(2) . . . . ?
C7 B3 B4 B11 28.59(15) . . . . ?
B2 B3 B4 B11 -65.8(2) . . . . ?
B1 B3 B4 B11 -101.85(19) . . . . ?
B2 B1 B4 C7 6.4(2) . . . . ?
B3 B1 B4 C7 42.23(15) . . . . ?
B5 B1 B4 C7 -95.06(17) . . . . ?
B6 B1 B4 C7 -56.7(2) . . . . ?
B2 B1 B4 B5 101.49(18) . . . . ?
B3 B1 B4 B5 137.29(17) . . . . ?
B6 B1 B4 B5 38.40(16) . . . . ?
B2 B1 B4 B3 -35.80(16) . . . . ?
B5 B1 B4 B3 -137.29(17) . . . . ?
B6 B1 B4 B3 -98.89(18) . . . . ?
B2 B1 B4 B11 62.9(2) . . . . ?
B3 B1 B4 B11 98.73(18) . . . . ?
B5 B1 B4 B11 -38.56(16) . . . . ?
B6 B1 B4 B11 -0.2(2) . . . . ?
C7 B4 B5 B11 -37.78(14) . . . . ?
B3 B4 B5 B11 -98.81(18) . . . . ?
B1 B4 B5 B11 -136.92(17) . . . . ?
C7 B4 B5 B10 -0.7(2) . . . . ?
B3 B4 B5 B10 -61.7(2) . . . . ?
B1 B4 B5 B10 -99.81(18) . . . . ?
B11 B4 B5 B10 37.12(16) . . . . ?
C7 B4 B5 B1 99.14(17) . . . . ?
B3 B4 B5 B1 38.12(16) . . . . ?
B11 B4 B5 B1 136.92(17) . . . . ?
C7 B4 B5 B6 61.80(19) . . . . ?
B3 B4 B5 B6 0.8(2) . . . . ?
B1 B4 B5 B6 -37.34(15) . . . . ?
B11 B4 B5 B6 99.58(17) . . . . ?
B2 B1 B5 B4 -100.56(18) . . . . ?
B3 B1 B5 B4 -37.86(16) . . . . ?
B6 B1 B5 B4 -137.73(17) . . . . ?
B2 B1 B5 B11 -61.8(2) . . . . ?
B3 B1 B5 B11 0.9(2) . . . . ?
B4 B1 B5 B11 38.77(16) . . . . ?
B6 B1 B5 B11 -98.96(17) . . . . ?
B2 B1 B5 B10 2.7(2) . . . . ?
B3 B1 B5 B10 65.4(2) . . . . ?
B4 B1 B5 B10 103.31(18) . . . . ?
B6 B1 B5 B10 -34.42(16) . . . . ?
B2 B1 B5 B6 37.16(16) . . . . ?
B3 B1 B5 B6 99.86(18) . . . . ?
B4 B1 B5 B6 137.73(17) . . . . ?
C8 B2 B6 B10 -1.8(2) . . . . ?
B3 B2 B6 B10 59.8(2) . . . . ?
B1 B2 B6 B10 99.10(19) . . . . ?
B9 B2 B6 B10 -38.36(16) . . . . ?
C8 B2 B6 B1 -100.93(17) . . . . ?
B3 B2 B6 B1 -39.28(16) . . . . ?
B9 B2 B6 B1 -137.47(18) . . . . ?
C8 B2 B6 B9 36.54(15) . . . . ?
B3 B2 B6 B9 98.19(18) . . . . ?
B1 B2 B6 B9 137.47(18) . . . . ?
C8 B2 B6 B5 -64.45(18) . . . . ?
B3 B2 B6 B5 -2.8(2) . . . . ?
B1 B2 B6 B5 36.47(15) . . . . ?
B9 B2 B6 B5 -100.99(17) . . . . ?
B3 B1 B6 B2 38.06(16) . . . . ?
B4 B1 B6 B2 101.22(18) . . . . ?
B5 B1 B6 B2 138.52(17) . . . . ?
B2 B1 B6 B10 -104.03(18) . . . . ?
B3 B1 B6 B10 -66.0(2) . . . . ?
B4 B1 B6 B10 -2.8(2) . . . . ?
B5 B1 B6 B10 34.49(16) . . . . ?
B2 B1 B6 B9 -38.55(16) . . . . ?
B3 B1 B6 B9 -0.5(2) . . . . ?
B4 B1 B6 B9 62.7(2) . . . . ?
B5 B1 B6 B9 99.97(18) . . . . ?
B2 B1 B6 B5 -138.52(17) . . . . ?
B3 B1 B6 B5 -100.46(18) . . . . ?
B4 B1 B6 B5 -37.29(15) . . . . ?
B4 B5 B6 B2 1.2(2) . . . . ?
B11 B5 B6 B2 65.00(19) . . . . ?
B10 B5 B6 B2 104.67(18) . . . . ?
B1 B5 B6 B2 -36.44(15) . . . . ?
B4 B5 B6 B10 -103.43(18) . . . . ?
B11 B5 B6 B10 -39.66(15) . . . . ?
B1 B5 B6 B10 -141.11(18) . . . . ?
B4 B5 B6 B1 37.68(16) . . . . ?
B11 B5 B6 B1 101.45(18) . . . . ?
B10 B5 B6 B1 141.11(18) . . . . ?
B4 B5 B6 B9 -63.2(2) . . . . ?
B11 B5 B6 B9 0.5(2) . . . . ?
B10 B5 B6 B9 40.21(15) . . . . ?
B1 B5 B6 B9 -100.90(18) . . . . ?
B5 B4 C7 C8 -68.0(2) . . . . ?
B3 B4 C7 C8 36.88(16) . . . . ?
B1 B4 C7 C8 -5.6(2) . . . . ?
B11 B4 C7 C8 -108.76(18) . . . . ?
B5 B4 C7 B11 40.76(16) . . . . ?
B3 B4 C7 B11 145.64(18) . . . . ?
B1 B4 C7 B11 103.14(18) . . . . ?
B5 B4 C7 B3 -104.88(18) . . . . ?
B1 B4 C7 B3 -42.51(15) . . . . ?
B11 B4 C7 B3 -145.64(18) . . . . ?
B5 B4 C7 S1 152.80(15) . . . . ?
B3 B4 C7 S1 -102.32(17) . . . . ?
B1 B4 C7 S1 -144.82(15) . . . . ?
B11 B4 C7 S1 112.04(17) . . . . ?
B2 B3 C7 C8 -36.68(15) . . . . ?
B1 B3 C7 C8 -98.30(17) . . . . ?
B4 B3 C7 C8 -140.96(17) . . . . ?
C8 B3 C7 B11 106.46(19) . . . . ?
B2 B3 C7 B11 69.8(2) . . . . ?
B1 B3 C7 B11 8.2(2) . . . . ?
B4 B3 C7 B11 -34.49(18) . . . . ?
C8 B3 C7 B4 140.96(17) . . . . ?
B2 B3 C7 B4 104.28(18) . . . . ?
B1 B3 C7 B4 42.66(16) . . . . ?
C8 B3 C7 S1 -109.70(16) . . . . ?
B2 B3 C7 S1 -146.38(14) . . . . ?
B1 B3 C7 S1 152.00(14) . . . . ?
B4 B3 C7 S1 109.34(16) . . . . ?
C1 S1 C7 C8 87.44(16) . . . . ?
C1 S1 C7 B11 -61.23(18) . . . . ?
C1 S1 C7 B4 -135.39(16) . . . . ?
C1 S1 C7 B3 156.38(15) . . . . ?
B11 C7 C8 B9 2.9(2) . . . . ?
B4 C7 C8 B9 73.8(2) . . . . ?
B3 C7 C8 B9 110.43(19) . . . . ?
S1 C7 C8 B9 -147.10(15) . . . . ?
B11 C7 C8 B2 -68.3(2) . . . . ?
B4 C7 C8 B2 2.6(2) . . . . ?
B3 C7 C8 B2 39.27(16) . . . . ?
S1 C7 C8 B2 141.74(15) . . . . ?
B11 C7 C8 B3 -107.52(19) . . . . ?
B4 C7 C8 B3 -36.65(16) . . . . ?
S1 C7 C8 B3 102.47(16) . . . . ?
B11 C7 C8 S2 148.91(15) . . . . ?
B4 C7 C8 S2 -140.21(15) . . . . ?
B3 C7 C8 S2 -103.56(16) . . . . ?
S1 C7 C8 S2 -1.1(2) . . . . ?
B3 B2 C8 C7 -40.15(16) . . . . ?
B1 B2 C8 C7 1.7(2) . . . . ?
B6 B2 C8 C7 64.8(2) . . . . ?
B9 B2 C8 C7 104.29(18) . . . . ?
B3 B2 C8 B9 -144.44(17) . . . . ?
B1 B2 C8 B9 -102.64(17) . . . . ?
B6 B2 C8 B9 -39.51(16) . . . . ?
B1 B2 C8 B3 41.80(16) . . . . ?
B6 B2 C8 B3 104.93(18) . . . . ?
B9 B2 C8 B3 144.44(17) . . . . ?
B3 B2 C8 S2 99.77(17) . . . . ?
B1 B2 C8 S2 141.57(15) . . . . ?
B6 B2 C8 S2 -155.30(15) . . . . ?
B9 B2 C8 S2 -115.79(18) . . . . ?
B2 B3 C8 C7 137.45(17) . . . . ?
B1 B3 C8 C7 96.32(17) . . . . ?
B4 B3 C8 C7 34.05(15) . . . . ?
C7 B3 C8 B9 -100.93(19) . . . . ?
B2 B3 C8 B9 36.52(18) . . . . ?
B1 B3 C8 B9 -4.6(2) . . . . ?
B4 B3 C8 B9 -66.9(2) . . . . ?
C7 B3 C8 B2 -137.45(17) . . . . ?
B1 B3 C8 B2 -41.13(15) . . . . ?
B4 B3 C8 B2 -103.40(18) . . . . ?
C7 B3 C8 S2 107.60(15) . . . . ?
B2 B3 C8 S2 -114.96(16) . . . . ?
B1 B3 C8 S2 -156.09(14) . . . . ?
B4 B3 C8 S2 141.64(15) . . . . ?
C2 S2 C8 C7 -149.58(16) . . . . ?
C2 S2 C8 B9 -8.4(2) . . . . ?
C2 S2 C8 B2 72.02(18) . . . . ?
C2 S2 C8 B3 140.86(16) . . . . ?
C7 C8 B9 B6 -65.2(2) . . . . ?
B2 C8 B9 B6 39.04(15) . . . . ?
B3 C8 B9 B6 4.3(2) . . . . ?
S2 C8 B9 B6 152.27(15) . . . . ?
C7 C8 B9 B2 -104.24(18) . . . . ?
B3 C8 B9 B2 -34.78(17) . . . . ?
S2 C8 B9 B2 113.23(18) . . . . ?
C7 C8 B9 B10 -4.7(2) . . . . ?
B2 C8 B9 B10 99.54(17) . . . . ?
B3 C8 B9 B10 64.8(2) . . . . ?
S2 C8 B9 B10 -147.23(15) . . . . ?
B2 B6 B9 C8 -39.69(16) . . . . ?
B10 B6 B9 C8 99.22(17) . . . . ?
B1 B6 B9 C8 -2.1(2) . . . . ?
B5 B6 B9 C8 60.35(19) . . . . ?
B10 B6 B9 B2 138.91(18) . . . . ?
B1 B6 B9 B2 37.59(16) . . . . ?
B5 B6 B9 B2 100.04(18) . . . . ?
B2 B6 B9 B10 -138.91(18) . . . . ?
B1 B6 B9 B10 -101.33(18) . . . . ?
B5 B6 B9 B10 -38.87(15) . . . . ?
B3 B2 B9 C8 31.46(15) . . . . ?
B1 B2 B9 C8 95.43(18) . . . . ?
B6 B2 B9 C8 134.23(18) . . . . ?
C8 B2 B9 B6 -134.23(18) . . . . ?
B3 B2 B9 B6 -102.77(19) . . . . ?
B1 B2 B9 B6 -38.80(17) . . . . ?
C8 B2 B9 B10 -98.72(17) . . . . ?
B3 B2 B9 B10 -67.26(19) . . . . ?
B1 B2 B9 B10 -3.3(2) . . . . ?
B6 B2 B9 B10 35.51(15) . . . . ?
B2 B6 B10 B5 -97.61(19) . . . . ?
B1 B6 B10 B5 -34.56(16) . . . . ?
B9 B6 B10 B5 -135.71(17) . . . . ?
B2 B6 B10 B11 -58.4(2) . . . . ?
B1 B6 B10 B11 4.6(2) . . . . ?
B9 B6 B10 B11 -96.51(17) . . . . ?
B5 B6 B10 B11 39.19(15) . . . . ?
B2 B6 B10 B9 38.10(16) . . . . ?
B1 B6 B10 B9 101.15(18) . . . . ?
B5 B6 B10 B9 135.71(17) . . . . ?
B2 B6 B10 S3 150.34(15) . . . . ?
B1 B6 B10 S3 -146.61(15) . . . . ?
B9 B6 B10 S3 112.24(17) . . . . ?
B5 B6 B10 S3 -112.05(17) . . . . ?
B4 B5 B10 B6 98.64(18) . . . . ?
B11 B5 B10 B6 135.62(17) . . . . ?
B1 B5 B10 B6 34.63(16) . . . . ?
B4 B5 B10 B11 -36.98(16) . . . . ?
B1 B5 B10 B11 -100.98(18) . . . . ?
B6 B5 B10 B11 -135.62(17) . . . . ?
B4 B5 B10 B9 59.2(2) . . . . ?
B11 B5 B10 B9 96.20(17) . . . . ?
B1 B5 B10 B9 -4.8(2) . . . . ?
B6 B5 B10 B9 -39.42(15) . . . . ?
B4 B5 B10 S3 -154.26(16) . . . . ?
B11 B5 B10 S3 -117.28(18) . . . . ?
B1 B5 B10 S3 141.74(16) . . . . ?
B6 B5 B10 S3 107.11(18) . . . . ?
C8 B9 B10 B6 -97.72(18) . . . . ?
B2 B9 B10 B6 -35.54(15) . . . . ?
C8 B9 B10 B5 -57.2(2) . . . . ?
B6 B9 B10 B5 40.49(16) . . . . ?
B2 B9 B10 B5 5.0(2) . . . . ?
C8 B9 B10 B11 4.7(2) . . . . ?
B6 B9 B10 B11 102.46(18) . . . . ?
B2 B9 B10 B11 66.92(19) . . . . ?
C8 B9 B10 S3 156.58(15) . . . . ?
B6 B9 B10 S3 -105.71(19) . . . . ?
B2 B9 B10 S3 -141.25(16) . . . . ?
C4 S3 B10 B6 142.01(16) . . . . ?
C3 S3 B10 B6 35.76(19) . . . . ?
C4 S3 B10 B5 69.73(19) . . . . ?
C3 S3 B10 B5 -36.5(2) . . . . ?
C4 S3 B10 B11 -3.1(2) . . . . ?
C3 S3 B10 B11 -109.33(19) . . . . ?
C4 S3 B10 B9 -148.22(17) . . . . ?
C3 S3 B10 B9 105.53(18) . . . . ?
C8 C7 B11 B5 62.2(2) . . . . ?
B4 C7 B11 B5 -41.18(16) . . . . ?
B3 C7 B11 B5 -7.6(2) . . . . ?
S1 C7 B11 B5 -148.69(15) . . . . ?
C8 C7 B11 B4 103.39(19) . . . . ?
B3 C7 B11 B4 33.54(17) . . . . ?
S1 C7 B11 B4 -107.51(17) . . . . ?
C8 C7 B11 B10 0.4(2) . . . . ?
B4 C7 B11 B10 -102.95(17) . . . . ?
B3 C7 B11 B10 -69.4(2) . . . . ?
S1 C7 B11 B10 149.54(15) . . . . ?
B4 B5 B11 C7 42.33(16) . . . . ?
B10 B5 B11 C7 -97.31(17) . . . . ?
B1 B5 B11 C7 3.8(2) . . . . ?
B6 B5 B11 C7 -58.7(2) . . . . ?
B10 B5 B11 B4 -139.64(17) . . . . ?
B1 B5 B11 B4 -38.51(16) . . . . ?
B6 B5 B11 B4 -100.99(18) . . . . ?
B4 B5 B11 B10 139.64(17) . . . . ?
B1 B5 B11 B10 101.13(18) . . . . ?
B6 B5 B11 B10 38.65(15) . . . . ?
B5 B4 B11 C7 -132.27(18) . . . . ?
B3 B4 B11 C7 -30.39(16) . . . . ?
B1 B4 B11 C7 -93.35(18) . . . . ?
C7 B4 B11 B5 132.27(18) . . . . ?
B3 B4 B11 B5 101.88(19) . . . . ?
B1 B4 B11 B5 38.92(16) . . . . ?
C7 B4 B11 B10 96.35(17) . . . . ?
B5 B4 B11 B10 -35.92(16) . . . . ?
B3 B4 B11 B10 66.0(2) . . . . ?
B1 B4 B11 B10 3.0(2) . . . . ?
B6 B10 B11 C7 59.3(2) . . . . ?
B5 B10 B11 C7 99.72(18) . . . . ?
B9 B10 B11 C7 -3.1(2) . . . . ?
S3 B10 B11 C7 -152.94(16) . . . . ?
B6 B10 B11 B5 -40.47(16) . . . . ?
B9 B10 B11 B5 -102.84(17) . . . . ?
S3 B10 B11 B5 107.3(2) . . . . ?
B6 B10 B11 B4 -4.7(2) . . . . ?
B5 B10 B11 B4 35.73(15) . . . . ?
B9 B10 B11 B4 -67.11(19) . . . . ?
S3 B10 B11 B4 143.07(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.059

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp4
_database_code_depnum_ccdc_archive 'CCDC 1043369'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H21 B9 O4 S3 W'
_chemical_formula_sum            'C10 H21 B9 O4 S3 W'
_chemical_formula_weight         582.59

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'
W W -0.8490 6.8722 '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 n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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'

_cell_length_a                   27.9281(12)
_cell_length_b                   9.3091(4)
_cell_length_c                   8.0289(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2087.40(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.18

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    5.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_process_details   'SADABS-2008/1 (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       'φ and ω 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            29588
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         28.00
_reflns_number_total             5063
_reflns_number_gt                4695
_reflns_threshold_expression     I>2σ(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) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0070P)²] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_number_reflns         5063
_refine_ls_number_parameters     252
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0367
_refine_ls_wR_factor_gt          0.0357
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_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
W1 W 0.174844(3) 1.182404(10) 0.52639(3) 0.01400(3) Uani 1 1 d . . .
S1 S 0.15066(3) 1.08027(8) 0.24451(9) 0.01451(15) Uani 1 1 d . . .
S2 S 0.14489(3) 0.93882(8) 0.62319(9) 0.01565(15) Uani 1 1 d . . .
S3 S 0.10930(4) 0.45919(10) 0.13761(14) 0.0228(2) Uani 1 1 d . . .
O1 O 0.20309(9) 1.2746(3) 0.8877(3) 0.0280(6) Uani 1 1 d . . .
O2 O 0.20895(8) 1.4804(2) 0.3899(3) 0.0232(5) Uani 1 1 d . . .
O3 O 0.28503(8) 1.1027(3) 0.5005(4) 0.0316(7) Uani 1 1 d . . .
O4 O 0.07440(8) 1.3350(2) 0.5842(3) 0.0220(5) Uani 1 1 d . . .
C1 C 0.19259(12) 1.2417(3) 0.7531(5) 0.0199(7) Uani 1 1 d . . .
C2 C 0.19605(11) 1.3699(3) 0.4395(4) 0.0168(6) Uani 1 1 d . . .
C3 C 0.24454(11) 1.1218(3) 0.5054(5) 0.0194(8) Uani 1 1 d . . .
C4 C 0.10950(11) 1.2726(3) 0.5609(4) 0.0161(7) Uani 1 1 d . . .
C5 C 0.20307(12) 0.9977(4) 0.1537(4) 0.0221(7) Uani 1 1 d . . .
H5A H 0.1944 0.9519 0.0480 0.033 Uiso 1 1 calc R . .
H5B H 0.2158 0.9251 0.2302 0.033 Uiso 1 1 calc R . .
H5C H 0.2275 1.0712 0.1335 0.033 Uiso 1 1 calc R . .
C6 C 0.19636(13) 0.8194(4) 0.6301(5) 0.0243(7) Uani 1 1 d . . .
H6A H 0.1864 0.7253 0.6727 0.036 Uiso 1 1 calc R . .
H6B H 0.2209 0.8601 0.7036 0.036 Uiso 1 1 calc R . .
H6C H 0.2095 0.8083 0.5177 0.036 Uiso 1 1 calc R . .
C9 C 0.10786(16) 0.4969(5) -0.0827(6) 0.0315(11) Uani 1 1 d . . .
H9A H 0.1110 0.4070 -0.1451 0.047 Uiso 1 1 calc R . .
H9B H 0.1344 0.5611 -0.1115 0.047 Uiso 1 1 calc R . .
H9C H 0.0774 0.5432 -0.1111 0.047 Uiso 1 1 calc R . .
C10 C 0.05487(14) 0.3575(4) 0.1592(5) 0.0295(8) Uani 1 1 d . . .
H10A H 0.0560 0.2738 0.0853 0.044 Uiso 1 1 calc R . .
H10B H 0.0275 0.4181 0.1293 0.044 Uiso 1 1 calc R . .
H10C H 0.0515 0.3253 0.2748 0.044 Uiso 1 1 calc R . .
B1 B 0.01982(14) 0.8361(4) 0.3229(5) 0.0196(8) Uani 1 1 d . . .
H1 H -0.0176 0.8469 0.3229 0.024 Uiso 1 1 d R . .
B2 B 0.05695(12) 0.9268(4) 0.1803(5) 0.0166(7) Uani 1 1 d . . .
H2 H 0.0483 1.0064 0.0926 0.020 Uiso 1 1 d R . .
B3 B 0.06232(12) 0.9634(4) 0.3957(5) 0.0164(7) Uani 1 1 d . . .
H3 H 0.0559 1.0628 0.4533 0.020 Uiso 1 1 d R . .
B4 B 0.05301(12) 0.8011(3) 0.5068(7) 0.0191(9) Uani 1 1 d . . .
H4 H 0.0407 0.8043 0.6302 0.023 Uiso 1 1 d R . .
B5 B 0.04559(13) 0.6604(4) 0.3604(5) 0.0182(7) Uani 1 1 d . . .
H5 H 0.0240 0.5693 0.3782 0.022 Uiso 1 1 d R . .
B6 B 0.04744(13) 0.7441(4) 0.1536(5) 0.0164(7) Uani 1 1 d . . .
H6 H 0.0312 0.6933 0.0512 0.020 Uiso 1 1 d R . .
C7 C 0.11292(10) 0.9251(3) 0.2776(4) 0.0135(6) Uani 1 1 d . . .
C8 C 0.11032(11) 0.8590(3) 0.4584(4) 0.0138(6) Uani 1 1 d . . .
B9 B 0.10311(13) 0.6860(4) 0.4550(5) 0.0174(7) Uani 1 1 d . . .
H9 H 0.1162 0.6218 0.5524 0.021 Uiso 1 1 d R . .
B10 B 0.09638(13) 0.6432(4) 0.2330(5) 0.0154(7) Uani 1 1 d . . .
B11 B 0.10627(13) 0.8124(4) 0.1263(5) 0.0164(7) Uani 1 1 d . . .
H11 H 0.1231 0.8251 0.0104 0.020 Uiso 1 1 d R . .
H12 H 0.1292(13) 0.674(3) 0.286(5) 0.022(10) Uiso 1 1 d . . .


_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
W1 C1 1.965(4) . ?
W1 C2 1.971(3) . ?
W1 C4 2.028(3) . ?
W1 C3 2.034(3) . ?
W1 S2 2.5389(8) . ?
W1 S1 2.5460(8) . ?
S1 C7 1.807(3) . ?
S1 C5 1.807(3) . ?
S2 C8 1.798(3) . ?
S2 C6 1.818(3) . ?
S3 C10 1.799(4) . ?
S3 C9 1.804(4) . ?
S3 B10 1.911(4) . ?
O1 C1 1.161(4) . ?
O2 C2 1.160(4) . ?
O3 C3 1.145(4) . ?
O4 C4 1.155(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B1 B2 1.761(5) . ?
B1 B4 1.773(7) . ?
B1 B3 1.776(5) . ?
B1 B6 1.783(5) . ?
B1 B5 1.812(5) . ?
B1 H1 1.0499 . ?
B2 B6 1.735(5) . ?
B2 C7 1.747(5) . ?
B2 B3 1.769(5) . ?
B2 B11 1.794(5) . ?
B2 H2 1.0500 . ?
B3 C8 1.730(4) . ?
B3 C7 1.739(4) . ?
B3 B4 1.773(6) . ?
B3 H3 1.0500 . ?
B4 C8 1.733(5) . ?
B4 B5 1.772(5) . ?
B4 B9 1.811(5) . ?
B4 H4 1.0499 . ?
B5 B10 1.756(5) . ?
B5 B9 1.793(5) . ?
B5 B6 1.835(5) . ?
B5 H5 1.0500 . ?
B6 B10 1.777(5) . ?
B6 B11 1.775(5) . ?
B6 H6 1.0500 . ?
C7 C8 1.579(4) . ?
C7 B11 1.616(5) . ?
C8 B9 1.624(5) . ?
B9 B10 1.836(5) . ?
B9 H9 1.0500 . ?
B9 H12 1.55(4) . ?
B10 B11 1.814(5) . ?
B10 H12 1.05(4) . ?
B11 H11 1.0499 . ?

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 W1 C2 90.18(14) . . ?
C1 W1 C4 89.08(13) . . ?
C2 W1 C4 87.25(12) . . ?
C1 W1 C3 85.03(15) . . ?
C2 W1 C3 85.91(12) . . ?
C4 W1 C3 170.96(12) . . ?
C1 W1 S2 92.90(10) . . ?
C2 W1 S2 176.77(9) . . ?
C4 W1 S2 91.80(8) . . ?
C3 W1 S2 95.34(9) . . ?
C1 W1 S1 174.24(10) . . ?
C2 W1 S1 95.51(10) . . ?
C4 W1 S1 92.14(8) . . ?
C3 W1 S1 94.39(12) . . ?
S2 W1 S1 81.44(2) . . ?
C7 S1 C5 101.04(15) . . ?
C7 S1 W1 108.82(10) . . ?
C5 S1 W1 107.63(12) . . ?
C8 S2 C6 101.20(15) . . ?
C8 S2 W1 108.69(10) . . ?
C6 S2 W1 107.16(12) . . ?
C10 S3 C9 100.3(2) . . ?
C10 S3 B10 105.87(17) . . ?
C9 S3 B10 102.38(19) . . ?
O1 C1 W1 179.0(3) . . ?
O2 C2 W1 179.2(3) . . ?
O3 C3 W1 172.3(3) . . ?
O4 C4 W1 173.9(3) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B2 B1 B4 108.8(3) . . ?
B2 B1 B3 60.0(2) . . ?
B4 B1 B3 60.0(2) . . ?
B2 B1 B6 58.6(2) . . ?
B4 B1 B6 108.7(3) . . ?
B3 B1 B6 106.4(3) . . ?
B2 B1 B5 107.9(3) . . ?
B4 B1 B5 59.2(2) . . ?
B3 B1 B5 106.4(3) . . ?
B6 B1 B5 61.4(2) . . ?
B2 B1 H1 122.7 . . ?
B4 B1 H1 122.6 . . ?
B3 B1 H1 127.0 . . ?
B6 B1 H1 118.4 . . ?
B5 B1 H1 118.8 . . ?
B6 B2 C7 100.6(2) . . ?
B6 B2 B1 61.3(2) . . ?
C7 B2 B1 103.4(3) . . ?
B6 B2 B3 108.8(3) . . ?
C7 B2 B3 59.27(19) . . ?
B1 B2 B3 60.4(2) . . ?
B6 B2 B11 60.4(2) . . ?
C7 B2 B11 54.27(18) . . ?
B1 B2 B11 108.9(3) . . ?
B3 B2 B11 106.6(2) . . ?
B6 B2 H2 125.0 . . ?
C7 B2 H2 120.8 . . ?
B1 B2 H2 129.7 . . ?
B3 B2 H2 122.6 . . ?
B11 B2 H2 115.7 . . ?
C8 B3 C7 54.13(17) . . ?
C8 B3 B2 104.0(2) . . ?
C7 B3 B2 59.74(19) . . ?
C8 B3 B4 59.27(19) . . ?
C7 B3 B4 102.7(2) . . ?
B2 B3 B4 108.4(3) . . ?
C8 B3 B1 103.8(2) . . ?
C7 B3 B1 103.1(2) . . ?
B2 B3 B1 59.6(2) . . ?
B4 B3 B1 59.9(2) . . ?
C8 B3 H3 120.0 . . ?
C7 B3 H3 124.0 . . ?
B2 B3 H3 125.8 . . ?
B4 B3 H3 120.3 . . ?
B1 B3 H3 128.2 . . ?
C8 B4 B5 100.9(3) . . ?
C8 B4 B1 103.8(3) . . ?
B5 B4 B1 61.5(2) . . ?
C8 B4 B3 59.13(19) . . ?
B5 B4 B3 108.2(3) . . ?
B1 B4 B3 60.1(2) . . ?
C8 B4 B9 54.48(18) . . ?
B5 B4 B9 60.0(2) . . ?
B1 B4 B9 108.8(3) . . ?
B3 B4 B9 106.0(3) . . ?
C8 B4 H4 120.4 . . ?
B5 B4 H4 127.5 . . ?
B1 B4 H4 127.5 . . ?
B3 B4 H4 120.0 . . ?
B9 B4 H4 119.1 . . ?
B10 B5 B4 111.0(3) . . ?
B10 B5 B9 62.3(2) . . ?
B4 B5 B9 61.0(2) . . ?
B10 B5 B1 107.8(3) . . ?
B4 B5 B1 59.3(2) . . ?
B9 B5 B1 107.8(2) . . ?
B10 B5 B6 59.3(2) . . ?
B4 B5 B6 106.4(3) . . ?
B9 B5 B6 107.6(3) . . ?
B1 B5 B6 58.5(2) . . ?
B10 B5 H5 118.0 . . ?
B4 B5 H5 125.0 . . ?
B9 B5 H5 124.3 . . ?
B1 B5 H5 121.6 . . ?
B6 B5 H5 118.9 . . ?
B2 B6 B10 110.8(2) . . ?
B2 B6 B11 61.5(2) . . ?
B10 B6 B11 61.4(2) . . ?
B2 B6 B1 60.0(2) . . ?
B10 B6 B1 108.2(3) . . ?
B11 B6 B1 108.8(2) . . ?
B2 B6 B5 108.0(2) . . ?
B10 B6 B5 58.1(2) . . ?
B11 B6 B5 106.8(2) . . ?
B1 B6 B5 60.1(2) . . ?
B2 B6 H6 127.1 . . ?
B10 B6 H6 112.0 . . ?
B11 B6 H6 117.6 . . ?
B1 B6 H6 128.8 . . ?
B5 B6 H6 120.3 . . ?
C8 C7 B11 115.6(2) . . ?
C8 C7 B3 62.66(19) . . ?
B11 C7 B3 116.7(2) . . ?
C8 C7 B2 111.9(2) . . ?
B11 C7 B2 64.4(2) . . ?
B3 C7 B2 61.0(2) . . ?
C8 C7 S1 118.3(2) . . ?
B11 C7 S1 118.4(2) . . ?
B3 C7 S1 113.0(2) . . ?
B2 C7 S1 116.7(2) . . ?
C7 C8 B9 112.2(2) . . ?
C7 C8 B3 63.21(19) . . ?
B9 C8 B3 117.1(2) . . ?
C7 C8 B4 111.7(3) . . ?
B9 C8 B4 65.2(2) . . ?
B3 C8 B4 61.6(2) . . ?
C7 C8 S2 119.4(2) . . ?
B9 C8 S2 119.2(2) . . ?
B3 C8 S2 113.5(2) . . ?
B4 C8 S2 117.3(3) . . ?
C8 B9 B5 104.5(3) . . ?
C8 B9 B4 60.32(19) . . ?
B5 B9 B4 58.9(2) . . ?
C8 B9 B10 104.1(3) . . ?
B5 B9 B10 57.9(2) . . ?
B4 B9 B10 105.8(3) . . ?
C8 B9 H9 120.6 . . ?
B5 B9 H9 123.5 . . ?
B4 B9 H9 115.8 . . ?
B10 B9 H9 129.4 . . ?
C8 B9 H12 91.6(12) . . ?
B5 B9 H12 92.3(14) . . ?
B4 B9 H12 127.6(13) . . ?
B10 B9 H12 34.9(14) . . ?
H9 B9 H12 116.6 . . ?
B5 B10 B6 62.6(2) . . ?
B5 B10 B11 108.6(2) . . ?
B6 B10 B11 59.3(2) . . ?
B5 B10 B9 59.9(2) . . ?
B6 B10 B9 108.2(2) . . ?
B11 B10 B9 104.8(2) . . ?
B5 B10 S3 117.9(2) . . ?
B6 B10 S3 118.4(2) . . ?
B11 B10 S3 124.1(2) . . ?
B9 B10 S3 124.4(2) . . ?
B5 B10 H12 116(2) . . ?
B6 B10 H12 132.4(18) . . ?
B11 B10 H12 79.8(18) . . ?
B9 B10 H12 57(2) . . ?
S3 B10 H12 103.9(18) . . ?
C7 B11 B6 104.3(3) . . ?
C7 B11 B2 61.4(2) . . ?
B6 B11 B2 58.2(2) . . ?
C7 B11 B10 103.1(2) . . ?
B6 B11 B10 59.3(2) . . ?
B2 B11 B10 106.5(2) . . ?
C7 B11 H11 122.8 . . ?
B6 B11 H11 124.4 . . ?
B2 B11 H11 119.4 . . ?
B10 B11 H11 125.8 . . ?

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
C2 W1 S1 C7 -163.61(14) . . . . ?
C4 W1 S1 C7 -76.17(13) . . . . ?
C3 W1 S1 C7 110.08(14) . . . . ?
S2 W1 S1 C7 15.33(10) . . . . ?
C2 W1 S1 C5 87.68(15) . . . . ?
C4 W1 S1 C5 175.13(14) . . . . ?
C3 W1 S1 C5 1.38(15) . . . . ?
S2 W1 S1 C5 -93.37(12) . . . . ?
C1 W1 S2 C8 165.64(14) . . . . ?
C4 W1 S2 C8 76.47(13) . . . . ?
C3 W1 S2 C8 -109.09(16) . . . . ?
S1 W1 S2 C8 -15.43(11) . . . . ?
C1 W1 S2 C6 -85.76(16) . . . . ?
C4 W1 S2 C6 -174.93(15) . . . . ?
C3 W1 S2 C6 -0.48(17) . . . . ?
S1 W1 S2 C6 93.17(13) . . . . ?
B4 B1 B2 B6 100.9(3) . . . . ?
B3 B1 B2 B6 137.2(3) . . . . ?
B5 B1 B2 B6 38.2(2) . . . . ?
B4 B1 B2 C7 6.1(3) . . . . ?
B3 B1 B2 C7 42.3(2) . . . . ?
B6 B1 B2 C7 -94.8(3) . . . . ?
B5 B1 B2 C7 -56.7(3) . . . . ?
B4 B1 B2 B3 -36.2(2) . . . . ?
B6 B1 B2 B3 -137.2(3) . . . . ?
B5 B1 B2 B3 -99.0(3) . . . . ?
B4 B1 B2 B11 62.5(3) . . . . ?
B3 B1 B2 B11 98.8(3) . . . . ?
B6 B1 B2 B11 -38.4(2) . . . . ?
B5 B1 B2 B11 -0.2(3) . . . . ?
B6 B2 B3 C8 58.9(3) . . . . ?
C7 B2 B3 C8 -32.4(2) . . . . ?
B1 B2 B3 C8 98.0(3) . . . . ?
B11 B2 B3 C8 -4.7(3) . . . . ?
B6 B2 B3 C7 91.3(3) . . . . ?
B1 B2 B3 C7 130.4(2) . . . . ?
B11 B2 B3 C7 27.7(2) . . . . ?
B6 B2 B3 B4 -2.9(3) . . . . ?
C7 B2 B3 B4 -94.2(2) . . . . ?
B1 B2 B3 B4 36.2(2) . . . . ?
B11 B2 B3 B4 -66.6(3) . . . . ?
B6 B2 B3 B1 -39.0(2) . . . . ?
C7 B2 B3 B1 -130.4(2) . . . . ?
B11 B2 B3 B1 -102.7(3) . . . . ?
B2 B1 B3 C8 -98.3(3) . . . . ?
B4 B1 B3 C8 41.4(2) . . . . ?
B6 B1 B3 C8 -61.1(3) . . . . ?
B5 B1 B3 C8 3.2(3) . . . . ?
B2 B1 B3 C7 -42.5(2) . . . . ?
B4 B1 B3 C7 97.2(3) . . . . ?
B6 B1 B3 C7 -5.3(3) . . . . ?
B5 B1 B3 C7 59.0(3) . . . . ?
B4 B1 B3 B2 139.7(3) . . . . ?
B6 B1 B3 B2 37.2(2) . . . . ?
B5 B1 B3 B2 101.5(3) . . . . ?
B2 B1 B3 B4 -139.7(3) . . . . ?
B6 B1 B3 B4 -102.5(3) . . . . ?
B5 B1 B3 B4 -38.2(2) . . . . ?
B2 B1 B4 C8 -5.0(3) . . . . ?
B3 B1 B4 C8 -41.3(2) . . . . ?
B6 B1 B4 C8 57.2(3) . . . . ?
B5 B1 B4 C8 95.0(3) . . . . ?
B2 B1 B4 B5 -100.1(3) . . . . ?
B3 B1 B4 B5 -136.4(3) . . . . ?
B6 B1 B4 B5 -37.8(2) . . . . ?
B2 B1 B4 B3 36.3(2) . . . . ?
B6 B1 B4 B3 98.6(3) . . . . ?
B5 B1 B4 B3 136.4(3) . . . . ?
B2 B1 B4 B9 -61.8(3) . . . . ?
B3 B1 B4 B9 -98.1(3) . . . . ?
B6 B1 B4 B9 0.5(3) . . . . ?
B5 B1 B4 B9 38.3(2) . . . . ?
C7 B3 B4 C8 33.7(2) . . . . ?
B2 B3 B4 C8 95.7(3) . . . . ?
B1 B3 B4 C8 131.7(3) . . . . ?
C8 B3 B4 B5 -92.0(3) . . . . ?
C7 B3 B4 B5 -58.3(3) . . . . ?
B2 B3 B4 B5 3.7(3) . . . . ?
B1 B3 B4 B5 39.7(2) . . . . ?
C8 B3 B4 B1 -131.7(3) . . . . ?
C7 B3 B4 B1 -98.0(3) . . . . ?
B2 B3 B4 B1 -36.0(2) . . . . ?
C8 B3 B4 B9 -28.9(2) . . . . ?
C7 B3 B4 B9 4.8(3) . . . . ?
B2 B3 B4 B9 66.8(3) . . . . ?
B1 B3 B4 B9 102.8(3) . . . . ?
C8 B4 B5 B10 -1.1(4) . . . . ?
B1 B4 B5 B10 98.8(3) . . . . ?
B3 B4 B5 B10 59.8(3) . . . . ?
B9 B4 B5 B10 -38.5(3) . . . . ?
C8 B4 B5 B9 37.4(2) . . . . ?
B1 B4 B5 B9 137.4(3) . . . . ?
B3 B4 B5 B9 98.3(3) . . . . ?
C8 B4 B5 B1 -99.9(3) . . . . ?
B3 B4 B5 B1 -39.0(2) . . . . ?
B9 B4 B5 B1 -137.4(3) . . . . ?
C8 B4 B5 B6 -63.9(3) . . . . ?
B1 B4 B5 B6 36.0(2) . . . . ?
B3 B4 B5 B6 -3.0(3) . . . . ?
B9 B4 B5 B6 -101.3(3) . . . . ?
B2 B1 B5 B10 -2.7(3) . . . . ?
B4 B1 B5 B10 -104.3(3) . . . . ?
B3 B1 B5 B10 -65.8(3) . . . . ?
B6 B1 B5 B10 34.3(2) . . . . ?
B2 B1 B5 B4 101.6(3) . . . . ?
B3 B1 B5 B4 38.5(2) . . . . ?
B6 B1 B5 B4 138.6(3) . . . . ?
B2 B1 B5 B9 63.1(3) . . . . ?
B4 B1 B5 B9 -38.5(3) . . . . ?
B3 B1 B5 B9 0.0(3) . . . . ?
B6 B1 B5 B9 100.1(3) . . . . ?
B2 B1 B5 B6 -37.0(2) . . . . ?
B4 B1 B5 B6 -138.6(3) . . . . ?
B3 B1 B5 B6 -100.1(3) . . . . ?
C7 B2 B6 B10 0.0(3) . . . . ?
B1 B2 B6 B10 -99.6(3) . . . . ?
B3 B2 B6 B10 -61.0(3) . . . . ?
B11 B2 B6 B10 37.8(3) . . . . ?
C7 B2 B6 B11 -37.9(2) . . . . ?
B1 B2 B6 B11 -137.5(3) . . . . ?
B3 B2 B6 B11 -98.8(3) . . . . ?
C7 B2 B6 B1 99.6(3) . . . . ?
B3 B2 B6 B1 38.6(2) . . . . ?
B11 B2 B6 B1 137.5(3) . . . . ?
C7 B2 B6 B5 61.9(3) . . . . ?
B1 B2 B6 B5 -37.7(2) . . . . ?
B3 B2 B6 B5 1.0(3) . . . . ?
B11 B2 B6 B5 99.8(3) . . . . ?
B4 B1 B6 B2 -101.0(3) . . . . ?
B3 B1 B6 B2 -37.9(2) . . . . ?
B5 B1 B6 B2 -137.9(3) . . . . ?
B2 B1 B6 B10 104.0(3) . . . . ?
B4 B1 B6 B10 3.0(3) . . . . ?
B3 B1 B6 B10 66.2(3) . . . . ?
B5 B1 B6 B10 -33.9(2) . . . . ?
B2 B1 B6 B11 38.9(2) . . . . ?
B4 B1 B6 B11 -62.2(3) . . . . ?
B3 B1 B6 B11 1.0(3) . . . . ?
B5 B1 B6 B11 -99.0(3) . . . . ?
B2 B1 B6 B5 137.9(3) . . . . ?
B4 B1 B6 B5 36.9(2) . . . . ?
B3 B1 B6 B5 100.0(3) . . . . ?
B10 B5 B6 B2 -103.8(3) . . . . ?
B4 B5 B6 B2 1.3(3) . . . . ?
B9 B5 B6 B2 -62.9(3) . . . . ?
B1 B5 B6 B2 37.6(2) . . . . ?
B4 B5 B6 B10 105.1(3) . . . . ?
B9 B5 B6 B10 40.9(2) . . . . ?
B1 B5 B6 B10 141.4(3) . . . . ?
B10 B5 B6 B11 -39.1(2) . . . . ?
B4 B5 B6 B11 66.0(3) . . . . ?
B9 B5 B6 B11 1.9(3) . . . . ?
B1 B5 B6 B11 102.4(3) . . . . ?
B10 B5 B6 B1 -141.4(3) . . . . ?
B4 B5 B6 B1 -36.4(2) . . . . ?
B9 B5 B6 B1 -100.5(3) . . . . ?
B2 B3 C7 C8 -140.1(2) . . . . ?
B4 B3 C7 C8 -36.0(2) . . . . ?
B1 B3 C7 C8 -97.7(3) . . . . ?
C8 B3 C7 B11 106.6(3) . . . . ?
B2 B3 C7 B11 -33.6(3) . . . . ?
B4 B3 C7 B11 70.5(3) . . . . ?
B1 B3 C7 B11 8.8(3) . . . . ?
C8 B3 C7 B2 140.1(2) . . . . ?
B4 B3 C7 B2 104.1(3) . . . . ?
B1 B3 C7 B2 42.4(2) . . . . ?
C8 B3 C7 S1 -111.1(2) . . . . ?
B2 B3 C7 S1 108.8(2) . . . . ?
B4 B3 C7 S1 -147.1(2) . . . . ?
B1 B3 C7 S1 151.2(2) . . . . ?
B6 B2 C7 C8 -67.8(3) . . . . ?
B1 B2 C7 C8 -5.1(3) . . . . ?
B3 B2 C7 C8 37.9(2) . . . . ?
B11 B2 C7 C8 -108.9(3) . . . . ?
B6 B2 C7 B11 41.1(2) . . . . ?
B1 B2 C7 B11 103.8(3) . . . . ?
B3 B2 C7 B11 146.8(3) . . . . ?
B6 B2 C7 B3 -105.7(3) . . . . ?
B1 B2 C7 B3 -42.9(2) . . . . ?
B11 B2 C7 B3 -146.8(3) . . . . ?
B6 B2 C7 S1 151.5(2) . . . . ?
B1 B2 C7 S1 -145.7(2) . . . . ?
B3 B2 C7 S1 -102.8(2) . . . . ?
B11 B2 C7 S1 110.5(2) . . . . ?
C5 S1 C7 C8 100.1(2) . . . . ?
W1 S1 C7 C8 -13.0(2) . . . . ?
C5 S1 C7 B11 -48.0(3) . . . . ?
W1 S1 C7 B11 -161.1(2) . . . . ?
C5 S1 C7 B3 170.3(2) . . . . ?
W1 S1 C7 B3 57.2(2) . . . . ?
C5 S1 C7 B2 -121.8(2) . . . . ?
W1 S1 C7 B2 125.1(2) . . . . ?
B11 C7 C8 B9 2.0(4) . . . . ?
B3 C7 C8 B9 110.2(3) . . . . ?
B2 C7 C8 B9 73.1(3) . . . . ?
S1 C7 C8 B9 -147.0(2) . . . . ?
B11 C7 C8 B3 -108.3(3) . . . . ?
B2 C7 C8 B3 -37.2(2) . . . . ?
S1 C7 C8 B3 102.8(2) . . . . ?
B11 C7 C8 B4 -69.0(3) . . . . ?
B3 C7 C8 B4 39.2(2) . . . . ?
B2 C7 C8 B4 2.0(3) . . . . ?
S1 C7 C8 B4 142.0(2) . . . . ?
B11 C7 C8 S2 148.6(2) . . . . ?
B3 C7 C8 S2 -103.1(2) . . . . ?
B2 C7 C8 S2 -140.3(2) . . . . ?
S1 C7 C8 S2 -0.3(3) . . . . ?
B2 B3 C8 C7 34.8(2) . . . . ?
B4 B3 C8 C7 138.1(3) . . . . ?
B1 B3 C8 C7 96.4(2) . . . . ?
C7 B3 C8 B9 -102.5(3) . . . . ?
B2 B3 C8 B9 -67.7(3) . . . . ?
B4 B3 C8 B9 35.6(3) . . . . ?
B1 B3 C8 B9 -6.1(3) . . . . ?
C7 B3 C8 B4 -138.1(3) . . . . ?
B2 B3 C8 B4 -103.3(3) . . . . ?
B1 B3 C8 B4 -41.7(3) . . . . ?
C7 B3 C8 S2 112.4(2) . . . . ?
B2 B3 C8 S2 147.2(2) . . . . ?
B4 B3 C8 S2 -109.5(3) . . . . ?
B1 B3 C8 S2 -151.3(2) . . . . ?
B5 B4 C8 C7 64.9(3) . . . . ?
B1 B4 C8 C7 1.9(3) . . . . ?
B3 B4 C8 C7 -39.9(2) . . . . ?
B9 B4 C8 C7 105.3(3) . . . . ?
B5 B4 C8 B9 -40.3(2) . . . . ?
B1 B4 C8 B9 -103.4(3) . . . . ?
B3 B4 C8 B9 -145.2(3) . . . . ?
B5 B4 C8 B3 104.9(3) . . . . ?
B1 B4 C8 B3 41.8(2) . . . . ?
B9 B4 C8 B3 145.2(3) . . . . ?
B5 B4 C8 S2 -151.9(2) . . . . ?
B1 B4 C8 S2 145.1(2) . . . . ?
B3 B4 C8 S2 103.3(3) . . . . ?
B9 B4 C8 S2 -111.5(3) . . . . ?
C6 S2 C8 C7 -99.1(2) . . . . ?
W1 S2 C8 C7 13.5(2) . . . . ?
C6 S2 C8 B9 45.2(3) . . . . ?
W1 S2 C8 B9 157.8(2) . . . . ?
C6 S2 C8 B3 -170.4(2) . . . . ?
W1 S2 C8 B3 -57.8(2) . . . . ?
C6 S2 C8 B4 120.6(2) . . . . ?
W1 S2 C8 B4 -126.8(2) . . . . ?
C7 C8 B9 B5 -64.1(3) . . . . ?
B3 C8 B9 B5 6.1(3) . . . . ?
B4 C8 B9 B5 40.5(3) . . . . ?
S2 C8 B9 B5 149.2(2) . . . . ?
C7 C8 B9 B4 -104.6(3) . . . . ?
B3 C8 B9 B4 -34.3(3) . . . . ?
S2 C8 B9 B4 108.7(3) . . . . ?
C7 C8 B9 B10 -4.2(3) . . . . ?
B3 C8 B9 B10 66.0(3) . . . . ?
B4 C8 B9 B10 100.3(3) . . . . ?
S2 C8 B9 B10 -150.9(2) . . . . ?
B10 B5 B9 C8 97.8(3) . . . . ?
B4 B5 B9 C8 -41.2(3) . . . . ?
B1 B5 B9 C8 -3.5(3) . . . . ?
B6 B5 B9 C8 58.3(3) . . . . ?
B10 B5 B9 B4 138.9(3) . . . . ?
B1 B5 B9 B4 37.7(3) . . . . ?
B6 B5 B9 B4 99.4(3) . . . . ?
B4 B5 B9 B10 -138.9(3) . . . . ?
B1 B5 B9 B10 -101.2(3) . . . . ?
B6 B5 B9 B10 -39.5(2) . . . . ?
B5 B4 B9 C8 132.8(3) . . . . ?
B1 B4 B9 C8 93.9(3) . . . . ?
B3 B4 B9 C8 30.6(2) . . . . ?
C8 B4 B9 B5 -132.8(3) . . . . ?
B1 B4 B9 B5 -38.9(2) . . . . ?
B3 B4 B9 B5 -102.2(3) . . . . ?
C8 B4 B9 B10 -97.5(3) . . . . ?
B5 B4 B9 B10 35.3(2) . . . . ?
B1 B4 B9 B10 -3.6(3) . . . . ?
B3 B4 B9 B10 -66.9(3) . . . . ?
B4 B5 B10 B6 -97.1(3) . . . . ?
B9 B5 B10 B6 -135.1(2) . . . . ?
B1 B5 B10 B6 -34.0(2) . . . . ?
B4 B5 B10 B11 -58.6(3) . . . . ?
B9 B5 B10 B11 -96.6(3) . . . . ?
B1 B5 B10 B11 4.6(3) . . . . ?
B6 B5 B10 B11 38.5(2) . . . . ?
B4 B5 B10 B9 38.0(3) . . . . ?
B1 B5 B10 B9 101.2(3) . . . . ?
B6 B5 B10 B9 135.1(2) . . . . ?
B4 B5 B10 S3 153.5(3) . . . . ?
B9 B5 B10 S3 115.5(3) . . . . ?
B1 B5 B10 S3 -143.3(2) . . . . ?
B6 B5 B10 S3 -109.3(3) . . . . ?
B2 B6 B10 B5 98.8(3) . . . . ?
B11 B6 B10 B5 136.6(2) . . . . ?
B1 B6 B10 B5 34.7(2) . . . . ?
B2 B6 B10 B11 -37.9(3) . . . . ?
B1 B6 B10 B11 -101.9(3) . . . . ?
B5 B6 B10 B11 -136.6(2) . . . . ?
B2 B6 B10 B9 58.8(3) . . . . ?
B11 B6 B10 B9 96.7(3) . . . . ?
B1 B6 B10 B9 -5.3(3) . . . . ?
B5 B6 B10 B9 -39.9(2) . . . . ?
B2 B6 B10 S3 -152.7(2) . . . . ?
B11 B6 B10 S3 -114.8(3) . . . . ?
B1 B6 B10 S3 143.3(2) . . . . ?
B5 B6 B10 S3 108.6(3) . . . . ?
C8 B9 B10 B5 -98.4(3) . . . . ?
B4 B9 B10 B5 -35.8(2) . . . . ?
C8 B9 B10 B6 -57.2(3) . . . . ?
B5 B9 B10 B6 41.2(2) . . . . ?
B4 B9 B10 B6 5.5(3) . . . . ?
C8 B9 B10 B11 4.8(3) . . . . ?
B5 B9 B10 B11 103.2(3) . . . . ?
B4 B9 B10 B11 67.4(3) . . . . ?
C8 B9 B10 S3 156.6(2) . . . . ?
B5 B9 B10 S3 -104.9(3) . . . . ?
B4 B9 B10 S3 -140.7(2) . . . . ?
C10 S3 B10 B5 15.7(3) . . . . ?
C9 S3 B10 B5 120.2(3) . . . . ?
C10 S3 B10 B6 -56.5(3) . . . . ?
C9 S3 B10 B6 48.1(3) . . . . ?
C10 S3 B10 B11 -126.8(3) . . . . ?
C9 S3 B10 B11 -22.2(3) . . . . ?
C10 S3 B10 B9 86.6(3) . . . . ?
C9 S3 B10 B9 -168.8(3) . . . . ?
C8 C7 B11 B6 62.6(3) . . . . ?
B3 C7 B11 B6 -8.2(3) . . . . ?
B2 C7 B11 B6 -40.6(2) . . . . ?
S1 C7 B11 B6 -148.5(2) . . . . ?
C8 C7 B11 B2 103.2(3) . . . . ?
B3 C7 B11 B2 32.4(3) . . . . ?
S1 C7 B11 B2 -107.8(2) . . . . ?
C8 C7 B11 B10 1.4(3) . . . . ?
B3 C7 B11 B10 -69.4(3) . . . . ?
B2 C7 B11 B10 -101.9(3) . . . . ?
S1 C7 B11 B10 150.3(2) . . . . ?
B2 B6 B11 C7 42.3(2) . . . . ?
B10 B6 B11 C7 -96.9(3) . . . . ?
B1 B6 B11 C7 4.1(3) . . . . ?
B5 B6 B11 C7 -59.4(3) . . . . ?
B10 B6 B11 B2 -139.2(3) . . . . ?
B1 B6 B11 B2 -38.2(2) . . . . ?
B5 B6 B11 B2 -101.7(3) . . . . ?
B2 B6 B11 B10 139.2(3) . . . . ?
B1 B6 B11 B10 101.0(3) . . . . ?
B5 B6 B11 B10 37.6(2) . . . . ?
B6 B2 B11 C7 -132.0(3) . . . . ?
B1 B2 B11 C7 -93.2(3) . . . . ?
B3 B2 B11 C7 -29.4(2) . . . . ?
C7 B2 B11 B6 132.0(3) . . . . ?
B1 B2 B11 B6 38.8(2) . . . . ?
B3 B2 B11 B6 102.6(3) . . . . ?
B6 B2 B11 B10 -35.9(2) . . . . ?
C7 B2 B11 B10 96.1(3) . . . . ?
B1 B2 B11 B10 3.0(3) . . . . ?
B3 B2 B11 B10 66.7(3) . . . . ?
B5 B10 B11 C7 59.0(3) . . . . ?
B6 B10 B11 C7 99.0(3) . . . . ?
B9 B10 B11 C7 -3.7(3) . . . . ?
S3 B10 B11 C7 -155.6(2) . . . . ?
B5 B10 B11 B6 -40.0(2) . . . . ?
B9 B10 B11 B6 -102.7(3) . . . . ?
S3 B10 B11 B6 105.4(3) . . . . ?
B5 B10 B11 B2 -4.7(3) . . . . ?
B6 B10 B11 B2 35.4(2) . . . . ?
B9 B10 B11 B2 -67.3(3) . . . . ?
S3 B10 B11 B2 140.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp7
_database_code_depnum_ccdc_archive 'CCDC 1043370'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H19 B9 S2'
_chemical_formula_sum            'C5 H19 B9 S2'
_chemical_formula_weight         240.61

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   7.7780(6)
_cell_length_b                   10.1928(7)
_cell_length_c                   9.3394(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.9470(10)
_cell_angle_gamma                90.00
_cell_volume                     681.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    480
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             252
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       'φ and ω 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            7699
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.00
_reflns_number_total             3278
_reflns_number_gt                2805
_reflns_threshold_expression     I>2σ(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) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0367P)²+0.2704P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(16)
_refine_ls_number_reflns         3278
_refine_ls_number_parameters     157
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 -0.20927(6) 0.6630(2) -0.17550(5) 0.04014(15) Uani 1 1 d . . .
S2 S 0.21460(5) 0.66237(16) 0.52002(4) 0.02066(10) Uani 1 1 d . . .
C1 C 0.0337(9) 0.6427(13) -0.1412(8) 0.050(3) Uani 0.68 1 d P A 1
H1A H 0.0469 0.6335 -0.2408 0.074 Uiso 0.68 1 calc PR A 1
H1B H 0.0822 0.5639 -0.0782 0.074 Uiso 0.68 1 calc PR A 1
H1C H 0.1041 0.7195 -0.0858 0.074 Uiso 0.68 1 calc PR A 1
C1' C 0.021(2) 0.7053(18) -0.1395(19) 0.035(3) Uiso 0.32 1 d P A 2
H1'A H 0.0511 0.7888 -0.0831 0.053 Uiso 0.32 1 calc PR A 2
H1'B H 0.0359 0.7142 -0.2383 0.053 Uiso 0.32 1 calc PR A 2
H1'C H 0.1045 0.6366 -0.0767 0.053 Uiso 0.32 1 calc PR A 2
C2 C 0.3480(6) 0.5264(4) 0.4957(5) 0.0280(10) Uani 1 1 d . . .
H2A H 0.4643 0.5184 0.5880 0.042 Uiso 1 1 calc R . .
H2B H 0.3771 0.5413 0.4039 0.042 Uiso 1 1 calc R . .
H2C H 0.2752 0.4455 0.4819 0.042 Uiso 1 1 calc R . .
C3 C 0.3516(6) 0.7974(3) 0.4989(5) 0.0287(10) Uani 1 1 d . . .
H3A H 0.4757 0.7951 0.5833 0.043 Uiso 1 1 calc R . .
H3B H 0.2898 0.8802 0.5033 0.043 Uiso 1 1 calc R . .
H3C H 0.3640 0.7906 0.3987 0.043 Uiso 1 1 calc R . .
B1 B -0.3809(7) 0.5719(7) 0.1986(6) 0.0468(15) Uani 1 1 d . A .
H1 H -0.4944 0.5115 0.2112 0.056 Uiso 1 1 calc R . .
B2 B -0.3838(7) 0.7444(8) 0.1988(6) 0.0509(16) Uani 1 1 d . A .
H2 H -0.5007 0.8003 0.2121 0.061 Uiso 1 1 calc R . .
B3 B -0.4153(3) 0.6610(9) 0.0260(2) 0.0406(6) Uani 1 1 d . . .
H3 H -0.5514 0.6616 -0.0774 0.049 Uiso 1 1 calc R A .
B4 B -0.2653(7) 0.5303(6) 0.0850(6) 0.0393(14) Uani 1 1 d . A .
H4 H -0.3076 0.4374 0.0161 0.047 Uiso 1 1 calc R . .
B5 B -0.1427(7) 0.5211(6) 0.2796(6) 0.0345(12) Uani 1 1 d . . .
H5 H -0.0978 0.4277 0.3471 0.041 Uiso 1 1 calc R A .
B6 B -0.2177(3) 0.6609(11) 0.3544(2) 0.0469(6) Uani 1 1 d . A .
H6 H -0.2246 0.6620 0.4719 0.056 Uiso 1 1 calc R . .
C7 C -0.1998(2) 0.6635(7) 0.01857(18) 0.0299(4) Uani 1 1 d . A .
C8 C -0.2603(7) 0.7929(5) 0.0828(6) 0.0481(14) Uani 1 1 d . A .
H8 H -0.2675 0.8813 0.0230 0.058 Uiso 1 1 d R . .
B9 B -0.1463(8) 0.8026(6) 0.2757(7) 0.0402(14) Uani 1 1 d . . .
H9 H -0.1204 0.8869 0.3456 0.048 Uiso 1 1 d R A .
B10 B -0.0003(2) 0.6602(8) 0.33241(19) 0.0221(3) Uani 1 1 d . A .
B11 B -0.0379(3) 0.5719(3) 0.1548(3) 0.0265(5) Uani 1 1 d . A .
H11 H 0.0582 0.5058 0.1413 0.032 Uiso 1 1 d R . .
H10 H 0.048(4) 0.686(4) 0.225(3) 0.059(10) Uiso 1 1 d . . .


_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' 1.740(16) . ?
S1 C7 1.7852(16) . ?
S1 C1 1.801(6) . ?
S2 C2 1.798(4) . ?
S2 C3 1.798(4) . ?
S2 B10 1.8922(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B1 B4 1.690(8) . ?
B1 B2 1.759(5) . ?
B1 B6 1.764(9) . ?
B1 B3 1.777(7) . ?
B1 B5 1.783(8) . ?
B1 H1 1.1200 . ?
B2 B6 1.744(9) . ?
B2 B3 1.755(8) . ?
B2 C8 1.775(7) . ?
B2 B9 1.802(8) . ?
B2 H2 1.1200 . ?
B3 C7 1.704(2) . ?
B3 B4 1.714(10) . ?
B3 C8 1.746(9) . ?
B3 H3 1.1200 . ?
B4 C7 1.654(8) . ?
B4 B11 1.684(6) . ?
B4 B5 1.693(7) . ?
B4 H4 1.1200 . ?
B5 B11 1.741(6) . ?
B5 B10 1.747(9) . ?
B5 B6 1.782(11) . ?
B5 H5 1.1200 . ?
B6 B10 1.781(3) . ?
B6 B9 1.804(11) . ?
B6 H6 1.1200 . ?
C7 C8 1.594(8) . ?
C7 B11 1.681(5) . ?
C8 B9 1.672(7) . ?
C8 H8 1.0501 . ?
B9 B10 1.791(8) . ?
B9 H9 1.0500 . ?
B10 B11 1.808(5) . ?
B10 H10 1.23(3) . ?
B11 H11 1.0500 . ?
B11 H10 1.38(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
C1' S1 C7 99.8(5) . . ?
C1' S1 C1 21.0(5) . . ?
C7 S1 C1 101.2(2) . . ?
C2 S2 C3 100.40(8) . . ?
C2 S2 B10 102.6(2) . . ?
C3 S2 B10 104.8(2) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
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 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
B4 B1 B2 105.2(4) . . ?
B4 B1 B6 105.0(3) . . ?
B2 B1 B6 59.4(5) . . ?
B4 B1 B3 59.2(3) . . ?
B2 B1 B3 59.5(4) . . ?
B6 B1 B3 106.9(5) . . ?
B4 B1 B5 58.3(3) . . ?
B2 B1 B5 107.5(4) . . ?
B6 B1 B5 60.3(3) . . ?
B3 B1 B5 107.3(3) . . ?
B4 B1 H1 124.2 . . ?
B2 B1 H1 122.6 . . ?
B6 B1 H1 122.6 . . ?
B3 B1 H1 122.0 . . ?
B5 B1 H1 121.8 . . ?
B6 B2 B3 108.8(6) . . ?
B6 B2 B1 60.5(5) . . ?
B3 B2 B1 60.8(4) . . ?
B6 B2 C8 104.1(3) . . ?
B3 B2 C8 59.3(3) . . ?
B1 B2 C8 105.5(5) . . ?
B6 B2 B9 61.1(4) . . ?
B3 B2 B9 106.3(3) . . ?
B1 B2 B9 108.5(5) . . ?
C8 B2 B9 55.7(3) . . ?
B6 B2 H2 121.7 . . ?
B3 B2 H2 121.3 . . ?
B1 B2 H2 121.3 . . ?
C8 B2 H2 125.6 . . ?
B9 B2 H2 122.6 . . ?
C7 B3 B4 57.9(3) . . ?
C7 B3 C8 55.0(3) . . ?
B4 B3 C8 101.42(15) . . ?
C7 B3 B2 104.0(3) . . ?
B4 B3 B2 104.3(3) . . ?
C8 B3 B2 60.9(4) . . ?
C7 B3 B1 104.0(3) . . ?
B4 B3 B1 57.9(4) . . ?
C8 B3 B1 106.0(3) . . ?
B2 B3 B1 59.72(17) . . ?
C7 B3 H3 125.4 . . ?
B4 B3 H3 125.3 . . ?
C8 B3 H3 124.5 . . ?
B2 B3 H3 122.4 . . ?
B1 B3 H3 122.8 . . ?
C7 B4 B11 60.5(2) . . ?
C7 B4 B1 110.3(4) . . ?
B11 B4 B1 115.4(4) . . ?
C7 B4 B5 108.7(4) . . ?
B11 B4 B5 62.1(3) . . ?
B1 B4 B5 63.6(3) . . ?
C7 B4 B3 60.8(3) . . ?
B11 B4 B3 114.2(4) . . ?
B1 B4 B3 63.0(3) . . ?
B5 B4 B3 114.6(4) . . ?
C7 B4 H4 122.9 . . ?
B11 B4 H4 117.6 . . ?
B1 B4 H4 117.7 . . ?
B5 B4 H4 119.1 . . ?
B3 B4 H4 117.5 . . ?
B4 B5 B11 58.7(3) . . ?
B4 B5 B10 106.7(4) . . ?
B11 B5 B10 62.4(2) . . ?
B4 B5 B6 104.1(4) . . ?
B11 B5 B6 109.6(4) . . ?
B10 B5 B6 60.6(3) . . ?
B4 B5 B1 58.1(3) . . ?
B11 B5 B1 108.1(4) . . ?
B10 B5 B1 108.9(4) . . ?
B6 B5 B1 59.3(3) . . ?
B4 B5 H5 124.9 . . ?
B11 B5 H5 120.3 . . ?
B10 B5 H5 120.4 . . ?
B6 B5 H5 122.5 . . ?
B1 B5 H5 122.0 . . ?
B2 B6 B1 60.18(17) . . ?
B2 B6 B10 109.5(4) . . ?
B1 B6 B10 108.2(4) . . ?
B2 B6 B5 108.2(4) . . ?
B1 B6 B5 60.4(4) . . ?
B10 B6 B5 58.7(3) . . ?
B2 B6 B9 61.0(4) . . ?
B1 B6 B9 108.2(3) . . ?
B10 B6 B9 59.9(3) . . ?
B5 B6 B9 106.29(14) . . ?
B2 B6 H6 120.6 . . ?
B1 B6 H6 121.4 . . ?
B10 B6 H6 121.5 . . ?
B5 B6 H6 122.8 . . ?
B9 B6 H6 122.0 . . ?
C8 C7 B4 111.02(15) . . ?
C8 C7 B11 114.7(2) . . ?
B4 C7 B11 60.6(3) . . ?
C8 C7 B3 63.8(4) . . ?
B4 C7 B3 61.3(4) . . ?
B11 C7 B3 114.8(3) . . ?
C8 C7 S1 118.9(4) . . ?
B4 C7 S1 118.8(4) . . ?
B11 C7 S1 119.3(3) . . ?
B3 C7 S1 112.91(11) . . ?
C7 C8 B9 110.1(4) . . ?
C7 C8 B3 61.2(3) . . ?
B9 C8 B3 112.7(4) . . ?
C7 C8 B2 108.0(4) . . ?
B9 C8 B2 62.9(3) . . ?
B3 C8 B2 59.8(3) . . ?
C7 C8 H8 118.2 . . ?
B9 C8 H8 114.8 . . ?
B3 C8 H8 127.7 . . ?
B2 C8 H8 129.4 . . ?
C8 B9 B10 106.2(4) . . ?
C8 B9 B2 61.3(3) . . ?
B10 B9 B2 106.5(4) . . ?
C8 B9 B6 105.9(4) . . ?
B10 B9 B6 59.4(3) . . ?
B2 B9 B6 57.9(3) . . ?
C8 B9 H9 127.6 . . ?
B10 B9 H9 122.2 . . ?
B2 B9 H9 115.8 . . ?
B6 B9 H9 114.7 . . ?
B5 B10 B6 60.6(4) . . ?
B5 B10 B9 108.34(14) . . ?
B6 B10 B9 60.7(4) . . ?
B5 B10 B11 58.6(3) . . ?
B6 B10 B11 106.6(3) . . ?
B9 B10 B11 106.0(3) . . ?
B5 B10 S2 120.3(4) . . ?
B6 B10 S2 115.39(11) . . ?
B9 B10 S2 119.6(4) . . ?
B11 B10 S2 128.6(3) . . ?
B5 B10 H10 107.9(17) . . ?
B6 B10 H10 134.3(14) . . ?
B9 B10 H10 86.7(18) . . ?
B11 B10 H10 49.5(18) . . ?
S2 B10 H10 108.3(13) . . ?
C7 B11 B4 58.9(2) . . ?
C7 B11 B5 105.3(2) . . ?
B4 B11 B5 59.2(2) . . ?
C7 B11 B10 102.9(3) . . ?
B4 B11 B10 104.5(2) . . ?
B5 B11 B10 59.0(3) . . ?
C7 B11 H11 128.6 . . ?
B4 B11 H11 118.8 . . ?
B5 B11 H11 115.5 . . ?
B10 B11 H11 124.1 . . ?
C7 B11 H10 88.2(14) . . ?
B4 B11 H10 129.8(13) . . ?
B5 B11 H10 101.7(12) . . ?
B10 B11 H10 43.0(12) . . ?
H11 B11 H10 111.4 . . ?

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 B6 -98.7(3) . . . . ?
B3 B1 B2 B6 -137.86(15) . . . . ?
B5 B1 B2 B6 -37.7(3) . . . . ?
B4 B1 B2 B3 39.2(3) . . . . ?
B6 B1 B2 B3 137.86(15) . . . . ?
B5 B1 B2 B3 100.1(4) . . . . ?
B4 B1 B2 C8 -1.1(6) . . . . ?
B6 B1 B2 C8 97.6(3) . . . . ?
B3 B1 B2 C8 -40.2(3) . . . . ?
B5 B1 B2 C8 59.9(5) . . . . ?
B4 B1 B2 B9 -59.5(5) . . . . ?
B6 B1 B2 B9 39.2(4) . . . . ?
B3 B1 B2 B9 -98.7(4) . . . . ?
B5 B1 B2 B9 1.4(7) . . . . ?
B6 B2 B3 C7 -60.1(6) . . . . ?
B1 B2 B3 C7 -98.2(5) . . . . ?
C8 B2 B3 C7 35.4(4) . . . . ?
B9 B2 B3 C7 4.3(7) . . . . ?
B6 B2 B3 B4 -0.3(6) . . . . ?
B1 B2 B3 B4 -38.3(4) . . . . ?
C8 B2 B3 B4 95.3(3) . . . . ?
B9 B2 B3 B4 64.2(6) . . . . ?
B6 B2 B3 C8 -95.5(5) . . . . ?
B1 B2 B3 C8 -133.6(4) . . . . ?
B9 B2 B3 C8 -31.1(4) . . . . ?
B6 B2 B3 B1 38.1(4) . . . . ?
C8 B2 B3 B1 133.6(4) . . . . ?
B9 B2 B3 B1 102.5(5) . . . . ?
B4 B1 B3 C7 -36.5(4) . . . . ?
B2 B1 B3 C7 98.3(5) . . . . ?
B6 B1 B3 C7 61.2(6) . . . . ?
B5 B1 B3 C7 -2.3(6) . . . . ?
B2 B1 B3 B4 134.8(4) . . . . ?
B6 B1 B3 B4 97.7(4) . . . . ?
B5 B1 B3 B4 34.3(4) . . . . ?
B4 B1 B3 C8 -93.6(3) . . . . ?
B2 B1 B3 C8 41.2(4) . . . . ?
B6 B1 B3 C8 4.1(6) . . . . ?
B5 B1 B3 C8 -59.4(6) . . . . ?
B4 B1 B3 B2 -134.8(4) . . . . ?
B6 B1 B3 B2 -37.1(3) . . . . ?
B5 B1 B3 B2 -100.5(5) . . . . ?
B2 B1 B4 C7 0.1(5) . . . . ?
B6 B1 B4 C7 -61.7(6) . . . . ?
B3 B1 B4 C7 39.4(3) . . . . ?
B5 B1 B4 C7 -101.5(4) . . . . ?
B2 B1 B4 B11 66.1(6) . . . . ?
B6 B1 B4 B11 4.4(7) . . . . ?
B3 B1 B4 B11 105.4(5) . . . . ?
B5 B1 B4 B11 -35.4(4) . . . . ?
B2 B1 B4 B5 101.5(5) . . . . ?
B6 B1 B4 B5 39.8(5) . . . . ?
B3 B1 B4 B5 140.8(4) . . . . ?
B2 B1 B4 B3 -39.3(4) . . . . ?
B6 B1 B4 B3 -101.0(6) . . . . ?
B5 B1 B4 B3 -140.8(4) . . . . ?
C8 B3 B4 C7 -35.17(18) . . . . ?
B2 B3 B4 C7 -97.8(4) . . . . ?
B1 B3 B4 C7 -137.0(4) . . . . ?
C7 B3 B4 B11 29.6(2) . . . . ?
C8 B3 B4 B11 -5.6(2) . . . . ?
B2 B3 B4 B11 -68.2(4) . . . . ?
B1 B3 B4 B11 -107.4(4) . . . . ?
C7 B3 B4 B1 137.0(4) . . . . ?
C8 B3 B4 B1 101.9(3) . . . . ?
B2 B3 B4 B1 39.2(3) . . . . ?
C7 B3 B4 B5 98.5(4) . . . . ?
C8 B3 B4 B5 63.4(4) . . . . ?
B2 B3 B4 B5 0.7(5) . . . . ?
B1 B3 B4 B5 -38.5(4) . . . . ?
C7 B4 B5 B11 -39.8(3) . . . . ?
B1 B4 B5 B11 -143.7(4) . . . . ?
B3 B4 B5 B11 -105.5(4) . . . . ?
C7 B4 B5 B10 1.7(5) . . . . ?
B11 B4 B5 B10 41.5(3) . . . . ?
B1 B4 B5 B10 -102.2(4) . . . . ?
B3 B4 B5 B10 -64.0(5) . . . . ?
C7 B4 B5 B6 64.8(4) . . . . ?
B11 B4 B5 B6 104.6(4) . . . . ?
B1 B4 B5 B6 -39.1(4) . . . . ?
B3 B4 B5 B6 -0.9(5) . . . . ?
C7 B4 B5 B1 103.9(5) . . . . ?
B11 B4 B5 B1 143.7(4) . . . . ?
B3 B4 B5 B1 38.2(4) . . . . ?
B2 B1 B5 B4 -97.3(5) . . . . ?
B6 B1 B5 B4 -134.6(5) . . . . ?
B3 B1 B5 B4 -34.6(5) . . . . ?
B4 B1 B5 B11 32.1(4) . . . . ?
B2 B1 B5 B11 -65.2(5) . . . . ?
B6 B1 B5 B11 -102.5(4) . . . . ?
B3 B1 B5 B11 -2.5(6) . . . . ?
B4 B1 B5 B10 98.4(4) . . . . ?
B2 B1 B5 B10 1.0(6) . . . . ?
B6 B1 B5 B10 -36.3(4) . . . . ?
B3 B1 B5 B10 63.7(5) . . . . ?
B4 B1 B5 B6 134.6(5) . . . . ?
B2 B1 B5 B6 37.3(5) . . . . ?
B3 B1 B5 B6 100.0(6) . . . . ?
B3 B2 B6 B1 -38.2(3) . . . . ?
C8 B2 B6 B1 -100.1(5) . . . . ?
B9 B2 B6 B1 -136.9(5) . . . . ?
B3 B2 B6 B10 62.2(7) . . . . ?
B1 B2 B6 B10 100.4(6) . . . . ?
C8 B2 B6 B10 0.3(8) . . . . ?
B9 B2 B6 B10 -36.5(5) . . . . ?
B3 B2 B6 B5 -0.3(6) . . . . ?
B1 B2 B6 B5 37.9(5) . . . . ?
C8 B2 B6 B5 -62.1(6) . . . . ?
B9 B2 B6 B5 -98.9(3) . . . . ?
B3 B2 B6 B9 98.7(5) . . . . ?
B1 B2 B6 B9 136.9(5) . . . . ?
C8 B2 B6 B9 36.8(4) . . . . ?
B4 B1 B6 B2 99.0(5) . . . . ?
B3 B1 B6 B2 37.2(3) . . . . ?
B5 B1 B6 B2 137.8(4) . . . . ?
B4 B1 B6 B10 -3.5(7) . . . . ?
B2 B1 B6 B10 -102.5(6) . . . . ?
B3 B1 B6 B10 -65.3(7) . . . . ?
B5 B1 B6 B10 35.3(5) . . . . ?
B4 B1 B6 B5 -38.8(4) . . . . ?
B2 B1 B6 B5 -137.8(4) . . . . ?
B3 B1 B6 B5 -100.6(5) . . . . ?
B4 B1 B6 B9 60.0(6) . . . . ?
B2 B1 B6 B9 -39.0(5) . . . . ?
B3 B1 B6 B9 -1.8(6) . . . . ?
B5 B1 B6 B9 98.8(3) . . . . ?
B4 B5 B6 B2 0.7(5) . . . . ?
B11 B5 B6 B2 62.0(5) . . . . ?
B10 B5 B6 B2 102.2(5) . . . . ?
B1 B5 B6 B2 -37.8(4) . . . . ?
B4 B5 B6 B1 38.5(4) . . . . ?
B11 B5 B6 B1 99.9(4) . . . . ?
B10 B5 B6 B1 140.0(4) . . . . ?
B4 B5 B6 B10 -101.5(3) . . . . ?
B11 B5 B6 B10 -40.2(2) . . . . ?
B1 B5 B6 B10 -140.0(4) . . . . ?
B4 B5 B6 B9 -63.5(3) . . . . ?
B11 B5 B6 B9 -2.2(2) . . . . ?
B10 B5 B6 B9 38.00(19) . . . . ?
B1 B5 B6 B9 -102.0(3) . . . . ?
B11 B4 C7 C8 -107.3(2) . . . . ?
B1 B4 C7 C8 1.1(3) . . . . ?
B5 B4 C7 C8 -66.8(4) . . . . ?
B3 B4 C7 C8 41.5(2) . . . . ?
B1 B4 C7 B11 108.5(4) . . . . ?
B5 B4 C7 B11 40.5(3) . . . . ?
B3 B4 C7 B11 148.8(3) . . . . ?
B11 B4 C7 B3 -148.8(3) . . . . ?
B1 B4 C7 B3 -40.3(3) . . . . ?
B5 B4 C7 B3 -108.3(4) . . . . ?
B11 B4 C7 S1 109.3(3) . . . . ?
B1 B4 C7 S1 -142.2(3) . . . . ?
B5 B4 C7 S1 149.8(3) . . . . ?
B3 B4 C7 S1 -101.9(2) . . . . ?
B4 B3 C7 C8 -136.44(15) . . . . ?
B2 B3 C7 C8 -38.2(5) . . . . ?
B1 B3 C7 C8 -99.9(4) . . . . ?
C8 B3 C7 B4 136.44(15) . . . . ?
B2 B3 C7 B4 98.3(5) . . . . ?
B1 B3 C7 B4 36.5(4) . . . . ?
B4 B3 C7 B11 -29.8(4) . . . . ?
C8 B3 C7 B11 106.7(4) . . . . ?
B2 B3 C7 B11 68.5(6) . . . . ?
B1 B3 C7 B11 6.7(6) . . . . ?
B4 B3 C7 S1 111.4(5) . . . . ?
C8 B3 C7 S1 -112.1(5) . . . . ?
B2 B3 C7 S1 -150.3(5) . . . . ?
B1 B3 C7 S1 147.9(5) . . . . ?
C1' S1 C7 C8 94.8(7) . . . . ?
C1 S1 C7 C8 116.1(5) . . . . ?
C1' S1 C7 B4 -124.8(7) . . . . ?
C1 S1 C7 B4 -103.5(5) . . . . ?
C1' S1 C7 B11 -54.2(7) . . . . ?
C1 S1 C7 B11 -32.9(6) . . . . ?
C1' S1 C7 B3 166.5(8) . . . . ?
C1 S1 C7 B3 -172.3(6) . . . . ?
B4 C7 C8 B9 65.2(4) . . . . ?
B11 C7 C8 B9 -1.2(5) . . . . ?
B3 C7 C8 B9 105.6(4) . . . . ?
S1 C7 C8 B9 -151.5(3) . . . . ?
B4 C7 C8 B3 -40.4(2) . . . . ?
B11 C7 C8 B3 -106.7(3) . . . . ?
S1 C7 C8 B3 102.9(2) . . . . ?
B4 C7 C8 B2 -1.8(3) . . . . ?
B11 C7 C8 B2 -68.2(4) . . . . ?
B3 C7 C8 B2 38.6(3) . . . . ?
S1 C7 C8 B2 141.5(3) . . . . ?
B4 B3 C8 C7 36.54(18) . . . . ?
B2 B3 C8 C7 136.7(4) . . . . ?
B1 B3 C8 C7 96.1(4) . . . . ?
C7 B3 C8 B9 -101.3(4) . . . . ?
B4 B3 C8 B9 -64.7(4) . . . . ?
B2 B3 C8 B9 35.4(4) . . . . ?
B1 B3 C8 B9 -5.2(5) . . . . ?
C7 B3 C8 B2 -136.7(4) . . . . ?
B4 B3 C8 B2 -100.1(3) . . . . ?
B1 B3 C8 B2 -40.6(3) . . . . ?
B6 B2 C8 C7 64.5(6) . . . . ?
B3 B2 C8 C7 -39.2(4) . . . . ?
B1 B2 C8 C7 1.8(5) . . . . ?
B9 B2 C8 C7 103.9(4) . . . . ?
B6 B2 C8 B9 -39.4(5) . . . . ?
B3 B2 C8 B9 -143.1(5) . . . . ?
B1 B2 C8 B9 -102.1(5) . . . . ?
B6 B2 C8 B3 103.7(6) . . . . ?
B1 B2 C8 B3 41.0(4) . . . . ?
B9 B2 C8 B3 143.1(5) . . . . ?
C7 C8 B9 B10 -0.2(5) . . . . ?
B3 C8 B9 B10 66.1(5) . . . . ?
B2 C8 B9 B10 100.3(4) . . . . ?
C7 C8 B9 B2 -100.5(5) . . . . ?
B3 C8 B9 B2 -34.2(5) . . . . ?
C7 C8 B9 B6 -62.3(5) . . . . ?
B3 C8 B9 B6 4.0(5) . . . . ?
B2 C8 B9 B6 38.2(4) . . . . ?
B6 B2 B9 C8 135.4(5) . . . . ?
B3 B2 B9 C8 32.5(5) . . . . ?
B1 B2 B9 C8 96.5(5) . . . . ?
B6 B2 B9 B10 35.6(4) . . . . ?
B3 B2 B9 B10 -67.3(5) . . . . ?
B1 B2 B9 B10 -3.3(6) . . . . ?
C8 B2 B9 B10 -99.8(4) . . . . ?
B3 B2 B9 B6 -102.8(6) . . . . ?
B1 B2 B9 B6 -38.9(5) . . . . ?
C8 B2 B9 B6 -135.4(5) . . . . ?
B2 B6 B9 C8 -39.9(4) . . . . ?
B1 B6 B9 C8 -1.2(6) . . . . ?
B10 B6 B9 C8 99.8(4) . . . . ?
B5 B6 B9 C8 62.3(3) . . . . ?
B2 B6 B9 B10 -139.6(4) . . . . ?
B1 B6 B9 B10 -101.0(5) . . . . ?
B5 B6 B9 B10 -37.5(2) . . . . ?
B1 B6 B9 B2 38.7(4) . . . . ?
B10 B6 B9 B2 139.6(4) . . . . ?
B5 B6 B9 B2 102.2(4) . . . . ?
B4 B5 B10 B6 97.0(4) . . . . ?
B11 B5 B10 B6 136.7(3) . . . . ?
B1 B5 B10 B6 35.7(3) . . . . ?
B4 B5 B10 B9 58.2(3) . . . . ?
B11 B5 B10 B9 97.9(3) . . . . ?
B6 B5 B10 B9 -38.8(2) . . . . ?
B1 B5 B10 B9 -3.1(3) . . . . ?
B4 B5 B10 B11 -39.7(3) . . . . ?
B6 B5 B10 B11 -136.7(3) . . . . ?
B1 B5 B10 B11 -101.0(4) . . . . ?
B4 B5 B10 S2 -159.1(3) . . . . ?
B11 B5 B10 S2 -119.3(3) . . . . ?
B6 B5 B10 S2 103.9(3) . . . . ?
B1 B5 B10 S2 139.7(3) . . . . ?
B2 B6 B10 B5 -100.0(5) . . . . ?
B1 B6 B10 B5 -36.0(5) . . . . ?
B9 B6 B10 B5 -136.94(15) . . . . ?
B2 B6 B10 B9 37.0(6) . . . . ?
B1 B6 B10 B9 100.9(5) . . . . ?
B5 B6 B10 B9 136.94(15) . . . . ?
B2 B6 B10 B11 -62.3(7) . . . . ?
B1 B6 B10 B11 1.7(7) . . . . ?
B5 B6 B10 B11 37.7(4) . . . . ?
B9 B6 B10 B11 -99.3(4) . . . . ?
B2 B6 B10 S2 148.0(5) . . . . ?
B1 B6 B10 S2 -148.0(5) . . . . ?
B5 B6 B10 S2 -112.0(5) . . . . ?
B9 B6 B10 S2 111.1(5) . . . . ?
C8 B9 B10 B5 -60.3(3) . . . . ?
B2 B9 B10 B5 3.9(3) . . . . ?
B6 B9 B10 B5 38.8(2) . . . . ?
C8 B9 B10 B6 -99.1(4) . . . . ?
B2 B9 B10 B6 -34.9(3) . . . . ?
C8 B9 B10 B11 1.3(5) . . . . ?
B2 B9 B10 B11 65.5(4) . . . . ?
B6 B9 B10 B11 100.4(3) . . . . ?
C8 B9 B10 S2 156.6(3) . . . . ?
B2 B9 B10 S2 -139.2(3) . . . . ?
B6 B9 B10 S2 -104.3(3) . . . . ?
C2 S2 B10 B5 58.7(3) . . . . ?
C3 S2 B10 B5 163.2(3) . . . . ?
C2 S2 B10 B6 128.1(6) . . . . ?
C3 S2 B10 B6 -127.4(6) . . . . ?
C2 S2 B10 B9 -162.6(3) . . . . ?
C3 S2 B10 B9 -58.1(3) . . . . ?
C2 S2 B10 B11 -13.6(5) . . . . ?
C3 S2 B10 B11 90.9(5) . . . . ?
C8 C7 B11 B4 101.2(2) . . . . ?
B3 C7 B11 B4 30.0(4) . . . . ?
S1 C7 B11 B4 -108.6(5) . . . . ?
C8 C7 B11 B5 62.8(4) . . . . ?
B4 C7 B11 B5 -38.4(3) . . . . ?
B3 C7 B11 B5 -8.3(5) . . . . ?
S1 C7 B11 B5 -146.9(3) . . . . ?
C8 C7 B11 B10 1.9(4) . . . . ?
B4 C7 B11 B10 -99.3(3) . . . . ?
B3 C7 B11 B10 -69.3(5) . . . . ?
S1 C7 B11 B10 152.1(4) . . . . ?
B1 B4 B11 C7 -99.9(5) . . . . ?
B5 B4 B11 C7 -135.9(4) . . . . ?
B3 B4 B11 C7 -29.7(3) . . . . ?
C7 B4 B11 B5 135.9(4) . . . . ?
B1 B4 B11 B5 36.0(4) . . . . ?
B3 B4 B11 B5 106.2(4) . . . . ?
C7 B4 B11 B10 96.5(3) . . . . ?
B1 B4 B11 B10 -3.4(5) . . . . ?
B5 B4 B11 B10 -39.3(4) . . . . ?
B3 B4 B11 B10 66.8(4) . . . . ?
B4 B5 B11 C7 38.2(4) . . . . ?
B10 B5 B11 C7 -96.1(3) . . . . ?
B6 B5 B11 C7 -56.7(4) . . . . ?
B1 B5 B11 C7 6.3(5) . . . . ?
B10 B5 B11 B4 -134.3(4) . . . . ?
B6 B5 B11 B4 -94.9(4) . . . . ?
B1 B5 B11 B4 -31.9(4) . . . . ?
B4 B5 B11 B10 134.3(4) . . . . ?
B6 B5 B11 B10 39.4(3) . . . . ?
B1 B5 B11 B10 102.4(4) . . . . ?
B5 B10 B11 C7 100.2(3) . . . . ?
B6 B10 B11 C7 61.6(5) . . . . ?
B9 B10 B11 C7 -1.8(4) . . . . ?
S2 B10 B11 C7 -154.1(4) . . . . ?
B5 B10 B11 B4 39.5(4) . . . . ?
B6 B10 B11 B4 0.9(5) . . . . ?
B9 B10 B11 B4 -62.6(4) . . . . ?
S2 B10 B11 B4 145.1(4) . . . . ?
B6 B10 B11 B5 -38.6(4) . . . . ?
B9 B10 B11 B5 -102.1(2) . . . . ?
S2 B10 B11 B5 105.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.049

_vrf_PLAT111_comp7               
;             
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry 
RESPONSE:There is pseudo centre of symmetry
;

_vrf_PLAT112_comp7               
;             
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... m  
RESPONSE:Plane m is pseudo plane of symmetry
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp8
_database_code_depnum_ccdc_archive 'CCDC 1043371'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H19 B9 O5 S2 W'
_chemical_formula_sum            'C10 H19 B9 O5 S2 W'
_chemical_formula_weight         564.51

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'
W W -0.8490 6.8722 '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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.4654(9)
_cell_length_b                   9.0388(5)
_cell_length_c                   14.9863(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.5010(10)
_cell_angle_gamma                90.00
_cell_volume                     1996.02(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    225
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    6.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       'φ and ω 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            15785
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3911
_reflns_number_gt                3440
_reflns_threshold_expression     I>2σ(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) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0409P)²+1.9140P] where P=(Fo²+2Fc²)/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         3911
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
W1 W 0.401848(10) 0.376719(15) 0.251987(11) 0.01331(7) Uani 1 1 d . . .
S1 S 0.24030(6) 0.40507(9) 0.23373(7) 0.01231(18) Uani 1 1 d . . .
S2 S 0.18857(6) -0.22363(9) 0.12556(7) 0.00977(17) Uani 1 1 d . . .
O1 O 0.59765(19) 0.3715(3) 0.2643(2) 0.0240(7) Uani 1 1 d . . .
O2 O 0.4735(2) 0.6265(3) 0.4207(3) 0.0325(8) Uani 1 1 d . . .
O3 O 0.3376(2) 0.1402(3) 0.0764(2) 0.0264(7) Uani 1 1 d . . .
O4 O 0.3538(2) 0.6200(3) 0.0827(2) 0.0217(6) Uani 1 1 d . . .
O5 O 0.4628(2) 0.1221(3) 0.4181(3) 0.0271(7) Uani 1 1 d . . .
C1 C 0.5250(3) 0.3708(3) 0.2589(3) 0.0155(8) Uani 1 1 d . . .
C2 C 0.4474(3) 0.5368(4) 0.3606(3) 0.0200(8) Uani 1 1 d . . .
C3 C 0.3590(3) 0.2225(4) 0.1401(3) 0.0161(8) Uani 1 1 d . . .
C4 C 0.3696(2) 0.5354(4) 0.1433(3) 0.0145(8) Uani 1 1 d . . .
C5 C 0.4392(3) 0.2128(4) 0.3589(3) 0.0196(8) Uani 1 1 d . . .
C6 C 0.2442(3) 0.5193(4) 0.3344(3) 0.0171(8) Uani 1 1 d . . .
H6A H 0.1825 0.5351 0.3264 0.026 Uiso 1 1 calc R . .
H6B H 0.2718 0.6149 0.3332 0.026 Uiso 1 1 calc R . .
H6C H 0.2805 0.4700 0.3982 0.026 Uiso 1 1 calc R . .
C9 C 0.1913(3) -0.1522(4) 0.0151(3) 0.0147(7) Uani 1 1 d . . .
H9A H 0.1880 -0.2344 -0.0290 0.022 Uiso 1 1 calc R . .
H9B H 0.2479 -0.0974 0.0336 0.022 Uiso 1 1 calc R . .
H9C H 0.1395 -0.0860 -0.0195 0.022 Uiso 1 1 calc R . .
C10 C 0.0797(3) -0.3128(4) 0.0729(3) 0.0164(8) Uani 1 1 d . . .
H10A H 0.0801 -0.3958 0.0310 0.025 Uiso 1 1 calc R . .
H10B H 0.0328 -0.2416 0.0323 0.025 Uiso 1 1 calc R . .
H10C H 0.0666 -0.3497 0.1266 0.025 Uiso 1 1 calc R . .
B1 B 0.0603(3) 0.0755(4) 0.2694(3) 0.0127(8) Uani 1 1 d . . .
H1 H -0.0052 0.0620 0.2635 0.015 Uiso 1 1 d R . .
B2 B 0.0760(3) 0.2111(4) 0.1927(3) 0.0120(8) Uani 1 1 d . . .
H2 H 0.0339 0.3028 0.1604 0.014 Uiso 1 1 d R . .
B3 B 0.1381(3) 0.2235(4) 0.3234(3) 0.0137(8) Uani 1 1 d . . .
H3 H 0.1337 0.3023 0.3725 0.016 Uiso 1 1 d R . .
B4 B 0.1667(3) 0.0435(4) 0.3729(3) 0.0133(8) Uani 1 1 d . . .
H4 H 0.1818 0.0186 0.4471 0.016 Uiso 1 1 d R . .
B5 B 0.1267(3) -0.0847(4) 0.2730(3) 0.0111(8) Uani 1 1 d . . .
H5 H 0.1030 -0.1895 0.2807 0.013 Uiso 1 1 d R . .
B6 B 0.0677(3) 0.0245(4) 0.1590(3) 0.0117(8) Uani 1 1 d . . .
H6 H 0.0150 -0.0318 0.1004 0.014 Uiso 1 1 d R . .
C7 C 0.1935(2) 0.2313(3) 0.2477(3) 0.0096(7) Uani 1 1 d . . .
C8 C 0.2414(3) 0.1450(4) 0.3482(3) 0.0115(7) Uani 1 1 d . . .
H8C H 0.2903 0.1946 0.3997 0.014 Uiso 1 1 d R . .
B9 B 0.2446(3) -0.0328(4) 0.3297(3) 0.0116(8) Uani 1 1 d . . .
H9 H 0.2978 -0.1028 0.3756 0.014 Uiso 1 1 d R . .
B10 B 0.1764(3) -0.0529(4) 0.1927(3) 0.0093(8) Uani 1 1 d . . .
B11 B 0.1501(3) 0.1350(4) 0.1469(3) 0.0112(8) Uani 1 1 d . . .
H11 H 0.1479 0.1777 0.0808 0.013 Uiso 1 1 d R . .
H10 H 0.240(3) -0.023(4) 0.236(3) 0.008(9) Uiso 1 1 d . . .


_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
W1 C1 1.985(4) . ?
W1 C3 2.048(4) . ?
W1 C2 2.053(4) . ?
W1 C4 2.054(4) . ?
W1 C5 2.064(4) . ?
W1 S1 2.5624(9) . ?
S1 C7 1.802(3) . ?
S1 C6 1.805(4) . ?
S2 C10 1.796(4) . ?
S2 C9 1.796(4) . ?
S2 B10 1.901(4) . ?
O1 C1 1.162(5) . ?
O2 C2 1.143(5) . ?
O3 C3 1.135(5) . ?
O4 C4 1.125(5) . ?
O5 C5 1.141(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B1 B4 1.770(6) . ?
B1 B6 1.774(6) . ?
B1 B2 1.776(6) . ?
B1 B3 1.777(6) . ?
B1 B5 1.800(5) . ?
B1 H1 1.0501 . ?
B2 C7 1.741(5) . ?
B2 B6 1.749(5) . ?
B2 B3 1.762(7) . ?
B2 B11 1.783(5) . ?
B2 H2 1.0500 . ?
B3 C8 1.723(5) . ?
B3 C7 1.746(5) . ?
B3 B4 1.763(5) . ?
B3 H3 1.0500 . ?
B4 C8 1.701(5) . ?
B4 B5 1.771(6) . ?
B4 B9 1.810(5) . ?
B4 H4 1.0500 . ?
B5 B10 1.755(5) . ?
B5 B9 1.799(6) . ?
B5 B6 1.832(6) . ?
B5 H5 1.0501 . ?
B6 B11 1.756(5) . ?
B6 B10 1.771(5) . ?
B6 H6 1.0500 . ?
C7 C8 1.562(5) . ?
C7 B11 1.608(5) . ?
C8 B9 1.635(5) . ?
C8 H8C 0.9438 . ?
B9 B10 1.859(6) . ?
B9 H9 1.0500 . ?
B9 H10 1.37(4) . ?
B10 B11 1.810(5) . ?
B10 H10 0.99(4) . ?
B11 H11 1.0500 . ?

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 W1 C3 89.73(15) . . ?
C1 W1 C2 88.54(15) . . ?
C3 W1 C2 177.35(14) . . ?
C1 W1 C4 87.55(14) . . ?
C3 W1 C4 87.35(16) . . ?
C2 W1 C4 90.57(16) . . ?
C1 W1 C5 89.82(15) . . ?
C3 W1 C5 91.23(17) . . ?
C2 W1 C5 90.77(17) . . ?
C4 W1 C5 177.02(14) . . ?
C1 W1 S1 174.95(10) . . ?
C3 W1 S1 91.05(10) . . ?
C2 W1 S1 90.50(11) . . ?
C4 W1 S1 87.50(10) . . ?
C5 W1 S1 95.15(11) . . ?
C7 S1 C6 105.04(17) . . ?
C7 S1 W1 112.19(11) . . ?
C6 S1 W1 108.64(14) . . ?
C10 S2 C9 100.78(19) . . ?
C10 S2 B10 106.04(17) . . ?
C9 S2 B10 104.37(17) . . ?
O1 C1 W1 177.9(3) . . ?
O2 C2 W1 179.2(4) . . ?
O3 C3 W1 176.8(3) . . ?
O4 C4 W1 177.7(3) . . ?
O5 C5 W1 177.5(3) . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B4 B1 B6 108.8(3) . . ?
B4 B1 B2 107.9(3) . . ?
B6 B1 B2 59.0(2) . . ?
B4 B1 B3 59.6(2) . . ?
B6 B1 B3 106.5(3) . . ?
B2 B1 B3 59.5(2) . . ?
B4 B1 B5 59.5(2) . . ?
B6 B1 B5 61.7(2) . . ?
B2 B1 B5 108.2(3) . . ?
B3 B1 B5 106.7(3) . . ?
B4 B1 H1 129.3 . . ?
B6 B1 H1 112.7 . . ?
B2 B1 H1 117.8 . . ?
B3 B1 H1 129.1 . . ?
B5 B1 H1 119.8 . . ?
C7 B2 B6 99.5(2) . . ?
C7 B2 B3 59.8(2) . . ?
B6 B2 B3 108.3(3) . . ?
C7 B2 B1 102.6(3) . . ?
B6 B2 B1 60.4(2) . . ?
B3 B2 B1 60.3(2) . . ?
C7 B2 B11 54.3(2) . . ?
B6 B2 B11 59.6(2) . . ?
B3 B2 B11 107.2(3) . . ?
B1 B2 B11 107.7(3) . . ?
C7 B2 H2 120.1 . . ?
B6 B2 H2 132.6 . . ?
B3 B2 H2 113.5 . . ?
B1 B2 H2 125.9 . . ?
B11 B2 H2 123.5 . . ?
C8 B3 C7 53.5(2) . . ?
C8 B3 B2 103.9(3) . . ?
C7 B3 B2 59.5(2) . . ?
C8 B3 B4 58.4(2) . . ?
C7 B3 B4 101.0(3) . . ?
B2 B3 B4 108.8(3) . . ?
C8 B3 B1 103.2(3) . . ?
C7 B3 B1 102.3(3) . . ?
B2 B3 B1 60.2(2) . . ?
B4 B3 B1 60.0(2) . . ?
C8 B3 H3 119.9 . . ?
C7 B3 H3 130.4 . . ?
B2 B3 H3 129.5 . . ?
B4 B3 H3 114.8 . . ?
B1 B3 H3 124.7 . . ?
C8 B4 B3 59.6(2) . . ?
C8 B4 B1 104.5(3) . . ?
B3 B4 B1 60.4(2) . . ?
C8 B4 B5 101.6(3) . . ?
B3 B4 B5 108.6(3) . . ?
B1 B4 B5 61.1(2) . . ?
C8 B4 B9 55.4(2) . . ?
B3 B4 B9 107.5(3) . . ?
B1 B4 B9 109.3(3) . . ?
B5 B4 B9 60.3(2) . . ?
C8 B4 H4 119.6 . . ?
B3 B4 H4 122.4 . . ?
B1 B4 H4 129.6 . . ?
B5 B4 H4 125.3 . . ?
B9 B4 H4 115.2 . . ?
B10 B5 B4 111.2(3) . . ?
B10 B5 B9 63.1(2) . . ?
B4 B5 B9 60.9(2) . . ?
B10 B5 B1 108.1(3) . . ?
B4 B5 B1 59.4(2) . . ?
B9 B5 B1 108.5(3) . . ?
B10 B5 B6 59.1(2) . . ?
B4 B5 B6 106.2(3) . . ?
B9 B5 B6 108.1(3) . . ?
B1 B5 B6 58.5(2) . . ?
B10 B5 H5 122.1 . . ?
B4 B5 H5 120.9 . . ?
B9 B5 H5 123.9 . . ?
B1 B5 H5 118.6 . . ?
B6 B5 H5 121.3 . . ?
B2 B6 B11 61.1(2) . . ?
B2 B6 B10 111.1(3) . . ?
B11 B6 B10 61.8(2) . . ?
B2 B6 B1 60.5(2) . . ?
B11 B6 B1 109.0(3) . . ?
B10 B6 B1 108.5(3) . . ?
B2 B6 B5 108.0(3) . . ?
B11 B6 B5 106.9(3) . . ?
B10 B6 B5 58.3(2) . . ?
B1 B6 B5 59.9(2) . . ?
B2 B6 H6 129.6 . . ?
B11 B6 H6 125.3 . . ?
B10 B6 H6 113.6 . . ?
B1 B6 H6 122.0 . . ?
B5 B6 H6 114.5 . . ?
C8 C7 B11 117.2(3) . . ?
C8 C7 B2 112.3(3) . . ?
B11 C7 B2 64.2(2) . . ?
C8 C7 B3 62.5(2) . . ?
B11 C7 B3 116.5(3) . . ?
B2 C7 B3 60.7(2) . . ?
C8 C7 S1 119.3(2) . . ?
B11 C7 S1 113.4(2) . . ?
B2 C7 S1 118.6(2) . . ?
B3 C7 S1 119.0(2) . . ?
C7 C8 B9 111.6(3) . . ?
C7 C8 B4 112.1(3) . . ?
B9 C8 B4 65.7(2) . . ?
C7 C8 B3 64.0(2) . . ?
B9 C8 B3 118.1(3) . . ?
B4 C8 B3 62.0(2) . . ?
C7 C8 H8C 115.5 . . ?
B9 C8 H8C 121.7 . . ?
B4 C8 H8C 120.9 . . ?
B3 C8 H8C 112.4 . . ?
C8 B9 B5 103.1(3) . . ?
C8 B9 B4 58.9(2) . . ?
B5 B9 B4 58.8(2) . . ?
C8 B9 B10 103.5(3) . . ?
B5 B9 B10 57.3(2) . . ?
B4 B9 B10 104.9(3) . . ?
C8 B9 H9 124.2 . . ?
B5 B9 H9 124.2 . . ?
B4 B9 H9 120.8 . . ?
B10 B9 H9 125.5 . . ?
C8 B9 H10 96.8(15) . . ?
B5 B9 H10 88.5(16) . . ?
B4 B9 H10 127.8(16) . . ?
B10 B9 H10 31.2(16) . . ?
H9 B9 H10 111.0 . . ?
B5 B10 B6 62.6(2) . . ?
B5 B10 B11 107.9(3) . . ?
B6 B10 B11 58.7(2) . . ?
B5 B10 B9 59.6(2) . . ?
B6 B10 B9 108.2(3) . . ?
B11 B10 B9 104.5(3) . . ?
B5 B10 S2 115.0(2) . . ?
B6 B10 S2 120.1(3) . . ?
B11 B10 S2 128.7(3) . . ?
B9 B10 S2 120.6(2) . . ?
B5 B10 H10 106(2) . . ?
B6 B10 H10 136(2) . . ?
B11 B10 H10 90(2) . . ?
B9 B10 H10 46(2) . . ?
S2 B10 H10 104(2) . . ?
C7 B11 B6 104.6(3) . . ?
C7 B11 B2 61.5(2) . . ?
B6 B11 B2 59.2(2) . . ?
C7 B11 B10 102.8(3) . . ?
B6 B11 B10 59.5(2) . . ?
B2 B11 B10 107.8(3) . . ?
C7 B11 H11 120.0 . . ?
B6 B11 H11 127.2 . . ?
B2 B11 H11 118.8 . . ?
B10 B11 H11 127.2 . . ?

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 W1 S1 C7 155.1(13) . . . . ?
C3 W1 S1 C7 56.25(17) . . . . ?
C2 W1 S1 C7 -125.90(17) . . . . ?
C4 W1 S1 C7 143.55(16) . . . . ?
C5 W1 S1 C7 -35.08(17) . . . . ?
C1 W1 S1 C6 -89.2(13) . . . . ?
C3 W1 S1 C6 171.93(16) . . . . ?
C2 W1 S1 C6 -10.22(17) . . . . ?
C4 W1 S1 C6 -100.77(16) . . . . ?
C5 W1 S1 C6 80.60(17) . . . . ?
C3 W1 C1 O1 158(10) . . . . ?
C2 W1 C1 O1 -20(10) . . . . ?
C4 W1 C1 O1 71(10) . . . . ?
C5 W1 C1 O1 -111(10) . . . . ?
S1 W1 C1 O1 59(10) . . . . ?
C1 W1 C2 O2 28(31) . . . . ?
C3 W1 C2 O2 -21(33) . . . . ?
C4 W1 C2 O2 -60(31) . . . . ?
C5 W1 C2 O2 118(31) . . . . ?
S1 W1 C2 O2 -147(31) . . . . ?
C1 W1 C3 O3 -39(7) . . . . ?
C2 W1 C3 O3 10(9) . . . . ?
C4 W1 C3 O3 49(7) . . . . ?
C5 W1 C3 O3 -129(7) . . . . ?
S1 W1 C3 O3 136(7) . . . . ?
C1 W1 C4 O4 34(9) . . . . ?
C3 W1 C4 O4 -55(9) . . . . ?
C2 W1 C4 O4 123(9) . . . . ?
C5 W1 C4 O4 6(11) . . . . ?
S1 W1 C4 O4 -147(9) . . . . ?
C1 W1 C5 O5 -2(8) . . . . ?
C3 W1 C5 O5 88(8) . . . . ?
C2 W1 C5 O5 -90(8) . . . . ?
C4 W1 C5 O5 27(10) . . . . ?
S1 W1 C5 O5 179(100) . . . . ?
B4 B1 B2 C7 7.7(3) . . . . ?
B6 B1 B2 C7 -93.9(3) . . . . ?
B3 B1 B2 C7 43.9(2) . . . . ?
B5 B1 B2 C7 -55.2(3) . . . . ?
B4 B1 B2 B6 101.6(3) . . . . ?
B3 B1 B2 B6 137.7(3) . . . . ?
B5 B1 B2 B6 38.7(3) . . . . ?
B4 B1 B2 B3 -36.1(3) . . . . ?
B6 B1 B2 B3 -137.7(3) . . . . ?
B5 B1 B2 B3 -99.1(3) . . . . ?
B4 B1 B2 B11 63.9(3) . . . . ?
B6 B1 B2 B11 -37.7(3) . . . . ?
B3 B1 B2 B11 100.0(3) . . . . ?
B5 B1 B2 B11 1.0(4) . . . . ?
C7 B2 B3 C8 -31.0(2) . . . . ?
B6 B2 B3 C8 59.4(3) . . . . ?
B1 B2 B3 C8 97.5(3) . . . . ?
B11 B2 B3 C8 -3.5(3) . . . . ?
B6 B2 B3 C7 90.4(3) . . . . ?
B1 B2 B3 C7 128.5(3) . . . . ?
B11 B2 B3 C7 27.5(2) . . . . ?
C7 B2 B3 B4 -92.0(3) . . . . ?
B6 B2 B3 B4 -1.5(4) . . . . ?
B1 B2 B3 B4 36.5(3) . . . . ?
B11 B2 B3 B4 -64.5(3) . . . . ?
C7 B2 B3 B1 -128.5(3) . . . . ?
B6 B2 B3 B1 -38.1(3) . . . . ?
B11 B2 B3 B1 -101.0(3) . . . . ?
B4 B1 B3 C8 40.8(2) . . . . ?
B6 B1 B3 C8 -61.7(3) . . . . ?
B2 B1 B3 C8 -98.6(3) . . . . ?
B5 B1 B3 C8 3.0(3) . . . . ?
B4 B1 B3 C7 95.7(3) . . . . ?
B6 B1 B3 C7 -6.7(3) . . . . ?
B2 B1 B3 C7 -43.7(2) . . . . ?
B5 B1 B3 C7 58.0(3) . . . . ?
B4 B1 B3 B2 139.4(3) . . . . ?
B6 B1 B3 B2 37.0(3) . . . . ?
B5 B1 B3 B2 101.7(3) . . . . ?
B6 B1 B3 B4 -102.4(3) . . . . ?
B2 B1 B3 B4 -139.4(3) . . . . ?
B5 B1 B3 B4 -37.8(3) . . . . ?
C7 B3 B4 C8 33.8(2) . . . . ?
B2 B3 B4 C8 95.1(3) . . . . ?
B1 B3 B4 C8 131.7(3) . . . . ?
C8 B3 B4 B1 -131.7(3) . . . . ?
C7 B3 B4 B1 -98.0(3) . . . . ?
B2 B3 B4 B1 -36.6(3) . . . . ?
C8 B3 B4 B5 -92.8(3) . . . . ?
C7 B3 B4 B5 -59.0(3) . . . . ?
B2 B3 B4 B5 2.3(4) . . . . ?
B1 B3 B4 B5 38.9(3) . . . . ?
C8 B3 B4 B9 -29.0(3) . . . . ?
C7 B3 B4 B9 4.7(4) . . . . ?
B2 B3 B4 B9 66.1(4) . . . . ?
B1 B3 B4 B9 102.7(3) . . . . ?
B6 B1 B4 C8 56.9(3) . . . . ?
B2 B1 B4 C8 -5.6(3) . . . . ?
B3 B1 B4 C8 -41.7(2) . . . . ?
B5 B1 B4 C8 95.4(3) . . . . ?
B6 B1 B4 B3 98.6(3) . . . . ?
B2 B1 B4 B3 36.1(3) . . . . ?
B5 B1 B4 B3 137.1(3) . . . . ?
B6 B1 B4 B5 -38.5(3) . . . . ?
B2 B1 B4 B5 -101.0(3) . . . . ?
B3 B1 B4 B5 -137.1(3) . . . . ?
B6 B1 B4 B9 -1.0(4) . . . . ?
B2 B1 B4 B9 -63.5(3) . . . . ?
B3 B1 B4 B9 -99.6(3) . . . . ?
B5 B1 B4 B9 37.5(3) . . . . ?
C8 B4 B5 B10 -1.2(4) . . . . ?
B3 B4 B5 B10 60.5(4) . . . . ?
B1 B4 B5 B10 99.1(3) . . . . ?
B9 B4 B5 B10 -39.5(3) . . . . ?
C8 B4 B5 B9 38.3(2) . . . . ?
B3 B4 B5 B9 99.9(3) . . . . ?
B1 B4 B5 B9 138.6(3) . . . . ?
C8 B4 B5 B1 -100.2(3) . . . . ?
B3 B4 B5 B1 -38.6(3) . . . . ?
B9 B4 B5 B1 -138.6(3) . . . . ?
C8 B4 B5 B6 -63.7(3) . . . . ?
B3 B4 B5 B6 -2.1(3) . . . . ?
B1 B4 B5 B6 36.5(3) . . . . ?
B9 B4 B5 B6 -102.1(3) . . . . ?
B4 B1 B5 B10 -104.4(3) . . . . ?
B6 B1 B5 B10 33.5(3) . . . . ?
B2 B1 B5 B10 -4.0(4) . . . . ?
B3 B1 B5 B10 -66.6(4) . . . . ?
B6 B1 B5 B4 137.9(3) . . . . ?
B2 B1 B5 B4 100.4(3) . . . . ?
B3 B1 B5 B4 37.8(3) . . . . ?
B4 B1 B5 B9 -37.6(3) . . . . ?
B6 B1 B5 B9 100.4(3) . . . . ?
B2 B1 B5 B9 62.9(4) . . . . ?
B3 B1 B5 B9 0.2(4) . . . . ?
B4 B1 B5 B6 -137.9(3) . . . . ?
B2 B1 B5 B6 -37.5(3) . . . . ?
B3 B1 B5 B6 -100.1(3) . . . . ?
C7 B2 B6 B11 -38.4(2) . . . . ?
B3 B2 B6 B11 -99.6(3) . . . . ?
B1 B2 B6 B11 -137.6(3) . . . . ?
C7 B2 B6 B10 -0.8(3) . . . . ?
B3 B2 B6 B10 -62.0(3) . . . . ?
B1 B2 B6 B10 -100.0(3) . . . . ?
B11 B2 B6 B10 37.6(3) . . . . ?
C7 B2 B6 B1 99.2(3) . . . . ?
B3 B2 B6 B1 38.0(3) . . . . ?
B11 B2 B6 B1 137.6(3) . . . . ?
C7 B2 B6 B5 61.4(3) . . . . ?
B3 B2 B6 B5 0.2(3) . . . . ?
B1 B2 B6 B5 -37.8(3) . . . . ?
B11 B2 B6 B5 99.7(3) . . . . ?
B4 B1 B6 B2 -100.0(3) . . . . ?
B3 B1 B6 B2 -37.2(3) . . . . ?
B5 B1 B6 B2 -137.6(3) . . . . ?
B4 B1 B6 B11 -61.4(3) . . . . ?
B2 B1 B6 B11 38.7(3) . . . . ?
B3 B1 B6 B11 1.5(4) . . . . ?
B5 B1 B6 B11 -98.9(3) . . . . ?
B4 B1 B6 B10 4.3(4) . . . . ?
B2 B1 B6 B10 104.3(3) . . . . ?
B3 B1 B6 B10 67.1(3) . . . . ?
B5 B1 B6 B10 -33.3(3) . . . . ?
B4 B1 B6 B5 37.6(3) . . . . ?
B2 B1 B6 B5 137.6(3) . . . . ?
B3 B1 B6 B5 100.4(3) . . . . ?
B10 B5 B6 B2 -104.1(3) . . . . ?
B4 B5 B6 B2 1.2(3) . . . . ?
B9 B5 B6 B2 -62.9(3) . . . . ?
B1 B5 B6 B2 38.1(3) . . . . ?
B10 B5 B6 B11 -39.7(3) . . . . ?
B4 B5 B6 B11 65.6(3) . . . . ?
B9 B5 B6 B11 1.6(3) . . . . ?
B1 B5 B6 B11 102.5(3) . . . . ?
B4 B5 B6 B10 105.4(3) . . . . ?
B9 B5 B6 B10 41.3(3) . . . . ?
B1 B5 B6 B10 142.3(3) . . . . ?
B10 B5 B6 B1 -142.3(3) . . . . ?
B4 B5 B6 B1 -36.9(3) . . . . ?
B9 B5 B6 B1 -101.0(3) . . . . ?
B6 B2 C7 C8 -69.2(3) . . . . ?
B3 B2 C7 C8 36.6(3) . . . . ?
B1 B2 C7 C8 -7.5(3) . . . . ?
B11 B2 C7 C8 -110.5(3) . . . . ?
B6 B2 C7 B11 41.3(2) . . . . ?
B3 B2 C7 B11 147.1(3) . . . . ?
B1 B2 C7 B11 102.9(3) . . . . ?
B6 B2 C7 B3 -105.8(3) . . . . ?
B1 B2 C7 B3 -44.2(2) . . . . ?
B11 B2 C7 B3 -147.1(3) . . . . ?
B6 B2 C7 S1 145.1(2) . . . . ?
B3 B2 C7 S1 -109.1(3) . . . . ?
B1 B2 C7 S1 -153.3(2) . . . . ?
B11 B2 C7 S1 103.8(3) . . . . ?
B2 B3 C7 C8 -141.5(3) . . . . ?
B4 B3 C7 C8 -36.1(3) . . . . ?
B1 B3 C7 C8 -97.5(3) . . . . ?
C8 B3 C7 B11 108.4(3) . . . . ?
B2 B3 C7 B11 -33.1(3) . . . . ?
B4 B3 C7 B11 72.3(4) . . . . ?
B1 B3 C7 B11 11.0(4) . . . . ?
C8 B3 C7 B2 141.5(3) . . . . ?
B4 B3 C7 B2 105.5(3) . . . . ?
B1 B3 C7 B2 44.1(3) . . . . ?
C8 B3 C7 S1 -110.0(3) . . . . ?
B2 B3 C7 S1 108.5(3) . . . . ?
B4 B3 C7 S1 -146.1(3) . . . . ?
B1 B3 C7 S1 152.5(2) . . . . ?
C6 S1 C7 C8 -56.8(3) . . . . ?
W1 S1 C7 C8 61.1(3) . . . . ?
C6 S1 C7 B11 158.8(3) . . . . ?
W1 S1 C7 B11 -83.4(2) . . . . ?
C6 S1 C7 B2 86.5(3) . . . . ?
W1 S1 C7 B2 -155.6(2) . . . . ?
C6 S1 C7 B3 16.1(3) . . . . ?
W1 S1 C7 B3 133.9(2) . . . . ?
B11 C7 C8 B9 4.5(4) . . . . ?
B2 C7 C8 B9 75.9(3) . . . . ?
B3 C7 C8 B9 111.8(3) . . . . ?
S1 C7 C8 B9 -138.7(3) . . . . ?
B11 C7 C8 B4 -67.0(4) . . . . ?
B2 C7 C8 B4 4.4(4) . . . . ?
B3 C7 C8 B4 40.3(3) . . . . ?
S1 C7 C8 B4 149.8(2) . . . . ?
B11 C7 C8 B3 -107.3(3) . . . . ?
B2 C7 C8 B3 -35.9(3) . . . . ?
S1 C7 C8 B3 109.6(3) . . . . ?
B3 B4 C8 C7 -41.2(3) . . . . ?
B1 B4 C8 C7 0.9(3) . . . . ?
B5 B4 C8 C7 63.7(3) . . . . ?
B9 B4 C8 C7 104.6(3) . . . . ?
B3 B4 C8 B9 -145.8(3) . . . . ?
B1 B4 C8 B9 -103.7(3) . . . . ?
B5 B4 C8 B9 -40.9(3) . . . . ?
B1 B4 C8 B3 42.1(3) . . . . ?
B5 B4 C8 B3 104.9(3) . . . . ?
B9 B4 C8 B3 145.8(3) . . . . ?
B2 B3 C8 C7 33.5(2) . . . . ?
B4 B3 C8 C7 137.3(3) . . . . ?
B1 B3 C8 C7 95.7(3) . . . . ?
C7 B3 C8 B9 -101.8(3) . . . . ?
B2 B3 C8 B9 -68.2(4) . . . . ?
B4 B3 C8 B9 35.5(3) . . . . ?
B1 B3 C8 B9 -6.1(4) . . . . ?
C7 B3 C8 B4 -137.3(3) . . . . ?
B2 B3 C8 B4 -103.8(3) . . . . ?
B1 B3 C8 B4 -41.6(3) . . . . ?
C7 C8 B9 B5 -65.0(3) . . . . ?
B4 C8 B9 B5 40.4(3) . . . . ?
B3 C8 B9 B5 6.1(4) . . . . ?
C7 C8 B9 B4 -105.4(3) . . . . ?
B3 C8 B9 B4 -34.3(3) . . . . ?
C7 C8 B9 B10 -6.0(3) . . . . ?
B4 C8 B9 B10 99.4(3) . . . . ?
B3 C8 B9 B10 65.2(4) . . . . ?
B10 B5 B9 C8 97.8(3) . . . . ?
B4 B5 B9 C8 -40.5(3) . . . . ?
B1 B5 B9 C8 -3.6(4) . . . . ?
B6 B5 B9 C8 58.4(3) . . . . ?
B10 B5 B9 B4 138.3(3) . . . . ?
B1 B5 B9 B4 36.9(3) . . . . ?
B6 B5 B9 B4 98.8(3) . . . . ?
B4 B5 B9 B10 -138.3(3) . . . . ?
B1 B5 B9 B10 -101.4(3) . . . . ?
B6 B5 B9 B10 -39.5(2) . . . . ?
B3 B4 B9 C8 30.6(3) . . . . ?
B1 B4 B9 C8 94.6(3) . . . . ?
B5 B4 B9 C8 132.4(3) . . . . ?
C8 B4 B9 B5 -132.4(3) . . . . ?
B3 B4 B9 B5 -101.8(3) . . . . ?
B1 B4 B9 B5 -37.9(3) . . . . ?
C8 B4 B9 B10 -97.0(3) . . . . ?
B3 B4 B9 B10 -66.4(3) . . . . ?
B1 B4 B9 B10 -2.4(3) . . . . ?
B5 B4 B9 B10 35.4(2) . . . . ?
B4 B5 B10 B6 -96.7(3) . . . . ?
B9 B5 B10 B6 -135.3(3) . . . . ?
B1 B5 B10 B6 -33.3(3) . . . . ?
B4 B5 B10 B11 -58.1(4) . . . . ?
B9 B5 B10 B11 -96.7(3) . . . . ?
B1 B5 B10 B11 5.3(4) . . . . ?
B6 B5 B10 B11 38.6(3) . . . . ?
B4 B5 B10 B9 38.6(3) . . . . ?
B1 B5 B10 B9 102.0(3) . . . . ?
B6 B5 B10 B9 135.3(3) . . . . ?
B4 B5 B10 S2 150.8(3) . . . . ?
B9 B5 B10 S2 112.3(3) . . . . ?
B1 B5 B10 S2 -145.7(3) . . . . ?
B6 B5 B10 S2 -112.4(3) . . . . ?
B2 B6 B10 B5 98.7(3) . . . . ?
B11 B6 B10 B5 136.0(3) . . . . ?
B1 B6 B10 B5 33.9(3) . . . . ?
B2 B6 B10 B11 -37.3(3) . . . . ?
B1 B6 B10 B11 -102.1(3) . . . . ?
B5 B6 B10 B11 -136.0(3) . . . . ?
B2 B6 B10 B9 59.0(3) . . . . ?
B11 B6 B10 B9 96.3(3) . . . . ?
B1 B6 B10 B9 -5.8(4) . . . . ?
B5 B6 B10 B9 -39.7(3) . . . . ?
B2 B6 B10 S2 -156.9(3) . . . . ?
B11 B6 B10 S2 -119.6(3) . . . . ?
B1 B6 B10 S2 138.3(3) . . . . ?
B5 B6 B10 S2 104.4(3) . . . . ?
C8 B9 B10 B5 -97.0(3) . . . . ?
B4 B9 B10 B5 -36.1(2) . . . . ?
C8 B9 B10 B6 -55.9(3) . . . . ?
B5 B9 B10 B6 41.1(3) . . . . ?
B4 B9 B10 B6 5.0(3) . . . . ?
C8 B9 B10 B11 5.4(3) . . . . ?
B5 B9 B10 B11 102.5(3) . . . . ?
B4 B9 B10 B11 66.4(3) . . . . ?
C8 B9 B10 S2 160.2(2) . . . . ?
B5 B9 B10 S2 -102.8(3) . . . . ?
B4 B9 B10 S2 -138.9(2) . . . . ?
C10 S2 B10 B5 49.3(3) . . . . ?
C9 S2 B10 B5 155.2(3) . . . . ?
C10 S2 B10 B6 -22.2(3) . . . . ?
C9 S2 B10 B6 83.7(3) . . . . ?
C10 S2 B10 B11 -94.5(3) . . . . ?
C9 S2 B10 B11 11.4(4) . . . . ?
C10 S2 B10 B9 117.5(3) . . . . ?
C9 S2 B10 B9 -136.6(3) . . . . ?
C8 C7 B11 B6 61.0(4) . . . . ?
B2 C7 B11 B6 -42.1(2) . . . . ?
B3 C7 B11 B6 -10.1(4) . . . . ?
S1 C7 B11 B6 -153.8(2) . . . . ?
C8 C7 B11 B2 103.0(3) . . . . ?
B3 C7 B11 B2 32.0(3) . . . . ?
S1 C7 B11 B2 -111.7(3) . . . . ?
C8 C7 B11 B10 -0.5(4) . . . . ?
B2 C7 B11 B10 -103.5(3) . . . . ?
B3 C7 B11 B10 -71.5(3) . . . . ?
S1 C7 B11 B10 144.8(2) . . . . ?
B2 B6 B11 C7 43.3(3) . . . . ?
B10 B6 B11 C7 -96.5(3) . . . . ?
B1 B6 B11 C7 4.9(4) . . . . ?
B5 B6 B11 C7 -58.3(3) . . . . ?
B10 B6 B11 B2 -139.7(3) . . . . ?
B1 B6 B11 B2 -38.4(3) . . . . ?
B5 B6 B11 B2 -101.6(3) . . . . ?
B2 B6 B11 B10 139.7(3) . . . . ?
B1 B6 B11 B10 101.3(3) . . . . ?
B5 B6 B11 B10 38.1(2) . . . . ?
B6 B2 B11 C7 -131.0(3) . . . . ?
B3 B2 B11 C7 -29.4(2) . . . . ?
B1 B2 B11 C7 -93.0(3) . . . . ?
C7 B2 B11 B6 131.0(3) . . . . ?
B3 B2 B11 B6 101.6(3) . . . . ?
B1 B2 B11 B6 38.0(3) . . . . ?
C7 B2 B11 B10 95.2(3) . . . . ?
B6 B2 B11 B10 -35.8(3) . . . . ?
B3 B2 B11 B10 65.8(3) . . . . ?
B1 B2 B11 B10 2.2(4) . . . . ?
B5 B10 B11 C7 59.2(3) . . . . ?
B6 B10 B11 C7 99.6(3) . . . . ?
B9 B10 B11 C7 -3.1(3) . . . . ?
S2 B10 B11 C7 -155.1(3) . . . . ?
B5 B10 B11 B6 -40.4(3) . . . . ?
B9 B10 B11 B6 -102.7(3) . . . . ?
S2 B10 B11 B6 105.4(3) . . . . ?
B5 B10 B11 B2 -4.7(4) . . . . ?
B6 B10 B11 B2 35.7(3) . . . . ?
B9 B10 B11 B2 -67.0(3) . . . . ?
S2 B10 B11 B2 141.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.126

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp4a
_database_code_depnum_ccdc_archive 'CCDC 1048359'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H21 B9 O4 S3 W'
_chemical_formula_sum            'C10 H21 B9 O4 S3 W'
_chemical_formula_weight         582.59

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'
W W -0.8490 6.8722 '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                   7.3013(8)
_cell_length_b                   45.559(5)
_cell_length_c                   12.7794(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.404(2)
_cell_angle_gamma                90.00
_cell_volume                     4249.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9337
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.99

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    5.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_process_details   'SADABS-2008/1 (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       'φ and ω 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            79818
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9209
_reflns_number_gt                8502
_reflns_threshold_expression     I>2σ(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) and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0079P)²+18.4199P] where P=(Fo²+2Fc²)/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         9209
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_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
W1 W 0.77291(3) 0.158907(4) 0.660064(14) 0.01766(5) Uani 1 1 d . . .
W1' W 1.26084(3) 0.089098(4) 0.134728(13) 0.01700(5) Uani 1 1 d . . .
S1 S 0.92272(16) 0.11665(3) 0.57071(9) 0.0194(2) Uani 1 1 d . . .
S2 S 0.63084(16) 0.11831(2) 0.76624(8) 0.0176(2) Uani 1 1 d . . .
S3 S 0.99696(16) 0.00106(2) 0.80047(9) 0.0183(2) Uani 1 1 d . . .
O1 O 0.5607(7) 0.20996(9) 0.7664(3) 0.0504(12) Uani 1 1 d . . .
O2 O 0.9766(6) 0.20351(9) 0.5177(3) 0.0446(11) Uani 1 1 d . . .
O3 O 1.1005(8) 0.16770(11) 0.8260(5) 0.0796(19) Uani 1 1 d . . .
O4 O 0.4509(5) 0.16260(8) 0.4914(3) 0.0333(9) Uani 1 1 d . . .
B1 B 0.5748(8) 0.03965(13) 0.5768(5) 0.0259(12) Uani 1 1 d . . .
H1 H 0.4757 0.0299 0.5269 0.031 Uiso 1 1 d R . .
B2 B 0.7693(8) 0.05663(12) 0.5276(4) 0.0209(11) Uani 1 1 d . . .
H2 H 0.7881 0.0577 0.4465 0.025 Uiso 1 1 d R . .
B3 B 0.6042(7) 0.07844(11) 0.5877(4) 0.0184(10) Uani 1 1 d . . .
H3 H 0.5232 0.0937 0.5460 0.022 Uiso 1 1 d R . .
B4 B 0.5170(7) 0.05834(11) 0.6941(4) 0.0205(11) Uani 1 1 d . . .
H4 H 0.3804 0.0607 0.7165 0.025 Uiso 1 1 d R . .
B5 B 0.6345(7) 0.02508(12) 0.7027(4) 0.0229(11) Uani 1 1 d . . .
H5 H 0.5697 0.0063 0.7314 0.027 Uiso 1 1 d R . .
B6 B 0.7954(8) 0.02361(11) 0.5995(4) 0.0211(11) Uani 1 1 d . . .
H6 H 0.8332 0.0038 0.5641 0.025 Uiso 1 1 d R . .
B9 B 0.7027(7) 0.05428(10) 0.7869(4) 0.0160(10) Uani 1 1 d . . .
H9 H 0.6550 0.0584 0.8623 0.019 Uiso 1 1 d R . .
B10 B 0.8725(7) 0.03182(11) 0.7291(4) 0.0164(10) Uani 1 1 d . . .
B11 B 0.9604(7) 0.05326(11) 0.6193(4) 0.0171(10) Uani 1 1 d . . .
H11 H 1.0922 0.0490 0.5920 0.021 Uiso 1 1 d R . .
C1 C 0.6412(8) 0.19112(11) 0.7292(4) 0.0314(12) Uani 1 1 d . . .
C2 C 0.8994(7) 0.18741(11) 0.5707(4) 0.0264(11) Uani 1 1 d . . .
C3 C 0.9842(9) 0.16352(13) 0.7673(5) 0.0445(16) Uani 1 1 d . . .
C4 C 0.5674(7) 0.15970(10) 0.5532(4) 0.0212(10) Uani 1 1 d . . .
C5 C 1.1572(7) 0.11495(12) 0.6177(5) 0.0371(14) Uani 1 1 d . . .
H5A H 1.2228 0.0999 0.5788 0.056 Uiso 1 1 calc R . .
H5B H 1.1602 0.1100 0.6924 0.056 Uiso 1 1 calc R . .
H5C H 1.2160 0.1340 0.6075 0.056 Uiso 1 1 calc R . .
C6 C 0.7429(8) 0.11702(12) 0.8937(3) 0.0298(12) Uani 1 1 d . . .
H6A H 0.6858 0.1018 0.9362 0.045 Uiso 1 1 calc R . .
H6B H 0.7307 0.1361 0.9282 0.045 Uiso 1 1 calc R . .
H6C H 0.8730 0.1125 0.8858 0.045 Uiso 1 1 calc R . .
C7 C 0.8328(6) 0.08256(10) 0.6194(3) 0.0162(9) Uani 1 1 d . . .
C8 C 0.6966(6) 0.08311(9) 0.7129(3) 0.0154(9) Uani 1 1 d . . .
C9 C 1.1435(7) 0.01957(11) 0.8946(4) 0.0287(11) Uani 1 1 d . . .
H9A H 1.2228 0.0052 0.9304 0.043 Uiso 1 1 calc R . .
H9B H 1.0683 0.0296 0.9460 0.043 Uiso 1 1 calc R . .
H9C H 1.2191 0.0340 0.8586 0.043 Uiso 1 1 calc R . .
C10 C 1.1619(7) -0.01205(11) 0.7104(4) 0.0275(11) Uani 1 1 d . . .
H10A H 1.2452 -0.0258 0.7463 0.041 Uiso 1 1 calc R . .
H10D H 1.2322 0.0045 0.6837 0.041 Uiso 1 1 calc R . .
H10B H 1.0988 -0.0220 0.6520 0.041 Uiso 1 1 calc R . .
S1' S 1.12854(15) 0.13787(2) 0.19053(8) 0.0163(2) Uani 1 1 d . . .
S2' S 1.55884(16) 0.11711(2) 0.16708(9) 0.0187(2) Uani 1 1 d . . .
S3' S 1.55765(17) 0.23164(3) 0.39918(9) 0.0235(2) Uani 1 1 d . . .
O1' O 1.4633(5) 0.03104(8) 0.0755(3) 0.0324(8) Uani 1 1 d . . .
O2' O 0.8751(5) 0.06073(8) 0.0969(3) 0.0305(8) Uani 1 1 d . . .
O3' O 1.2326(6) 0.06069(9) 0.3611(3) 0.0411(10) Uani 1 1 d . . .
O4' O 1.2248(5) 0.09998(8) -0.1095(3) 0.0324(9) Uani 1 1 d . . .
C1' C 1.3889(7) 0.05232(11) 0.0967(4) 0.0236(10) Uani 1 1 d . . .
C2' C 1.0188(7) 0.07114(10) 0.1116(4) 0.0214(10) Uani 1 1 d . . .
C3' C 1.2497(7) 0.07253(11) 0.2820(4) 0.0260(11) Uani 1 1 d . . .
C4' C 1.2459(7) 0.09819(10) -0.0199(4) 0.0204(10) Uani 1 1 d . . .
C5' C 1.1155(7) 0.13631(11) 0.3319(3) 0.0228(10) Uani 1 1 d . . .
H5'A H 1.0636 0.1547 0.3578 0.034 Uiso 1 1 calc R . .
H5'B H 1.2386 0.1335 0.3626 0.034 Uiso 1 1 calc R . .
H5'C H 1.0371 0.1199 0.3518 0.034 Uiso 1 1 calc R . .
C6' C 1.6312(7) 0.10912(11) 0.3004(4) 0.0271(11) Uani 1 1 d . . .
H6'A H 1.7320 0.1222 0.3212 0.041 Uiso 1 1 calc R . .
H6'B H 1.6726 0.0887 0.3052 0.041 Uiso 1 1 calc R . .
H6'C H 1.5281 0.1121 0.3469 0.041 Uiso 1 1 calc R . .
C7' C 1.3013(6) 0.16584(9) 0.1813(3) 0.0162(9) Uani 1 1 d . . .
C8' C 1.5071(6) 0.15547(10) 0.1751(3) 0.0170(9) Uani 1 1 d . . .
C9' C 1.3424(8) 0.24516(15) 0.4411(5) 0.0487(17) Uani 1 1 d . . .
H9'A H 1.3623 0.2591 0.4988 0.073 Uiso 1 1 calc R . .
H9'B H 1.2674 0.2287 0.4650 0.073 Uiso 1 1 calc R . .
H9'C H 1.2791 0.2551 0.3826 0.073 Uiso 1 1 calc R . .
C10' C 1.6534(11) 0.26406(15) 0.3446(5) 0.057(2) Uani 1 1 d . . .
H10C H 1.6608 0.2794 0.3982 0.086 Uiso 1 1 calc R . .
H10F H 1.5755 0.2708 0.2858 0.086 Uiso 1 1 calc R . .
H10G H 1.7765 0.2598 0.3198 0.086 Uiso 1 1 calc R . .
B1' B 1.4735(8) 0.20591(12) 0.0569(4) 0.0233(12) Uani 1 1 d . . .
H1' H 1.4893 0.2174 -0.0135 0.028 Uiso 1 1 d R . .
B2' B 1.2539(8) 0.19614(12) 0.1036(4) 0.0228(11) Uani 1 1 d . . .
H2' H 1.1323 0.2007 0.0611 0.027 Uiso 1 1 d R . .
B3' B 1.4053(7) 0.16885(12) 0.0607(4) 0.0190(11) Uani 1 1 d . . .
H3' H 1.3753 0.1564 -0.0068 0.023 Uiso 1 1 d R . .
B4' B 1.6312(8) 0.17907(12) 0.0980(4) 0.0209(11) Uani 1 1 d . . .
H4' H 1.7430 0.1736 0.0518 0.025 Uiso 1 1 d R . .
B5' B 1.6230(8) 0.21189(12) 0.1690(4) 0.0202(11) Uani 1 1 d . . .
H5' H 1.7323 0.2269 0.1684 0.024 Uiso 1 1 d R . .
B6' B 1.3826(8) 0.22316(12) 0.1703(4) 0.0223(11) Uani 1 1 d . . .
H6' H 1.3404 0.2452 0.1692 0.027 Uiso 1 1 d R . .
B9' B 1.6441(8) 0.17812(12) 0.2384(4) 0.0197(11) Uani 1 1 d . . .
H9' H 1.7604 0.1713 0.2819 0.024 Uiso 1 1 d R . .
B10' B 1.4930(8) 0.20776(12) 0.2826(4) 0.0185(10) Uani 1 1 d . . .
B11' B 1.2662(7) 0.19639(11) 0.2430(4) 0.0188(11) Uani 1 1 d . . .
H11' H 1.1570 0.1955 0.2949 0.023 Uiso 1 1 d R . .
H10 H 0.957(8) 0.0514(12) 0.729(4) 0.034(15) Uiso 1 1 d . . .
H10' H 1.505(9) 0.1848(14) 0.310(5) 0.052(19) Uiso 1 1 d . . .


_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
W1 C2 1.974(5) . ?
W1 C1 1.975(5) . ?
W1 C4 2.004(5) . ?
W1 C3 2.049(6) . ?
W1 S1 2.5036(12) . ?
W1 S2 2.5311(11) . ?
W1' C2' 1.963(5) . ?
W1' C1' 1.985(5) . ?
W1' C4' 2.020(5) . ?
W1' C3' 2.031(5) . ?
W1' S1' 2.5323(11) . ?
W1' S2' 2.5474(12) . ?
S1 C5 1.802(5) . ?
S1 C7 1.803(4) . ?
S2 C6 1.805(5) . ?
S2 C8 1.812(4) . ?
S3 C10 1.789(5) . ?
S3 C9 1.800(5) . ?
S3 B10 1.892(5) . ?
O1 C1 1.150(6) . ?
O2 C2 1.155(6) . ?
O3 C3 1.136(7) . ?
O4 C4 1.154(6) . ?
B1 B2 1.747(8) . ?
B1 B4 1.784(8) . ?
B1 B5 1.785(8) . ?
B1 B3 1.785(8) . ?
B1 B6 1.786(8) . ?
B1 H1 1.0499 . ?
B2 C7 1.720(7) . ?
B2 B3 1.753(7) . ?
B2 B6 1.771(7) . ?
B2 B11 1.806(7) . ?
B2 H2 1.0500 . ?
B3 C7 1.718(7) . ?
B3 C8 1.734(6) . ?
B3 B4 1.771(7) . ?
B3 H3 1.0498 . ?
B4 C8 1.742(7) . ?
B4 B5 1.744(8) . ?
B4 B9 1.789(7) . ?
B4 H4 1.0500 . ?
B5 B9 1.774(7) . ?
B5 B10 1.788(7) . ?
B5 B6 1.789(8) . ?
B5 H5 1.0500 . ?
B6 B10 1.776(7) . ?
B6 B11 1.824(8) . ?
B6 H6 1.0501 . ?
B9 C8 1.619(6) . ?
B9 B10 1.782(7) . ?
B9 H9 1.0499 . ?
B10 B11 1.839(7) . ?
B10 H10 1.08(6) . ?
B11 C7 1.628(6) . ?
B11 H11 1.0500 . ?
B11 H10 1.41(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.573(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10B 0.9800 . ?
S1' C7' 1.799(4) . ?
S1' C5' 1.813(4) . ?
S2' C8' 1.792(4) . ?
S2' C6' 1.808(5) . ?
S3' C9' 1.783(6) . ?
S3' C10' 1.783(6) . ?
S3' B10' 1.895(5) . ?
O1' C1' 1.147(6) . ?
O2' C2' 1.163(6) . ?
O3' C3' 1.155(6) . ?
O4' C4' 1.154(6) . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' C8' 1.579(6) . ?
C7' B11' 1.623(7) . ?
C7' B2' 1.730(7) . ?
C7' B3' 1.741(6) . ?
C8' B9' 1.637(7) . ?
C8' B4' 1.730(7) . ?
C8' B3' 1.735(7) . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10C 0.9800 . ?
C10' H10F 0.9800 . ?
C10' H10G 0.9800 . ?
B1' B4' 1.751(8) . ?
B1' B3' 1.761(8) . ?
B1' B2' 1.781(8) . ?
B1' B6' 1.790(7) . ?
B1' B5' 1.799(8) . ?
B1' H1' 1.0499 . ?
B2' B6' 1.757(8) . ?
B2' B3' 1.760(8) . ?
B2' B11' 1.782(7) . ?
B2' H2' 1.0500 . ?
B3' B4' 1.768(8) . ?
B3' H3' 1.0500 . ?
B4' B5' 1.750(7) . ?
B4' B9' 1.795(7) . ?
B4' H4' 1.0500 . ?
B5' B10' 1.764(7) . ?
B5' B9' 1.781(8) . ?
B5' B6' 1.830(8) . ?
B5' H5' 1.0502 . ?
B6' B11' 1.764(7) . ?
B6' B10' 1.774(7) . ?
B6' H6' 1.0503 . ?
B9' B10' 1.841(8) . ?
B9' H9' 1.0500 . ?
B9' H10' 1.41(6) . ?
B10' B11' 1.796(8) . ?
B10' H10' 1.11(6) . ?
B11' H11' 1.0500 . ?

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
C2 W1 C1 90.6(2) . . ?
C2 W1 C4 87.0(2) . . ?
C1 W1 C4 85.8(2) . . ?
C2 W1 C3 87.9(2) . . ?
C1 W1 C3 89.5(3) . . ?
C4 W1 C3 173.0(2) . . ?
C2 W1 S1 91.50(15) . . ?
C1 W1 S1 176.74(17) . . ?
C4 W1 S1 91.80(13) . . ?
C3 W1 S1 93.08(19) . . ?
C2 W1 S2 174.10(15) . . ?
C1 W1 S2 95.32(16) . . ?
C4 W1 S2 93.93(13) . . ?
C3 W1 S2 91.61(18) . . ?
S1 W1 S2 82.65(4) . . ?
C2' W1' C1' 92.23(19) . . ?
C2' W1' C4' 84.91(19) . . ?
C1' W1' C4' 87.01(19) . . ?
C2' W1' C3' 85.90(19) . . ?
C1' W1' C3' 86.7(2) . . ?
C4' W1' C3' 168.67(19) . . ?
C2' W1' S1' 93.44(14) . . ?
C1' W1' S1' 174.18(14) . . ?
C4' W1' S1' 94.81(13) . . ?
C3' W1' S1' 92.35(15) . . ?
C2' W1' S2' 174.45(14) . . ?
C1' W1' S2' 93.27(14) . . ?
C4' W1' S2' 94.68(14) . . ?
C3' W1' S2' 95.11(14) . . ?
S1' W1' S2' 81.08(4) . . ?
C5 S1 C7 101.5(2) . . ?
C5 S1 W1 107.6(2) . . ?
C7 S1 W1 109.77(14) . . ?
C6 S2 C8 101.1(2) . . ?
C6 S2 W1 108.95(19) . . ?
C8 S2 W1 109.21(14) . . ?
C10 S3 C9 100.8(3) . . ?
C10 S3 B10 105.1(2) . . ?
C9 S3 B10 104.2(2) . . ?
B2 B1 B4 107.6(4) . . ?
B2 B1 B5 107.8(4) . . ?
B4 B1 B5 58.5(3) . . ?
B2 B1 B3 59.5(3) . . ?
B4 B1 B3 59.5(3) . . ?
B5 B1 B3 105.7(4) . . ?
B2 B1 B6 60.1(3) . . ?
B4 B1 B6 106.8(4) . . ?
B5 B1 B6 60.1(3) . . ?
B3 B1 B6 106.6(4) . . ?
B2 B1 H1 121.5 . . ?
B4 B1 H1 122.5 . . ?
B5 B1 H1 122.7 . . ?
B3 B1 H1 123.0 . . ?
B6 B1 H1 122.1 . . ?
C7 B2 B1 105.5(4) . . ?
C7 B2 B3 59.3(3) . . ?
B1 B2 B3 61.3(3) . . ?
C7 B2 B6 101.9(3) . . ?
B1 B2 B6 61.0(3) . . ?
B3 B2 B6 108.7(4) . . ?
C7 B2 B11 54.9(3) . . ?
B1 B2 B11 110.6(4) . . ?
B3 B2 B11 107.0(3) . . ?
B6 B2 B11 61.3(3) . . ?
C7 B2 H2 127.0 . . ?
B1 B2 H2 120.1 . . ?
B3 B2 H2 120.9 . . ?
B6 B2 H2 122.4 . . ?
B11 B2 H2 121.8 . . ?
C7 B3 C8 54.2(2) . . ?
C7 B3 B2 59.4(3) . . ?
C8 B3 B2 102.6(4) . . ?
C7 B3 B4 104.0(3) . . ?
C8 B3 B4 59.6(3) . . ?
B2 B3 B4 107.9(4) . . ?
C7 B3 B1 104.0(4) . . ?
C8 B3 B1 103.7(4) . . ?
B2 B3 B1 59.2(3) . . ?
B4 B3 B1 60.2(3) . . ?
C7 B3 H3 125.4 . . ?
C8 B3 H3 126.1 . . ?
B2 B3 H3 122.6 . . ?
B4 B3 H3 121.5 . . ?
B1 B3 H3 123.4 . . ?
C8 B4 B5 100.7(4) . . ?
C8 B4 B3 59.1(3) . . ?
B5 B4 B3 108.2(4) . . ?
C8 B4 B1 103.4(4) . . ?
B5 B4 B1 60.8(3) . . ?
B3 B4 B1 60.3(3) . . ?
C8 B4 B9 54.6(3) . . ?
B5 B4 B9 60.3(3) . . ?
B3 B4 B9 106.3(4) . . ?
B1 B4 B9 108.5(4) . . ?
C8 B4 H4 127.7 . . ?
B5 B4 H4 122.9 . . ?
B3 B4 H4 121.2 . . ?
B1 B4 H4 121.6 . . ?
B9 B4 H4 122.7 . . ?
B4 B5 B9 61.1(3) . . ?
B4 B5 B1 60.7(3) . . ?
B9 B5 B1 109.1(4) . . ?
B4 B5 B10 109.7(4) . . ?
B9 B5 B10 60.0(3) . . ?
B1 B5 B10 108.7(4) . . ?
B4 B5 B6 108.5(4) . . ?
B9 B5 B6 107.2(4) . . ?
B1 B5 B6 60.0(3) . . ?
B10 B5 B6 59.5(3) . . ?
B4 B5 H5 120.4 . . ?
B9 B5 H5 121.5 . . ?
B1 B5 H5 121.1 . . ?
B10 B5 H5 121.2 . . ?
B6 B5 H5 122.4 . . ?
B2 B6 B10 109.4(4) . . ?
B2 B6 B1 58.8(3) . . ?
B10 B6 B1 109.3(4) . . ?
B2 B6 B5 106.6(4) . . ?
B10 B6 B5 60.2(3) . . ?
B1 B6 B5 59.9(3) . . ?
B2 B6 B11 60.3(3) . . ?
B10 B6 B11 61.4(3) . . ?
B1 B6 B11 108.0(4) . . ?
B5 B6 B11 108.3(3) . . ?
B2 B6 H6 122.2 . . ?
B10 B6 H6 120.1 . . ?
B1 B6 H6 121.9 . . ?
B5 B6 H6 122.3 . . ?
B11 B6 H6 121.1 . . ?
C8 B9 B5 104.5(4) . . ?
C8 B9 B10 103.5(3) . . ?
B5 B9 B10 60.4(3) . . ?
C8 B9 B4 61.3(3) . . ?
B5 B9 B4 58.6(3) . . ?
B10 B9 B4 108.0(4) . . ?
C8 B9 H9 112.7 . . ?
B5 B9 H9 126.6 . . ?
B10 B9 H9 137.2 . . ?
B4 B9 H9 109.1 . . ?
B6 B10 B9 107.4(4) . . ?
B6 B10 B5 60.2(3) . . ?
B9 B10 B5 59.6(3) . . ?
B6 B10 B11 60.6(3) . . ?
B9 B10 B11 105.7(3) . . ?
B5 B10 B11 107.6(4) . . ?
B6 B10 S3 115.5(3) . . ?
B9 B10 S3 123.8(3) . . ?
B5 B10 S3 114.6(3) . . ?
B11 B10 S3 126.1(3) . . ?
B6 B10 H10 110(3) . . ?
B9 B10 H10 86(3) . . ?
B5 B10 H10 134(3) . . ?
B11 B10 H10 50(3) . . ?
S3 B10 H10 110(3) . . ?
C7 B11 B2 59.8(3) . . ?
C7 B11 B6 103.4(4) . . ?
B2 B11 B6 58.4(3) . . ?
C7 B11 B10 103.0(3) . . ?
B2 B11 B10 105.1(4) . . ?
B6 B11 B10 58.0(3) . . ?
C7 B11 H11 133.0 . . ?
B2 B11 H11 120.0 . . ?
B6 B11 H11 115.1 . . ?
B10 B11 H11 119.7 . . ?
C7 B11 H10 91(2) . . ?
B2 B11 H10 128(2) . . ?
B6 B11 H10 94(2) . . ?
B10 B11 H10 36(2) . . ?
H11 B11 H10 111.1 . . ?
O1 C1 W1 177.7(5) . . ?
O2 C2 W1 178.2(5) . . ?
O3 C3 W1 176.2(5) . . ?
O4 C4 W1 174.4(4) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 B11 112.7(3) . . ?
C8 C7 B3 63.4(3) . . ?
B11 C7 B3 117.6(4) . . ?
C8 C7 B2 111.3(4) . . ?
B11 C7 B2 65.2(3) . . ?
B3 C7 B2 61.3(3) . . ?
C8 C7 S1 119.4(3) . . ?
B11 C7 S1 119.5(3) . . ?
B3 C7 S1 111.9(3) . . ?
B2 C7 S1 116.8(3) . . ?
C7 C8 B9 115.0(4) . . ?
C7 C8 B3 62.4(3) . . ?
B9 C8 B3 116.3(4) . . ?
C7 C8 B4 111.9(3) . . ?
B9 C8 B4 64.2(3) . . ?
B3 C8 B4 61.3(3) . . ?
C7 C8 S2 118.6(3) . . ?
B9 C8 S2 120.1(3) . . ?
B3 C8 S2 110.8(3) . . ?
B4 C8 S2 114.8(3) . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10D 109.5 . . ?
H10A C10 H10D 109.5 . . ?
S3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10D C10 H10B 109.5 . . ?
C7' S1' C5' 98.5(2) . . ?
C7' S1' W1' 109.29(15) . . ?
C5' S1' W1' 106.02(17) . . ?
C8' S2' C6' 101.5(2) . . ?
C8' S2' W1' 108.50(15) . . ?
C6' S2' W1' 106.30(17) . . ?
C9' S3' C10' 100.9(4) . . ?
C9' S3' B10' 103.3(3) . . ?
C10' S3' B10' 105.1(2) . . ?
O1' C1' W1' 179.4(4) . . ?
O2' C2' W1' 179.2(4) . . ?
O3' C3' W1' 172.7(4) . . ?
O4' C4' W1' 171.0(4) . . ?
S1' C5' H5'A 109.5 . . ?
S1' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
S1' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
S2' C6' H6'A 109.5 . . ?
S2' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
S2' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C8' C7' B11' 116.3(4) . . ?
C8' C7' B2' 112.8(4) . . ?
B11' C7' B2' 64.1(3) . . ?
C8' C7' B3' 62.8(3) . . ?
B11' C7' B3' 116.1(3) . . ?
B2' C7' B3' 60.9(3) . . ?
C8' C7' S1' 117.4(3) . . ?
B11' C7' S1' 117.2(3) . . ?
B2' C7' S1' 118.2(3) . . ?
B3' C7' S1' 115.8(3) . . ?
C7' C8' B9' 110.9(4) . . ?
C7' C8' B4' 110.8(4) . . ?
B9' C8' B4' 64.3(3) . . ?
C7' C8' B3' 63.2(3) . . ?
B9' C8' B3' 116.0(4) . . ?
B4' C8' B3' 61.4(3) . . ?
C7' C8' S2' 119.8(3) . . ?
B9' C8' S2' 121.1(3) . . ?
B4' C8' S2' 117.3(3) . . ?
B3' C8' S2' 112.4(3) . . ?
S3' C9' H9'A 109.5 . . ?
S3' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
S3' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
S3' C10' H10C 109.5 . . ?
S3' C10' H10F 109.5 . . ?
H10C C10' H10F 109.5 . . ?
S3' C10' H10G 109.5 . . ?
H10C C10' H10G 109.5 . . ?
H10F C10' H10G 109.5 . . ?
B4' B1' B3' 60.5(3) . . ?
B4' B1' B2' 108.4(4) . . ?
B3' B1' B2' 59.6(3) . . ?
B4' B1' B6' 108.6(4) . . ?
B3' B1' B6' 106.7(4) . . ?
B2' B1' B6' 58.9(3) . . ?
B4' B1' B5' 59.1(3) . . ?
B3' B1' B5' 106.9(4) . . ?
B2' B1' B5' 107.8(4) . . ?
B6' B1' B5' 61.3(3) . . ?
B4' B1' H1' 121.3 . . ?
B3' B1' H1' 122.5 . . ?
B2' B1' H1' 122.0 . . ?
B6' B1' H1' 121.7 . . ?
B5' B1' H1' 122.0 . . ?
C7' B2' B6' 100.6(4) . . ?
C7' B2' B3' 59.8(3) . . ?
B6' B2' B3' 108.3(4) . . ?
C7' B2' B1' 102.9(4) . . ?
B6' B2' B1' 60.8(3) . . ?
B3' B2' B1' 59.7(3) . . ?
C7' B2' B11' 55.0(3) . . ?
B6' B2' B11' 59.8(3) . . ?
B3' B2' B11' 107.4(4) . . ?
B1' B2' B11' 108.0(4) . . ?
C7' B2' H2' 127.6 . . ?
B6' B2' H2' 123.1 . . ?
B3' B2' H2' 120.6 . . ?
B1' B2' H2' 122.3 . . ?
B11' B2' H2' 122.4 . . ?
C8' B3' C7' 54.0(2) . . ?
C8' B3' B2' 104.2(3) . . ?
C7' B3' B2' 59.3(3) . . ?
C8' B3' B1' 104.1(4) . . ?
C7' B3' B1' 103.3(3) . . ?
B2' B3' B1' 60.8(3) . . ?
C8' B3' B4' 59.2(3) . . ?
C7' B3' B4' 101.9(3) . . ?
B2' B3' B4' 108.6(4) . . ?
B1' B3' B4' 59.5(3) . . ?
C8' B3' H3' 125.4 . . ?
C7' B3' H3' 126.7 . . ?
B2' B3' H3' 121.1 . . ?
B1' B3' H3' 123.2 . . ?
B4' B3' H3' 122.5 . . ?
C8' B4' B5' 102.2(3) . . ?
C8' B4' B1' 104.8(4) . . ?
B5' B4' B1' 61.8(3) . . ?
C8' B4' B3' 59.5(3) . . ?
B5' B4' B3' 108.7(4) . . ?
B1' B4' B3' 60.1(3) . . ?
C8' B4' B9' 55.3(3) . . ?
B5' B4' B9' 60.3(3) . . ?
B1' B4' B9' 109.5(4) . . ?
B3' B4' B9' 106.8(4) . . ?
C8' B4' H4' 126.7 . . ?
B5' B4' H4' 122.2 . . ?
B1' B4' H4' 120.8 . . ?
B3' B4' H4' 121.2 . . ?
B9' B4' H4' 122.3 . . ?
B4' B5' B10' 111.2(4) . . ?
B4' B5' B9' 61.1(3) . . ?
B10' B5' B9' 62.6(3) . . ?
B4' B5' B1' 59.1(3) . . ?
B10' B5' B1' 108.1(4) . . ?
B9' B5' B1' 108.0(4) . . ?
B4' B5' B6' 106.8(4) . . ?
B10' B5' B6' 59.1(3) . . ?
B9' B5' B6' 108.0(4) . . ?
B1' B5' B6' 59.1(3) . . ?
B4' B5' H5' 121.1 . . ?
B10' B5' H5' 119.9 . . ?
B9' B5' H5' 120.5 . . ?
B1' B5' H5' 122.6 . . ?
B6' B5' H5' 123.2 . . ?
B2' B6' B11' 60.8(3) . . ?
B2' B6' B10' 110.0(4) . . ?
B11' B6' B10' 61.0(3) . . ?
B2' B6' B1' 60.3(3) . . ?
B11' B6' B1' 108.4(4) . . ?
B10' B6' B1' 108.1(4) . . ?
B2' B6' B5' 107.5(4) . . ?
B11' B6' B5' 106.6(4) . . ?
B10' B6' B5' 58.6(3) . . ?
B1' B6' B5' 59.6(3) . . ?
B2' B6' H6' 120.7 . . ?
B11' B6' H6' 121.5 . . ?
B10' B6' H6' 121.0 . . ?
B1' B6' H6' 121.6 . . ?
B5' B6' H6' 123.3 . . ?
C8' B9' B5' 104.7(4) . . ?
C8' B9' B4' 60.3(3) . . ?
B5' B9' B4' 58.6(3) . . ?
C8' B9' B10' 104.5(4) . . ?
B5' B9' B10' 58.3(3) . . ?
B4' B9' B10' 105.8(4) . . ?
C8' B9' H9' 123.5 . . ?
B5' B9' H9' 125.2 . . ?
B4' B9' H9' 123.9 . . ?
B10' B9' H9' 122.4 . . ?
C8' B9' H10' 91(3) . . ?
B5' B9' H10' 95(3) . . ?
B4' B9' H10' 128(3) . . ?
B10' B9' H10' 37(3) . . ?
H9' B9' H10' 107.7 . . ?
B5' B10' B6' 62.3(3) . . ?
B5' B10' B11' 108.0(4) . . ?
B6' B10' B11' 59.2(3) . . ?
B5' B10' B9' 59.2(3) . . ?
B6' B10' B9' 107.8(3) . . ?
B11' B10' B9' 104.9(3) . . ?
B5' B10' S3' 117.2(3) . . ?
B6' B10' S3' 120.6(3) . . ?
B11' B10' S3' 126.6(3) . . ?
B9' B10' S3' 121.5(3) . . ?
B5' B10' H10' 109(3) . . ?
B6' B10' H10' 131(3) . . ?
B11' B10' H10' 83(3) . . ?
B9' B10' H10' 50(3) . . ?
S3' B10' H10' 106(3) . . ?
C7' B11' B6' 104.6(4) . . ?
C7' B11' B2' 60.9(3) . . ?
B6' B11' B2' 59.4(3) . . ?
C7' B11' B10' 103.2(4) . . ?
B6' B11' B10' 59.8(3) . . ?
B2' B11' B10' 107.9(4) . . ?
C7' B11' H11' 113.8 . . ?
B6' B11' H11' 138.0 . . ?
B2' B11' H11' 127.6 . . ?
B10' B11' H11' 122.9 . . ?

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
C2 W1 S1 C5 75.3(2) . . . . ?
C1 W1 S1 C5 -156(3) . . . . ?
C4 W1 S1 C5 162.4(2) . . . . ?
C3 W1 S1 C5 -12.7(3) . . . . ?
S2 W1 S1 C5 -103.91(19) . . . . ?
C2 W1 S1 C7 -175.0(2) . . . . ?
C1 W1 S1 C7 -46(3) . . . . ?
C4 W1 S1 C7 -88.0(2) . . . . ?
C3 W1 S1 C7 97.0(2) . . . . ?
S2 W1 S1 C7 5.74(16) . . . . ?
C2 W1 S2 C6 97.2(15) . . . . ?
C1 W1 S2 C6 -78.1(3) . . . . ?
C4 W1 S2 C6 -164.2(2) . . . . ?
C3 W1 S2 C6 11.6(3) . . . . ?
S1 W1 S2 C6 104.47(19) . . . . ?
C2 W1 S2 C8 -12.4(15) . . . . ?
C1 W1 S2 C8 172.3(2) . . . . ?
C4 W1 S2 C8 86.2(2) . . . . ?
C3 W1 S2 C8 -98.0(2) . . . . ?
S1 W1 S2 C8 -5.08(16) . . . . ?
B4 B1 B2 C7 4.5(5) . . . . ?
B5 B1 B2 C7 -57.2(4) . . . . ?
B3 B1 B2 C7 40.9(3) . . . . ?
B6 B1 B2 C7 -95.2(4) . . . . ?
B4 B1 B2 B3 -36.4(3) . . . . ?
B5 B1 B2 B3 -98.1(4) . . . . ?
B6 B1 B2 B3 -136.1(4) . . . . ?
B4 B1 B2 B6 99.7(4) . . . . ?
B5 B1 B2 B6 38.0(3) . . . . ?
B3 B1 B2 B6 136.1(4) . . . . ?
B4 B1 B2 B11 62.3(5) . . . . ?
B5 B1 B2 B11 0.6(5) . . . . ?
B3 B1 B2 B11 98.7(4) . . . . ?
B6 B1 B2 B11 -37.4(3) . . . . ?
B1 B2 B3 C7 132.8(4) . . . . ?
B6 B2 B3 C7 93.0(4) . . . . ?
B11 B2 B3 C7 28.2(3) . . . . ?
C7 B2 B3 C8 -34.2(3) . . . . ?
B1 B2 B3 C8 98.6(4) . . . . ?
B6 B2 B3 C8 58.8(4) . . . . ?
B11 B2 B3 C8 -5.9(5) . . . . ?
C7 B2 B3 B4 -95.9(4) . . . . ?
B1 B2 B3 B4 36.8(4) . . . . ?
B6 B2 B3 B4 -3.0(5) . . . . ?
B11 B2 B3 B4 -67.7(5) . . . . ?
C7 B2 B3 B1 -132.8(4) . . . . ?
B6 B2 B3 B1 -39.8(4) . . . . ?
B11 B2 B3 B1 -104.6(4) . . . . ?
B2 B1 B3 C7 -40.6(3) . . . . ?
B4 B1 B3 C7 98.3(4) . . . . ?
B5 B1 B3 C7 61.1(4) . . . . ?
B6 B1 B3 C7 -1.8(5) . . . . ?
B2 B1 B3 C8 -96.6(4) . . . . ?
B4 B1 B3 C8 42.3(3) . . . . ?
B5 B1 B3 C8 5.1(5) . . . . ?
B6 B1 B3 C8 -57.8(4) . . . . ?
B4 B1 B3 B2 138.9(4) . . . . ?
B5 B1 B3 B2 101.7(4) . . . . ?
B6 B1 B3 B2 38.8(4) . . . . ?
B2 B1 B3 B4 -138.9(4) . . . . ?
B5 B1 B3 B4 -37.2(4) . . . . ?
B6 B1 B3 B4 -100.1(4) . . . . ?
C7 B3 B4 C8 32.4(3) . . . . ?
B2 B3 B4 C8 94.3(4) . . . . ?
B1 B3 B4 C8 130.7(4) . . . . ?
C7 B3 B4 B5 -59.4(4) . . . . ?
C8 B3 B4 B5 -91.9(4) . . . . ?
B2 B3 B4 B5 2.5(5) . . . . ?
B1 B3 B4 B5 38.8(4) . . . . ?
C7 B3 B4 B1 -98.3(4) . . . . ?
C8 B3 B4 B1 -130.7(4) . . . . ?
B2 B3 B4 B1 -36.4(4) . . . . ?
C7 B3 B4 B9 4.0(4) . . . . ?
C8 B3 B4 B9 -28.4(3) . . . . ?
B2 B3 B4 B9 65.9(4) . . . . ?
B1 B3 B4 B9 102.3(4) . . . . ?
B2 B1 B4 C8 -5.5(5) . . . . ?
B5 B1 B4 C8 95.0(4) . . . . ?
B3 B1 B4 C8 -42.0(3) . . . . ?
B6 B1 B4 C8 57.7(4) . . . . ?
B2 B1 B4 B5 -100.5(4) . . . . ?
B3 B1 B4 B5 -136.9(4) . . . . ?
B6 B1 B4 B5 -37.2(4) . . . . ?
B2 B1 B4 B3 36.4(4) . . . . ?
B5 B1 B4 B3 136.9(4) . . . . ?
B6 B1 B4 B3 99.7(4) . . . . ?
B2 B1 B4 B9 -62.2(5) . . . . ?
B5 B1 B4 B9 38.2(3) . . . . ?
B3 B1 B4 B9 -98.7(4) . . . . ?
B6 B1 B4 B9 1.0(5) . . . . ?
C8 B4 B5 B9 38.0(3) . . . . ?
B3 B4 B5 B9 98.9(4) . . . . ?
B1 B4 B5 B9 137.5(4) . . . . ?
C8 B4 B5 B1 -99.5(4) . . . . ?
B3 B4 B5 B1 -38.6(4) . . . . ?
B9 B4 B5 B1 -137.5(4) . . . . ?
C8 B4 B5 B10 1.5(5) . . . . ?
B3 B4 B5 B10 62.3(5) . . . . ?
B1 B4 B5 B10 101.0(4) . . . . ?
B9 B4 B5 B10 -36.5(3) . . . . ?
C8 B4 B5 B6 -61.9(4) . . . . ?
B3 B4 B5 B6 -1.0(5) . . . . ?
B1 B4 B5 B6 37.6(4) . . . . ?
B9 B4 B5 B6 -99.9(4) . . . . ?
B2 B1 B5 B4 100.1(4) . . . . ?
B3 B1 B5 B4 37.7(4) . . . . ?
B6 B1 B5 B4 138.1(4) . . . . ?
B2 B1 B5 B9 61.3(5) . . . . ?
B4 B1 B5 B9 -38.8(4) . . . . ?
B3 B1 B5 B9 -1.1(5) . . . . ?
B6 B1 B5 B9 99.3(4) . . . . ?
B2 B1 B5 B10 -2.5(5) . . . . ?
B4 B1 B5 B10 -102.6(4) . . . . ?
B3 B1 B5 B10 -64.9(5) . . . . ?
B6 B1 B5 B10 35.5(4) . . . . ?
B2 B1 B5 B6 -38.0(4) . . . . ?
B4 B1 B5 B6 -138.1(4) . . . . ?
B3 B1 B5 B6 -100.4(4) . . . . ?
C7 B2 B6 B10 0.0(5) . . . . ?
B1 B2 B6 B10 -101.3(4) . . . . ?
B3 B2 B6 B10 -61.3(5) . . . . ?
B11 B2 B6 B10 38.3(4) . . . . ?
C7 B2 B6 B1 101.3(4) . . . . ?
B3 B2 B6 B1 39.9(4) . . . . ?
B11 B2 B6 B1 139.6(4) . . . . ?
C7 B2 B6 B5 63.6(4) . . . . ?
B1 B2 B6 B5 -37.6(4) . . . . ?
B3 B2 B6 B5 2.3(5) . . . . ?
B11 B2 B6 B5 101.9(4) . . . . ?
C7 B2 B6 B11 -38.3(3) . . . . ?
B1 B2 B6 B11 -139.6(4) . . . . ?
B3 B2 B6 B11 -99.6(4) . . . . ?
B4 B1 B6 B2 -101.0(4) . . . . ?
B5 B1 B6 B2 -137.4(4) . . . . ?
B3 B1 B6 B2 -38.5(3) . . . . ?
B2 B1 B6 B10 101.5(4) . . . . ?
B4 B1 B6 B10 0.6(5) . . . . ?
B5 B1 B6 B10 -35.9(4) . . . . ?
B3 B1 B6 B10 63.0(5) . . . . ?
B2 B1 B6 B5 137.4(4) . . . . ?
B4 B1 B6 B5 36.5(4) . . . . ?
B3 B1 B6 B5 98.9(4) . . . . ?
B2 B1 B6 B11 36.3(3) . . . . ?
B4 B1 B6 B11 -64.6(5) . . . . ?
B5 B1 B6 B11 -101.1(4) . . . . ?
B3 B1 B6 B11 -2.2(5) . . . . ?
B4 B5 B6 B2 -0.8(5) . . . . ?
B9 B5 B6 B2 -65.3(4) . . . . ?
B1 B5 B6 B2 37.2(4) . . . . ?
B10 B5 B6 B2 -103.2(4) . . . . ?
B4 B5 B6 B10 102.5(4) . . . . ?
B9 B5 B6 B10 37.9(3) . . . . ?
B1 B5 B6 B10 140.4(4) . . . . ?
B4 B5 B6 B1 -37.9(4) . . . . ?
B9 B5 B6 B1 -102.5(4) . . . . ?
B10 B5 B6 B1 -140.4(4) . . . . ?
B4 B5 B6 B11 62.8(4) . . . . ?
B9 B5 B6 B11 -1.8(5) . . . . ?
B1 B5 B6 B11 100.7(4) . . . . ?
B10 B5 B6 B11 -39.7(3) . . . . ?
B4 B5 B9 C8 -42.3(3) . . . . ?
B1 B5 B9 C8 -3.7(5) . . . . ?
B10 B5 B9 C8 97.4(4) . . . . ?
B6 B5 B9 C8 59.8(4) . . . . ?
B4 B5 B9 B10 -139.7(4) . . . . ?
B1 B5 B9 B10 -101.1(4) . . . . ?
B6 B5 B9 B10 -37.7(3) . . . . ?
B1 B5 B9 B4 38.6(4) . . . . ?
B10 B5 B9 B4 139.7(4) . . . . ?
B6 B5 B9 B4 102.0(4) . . . . ?
B5 B4 B9 C8 132.0(4) . . . . ?
B3 B4 B9 C8 30.1(3) . . . . ?
B1 B4 B9 C8 93.6(4) . . . . ?
C8 B4 B9 B5 -132.0(4) . . . . ?
B3 B4 B9 B5 -101.9(4) . . . . ?
B1 B4 B9 B5 -38.5(4) . . . . ?
C8 B4 B9 B10 -95.8(4) . . . . ?
B5 B4 B9 B10 36.2(3) . . . . ?
B3 B4 B9 B10 -65.7(4) . . . . ?
B1 B4 B9 B10 -2.2(5) . . . . ?
B2 B6 B10 B9 60.8(5) . . . . ?
B1 B6 B10 B9 -2.0(5) . . . . ?
B5 B6 B10 B9 -37.8(3) . . . . ?
B11 B6 B10 B9 98.6(4) . . . . ?
B2 B6 B10 B5 98.5(4) . . . . ?
B1 B6 B10 B5 35.8(4) . . . . ?
B11 B6 B10 B5 136.3(4) . . . . ?
B2 B6 B10 B11 -37.8(4) . . . . ?
B1 B6 B10 B11 -100.6(4) . . . . ?
B5 B6 B10 B11 -136.3(4) . . . . ?
B2 B6 B10 S3 -156.5(3) . . . . ?
B1 B6 B10 S3 140.8(3) . . . . ?
B5 B6 B10 S3 105.0(4) . . . . ?
B11 B6 B10 S3 -118.7(4) . . . . ?
C8 B9 B10 B6 -61.2(4) . . . . ?
B5 B9 B10 B6 38.0(3) . . . . ?
B4 B9 B10 B6 2.6(5) . . . . ?
C8 B9 B10 B5 -99.2(4) . . . . ?
B4 B9 B10 B5 -35.5(3) . . . . ?
C8 B9 B10 B11 2.3(4) . . . . ?
B5 B9 B10 B11 101.5(4) . . . . ?
B4 B9 B10 B11 66.1(4) . . . . ?
C8 B9 B10 S3 159.9(3) . . . . ?
B5 B9 B10 S3 -100.9(4) . . . . ?
B4 B9 B10 S3 -136.3(4) . . . . ?
B4 B5 B10 B6 -100.4(4) . . . . ?
B9 B5 B10 B6 -137.4(4) . . . . ?
B1 B5 B10 B6 -35.7(4) . . . . ?
B4 B5 B10 B9 37.0(4) . . . . ?
B1 B5 B10 B9 101.7(4) . . . . ?
B6 B5 B10 B9 137.4(4) . . . . ?
B4 B5 B10 B11 -61.3(5) . . . . ?
B9 B5 B10 B11 -98.2(4) . . . . ?
B1 B5 B10 B11 3.5(5) . . . . ?
B6 B5 B10 B11 39.1(3) . . . . ?
B4 B5 B10 S3 153.1(3) . . . . ?
B9 B5 B10 S3 116.1(4) . . . . ?
B1 B5 B10 S3 -142.2(3) . . . . ?
B6 B5 B10 S3 -106.5(4) . . . . ?
C10 S3 B10 B6 48.3(4) . . . . ?
C9 S3 B10 B6 153.9(4) . . . . ?
C10 S3 B10 B9 -175.7(4) . . . . ?
C9 S3 B10 B9 -70.1(4) . . . . ?
C10 S3 B10 B5 115.6(4) . . . . ?
C9 S3 B10 B5 -138.8(4) . . . . ?
C10 S3 B10 B11 -22.7(4) . . . . ?
C9 S3 B10 B11 82.9(4) . . . . ?
B1 B2 B11 C7 -94.9(4) . . . . ?
B3 B2 B11 C7 -29.8(3) . . . . ?
B6 B2 B11 C7 -132.2(4) . . . . ?
C7 B2 B11 B6 132.2(4) . . . . ?
B1 B2 B11 B6 37.3(4) . . . . ?
B3 B2 B11 B6 102.4(4) . . . . ?
C7 B2 B11 B10 96.4(4) . . . . ?
B1 B2 B11 B10 1.5(5) . . . . ?
B3 B2 B11 B10 66.6(4) . . . . ?
B6 B2 B11 B10 -35.8(3) . . . . ?
B2 B6 B11 C7 41.2(3) . . . . ?
B10 B6 B11 C7 -97.1(4) . . . . ?
B1 B6 B11 C7 5.5(4) . . . . ?
B5 B6 B11 C7 -58.0(4) . . . . ?
B10 B6 B11 B2 -138.3(4) . . . . ?
B1 B6 B11 B2 -35.7(3) . . . . ?
B5 B6 B11 B2 -99.1(4) . . . . ?
B2 B6 B11 B10 138.3(4) . . . . ?
B1 B6 B11 B10 102.6(4) . . . . ?
B5 B6 B11 B10 39.1(3) . . . . ?
B6 B10 B11 C7 97.8(4) . . . . ?
B9 B10 B11 C7 -3.6(4) . . . . ?
B5 B10 B11 C7 58.8(4) . . . . ?
S3 B10 B11 C7 -160.6(3) . . . . ?
B6 B10 B11 B2 36.0(3) . . . . ?
B9 B10 B11 B2 -65.5(4) . . . . ?
B5 B10 B11 B2 -3.0(4) . . . . ?
S3 B10 B11 B2 137.6(4) . . . . ?
B9 B10 B11 B6 -101.4(4) . . . . ?
B5 B10 B11 B6 -39.0(3) . . . . ?
S3 B10 B11 B6 101.6(4) . . . . ?
C2 W1 C1 O1 76(12) . . . . ?
C4 W1 C1 O1 -11(12) . . . . ?
C3 W1 C1 O1 164(12) . . . . ?
S1 W1 C1 O1 -53(14) . . . . ?
S2 W1 C1 O1 -105(12) . . . . ?
C1 W1 C2 O2 166(16) . . . . ?
C4 W1 C2 O2 -108(16) . . . . ?
C3 W1 C2 O2 77(16) . . . . ?
S1 W1 C2 O2 -16(16) . . . . ?
S2 W1 C2 O2 -9(17) . . . . ?
C2 W1 C3 O3 46(11) . . . . ?
C1 W1 C3 O3 -44(11) . . . . ?
C4 W1 C3 O3 3(12) . . . . ?
S1 W1 C3 O3 138(11) . . . . ?
S2 W1 C3 O3 -140(11) . . . . ?
C2 W1 C4 O4 -43(4) . . . . ?
C1 W1 C4 O4 48(4) . . . . ?
C3 W1 C4 O4 0(5) . . . . ?
S1 W1 C4 O4 -134(4) . . . . ?
S2 W1 C4 O4 143(4) . . . . ?
B2 B11 C7 C8 103.9(4) . . . . ?
B6 B11 C7 C8 63.5(4) . . . . ?
B10 B11 C7 C8 3.8(5) . . . . ?
B2 B11 C7 B3 33.1(4) . . . . ?
B6 B11 C7 B3 -7.3(5) . . . . ?
B10 B11 C7 B3 -67.0(4) . . . . ?
B6 B11 C7 B2 -40.4(3) . . . . ?
B10 B11 C7 B2 -100.2(4) . . . . ?
B2 B11 C7 S1 -108.0(4) . . . . ?
B6 B11 C7 S1 -148.5(3) . . . . ?
B10 B11 C7 S1 151.8(3) . . . . ?
B2 B3 C7 C8 -137.5(4) . . . . ?
B4 B3 C7 C8 -34.7(3) . . . . ?
B1 B3 C7 C8 -97.0(4) . . . . ?
C8 B3 C7 B11 103.0(4) . . . . ?
B2 B3 C7 B11 -34.5(4) . . . . ?
B4 B3 C7 B11 68.3(4) . . . . ?
B1 B3 C7 B11 6.0(5) . . . . ?
C8 B3 C7 B2 137.5(4) . . . . ?
B4 B3 C7 B2 102.8(4) . . . . ?
B1 B3 C7 B2 40.5(3) . . . . ?
C8 B3 C7 S1 -113.0(3) . . . . ?
B2 B3 C7 S1 109.5(3) . . . . ?
B4 B3 C7 S1 -147.7(3) . . . . ?
B1 B3 C7 S1 150.0(3) . . . . ?
B1 B2 C7 C8 -1.5(5) . . . . ?
B3 B2 C7 C8 40.4(4) . . . . ?
B6 B2 C7 C8 -64.4(4) . . . . ?
B11 B2 C7 C8 -106.0(4) . . . . ?
B1 B2 C7 B11 104.5(4) . . . . ?
B3 B2 C7 B11 146.5(4) . . . . ?
B6 B2 C7 B11 41.6(3) . . . . ?
B1 B2 C7 B3 -41.9(3) . . . . ?
B6 B2 C7 B3 -104.8(4) . . . . ?
B11 B2 C7 B3 -146.5(4) . . . . ?
B1 B2 C7 S1 -143.5(3) . . . . ?
B3 B2 C7 S1 -101.5(4) . . . . ?
B6 B2 C7 S1 153.6(3) . . . . ?
B11 B2 C7 S1 112.0(4) . . . . ?
C5 S1 C7 C8 107.9(4) . . . . ?
W1 S1 C7 C8 -5.8(4) . . . . ?
C5 S1 C7 B11 -38.0(4) . . . . ?
W1 S1 C7 B11 -151.7(3) . . . . ?
C5 S1 C7 B3 178.8(3) . . . . ?
W1 S1 C7 B3 65.1(3) . . . . ?
C5 S1 C7 B2 -113.3(4) . . . . ?
W1 S1 C7 B2 133.0(3) . . . . ?
B11 C7 C8 B9 -2.6(5) . . . . ?
B3 C7 C8 B9 108.0(4) . . . . ?
B2 C7 C8 B9 68.5(5) . . . . ?
S1 C7 C8 B9 -150.7(3) . . . . ?
B11 C7 C8 B3 -110.6(4) . . . . ?
B2 C7 C8 B3 -39.5(3) . . . . ?
S1 C7 C8 B3 101.4(4) . . . . ?
B11 C7 C8 B4 -73.3(5) . . . . ?
B3 C7 C8 B4 37.3(3) . . . . ?
B2 C7 C8 B4 -2.2(5) . . . . ?
S1 C7 C8 B4 138.6(3) . . . . ?
B11 C7 C8 S2 149.6(3) . . . . ?
B3 C7 C8 S2 -99.9(4) . . . . ?
B2 C7 C8 S2 -139.4(3) . . . . ?
S1 C7 C8 S2 1.5(5) . . . . ?
B5 B9 C8 C7 -62.5(5) . . . . ?
B10 B9 C8 C7 -0.1(5) . . . . ?
B4 B9 C8 C7 -103.4(4) . . . . ?
B5 B9 C8 B3 7.6(5) . . . . ?
B10 B9 C8 B3 70.0(4) . . . . ?
B4 B9 C8 B3 -33.3(4) . . . . ?
B5 B9 C8 B4 40.9(3) . . . . ?
B10 B9 C8 B4 103.3(4) . . . . ?
B5 B9 C8 S2 145.8(3) . . . . ?
B10 B9 C8 S2 -151.7(3) . . . . ?
B4 B9 C8 S2 104.9(4) . . . . ?
B2 B3 C8 C7 36.6(3) . . . . ?
B4 B3 C8 C7 140.1(4) . . . . ?
B1 B3 C8 C7 97.5(4) . . . . ?
C7 B3 C8 B9 -105.8(4) . . . . ?
B2 B3 C8 B9 -69.3(5) . . . . ?
B4 B3 C8 B9 34.3(4) . . . . ?
B1 B3 C8 B9 -8.3(5) . . . . ?
C7 B3 C8 B4 -140.1(4) . . . . ?
B2 B3 C8 B4 -103.6(4) . . . . ?
B1 B3 C8 B4 -42.6(3) . . . . ?
C7 B3 C8 S2 112.2(3) . . . . ?
B2 B3 C8 S2 148.8(3) . . . . ?
B4 B3 C8 S2 -107.7(3) . . . . ?
B1 B3 C8 S2 -150.3(3) . . . . ?
B5 B4 C8 C7 67.1(4) . . . . ?
B3 B4 C8 C7 -37.7(3) . . . . ?
B1 B4 C8 C7 4.8(5) . . . . ?
B9 B4 C8 C7 108.1(4) . . . . ?
B5 B4 C8 B9 -41.0(3) . . . . ?
B3 B4 C8 B9 -145.9(4) . . . . ?
B1 B4 C8 B9 -103.3(4) . . . . ?
B5 B4 C8 B3 104.8(4) . . . . ?
B1 B4 C8 B3 42.6(3) . . . . ?
B9 B4 C8 B3 145.9(4) . . . . ?
B5 B4 C8 S2 -154.0(3) . . . . ?
B3 B4 C8 S2 101.1(3) . . . . ?
B1 B4 C8 S2 143.7(3) . . . . ?
B9 B4 C8 S2 -113.0(3) . . . . ?
C6 S2 C8 C7 -111.2(4) . . . . ?
W1 S2 C8 C7 3.5(4) . . . . ?
C6 S2 C8 B9 39.5(4) . . . . ?
W1 S2 C8 B9 154.2(3) . . . . ?
C6 S2 C8 B3 179.8(3) . . . . ?
W1 S2 C8 B3 -65.5(3) . . . . ?
C6 S2 C8 B4 112.8(3) . . . . ?
W1 S2 C8 B4 -132.4(3) . . . . ?
C2' W1' S1' C7' -161.9(2) . . . . ?
C1' W1' S1' C7' 31.3(14) . . . . ?
C4' W1' S1' C7' -76.7(2) . . . . ?
C3' W1' S1' C7' 112.1(2) . . . . ?
S2' W1' S1' C7' 17.26(15) . . . . ?
C2' W1' S1' C5' 92.9(2) . . . . ?
C1' W1' S1' C5' -73.9(14) . . . . ?
C4' W1' S1' C5' 178.0(2) . . . . ?
C3' W1' S1' C5' 6.8(2) . . . . ?
S2' W1' S1' C5' -87.96(17) . . . . ?
C2' W1' S2' C8' -6.2(14) . . . . ?
C1' W1' S2' C8' 166.5(2) . . . . ?
C4' W1' S2' C8' 79.27(19) . . . . ?
C3' W1' S2' C8' -106.5(2) . . . . ?
S1' W1' S2' C8' -14.88(15) . . . . ?
C2' W1' S2' C6' 102.2(14) . . . . ?
C1' W1' S2' C6' -85.0(2) . . . . ?
C4' W1' S2' C6' -172.3(2) . . . . ?
C3' W1' S2' C6' 2.0(2) . . . . ?
S1' W1' S2' C6' 93.60(18) . . . . ?
C2' W1' C1' O1' -111(48) . . . . ?
C4' W1' C1' O1' 164(100) . . . . ?
C3' W1' C1' O1' -25(48) . . . . ?
S1' W1' C1' O1' 56(49) . . . . ?
S2' W1' C1' O1' 70(48) . . . . ?
C1' W1' C2' O2' -113(38) . . . . ?
C4' W1' C2' O2' -26(38) . . . . ?
C3' W1' C2' O2' 161(100) . . . . ?
S1' W1' C2' O2' 68(38) . . . . ?
S2' W1' C2' O2' 60(39) . . . . ?
C2' W1' C3' O3' 31(4) . . . . ?
C1' W1' C3' O3' -61(4) . . . . ?
C4' W1' C3' O3' -4(4) . . . . ?
S1' W1' C3' O3' 125(4) . . . . ?
S2' W1' C3' O3' -154(4) . . . . ?
C2' W1' C4' O4' -33(3) . . . . ?
C1' W1' C4' O4' 59(3) . . . . ?
C3' W1' C4' O4' 3(3) . . . . ?
S1' W1' C4' O4' -126(3) . . . . ?
S2' W1' C4' O4' 152(3) . . . . ?
C5' S1' C7' C8' 92.9(3) . . . . ?
W1' S1' C7' C8' -17.5(3) . . . . ?
C5' S1' C7' B11' -52.9(4) . . . . ?
W1' S1' C7' B11' -163.3(3) . . . . ?
C5' S1' C7' B2' -126.6(3) . . . . ?
W1' S1' C7' B2' 123.1(3) . . . . ?
C5' S1' C7' B3' 164.1(3) . . . . ?
W1' S1' C7' B3' 53.8(3) . . . . ?
B11' C7' C8' B9' 2.1(5) . . . . ?
B2' C7' C8' B9' 73.4(4) . . . . ?
B3' C7' C8' B9' 109.4(4) . . . . ?
S1' C7' C8' B9' -144.0(3) . . . . ?
B11' C7' C8' B4' -67.4(4) . . . . ?
B2' C7' C8' B4' 3.9(5) . . . . ?
B3' C7' C8' B4' 40.0(3) . . . . ?
S1' C7' C8' B4' 146.5(3) . . . . ?
B11' C7' C8' B3' -107.4(4) . . . . ?
B2' C7' C8' B3' -36.1(3) . . . . ?
S1' C7' C8' B3' 106.6(3) . . . . ?
B11' C7' C8' S2' 151.0(3) . . . . ?
B2' C7' C8' S2' -137.7(3) . . . . ?
B3' C7' C8' S2' -101.7(4) . . . . ?
S1' C7' C8' S2' 4.9(4) . . . . ?
C6' S2' C8' C7' -101.6(4) . . . . ?
W1' S2' C8' C7' 10.2(3) . . . . ?
C6' S2' C8' B9' 44.2(4) . . . . ?
W1' S2' C8' B9' 155.9(3) . . . . ?
C6' S2' C8' B4' 119.2(3) . . . . ?
W1' S2' C8' B4' -129.0(3) . . . . ?
C6' S2' C8' B3' -172.5(3) . . . . ?
W1' S2' C8' B3' -60.8(3) . . . . ?
C8' C7' B2' B6' -68.3(4) . . . . ?
B11' C7' B2' B6' 41.0(3) . . . . ?
B3' C7' B2' B6' -105.1(4) . . . . ?
S1' C7' B2' B6' 149.4(3) . . . . ?
C8' C7' B2' B3' 36.8(4) . . . . ?
B11' C7' B2' B3' 146.1(4) . . . . ?
S1' C7' B2' B3' -105.5(4) . . . . ?
C8' C7' B2' B1' -6.1(5) . . . . ?
B11' C7' B2' B1' 103.1(4) . . . . ?
B3' C7' B2' B1' -42.9(3) . . . . ?
S1' C7' B2' B1' -148.5(3) . . . . ?
C8' C7' B2' B11' -109.2(4) . . . . ?
B3' C7' B2' B11' -146.1(4) . . . . ?
S1' C7' B2' B11' 108.4(4) . . . . ?
B4' B1' B2' C7' 6.0(5) . . . . ?
B3' B1' B2' C7' 43.0(3) . . . . ?
B6' B1' B2' C7' -95.0(4) . . . . ?
B5' B1' B2' C7' -56.5(4) . . . . ?
B4' B1' B2' B6' 101.0(4) . . . . ?
B3' B1' B2' B6' 138.1(4) . . . . ?
B5' B1' B2' B6' 38.6(4) . . . . ?
B4' B1' B2' B3' -37.0(3) . . . . ?
B6' B1' B2' B3' -138.1(4) . . . . ?
B5' B1' B2' B3' -99.5(4) . . . . ?
B4' B1' B2' B11' 63.0(5) . . . . ?
B3' B1' B2' B11' 100.1(4) . . . . ?
B6' B1' B2' B11' -38.0(4) . . . . ?
B5' B1' B2' B11' 0.6(5) . . . . ?
B9' C8' B3' C7' -101.5(4) . . . . ?
B4' C8' B3' C7' -136.8(4) . . . . ?
S2' C8' B3' C7' 113.2(3) . . . . ?
C7' C8' B3' B2' 33.4(3) . . . . ?
B9' C8' B3' B2' -68.1(5) . . . . ?
B4' C8' B3' B2' -103.4(4) . . . . ?
S2' C8' B3' B2' 146.6(3) . . . . ?
C7' C8' B3' B1' 96.3(4) . . . . ?
B9' C8' B3' B1' -5.2(5) . . . . ?
B4' C8' B3' B1' -40.5(3) . . . . ?
S2' C8' B3' B1' -150.5(3) . . . . ?
C7' C8' B3' B4' 136.8(4) . . . . ?
B9' C8' B3' B4' 35.4(4) . . . . ?
S2' C8' B3' B4' -109.9(3) . . . . ?
B11' C7' B3' C8' 107.6(4) . . . . ?
B2' C7' B3' C8' 141.6(4) . . . . ?
S1' C7' B3' C8' -109.1(3) . . . . ?
C8' C7' B3' B2' -141.6(4) . . . . ?
B11' C7' B3' B2' -34.0(4) . . . . ?
S1' C7' B3' B2' 109.3(4) . . . . ?
C8' C7' B3' B1' -98.0(4) . . . . ?
B11' C7' B3' B1' 9.6(5) . . . . ?
B2' C7' B3' B1' 43.6(4) . . . . ?
S1' C7' B3' B1' 153.0(3) . . . . ?
C8' C7' B3' B4' -36.9(3) . . . . ?
B11' C7' B3' B4' 70.7(5) . . . . ?
B2' C7' B3' B4' 104.7(4) . . . . ?
S1' C7' B3' B4' -146.0(3) . . . . ?
C7' B2' B3' C8' -31.2(3) . . . . ?
B6' B2' B3' C8' 60.6(4) . . . . ?
B1' B2' B3' C8' 98.5(4) . . . . ?
B11' B2' B3' C8' -2.6(5) . . . . ?
B6' B2' B3' C7' 91.8(4) . . . . ?
B1' B2' B3' C7' 129.7(4) . . . . ?
B11' B2' B3' C7' 28.7(3) . . . . ?
C7' B2' B3' B1' -129.7(4) . . . . ?
B6' B2' B3' B1' -37.9(3) . . . . ?
B11' B2' B3' B1' -101.0(4) . . . . ?
C7' B2' B3' B4' -93.0(4) . . . . ?
B6' B2' B3' B4' -1.2(5) . . . . ?
B1' B2' B3' B4' 36.7(3) . . . . ?
B11' B2' B3' B4' -64.4(5) . . . . ?
B4' B1' B3' C8' 40.4(3) . . . . ?
B2' B1' B3' C8' -98.5(4) . . . . ?
B6' B1' B3' C8' -61.8(5) . . . . ?
B5' B1' B3' C8' 2.5(5) . . . . ?
B4' B1' B3' C7' 96.1(4) . . . . ?
B2' B1' B3' C7' -42.8(3) . . . . ?
B6' B1' B3' C7' -6.1(5) . . . . ?
B5' B1' B3' C7' 58.3(4) . . . . ?
B4' B1' B3' B2' 138.9(4) . . . . ?
B6' B1' B3' B2' 36.7(4) . . . . ?
B5' B1' B3' B2' 101.1(4) . . . . ?
B2' B1' B3' B4' -138.9(4) . . . . ?
B6' B1' B3' B4' -102.2(4) . . . . ?
B5' B1' B3' B4' -37.9(3) . . . . ?
C7' C8' B4' B5' 64.0(4) . . . . ?
B9' C8' B4' B5' -40.0(4) . . . . ?
B3' C8' B4' B5' 104.7(4) . . . . ?
S2' C8' B4' B5' -153.4(3) . . . . ?
C7' C8' B4' B1' 0.2(4) . . . . ?
B9' C8' B4' B1' -103.8(4) . . . . ?
B3' C8' B4' B1' 41.0(3) . . . . ?
S2' C8' B4' B1' 142.9(3) . . . . ?
C7' C8' B4' B3' -40.8(3) . . . . ?
B9' C8' B4' B3' -144.8(4) . . . . ?
S2' C8' B4' B3' 101.9(4) . . . . ?
C7' C8' B4' B9' 104.0(4) . . . . ?
B3' C8' B4' B9' 144.8(4) . . . . ?
S2' C8' B4' B9' -113.3(4) . . . . ?
B3' B1' B4' C8' -40.7(3) . . . . ?
B2' B1' B4' C8' -4.0(5) . . . . ?
B6' B1' B4' C8' 58.5(4) . . . . ?
B5' B1' B4' C8' 96.1(4) . . . . ?
B3' B1' B4' B5' -136.8(4) . . . . ?
B2' B1' B4' B5' -100.1(4) . . . . ?
B6' B1' B4' B5' -37.6(4) . . . . ?
B2' B1' B4' B3' 36.7(3) . . . . ?
B6' B1' B4' B3' 99.1(4) . . . . ?
B5' B1' B4' B3' 136.8(4) . . . . ?
B3' B1' B4' B9' -98.6(4) . . . . ?
B2' B1' B4' B9' -61.9(5) . . . . ?
B6' B1' B4' B9' 0.5(5) . . . . ?
B5' B1' B4' B9' 38.2(3) . . . . ?
C7' B3' B4' C8' 34.5(3) . . . . ?
B2' B3' B4' C8' 95.8(4) . . . . ?
B1' B3' B4' C8' 133.0(4) . . . . ?
C8' B3' B4' B5' -93.3(4) . . . . ?
C7' B3' B4' B5' -58.9(4) . . . . ?
B2' B3' B4' B5' 2.4(5) . . . . ?
B1' B3' B4' B5' 39.6(3) . . . . ?
C8' B3' B4' B1' -133.0(4) . . . . ?
C7' B3' B4' B1' -98.5(4) . . . . ?
B2' B3' B4' B1' -37.2(3) . . . . ?
C8' B3' B4' B9' -29.7(3) . . . . ?
C7' B3' B4' B9' 4.7(5) . . . . ?
B2' B3' B4' B9' 66.0(5) . . . . ?
B1' B3' B4' B9' 103.3(4) . . . . ?
C8' B4' B5' B10' -1.4(5) . . . . ?
B1' B4' B5' B10' 99.0(4) . . . . ?
B3' B4' B5' B10' 60.2(5) . . . . ?
B9' B4' B5' B10' -38.9(4) . . . . ?
C8' B4' B5' B9' 37.5(3) . . . . ?
B1' B4' B5' B9' 137.9(4) . . . . ?
B3' B4' B5' B9' 99.1(4) . . . . ?
C8' B4' B5' B1' -100.4(4) . . . . ?
B3' B4' B5' B1' -38.8(3) . . . . ?
B9' B4' B5' B1' -137.9(4) . . . . ?
C8' B4' B5' B6' -64.1(4) . . . . ?
B1' B4' B5' B6' 36.2(3) . . . . ?
B3' B4' B5' B6' -2.6(5) . . . . ?
B9' B4' B5' B6' -101.7(4) . . . . ?
B3' B1' B5' B4' 38.5(3) . . . . ?
B2' B1' B5' B4' 101.2(4) . . . . ?
B6' B1' B5' B4' 138.7(4) . . . . ?
B4' B1' B5' B10' -104.3(4) . . . . ?
B3' B1' B5' B10' -65.8(5) . . . . ?
B2' B1' B5' B10' -3.1(5) . . . . ?
B6' B1' B5' B10' 34.4(3) . . . . ?
B4' B1' B5' B9' -38.1(3) . . . . ?
B3' B1' B5' B9' 0.4(5) . . . . ?
B2' B1' B5' B9' 63.1(5) . . . . ?
B6' B1' B5' B9' 100.6(4) . . . . ?
B4' B1' B5' B6' -138.7(4) . . . . ?
B3' B1' B5' B6' -100.2(4) . . . . ?
B2' B1' B5' B6' -37.5(4) . . . . ?
C7' B2' B6' B11' -38.4(3) . . . . ?
B3' B2' B6' B11' -99.9(4) . . . . ?
B1' B2' B6' B11' -137.3(4) . . . . ?
C7' B2' B6' B10' -1.0(5) . . . . ?
B3' B2' B6' B10' -62.5(5) . . . . ?
B1' B2' B6' B10' -99.9(4) . . . . ?
B11' B2' B6' B10' 37.4(4) . . . . ?
C7' B2' B6' B1' 98.9(4) . . . . ?
B3' B2' B6' B1' 37.4(3) . . . . ?
B11' B2' B6' B1' 137.3(4) . . . . ?
C7' B2' B6' B5' 61.2(4) . . . . ?
B3' B2' B6' B5' -0.4(5) . . . . ?
B1' B2' B6' B5' -37.8(3) . . . . ?
B11' B2' B6' B5' 99.6(4) . . . . ?
B4' B1' B6' B2' -100.8(4) . . . . ?
B3' B1' B6' B2' -37.0(4) . . . . ?
B5' B1' B6' B2' -137.4(4) . . . . ?
B4' B1' B6' B11' -62.2(5) . . . . ?
B3' B1' B6' B11' 1.6(5) . . . . ?
B2' B1' B6' B11' 38.6(4) . . . . ?
B5' B1' B6' B11' -98.8(4) . . . . ?
B4' B1' B6' B10' 2.4(5) . . . . ?
B3' B1' B6' B10' 66.2(5) . . . . ?
B2' B1' B6' B10' 103.2(4) . . . . ?
B5' B1' B6' B10' -34.2(4) . . . . ?
B4' B1' B6' B5' 36.6(4) . . . . ?
B3' B1' B6' B5' 100.4(4) . . . . ?
B2' B1' B6' B5' 137.4(4) . . . . ?
B4' B5' B6' B2' 1.8(5) . . . . ?
B10' B5' B6' B2' -103.2(4) . . . . ?
B9' B5' B6' B2' -62.5(4) . . . . ?
B1' B5' B6' B2' 38.1(3) . . . . ?
B4' B5' B6' B11' 65.8(4) . . . . ?
B10' B5' B6' B11' -39.3(3) . . . . ?
B9' B5' B6' B11' 1.4(5) . . . . ?
B1' B5' B6' B11' 102.0(4) . . . . ?
B4' B5' B6' B10' 105.0(4) . . . . ?
B9' B5' B6' B10' 40.6(3) . . . . ?
B1' B5' B6' B10' 141.2(4) . . . . ?
B4' B5' B6' B1' -36.2(3) . . . . ?
B10' B5' B6' B1' -141.2(4) . . . . ?
B9' B5' B6' B1' -100.6(4) . . . . ?
C7' C8' B9' B5' -64.0(4) . . . . ?
B4' C8' B9' B5' 39.7(3) . . . . ?
B3' C8' B9' B5' 5.4(5) . . . . ?
S2' C8' B9' B5' 147.5(3) . . . . ?
C7' C8' B9' B4' -103.8(4) . . . . ?
B3' C8' B9' B4' -34.3(4) . . . . ?
S2' C8' B9' B4' 107.8(4) . . . . ?
C7' C8' B9' B10' -3.6(4) . . . . ?
B4' C8' B9' B10' 100.1(4) . . . . ?
B3' C8' B9' B10' 65.8(4) . . . . ?
S2' C8' B9' B10' -152.1(3) . . . . ?
B4' B5' B9' C8' -40.6(3) . . . . ?
B10' B5' B9' C8' 98.2(4) . . . . ?
B1' B5' B9' C8' -3.4(5) . . . . ?
B6' B5' B9' C8' 59.1(4) . . . . ?
B10' B5' B9' B4' 138.7(4) . . . . ?
B1' B5' B9' B4' 37.2(4) . . . . ?
B6' B5' B9' B4' 99.7(4) . . . . ?
B4' B5' B9' B10' -138.7(4) . . . . ?
B1' B5' B9' B10' -101.5(4) . . . . ?
B6' B5' B9' B10' -39.0(3) . . . . ?
B5' B4' B9' C8' 133.6(4) . . . . ?
B1' B4' B9' C8' 94.8(4) . . . . ?
B3' B4' B9' C8' 31.3(3) . . . . ?
C8' B4' B9' B5' -133.6(4) . . . . ?
B1' B4' B9' B5' -38.8(4) . . . . ?
B3' B4' B9' B5' -102.3(4) . . . . ?
C8' B4' B9' B10' -98.0(4) . . . . ?
B5' B4' B9' B10' 35.7(3) . . . . ?
B1' B4' B9' B10' -3.2(5) . . . . ?
B3' B4' B9' B10' -66.7(4) . . . . ?
B4' B5' B10' B6' -97.5(4) . . . . ?
B9' B5' B10' B6' -135.7(4) . . . . ?
B1' B5' B10' B6' -34.4(4) . . . . ?
B4' B5' B10' B11' -58.7(5) . . . . ?
B9' B5' B10' B11' -96.9(4) . . . . ?
B1' B5' B10' B11' 4.4(5) . . . . ?
B6' B5' B10' B11' 38.8(3) . . . . ?
B4' B5' B10' B9' 38.3(4) . . . . ?
B1' B5' B10' B9' 101.3(4) . . . . ?
B6' B5' B10' B9' 135.7(4) . . . . ?
B4' B5' B10' S3' 150.5(4) . . . . ?
B9' B5' B10' S3' 112.2(4) . . . . ?
B1' B5' B10' S3' -146.5(3) . . . . ?
B6' B5' B10' S3' -112.1(4) . . . . ?
B2' B6' B10' B5' 98.8(4) . . . . ?
B11' B6' B10' B5' 136.1(4) . . . . ?
B1' B6' B10' B5' 34.6(4) . . . . ?
B2' B6' B10' B11' -37.3(4) . . . . ?
B1' B6' B10' B11' -101.5(4) . . . . ?
B5' B6' B10' B11' -136.1(4) . . . . ?
B2' B6' B10' B9' 59.8(5) . . . . ?
B11' B6' B10' B9' 97.1(4) . . . . ?
B1' B6' B10' B9' -4.4(5) . . . . ?
B5' B6' B10' B9' -39.0(3) . . . . ?
B2' B6' B10' S3' -154.4(4) . . . . ?
B11' B6' B10' S3' -117.1(4) . . . . ?
B1' B6' B10' S3' 141.4(4) . . . . ?
B5' B6' B10' S3' 106.8(4) . . . . ?
C8' B9' B10' B5' -98.6(4) . . . . ?
B4' B9' B10' B5' -35.8(3) . . . . ?
C8' B9' B10' B6' -58.1(4) . . . . ?
B5' B9' B10' B6' 40.5(4) . . . . ?
B4' B9' B10' B6' 4.6(5) . . . . ?
C8' B9' B10' B11' 3.8(4) . . . . ?
B5' B9' B10' B11' 102.4(4) . . . . ?
B4' B9' B10' B11' 66.6(4) . . . . ?
C8' B9' B10' S3' 156.5(3) . . . . ?
B5' B9' B10' S3' -105.0(4) . . . . ?
B4' B9' B10' S3' -140.8(3) . . . . ?
C9' S3' B10' B5' 134.0(4) . . . . ?
C10' S3' B10' B5' 28.7(5) . . . . ?
C9' S3' B10' B6' 61.7(5) . . . . ?
C10' S3' B10' B6' -43.6(5) . . . . ?
C9' S3' B10' B11' -10.8(5) . . . . ?
C10' S3' B10' B11' -116.1(5) . . . . ?
C9' S3' B10' B9' -157.2(4) . . . . ?
C10' S3' B10' B9' 97.5(5) . . . . ?
C8' C7' B11' B6' 62.4(5) . . . . ?
B2' C7' B11' B6' -41.5(4) . . . . ?
B3' C7' B11' B6' -8.6(5) . . . . ?
S1' C7' B11' B6' -151.5(3) . . . . ?
C8' C7' B11' B2' 103.9(4) . . . . ?
B3' C7' B11' B2' 32.9(4) . . . . ?
S1' C7' B11' B2' -109.9(4) . . . . ?
C8' C7' B11' B10' 0.6(5) . . . . ?
B2' C7' B11' B10' -103.3(4) . . . . ?
B3' C7' B11' B10' -70.4(4) . . . . ?
S1' C7' B11' B10' 146.8(3) . . . . ?
B2' B6' B11' C7' 42.3(4) . . . . ?
B10' B6' B11' C7' -97.0(4) . . . . ?
B1' B6' B11' C7' 4.0(5) . . . . ?
B5' B6' B11' C7' -58.8(4) . . . . ?
B10' B6' B11' B2' -139.3(4) . . . . ?
B1' B6' B11' B2' -38.3(4) . . . . ?
B5' B6' B11' B2' -101.2(4) . . . . ?
B2' B6' B11' B10' 139.3(4) . . . . ?
B1' B6' B11' B10' 100.9(4) . . . . ?
B5' B6' B11' B10' 38.1(3) . . . . ?
B6' B2' B11' C7' -131.8(4) . . . . ?
B3' B2' B11' C7' -30.4(3) . . . . ?
B1' B2' B11' C7' -93.3(4) . . . . ?
C7' B2' B11' B6' 131.8(4) . . . . ?
B3' B2' B11' B6' 101.4(4) . . . . ?
B1' B2' B11' B6' 38.5(4) . . . . ?
C7' B2' B11' B10' 95.5(4) . . . . ?
B6' B2' B11' B10' -36.3(4) . . . . ?
B3' B2' B11' B10' 65.1(5) . . . . ?
B1' B2' B11' B10' 2.1(5) . . . . ?
B5' B10' B11' C7' 59.2(4) . . . . ?
B6' B10' B11' C7' 99.4(4) . . . . ?
B9' B10' B11' C7' -2.7(4) . . . . ?
S3' B10' B11' C7' -153.4(4) . . . . ?
B5' B10' B11' B6' -40.2(4) . . . . ?
B9' B10' B11' B6' -102.1(4) . . . . ?
S3' B10' B11' B6' 107.1(5) . . . . ?
B5' B10' B11' B2' -4.1(5) . . . . ?
B6' B10' B11' B2' 36.1(4) . . . . ?
B9' B10' B11' B2' -65.9(4) . . . . ?
S3' B10' B11' B2' 143.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.127

