# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_l23
_database_code_depnum_ccdc_archive 'CCDC 1988624'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H22 B9 N S'
_chemical_formula_sum            'C6 H22 B9 N S'
_chemical_formula_weight         237.59

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.9801(11)
_cell_length_b                   10.0922(12)
_cell_length_c                   14.8274(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1343.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1921
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      21.51

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17444
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3918
_reflns_number_gt                2829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.56(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3918
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53564(10) 0.62944(9) 0.21459(6) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.4594(3) 0.5313(3) 0.44097(18) 0.0166(6) Uani 1 1 d . . . . .
C1 C 0.3484(4) 0.4358(4) 0.4032(3) 0.0280(9) Uani 1 1 d . . . . .
H1A H 0.2521 0.4486 0.4330 0.042 Uiso 1 1 calc R U . . .
H1B H 0.3831 0.3449 0.4134 0.042 Uiso 1 1 calc R U . . .
H1C H 0.3374 0.4512 0.3382 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4693(5) 0.5073(5) 0.5400(2) 0.0327(9) Uani 1 1 d . . . . .
H2A H 0.3703 0.5167 0.5671 0.049 Uiso 1 1 calc R U . . .
H2B H 0.5373 0.5719 0.5671 0.049 Uiso 1 1 calc R U . . .
H2C H 0.5068 0.4175 0.5509 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3999(4) 0.6686(4) 0.4290(3) 0.0279(9) Uani 1 1 d . . . . .
H3A H 0.3030 0.6760 0.4590 0.042 Uiso 1 1 calc R U . . .
H3B H 0.3881 0.6874 0.3645 0.042 Uiso 1 1 calc R U . . .
H3C H 0.4695 0.7325 0.4555 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4296(4) 0.4964(4) 0.1654(3) 0.0249(8) Uani 1 1 d . . . . .
H4A H 0.4341 0.5028 0.0995 0.037 Uiso 1 1 calc R U . . .
H4B H 0.3257 0.5028 0.1851 0.037 Uiso 1 1 calc R U . . .
H4C H 0.4713 0.4113 0.1847 0.037 Uiso 1 1 calc R U . . .
B1 B 0.9258(4) 0.5733(4) 0.3789(3) 0.0193(8) Uani 1 1 d . . . . .
H1 H 1.0225 0.6222 0.4008 0.023 Uiso 1 1 d R U . . .
B2 B 0.7438(4) 0.6393(4) 0.3741(3) 0.0173(7) Uani 1 1 d . . . . .
H2 H 0.7223 0.7410 0.3813 0.021 Uiso 1 1 d R U . . .
B3 B 0.8400(4) 0.5997(4) 0.2735(3) 0.0198(9) Uani 1 1 d . . . . .
H3 H 0.8620 0.6720 0.2243 0.024 Uiso 1 1 d R U . . .
B4 B 0.9442(4) 0.4558(4) 0.2921(3) 0.0194(8) Uani 1 1 d . . . . .
H4 H 1.0327 0.4324 0.2486 0.023 Uiso 1 1 d R U . . .
B5 B 0.9103(4) 0.3983(4) 0.4023(3) 0.0201(9) Uani 1 1 d . . . . .
H5 H 0.9892 0.3482 0.4420 0.024 Uiso 1 1 d R U . . .
B6 B 0.7852(4) 0.5162(4) 0.4537(3) 0.0176(8) Uani 1 1 d . . . . .
H6 H 0.7814 0.5411 0.5224 0.021 Uiso 1 1 d R U . . .
C7 C 0.6566(3) 0.5443(3) 0.2913(2) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.7707(3) 0.4487(4) 0.2458(2) 0.0186(7) Uani 1 1 d . . . . .
H8C H 0.7607 0.4432 0.1820 0.022 Uiso 1 1 d R U . . .
B9 B 0.8119(4) 0.3240(4) 0.3103(3) 0.0204(9) Uani 1 1 d . . . . .
H9 H 0.8422 0.2329 0.2815 0.024 Uiso 1 1 d R U . . .
B10 B 0.7191(4) 0.3575(4) 0.4194(3) 0.0185(8) Uani 1 1 d . . . . .
H10 H 0.6905 0.2910 0.4710 0.022 Uiso 1 1 d R U . . .
B11 B 0.6165(4) 0.5067(4) 0.3949(2) 0.0139(7) Uani 1 1 d . . . . .
H9A H 0.677(5) 0.325(4) 0.349(3) 0.032(12) 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 1.792(3) . ?
S1 C4 1.800(4) . ?
N1 C2 1.491(4) . ?
N1 C3 1.496(5) . ?
N1 C1 1.496(5) . ?
N1 B11 1.587(4) . ?
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 B4 1.758(6) . ?
B1 B3 1.763(6) . ?
B1 B2 1.766(5) . ?
B1 B6 1.777(5) . ?
B1 B5 1.806(6) . ?
B1 H1 1.0500 . ?
B2 C7 1.744(5) . ?
B2 B6 1.753(6) . ?
B2 B3 1.770(6) . ?
B2 B11 1.786(5) . ?
B2 H2 1.0500 . ?
B3 C8 1.697(5) . ?
B3 B4 1.749(6) . ?
B3 C7 1.760(5) . ?
B3 H3 1.0500 . ?
B4 C8 1.703(5) . ?
B4 B5 1.762(6) . ?
B4 B9 1.804(5) . ?
B4 H4 1.0499 . ?
B5 B9 1.789(6) . ?
B5 B10 1.783(5) . ?
B5 B6 1.805(6) . ?
B5 H5 1.0499 . ?
B6 B11 1.750(5) . ?
B6 B10 1.782(6) . ?
B6 H6 1.0500 . ?
C7 C8 1.561(5) . ?
C7 B11 1.622(5) . ?
C8 B9 1.623(6) . ?
C8 H8C 0.9513 . ?
B9 B10 1.850(6) . ?
B9 H9 1.0501 . ?
B9 H9A 1.34(4) . ?
B10 B11 1.803(6) . ?
B10 H10 1.0499 . ?
B10 H9A 1.16(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
C7 S1 C4 102.74(17) . . ?
C2 N1 C3 106.8(3) . . ?
C2 N1 C1 107.7(3) . . ?
C3 N1 C1 108.3(3) . . ?
C2 N1 B11 110.2(3) . . ?
C3 N1 B11 114.3(3) . . ?
C1 N1 B11 109.3(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
B4 B1 B3 59.6(2) . . ?
B4 B1 B2 108.2(3) . . ?
B3 B1 B2 60.2(2) . . ?
B4 B1 B6 107.8(3) . . ?
B3 B1 B6 107.0(2) . . ?
B2 B1 B6 59.3(2) . . ?
B4 B1 B5 59.2(2) . . ?
B3 B1 B5 106.5(3) . . ?
B2 B1 B5 107.8(3) . . ?
B6 B1 B5 60.5(2) . . ?
B4 B1 H1 117.7 . . ?
B3 B1 H1 124.4 . . ?
B2 B1 H1 126.9 . . ?
B6 B1 H1 123.2 . . ?
B5 B1 H1 117.6 . . ?
C7 B2 B6 100.3(3) . . ?
C7 B2 B1 103.7(3) . . ?
B6 B2 B1 60.6(2) . . ?
C7 B2 B3 60.1(2) . . ?
B6 B2 B3 107.7(3) . . ?
B1 B2 B3 59.8(2) . . ?
C7 B2 B11 54.7(2) . . ?
B6 B2 B11 59.3(2) . . ?
B1 B2 B11 107.6(3) . . ?
B3 B2 B11 106.8(3) . . ?
C7 B2 H2 121.8 . . ?
B6 B2 H2 131.6 . . ?
B1 B2 H2 122.3 . . ?
B3 B2 H2 113.3 . . ?
B11 B2 H2 126.7 . . ?
C8 B3 B4 59.2(2) . . ?
C8 B3 C7 53.66(19) . . ?
B4 B3 C7 102.3(3) . . ?
C8 B3 B1 103.8(3) . . ?
B4 B3 B1 60.1(2) . . ?
C7 B3 B1 103.2(3) . . ?
C8 B3 B2 103.1(3) . . ?
B4 B3 B2 108.4(3) . . ?
C7 B3 B2 59.2(2) . . ?
B1 B3 B2 60.0(2) . . ?
C8 B3 H3 121.7 . . ?
B4 B3 H3 125.8 . . ?
C7 B3 H3 120.1 . . ?
B1 B3 H3 129.7 . . ?
B2 B3 H3 121.4 . . ?
C8 B4 B3 58.9(2) . . ?
C8 B4 B1 103.7(3) . . ?
B3 B4 B1 60.3(2) . . ?
C8 B4 B5 101.6(2) . . ?
B3 B4 B5 109.1(3) . . ?
B1 B4 B5 61.7(2) . . ?
C8 B4 B9 55.0(2) . . ?
B3 B4 B9 106.5(2) . . ?
B1 B4 B9 109.0(3) . . ?
B5 B4 B9 60.2(2) . . ?
C8 B4 H4 115.9 . . ?
B3 B4 H4 119.7 . . ?
B1 B4 H4 132.2 . . ?
B5 B4 H4 128.7 . . ?
B9 B4 H4 115.1 . . ?
B4 B5 B9 61.0(2) . . ?
B4 B5 B10 112.0(3) . . ?
B9 B5 B10 62.4(2) . . ?
B4 B5 B1 59.0(2) . . ?
B9 B5 B1 107.5(3) . . ?
B10 B5 B1 109.1(3) . . ?
B4 B5 B6 106.4(3) . . ?
B9 B5 B6 106.9(3) . . ?
B10 B5 B6 59.5(2) . . ?
B1 B5 B6 59.0(2) . . ?
B4 B5 H5 124.1 . . ?
B9 B5 H5 123.9 . . ?
B10 B5 H5 117.3 . . ?
B1 B5 H5 121.7 . . ?
B6 B5 H5 120.1 . . ?
B11 B6 B2 61.3(2) . . ?
B11 B6 B1 108.8(3) . . ?
B2 B6 B1 60.1(2) . . ?
B11 B6 B10 61.4(2) . . ?
B2 B6 B10 112.0(3) . . ?
B1 B6 B10 110.5(3) . . ?
B11 B6 B5 107.0(3) . . ?
B2 B6 B5 108.4(3) . . ?
B1 B6 B5 60.5(2) . . ?
B10 B6 B5 59.6(2) . . ?
B11 B6 H6 118.0 . . ?
B2 B6 H6 118.4 . . ?
B1 B6 H6 123.4 . . ?
B10 B6 H6 118.8 . . ?
B5 B6 H6 126.0 . . ?
C8 C7 B11 114.2(3) . . ?
C8 C7 B2 110.5(3) . . ?
B11 C7 B2 64.0(2) . . ?
C8 C7 B3 61.1(2) . . ?
B11 C7 B3 115.1(3) . . ?
B2 C7 B3 60.7(2) . . ?
C8 C7 S1 114.8(2) . . ?
B11 C7 S1 125.3(2) . . ?
B2 C7 S1 117.1(2) . . ?
B3 C7 S1 108.6(2) . . ?
C7 C8 B9 112.0(3) . . ?
C7 C8 B3 65.2(2) . . ?
B9 C8 B3 118.0(3) . . ?
C7 C8 B4 113.6(3) . . ?
B9 C8 B4 65.6(2) . . ?
B3 C8 B4 61.9(2) . . ?
C7 C8 H8C 113.8 . . ?
B9 C8 H8C 124.2 . . ?
B3 C8 H8C 109.1 . . ?
B4 C8 H8C 119.3 . . ?
C8 B9 B5 103.7(3) . . ?
C8 B9 B4 59.3(2) . . ?
B5 B9 B4 58.7(2) . . ?
C8 B9 B10 105.7(3) . . ?
B5 B9 B10 58.6(2) . . ?
B4 B9 B10 107.1(3) . . ?
C8 B9 H9 119.8 . . ?
B5 B9 H9 123.3 . . ?
B4 B9 H9 114.5 . . ?
B10 B9 H9 129.2 . . ?
C8 B9 H9A 92.1(18) . . ?
B5 B9 H9A 96.7(18) . . ?
B4 B9 H9A 130.7(18) . . ?
B10 B9 H9A 38.6(18) . . ?
H9 B9 H9A 114.6 . . ?
B6 B10 B5 60.8(2) . . ?
B6 B10 B11 58.5(2) . . ?
B5 B10 B11 105.7(3) . . ?
B6 B10 B9 105.3(3) . . ?
B5 B10 B9 59.0(2) . . ?
B11 B10 B9 101.9(3) . . ?
B6 B10 H10 116.6 . . ?
B5 B10 H10 119.1 . . ?
B11 B10 H10 123.8 . . ?
B9 B10 H10 129.1 . . ?
B6 B10 H9A 128(2) . . ?
B5 B10 H9A 104(2) . . ?
B11 B10 H9A 83(2) . . ?
B9 B10 H9A 46(2) . . ?
H10 B10 H9A 113.6 . . ?
N1 B11 C7 124.6(3) . . ?
N1 B11 B6 123.1(3) . . ?
C7 B11 B6 105.5(2) . . ?
N1 B11 B2 121.7(3) . . ?
C7 B11 B2 61.3(2) . . ?
B6 B11 B2 59.4(2) . . ?
N1 B11 B10 119.9(3) . . ?
C7 B11 B10 105.8(3) . . ?
B6 B11 B10 60.2(2) . . ?
B2 B11 B10 109.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B4 B1 B2 C7 6.0(3) . . . . ?
B3 B1 B2 C7 42.7(2) . . . . ?
B6 B1 B2 C7 -94.3(3) . . . . ?
B5 B1 B2 C7 -56.6(3) . . . . ?
B4 B1 B2 B6 100.3(3) . . . . ?
B3 B1 B2 B6 137.0(3) . . . . ?
B5 B1 B2 B6 37.7(3) . . . . ?
B4 B1 B2 B3 -36.7(3) . . . . ?
B6 B1 B2 B3 -137.0(3) . . . . ?
B5 B1 B2 B3 -99.3(3) . . . . ?
B4 B1 B2 B11 62.8(3) . . . . ?
B3 B1 B2 B11 99.5(3) . . . . ?
B6 B1 B2 B11 -37.5(3) . . . . ?
B5 B1 B2 B11 0.2(4) . . . . ?
B4 B1 B3 C8 41.5(2) . . . . ?
B2 B1 B3 C8 -97.4(3) . . . . ?
B6 B1 B3 C8 -59.5(3) . . . . ?
B5 B1 B3 C8 4.0(3) . . . . ?
B2 B1 B3 B4 -138.8(3) . . . . ?
B6 B1 B3 B4 -101.0(3) . . . . ?
B5 B1 B3 B4 -37.5(2) . . . . ?
B4 B1 B3 C7 96.8(3) . . . . ?
B2 B1 B3 C7 -42.1(3) . . . . ?
B6 B1 B3 C7 -4.2(3) . . . . ?
B5 B1 B3 C7 59.3(3) . . . . ?
B4 B1 B3 B2 138.8(3) . . . . ?
B6 B1 B3 B2 37.8(3) . . . . ?
B5 B1 B3 B2 101.3(3) . . . . ?
C7 B2 B3 C8 -32.0(2) . . . . ?
B6 B2 B3 C8 59.9(3) . . . . ?
B1 B2 B3 C8 98.5(3) . . . . ?
B11 B2 B3 C8 -2.5(3) . . . . ?
C7 B2 B3 B4 -93.6(3) . . . . ?
B6 B2 B3 B4 -1.7(3) . . . . ?
B1 B2 B3 B4 37.0(3) . . . . ?
B11 B2 B3 B4 -64.0(3) . . . . ?
B6 B2 B3 C7 91.9(3) . . . . ?
B1 B2 B3 C7 130.6(3) . . . . ?
B11 B2 B3 C7 29.6(2) . . . . ?
C7 B2 B3 B1 -130.6(3) . . . . ?
B6 B2 B3 B1 -38.6(3) . . . . ?
B11 B2 B3 B1 -101.0(3) . . . . ?
C7 B3 B4 C8 33.3(2) . . . . ?
B1 B3 B4 C8 131.6(3) . . . . ?
B2 B3 B4 C8 94.6(3) . . . . ?
C8 B3 B4 B1 -131.6(3) . . . . ?
C7 B3 B4 B1 -98.2(3) . . . . ?
B2 B3 B4 B1 -36.9(3) . . . . ?
C8 B3 B4 B5 -92.3(3) . . . . ?
C7 B3 B4 B5 -59.0(3) . . . . ?
B1 B3 B4 B5 39.3(3) . . . . ?
B2 B3 B4 B5 2.3(4) . . . . ?
C8 B3 B4 B9 -28.7(3) . . . . ?
C7 B3 B4 B9 4.6(3) . . . . ?
B1 B3 B4 B9 102.8(3) . . . . ?
B2 B3 B4 B9 65.9(3) . . . . ?
B3 B1 B4 C8 -41.3(2) . . . . ?
B2 B1 B4 C8 -4.3(4) . . . . ?
B6 B1 B4 C8 58.4(3) . . . . ?
B5 B1 B4 C8 96.0(3) . . . . ?
B2 B1 B4 B3 37.0(3) . . . . ?
B6 B1 B4 B3 99.6(3) . . . . ?
B5 B1 B4 B3 137.2(3) . . . . ?
B3 B1 B4 B5 -137.2(3) . . . . ?
B2 B1 B4 B5 -100.3(3) . . . . ?
B6 B1 B4 B5 -37.6(2) . . . . ?
B3 B1 B4 B9 -98.6(3) . . . . ?
B2 B1 B4 B9 -61.6(3) . . . . ?
B6 B1 B4 B9 1.0(3) . . . . ?
B5 B1 B4 B9 38.6(3) . . . . ?
C8 B4 B5 B9 37.7(2) . . . . ?
B3 B4 B5 B9 98.5(3) . . . . ?
B1 B4 B5 B9 137.2(3) . . . . ?
C8 B4 B5 B10 0.3(4) . . . . ?
B3 B4 B5 B10 61.1(4) . . . . ?
B1 B4 B5 B10 99.8(3) . . . . ?
B9 B4 B5 B10 -37.4(3) . . . . ?
C8 B4 B5 B1 -99.5(3) . . . . ?
B3 B4 B5 B1 -38.6(2) . . . . ?
B9 B4 B5 B1 -137.2(3) . . . . ?
C8 B4 B5 B6 -62.9(3) . . . . ?
B3 B4 B5 B6 -2.1(3) . . . . ?
B1 B4 B5 B6 36.6(2) . . . . ?
B9 B4 B5 B6 -100.6(3) . . . . ?
B3 B1 B5 B4 37.7(2) . . . . ?
B2 B1 B5 B4 101.0(3) . . . . ?
B6 B1 B5 B4 138.1(3) . . . . ?
B4 B1 B5 B9 -38.6(2) . . . . ?
B3 B1 B5 B9 -1.0(3) . . . . ?
B2 B1 B5 B9 62.4(3) . . . . ?
B6 B1 B5 B9 99.5(3) . . . . ?
B4 B1 B5 B10 -104.7(3) . . . . ?
B3 B1 B5 B10 -67.1(3) . . . . ?
B2 B1 B5 B10 -3.7(4) . . . . ?
B6 B1 B5 B10 33.4(3) . . . . ?
B4 B1 B5 B6 -138.1(3) . . . . ?
B3 B1 B5 B6 -100.5(3) . . . . ?
B2 B1 B5 B6 -37.1(3) . . . . ?
C7 B2 B6 B11 -37.6(2) . . . . ?
B1 B2 B6 B11 -137.6(3) . . . . ?
B3 B2 B6 B11 -99.4(3) . . . . ?
C7 B2 B6 B1 100.0(3) . . . . ?
B3 B2 B6 B1 38.2(3) . . . . ?
B11 B2 B6 B1 137.6(3) . . . . ?
C7 B2 B6 B10 -1.7(3) . . . . ?
B1 B2 B6 B10 -101.7(3) . . . . ?
B3 B2 B6 B10 -63.5(3) . . . . ?
B11 B2 B6 B10 35.9(3) . . . . ?
C7 B2 B6 B5 62.1(3) . . . . ?
B1 B2 B6 B5 -37.9(3) . . . . ?
B3 B2 B6 B5 0.4(3) . . . . ?
B11 B2 B6 B5 99.8(3) . . . . ?
B4 B1 B6 B11 -62.3(3) . . . . ?
B3 B1 B6 B11 0.4(4) . . . . ?
B2 B1 B6 B11 38.7(3) . . . . ?
B5 B1 B6 B11 -99.4(3) . . . . ?
B4 B1 B6 B2 -101.0(3) . . . . ?
B3 B1 B6 B2 -38.3(3) . . . . ?
B5 B1 B6 B2 -138.0(3) . . . . ?
B4 B1 B6 B10 3.2(4) . . . . ?
B3 B1 B6 B10 66.0(3) . . . . ?
B2 B1 B6 B10 104.2(3) . . . . ?
B5 B1 B6 B10 -33.8(3) . . . . ?
B4 B1 B6 B5 37.0(3) . . . . ?
B3 B1 B6 B5 99.8(3) . . . . ?
B2 B1 B6 B5 138.0(3) . . . . ?
B4 B5 B6 B11 65.7(3) . . . . ?
B9 B5 B6 B11 1.7(4) . . . . ?
B10 B5 B6 B11 -40.5(3) . . . . ?
B1 B5 B6 B11 102.3(3) . . . . ?
B4 B5 B6 B2 1.0(3) . . . . ?
B9 B5 B6 B2 -63.0(3) . . . . ?
B10 B5 B6 B2 -105.2(3) . . . . ?
B1 B5 B6 B2 37.6(3) . . . . ?
B4 B5 B6 B1 -36.6(2) . . . . ?
B9 B5 B6 B1 -100.6(3) . . . . ?
B10 B5 B6 B1 -142.9(3) . . . . ?
B4 B5 B6 B10 106.3(3) . . . . ?
B9 B5 B6 B10 42.2(3) . . . . ?
B1 B5 B6 B10 142.9(3) . . . . ?
B6 B2 C7 C8 -67.7(3) . . . . ?
B1 B2 C7 C8 -5.7(4) . . . . ?
B3 B2 C7 C8 36.8(3) . . . . ?
B11 B2 C7 C8 -107.8(3) . . . . ?
B6 B2 C7 B11 40.0(2) . . . . ?
B1 B2 C7 B11 102.1(3) . . . . ?
B3 B2 C7 B11 144.6(3) . . . . ?
B6 B2 C7 B3 -104.6(3) . . . . ?
B1 B2 C7 B3 -42.5(2) . . . . ?
B11 B2 C7 B3 -144.6(3) . . . . ?
B6 B2 C7 S1 158.3(2) . . . . ?
B1 B2 C7 S1 -139.6(2) . . . . ?
B3 B2 C7 S1 -97.1(3) . . . . ?
B11 B2 C7 S1 118.3(3) . . . . ?
B4 B3 C7 C8 -35.9(3) . . . . ?
B1 B3 C7 C8 -97.6(3) . . . . ?
B2 B3 C7 C8 -140.1(3) . . . . ?
C8 B3 C7 B11 105.0(3) . . . . ?
B4 B3 C7 B11 69.1(4) . . . . ?
B1 B3 C7 B11 7.4(4) . . . . ?
B2 B3 C7 B11 -35.1(3) . . . . ?
C8 B3 C7 B2 140.1(3) . . . . ?
B4 B3 C7 B2 104.2(3) . . . . ?
B1 B3 C7 B2 42.5(3) . . . . ?
C8 B3 C7 S1 -108.7(3) . . . . ?
B4 B3 C7 S1 -144.5(2) . . . . ?
B1 B3 C7 S1 153.7(2) . . . . ?
B2 B3 C7 S1 111.2(3) . . . . ?
C4 S1 C7 C8 64.5(3) . . . . ?
C4 S1 C7 B11 -87.4(3) . . . . ?
C4 S1 C7 B2 -163.5(2) . . . . ?
C4 S1 C7 B3 130.5(2) . . . . ?
B11 C7 C8 B9 5.4(4) . . . . ?
B2 C7 C8 B9 75.2(3) . . . . ?
B3 C7 C8 B9 111.8(3) . . . . ?
S1 C7 C8 B9 -149.7(2) . . . . ?
B11 C7 C8 B3 -106.5(3) . . . . ?
B2 C7 C8 B3 -36.7(3) . . . . ?
S1 C7 C8 B3 98.4(3) . . . . ?
B11 C7 C8 B4 -66.6(4) . . . . ?
B2 C7 C8 B4 3.2(4) . . . . ?
B3 C7 C8 B4 39.9(3) . . . . ?
S1 C7 C8 B4 138.3(2) . . . . ?
B4 B3 C8 C7 138.2(3) . . . . ?
B1 B3 C8 C7 96.3(3) . . . . ?
B2 B3 C8 C7 34.5(2) . . . . ?
B4 B3 C8 B9 35.5(3) . . . . ?
C7 B3 C8 B9 -102.8(3) . . . . ?
B1 B3 C8 B9 -6.4(4) . . . . ?
B2 B3 C8 B9 -68.3(3) . . . . ?
C7 B3 C8 B4 -138.2(3) . . . . ?
B1 B3 C8 B4 -41.9(2) . . . . ?
B2 B3 C8 B4 -103.8(3) . . . . ?
B3 B4 C8 C7 -41.3(3) . . . . ?
B1 B4 C8 C7 0.7(4) . . . . ?
B5 B4 C8 C7 64.1(4) . . . . ?
B9 B4 C8 C7 104.5(3) . . . . ?
B3 B4 C8 B9 -145.8(3) . . . . ?
B1 B4 C8 B9 -103.8(3) . . . . ?
B5 B4 C8 B9 -40.3(3) . . . . ?
B1 B4 C8 B3 42.0(3) . . . . ?
B5 B4 C8 B3 105.4(3) . . . . ?
B9 B4 C8 B3 145.8(3) . . . . ?
C7 C8 B9 B5 -66.9(3) . . . . ?
B3 C8 B9 B5 5.8(4) . . . . ?
B4 C8 B9 B5 40.0(2) . . . . ?
C7 C8 B9 B4 -106.9(3) . . . . ?
B3 C8 B9 B4 -34.2(3) . . . . ?
C7 C8 B9 B10 -6.1(4) . . . . ?
B3 C8 B9 B10 66.6(3) . . . . ?
B4 C8 B9 B10 100.8(3) . . . . ?
B4 B5 B9 C8 -40.3(2) . . . . ?
B10 B5 B9 C8 100.2(3) . . . . ?
B1 B5 B9 C8 -2.6(3) . . . . ?
B6 B5 B9 C8 59.4(3) . . . . ?
B10 B5 B9 B4 140.5(3) . . . . ?
B1 B5 B9 B4 37.7(2) . . . . ?
B6 B5 B9 B4 99.7(3) . . . . ?
B4 B5 B9 B10 -140.5(3) . . . . ?
B1 B5 B9 B10 -102.8(3) . . . . ?
B6 B5 B9 B10 -40.8(3) . . . . ?
B3 B4 B9 C8 30.1(3) . . . . ?
B1 B4 B9 C8 93.8(3) . . . . ?
B5 B4 B9 C8 133.1(3) . . . . ?
C8 B4 B9 B5 -133.1(3) . . . . ?
B3 B4 B9 B5 -102.9(3) . . . . ?
B1 B4 B9 B5 -39.3(3) . . . . ?
C8 B4 B9 B10 -98.5(3) . . . . ?
B3 B4 B9 B10 -68.4(3) . . . . ?
B1 B4 B9 B10 -4.7(3) . . . . ?
B5 B4 B9 B10 34.6(3) . . . . ?
B11 B6 B10 B5 134.9(3) . . . . ?
B2 B6 B10 B5 99.1(3) . . . . ?
B1 B6 B10 B5 34.1(3) . . . . ?
B2 B6 B10 B11 -35.9(3) . . . . ?
B1 B6 B10 B11 -100.8(3) . . . . ?
B5 B6 B10 B11 -134.9(3) . . . . ?
B11 B6 B10 B9 94.8(3) . . . . ?
B2 B6 B10 B9 58.9(3) . . . . ?
B1 B6 B10 B9 -6.0(3) . . . . ?
B5 B6 B10 B9 -40.1(2) . . . . ?
B4 B5 B10 B6 -96.6(3) . . . . ?
B9 B5 B10 B6 -133.5(3) . . . . ?
B1 B5 B10 B6 -33.2(3) . . . . ?
B4 B5 B10 B11 -57.8(4) . . . . ?
B9 B5 B10 B11 -94.7(3) . . . . ?
B1 B5 B10 B11 5.6(4) . . . . ?
B6 B5 B10 B11 38.8(2) . . . . ?
B4 B5 B10 B9 36.8(3) . . . . ?
B1 B5 B10 B9 100.3(3) . . . . ?
B6 B5 B10 B9 133.5(3) . . . . ?
C8 B9 B10 B6 -55.6(3) . . . . ?
B5 B9 B10 B6 41.1(2) . . . . ?
B4 B9 B10 B6 6.5(3) . . . . ?
C8 B9 B10 B5 -96.7(3) . . . . ?
B4 B9 B10 B5 -34.6(3) . . . . ?
C8 B9 B10 B11 4.6(3) . . . . ?
B5 B9 B10 B11 101.3(3) . . . . ?
B4 B9 B10 B11 66.7(3) . . . . ?
C2 N1 B11 C7 -170.1(3) . . . . ?
C3 N1 B11 C7 -49.8(4) . . . . ?
C1 N1 B11 C7 71.7(4) . . . . ?
C2 N1 B11 B6 -23.2(5) . . . . ?
C3 N1 B11 B6 97.0(4) . . . . ?
C1 N1 B11 B6 -141.4(3) . . . . ?
C2 N1 B11 B2 -95.1(4) . . . . ?
C3 N1 B11 B2 25.1(4) . . . . ?
C1 N1 B11 B2 146.7(3) . . . . ?
C2 N1 B11 B10 48.7(4) . . . . ?
C3 N1 B11 B10 168.9(3) . . . . ?
C1 N1 B11 B10 -69.5(4) . . . . ?
C8 C7 B11 N1 -147.6(3) . . . . ?
B2 C7 B11 N1 110.5(4) . . . . ?
B3 C7 B11 N1 144.4(3) . . . . ?
S1 C7 B11 N1 4.5(5) . . . . ?
C8 C7 B11 B6 60.8(4) . . . . ?
B2 C7 B11 B6 -41.1(3) . . . . ?
B3 C7 B11 B6 -7.2(4) . . . . ?
S1 C7 B11 B6 -147.1(3) . . . . ?
C8 C7 B11 B2 101.9(3) . . . . ?
B3 C7 B11 B2 33.9(3) . . . . ?
S1 C7 B11 B2 -106.0(3) . . . . ?
C8 C7 B11 B10 -1.9(3) . . . . ?
B2 C7 B11 B10 -103.9(3) . . . . ?
B3 C7 B11 B10 -70.0(3) . . . . ?
S1 C7 B11 B10 150.1(2) . . . . ?
B2 B6 B11 N1 -110.1(4) . . . . ?
B1 B6 B11 N1 -148.2(3) . . . . ?
B10 B6 B11 N1 108.2(4) . . . . ?
B5 B6 B11 N1 147.9(3) . . . . ?
B2 B6 B11 C7 42.1(3) . . . . ?
B1 B6 B11 C7 4.0(4) . . . . ?
B10 B6 B11 C7 -99.7(3) . . . . ?
B5 B6 B11 C7 -60.0(3) . . . . ?
B1 B6 B11 B2 -38.1(3) . . . . ?
B10 B6 B11 B2 -141.7(3) . . . . ?
B5 B6 B11 B2 -102.0(3) . . . . ?
B2 B6 B11 B10 141.7(3) . . . . ?
B1 B6 B11 B10 103.6(3) . . . . ?
B5 B6 B11 B10 39.7(3) . . . . ?
C7 B2 B11 N1 -115.1(3) . . . . ?
B6 B2 B11 N1 112.4(3) . . . . ?
B1 B2 B11 N1 150.4(3) . . . . ?
B3 B2 B11 N1 -146.7(3) . . . . ?
B6 B2 B11 C7 -132.6(3) . . . . ?
B1 B2 B11 C7 -94.5(3) . . . . ?
B3 B2 B11 C7 -31.6(2) . . . . ?
C7 B2 B11 B6 132.6(3) . . . . ?
B1 B2 B11 B6 38.1(3) . . . . ?
B3 B2 B11 B6 101.0(3) . . . . ?
C7 B2 B11 B10 97.8(3) . . . . ?
B6 B2 B11 B10 -34.7(3) . . . . ?
B1 B2 B11 B10 3.3(4) . . . . ?
B3 B2 B11 B10 66.2(3) . . . . ?
B6 B10 B11 N1 -113.4(3) . . . . ?
B5 B10 B11 N1 -153.3(3) . . . . ?
B9 B10 B11 N1 145.9(3) . . . . ?
B6 B10 B11 C7 99.0(3) . . . . ?
B5 B10 B11 C7 59.1(3) . . . . ?
B9 B10 B11 C7 -1.7(3) . . . . ?
B5 B10 B11 B6 -40.0(3) . . . . ?
B9 B10 B11 B6 -100.7(3) . . . . ?
B6 B10 B11 B2 34.4(3) . . . . ?
B5 B10 B11 B2 -5.5(4) . . . . ?
B9 B10 B11 B2 -66.3(3) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_l52
_database_code_depnum_ccdc_archive 'CCDC 1988625'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 B9 N O5 S2 W, C H Cl3'
_chemical_formula_sum            'C13 H25 B9 Cl3 N O5 S2 W'
_chemical_formula_weight         726.95

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7839(6)
_cell_length_b                   24.7066(16)
_cell_length_c                   12.4515(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.5310(10)
_cell_angle_gamma                90
_cell_volume                     2672.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2937
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.59

_exptl_crystal_description       prizm
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24493
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5223
_reflns_number_gt                4371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+4.2671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5223
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.85138(3) 0.20413(2) -0.05524(2) 0.01256(10) Uani 1 1 d . . . . .
S1 S -0.59911(17) 0.17041(6) -0.11170(13) 0.0114(3) Uani 1 1 d . . . . .
S2 S -0.32652(17) 0.14368(6) -0.24630(13) 0.0140(3) Uani 1 1 d . . . . .
N1 N -0.2694(6) 0.0084(2) -0.2688(5) 0.0158(12) Uani 1 1 d . . . . .
C1 C -0.1992(7) 0.0306(3) -0.3639(6) 0.0198(15) Uani 1 1 d . . . . .
H1A H -0.0932 0.0176 -0.3598 0.030 Uiso 1 1 calc R U . . .
H1B H -0.1993 0.0703 -0.3613 0.030 Uiso 1 1 calc R U . . .
H1C H -0.2598 0.0184 -0.4320 0.030 Uiso 1 1 calc R U . . .
C2 C -0.1670(7) 0.0218(3) -0.1665(6) 0.0202(15) Uani 1 1 d . . . . .
H2A H -0.0621 0.0096 -0.1714 0.030 Uiso 1 1 calc R U . . .
H2B H -0.2044 0.0036 -0.1055 0.030 Uiso 1 1 calc R U . . .
H2C H -0.1669 0.0611 -0.1549 0.030 Uiso 1 1 calc R U . . .
C3 C -0.2729(8) -0.0517(3) -0.2824(7) 0.0244(16) Uani 1 1 d . . . . .
H3A H -0.1685 -0.0650 -0.2855 0.037 Uiso 1 1 calc R U . . .
H3B H -0.3399 -0.0612 -0.3499 0.037 Uiso 1 1 calc R U . . .
H3C H -0.3126 -0.0684 -0.2208 0.037 Uiso 1 1 calc R U . . .
C4 C -0.3946(8) 0.1956(3) -0.3427(6) 0.0234(16) Uani 1 1 d . . . . .
H4A H -0.3086 0.2192 -0.3540 0.035 Uiso 1 1 calc R U . . .
H4B H -0.4739 0.2171 -0.3147 0.035 Uiso 1 1 calc R U . . .
H4C H -0.4382 0.1789 -0.4118 0.035 Uiso 1 1 calc R U . . .
C5 C -0.4659(7) 0.1533(3) 0.0088(5) 0.0187(14) Uani 1 1 d . . . . .
H5A H -0.3732 0.1369 -0.0124 0.028 Uiso 1 1 calc R U . . .
H5B H -0.5147 0.1275 0.0529 0.028 Uiso 1 1 calc R U . . .
H5C H -0.4376 0.1861 0.0512 0.028 Uiso 1 1 calc R U . . .
C7 C -0.6117(6) 0.1059(2) -0.1799(5) 0.0102(12) Uani 1 1 d . . . . .
C8 C -0.4791(7) 0.0950(2) -0.2526(5) 0.0126(13) Uani 1 1 d . . . . .
B1 B -0.7483(8) 0.0501(3) -0.3592(6) 0.0139(15) Uani 1 1 d . . . . .
H1 H -0.8432 0.0481 -0.4212 0.017 Uiso 1 1 d R U . . .
B2 B -0.7842(8) 0.0801(3) -0.2393(6) 0.0139(15) Uani 1 1 d . . . . .
H2 H -0.8783 0.1005 -0.2152 0.017 Uiso 1 1 d R U . . .
B3 B -0.7459(8) 0.0110(3) -0.2384(6) 0.0135(15) Uani 1 1 d . . . . .
H3 H -0.8307 -0.0172 -0.2251 0.016 Uiso 1 1 d R U . . .
B4 B -0.6030(8) -0.0004(3) -0.3246(6) 0.0134(15) Uani 1 1 d . . . . .
H4 H -0.5932 -0.0345 -0.3733 0.016 Uiso 1 1 d R U . . .
B5 B -0.5514(8) 0.0624(3) -0.3750(6) 0.0162(15) Uani 1 1 d . . . . .
H5 H -0.5030 0.0726 -0.4445 0.019 Uiso 1 1 d R U . . .
B6 B -0.6612(7) 0.1129(3) -0.3185(6) 0.0105(13) Uani 1 1 d . . . . .
H6 H -0.6802 0.1536 -0.3411 0.013 Uiso 1 1 d R U . . .
B9 B -0.4370(8) 0.0312(3) -0.2631(6) 0.0126(14) Uani 1 1 d . . . . .
B10 B -0.5545(8) -0.0048(3) -0.1802(6) 0.0145(15) Uani 1 1 d . . . . .
H10 H -0.5382 -0.0441 -0.1488 0.017 Uiso 1 1 d R U . . .
B11 B -0.6603(8) 0.0503(3) -0.1250(6) 0.0139(15) Uani 1 1 d . . . . .
H11 H -0.6882 0.0477 -0.0461 0.017 Uiso 1 1 d R U . . .
O1 O -0.9998(5) 0.20109(19) -0.3058(4) 0.0201(10) Uani 1 1 d . . . . .
O2 O -1.1715(5) 0.2466(2) -0.0097(4) 0.0243(11) Uani 1 1 d . . . . .
O3 O -0.7380(6) 0.32555(19) -0.0820(4) 0.0237(11) Uani 1 1 d . . . . .
O4 O -0.7112(6) 0.2149(2) 0.1919(4) 0.0259(12) Uani 1 1 d . . . . .
O5 O -0.9833(6) 0.09207(19) 0.0146(4) 0.0239(11) Uani 1 1 d . . . . .
C6 C -0.9455(8) 0.2010(3) -0.2160(6) 0.0186(14) Uani 1 1 d . . . . .
C9 C -1.0519(7) 0.2315(3) -0.0249(5) 0.0161(14) Uani 1 1 d . . . . .
C10 C -0.7770(8) 0.2817(3) -0.0759(5) 0.0156(14) Uani 1 1 d . . . . .
C11 C -0.7613(7) 0.2101(3) 0.1039(5) 0.0163(14) Uani 1 1 d . . . . .
C12 C -0.9301(7) 0.1309(3) -0.0155(5) 0.0142(13) Uani 1 1 d . . . . .
H12 H -0.526(8) 0.029(3) -0.119(6) 0.019(19) Uiso 1 1 d . . . . .
C1S C -0.2215(8) 0.1326(3) 0.3100(6) 0.0195(14) Uani 1 1 d . . . . .
H1SA H -0.2487 0.0971 0.2734 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1206(2) 0.17124(8) 0.22427(16) 0.0327(4) Uani 1 1 d . . . . .
Cl2 Cl -0.1031(2) 0.11928(8) 0.43345(16) 0.0325(4) Uani 1 1 d . . . . .
Cl3 Cl -0.3928(2) 0.16460(8) 0.32922(17) 0.0329(4) Uani 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 C9 1.975(6) . ?
W1 C12 2.024(7) . ?
W1 C11 2.027(7) . ?
W1 C6 2.050(7) . ?
W1 C10 2.052(7) . ?
W1 S1 2.5615(15) . ?
S1 C7 1.801(6) . ?
S1 C5 1.811(6) . ?
S2 C8 1.794(6) . ?
S2 C4 1.797(7) . ?
N1 C2 1.484(9) . ?
N1 C3 1.496(8) . ?
N1 C1 1.516(8) . ?
N1 B9 1.587(8) . ?
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 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.600(8) . ?
C7 B11 1.619(9) . ?
C7 B2 1.708(9) . ?
C7 B6 1.725(9) . ?
C8 B9 1.627(9) . ?
C8 B6 1.744(9) . ?
C8 B5 1.758(10) . ?
B1 B2 1.737(10) . ?
B1 B6 1.771(10) . ?
B1 B3 1.786(11) . ?
B1 B4 1.790(10) . ?
B1 B5 1.795(10) . ?
B1 H1 1.0499 . ?
B2 B3 1.740(10) . ?
B2 B6 1.765(10) . ?
B2 B11 1.813(10) . ?
B2 H2 1.0501 . ?
B3 B10 1.773(10) . ?
B3 B11 1.786(10) . ?
B3 B4 1.790(10) . ?
B3 H3 1.0500 . ?
B4 B9 1.730(10) . ?
B4 B5 1.757(10) . ?
B4 B10 1.790(11) . ?
B4 H4 1.0503 . ?
B5 B9 1.769(11) . ?
B5 B6 1.785(9) . ?
B5 H5 1.0500 . ?
B6 H6 1.0496 . ?
B9 B10 1.800(10) . ?
B10 B11 1.838(10) . ?
B10 H10 1.0499 . ?
B10 H12 1.13(7) . ?
B11 H11 1.0499 . ?
B11 H12 1.28(7) . ?
O1 C6 1.149(8) . ?
O2 C9 1.157(8) . ?
O3 C10 1.143(8) . ?
O4 C11 1.125(8) . ?
O5 C12 1.154(8) . ?
C1S Cl3 1.748(7) . ?
C1S Cl2 1.754(7) . ?
C1S Cl1 1.766(7) . ?
C1S H1SA 1.0000 . ?

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
C9 W1 C12 85.0(3) . . ?
C9 W1 C11 91.0(3) . . ?
C12 W1 C11 85.6(3) . . ?
C9 W1 C6 87.6(3) . . ?
C12 W1 C6 95.8(3) . . ?
C11 W1 C6 177.9(3) . . ?
C9 W1 C10 90.8(3) . . ?
C12 W1 C10 172.5(2) . . ?
C11 W1 C10 88.3(3) . . ?
C6 W1 C10 90.2(3) . . ?
C9 W1 S1 175.10(19) . . ?
C12 W1 S1 96.71(18) . . ?
C11 W1 S1 93.66(18) . . ?
C6 W1 S1 87.69(18) . . ?
C10 W1 S1 87.98(18) . . ?
C7 S1 C5 99.8(3) . . ?
C7 S1 W1 114.97(19) . . ?
C5 S1 W1 109.1(2) . . ?
C8 S2 C4 106.1(3) . . ?
C2 N1 C3 108.6(5) . . ?
C2 N1 C1 109.0(5) . . ?
C3 N1 C1 106.0(5) . . ?
C2 N1 B9 109.3(5) . . ?
C3 N1 B9 110.7(5) . . ?
C1 N1 B9 113.2(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 . . ?
C8 C7 B11 110.8(5) . . ?
C8 C7 B2 111.4(5) . . ?
B11 C7 B2 66.0(4) . . ?
C8 C7 B6 63.1(4) . . ?
B11 C7 B6 117.7(5) . . ?
B2 C7 B6 61.9(4) . . ?
C8 C7 S1 114.7(4) . . ?
B11 C7 S1 123.6(4) . . ?
B2 C7 S1 121.6(4) . . ?
B6 C7 S1 111.8(4) . . ?
C7 C8 B9 113.7(5) . . ?
C7 C8 B6 61.9(4) . . ?
B9 C8 B6 114.3(5) . . ?
C7 C8 B5 111.6(5) . . ?
B9 C8 B5 62.9(4) . . ?
B6 C8 B5 61.3(4) . . ?
C7 C8 S2 117.6(4) . . ?
B9 C8 S2 118.4(4) . . ?
B6 C8 S2 118.5(4) . . ?
B5 C8 S2 121.1(4) . . ?
B2 B1 B6 60.4(4) . . ?
B2 B1 B3 59.2(4) . . ?
B6 B1 B3 106.5(5) . . ?
B2 B1 B4 107.7(5) . . ?
B6 B1 B4 106.2(5) . . ?
B3 B1 B4 60.1(4) . . ?
B2 B1 B5 108.8(5) . . ?
B6 B1 B5 60.1(4) . . ?
B3 B1 B5 107.0(5) . . ?
B4 B1 B5 58.7(4) . . ?
B2 B1 H1 115.2 . . ?
B6 B1 H1 120.9 . . ?
B3 B1 H1 120.2 . . ?
B4 B1 H1 127.2 . . ?
B5 B1 H1 126.9 . . ?
C7 B2 B1 105.6(5) . . ?
C7 B2 B3 101.9(5) . . ?
B1 B2 B3 61.8(4) . . ?
C7 B2 B6 59.5(4) . . ?
B1 B2 B6 60.7(4) . . ?
B3 B2 B6 108.7(5) . . ?
C7 B2 B11 54.7(4) . . ?
B1 B2 B11 109.7(5) . . ?
B3 B2 B11 60.3(4) . . ?
B6 B2 B11 106.2(5) . . ?
C7 B2 H2 112.5 . . ?
B1 B2 H2 134.6 . . ?
B3 B2 H2 129.1 . . ?
B6 B2 H2 120.8 . . ?
B11 B2 H2 112.2 . . ?
B2 B3 B10 112.8(5) . . ?
B2 B3 B1 59.0(4) . . ?
B10 B3 B1 110.8(5) . . ?
B2 B3 B11 61.9(4) . . ?
B10 B3 B11 62.2(4) . . ?
B1 B3 B11 108.8(5) . . ?
B2 B3 B4 107.6(5) . . ?
B10 B3 B4 60.3(4) . . ?
B1 B3 B4 60.1(4) . . ?
B11 B3 B4 108.0(5) . . ?
B2 B3 H3 120.6 . . ?
B10 B3 H3 116.3 . . ?
B1 B3 H3 124.9 . . ?
B11 B3 H3 117.4 . . ?
B4 B3 H3 124.6 . . ?
B9 B4 B5 61.0(4) . . ?
B9 B4 B10 61.5(4) . . ?
B5 B4 B10 112.1(5) . . ?
B9 B4 B1 108.4(5) . . ?
B5 B4 B1 60.8(4) . . ?
B10 B4 B1 109.8(5) . . ?
B9 B4 B3 106.5(5) . . ?
B5 B4 B3 108.5(5) . . ?
B10 B4 B3 59.4(4) . . ?
B1 B4 B3 59.8(4) . . ?
B9 B4 H4 118.8 . . ?
B5 B4 H4 117.1 . . ?
B10 B4 H4 120.2 . . ?
B1 B4 H4 122.5 . . ?
B3 B4 H4 126.6 . . ?
B4 B5 C8 100.0(5) . . ?
B4 B5 B9 58.8(4) . . ?
C8 B5 B9 55.0(4) . . ?
B4 B5 B6 107.1(5) . . ?
C8 B5 B6 59.0(4) . . ?
B9 B5 B6 105.7(5) . . ?
B4 B5 B1 60.5(4) . . ?
C8 B5 B1 102.3(5) . . ?
B9 B5 B1 106.5(5) . . ?
B6 B5 B1 59.3(4) . . ?
B4 B5 H5 131.7 . . ?
C8 B5 H5 117.8 . . ?
B9 B5 H5 120.1 . . ?
B6 B5 H5 117.7 . . ?
B1 B5 H5 130.2 . . ?
C7 B6 C8 55.0(3) . . ?
C7 B6 B2 58.6(4) . . ?
C8 B6 B2 102.4(5) . . ?
C7 B6 B1 103.4(5) . . ?
C8 B6 B1 103.8(5) . . ?
B2 B6 B1 58.8(4) . . ?
C7 B6 B5 104.7(5) . . ?
C8 B6 B5 59.7(4) . . ?
B2 B6 B5 108.0(5) . . ?
B1 B6 B5 60.6(4) . . ?
C7 B6 H6 111.8 . . ?
C8 B6 H6 117.9 . . ?
B2 B6 H6 120.3 . . ?
B1 B6 H6 135.8 . . ?
B5 B6 H6 129.6 . . ?
N1 B9 C8 124.8(5) . . ?
N1 B9 B4 123.2(5) . . ?
C8 B9 B4 106.6(5) . . ?
N1 B9 B5 122.8(5) . . ?
C8 B9 B5 62.2(4) . . ?
B4 B9 B5 60.3(4) . . ?
N1 B9 B10 117.7(5) . . ?
C8 B9 B10 106.0(5) . . ?
B4 B9 B10 60.9(4) . . ?
B5 B9 B10 111.1(5) . . ?
B3 B10 B4 60.3(4) . . ?
B3 B10 B9 104.3(5) . . ?
B4 B10 B9 57.6(4) . . ?
B3 B10 B11 59.3(4) . . ?
B4 B10 B11 105.8(5) . . ?
B9 B10 B11 102.3(5) . . ?
B3 B10 H10 115.1 . . ?
B4 B10 H10 115.4 . . ?
B9 B10 H10 127.8 . . ?
B11 B10 H10 126.5 . . ?
B3 B10 H12 102(4) . . ?
B4 B10 H12 129(4) . . ?
B9 B10 H12 86(4) . . ?
B11 B10 H12 44(4) . . ?
H10 B10 H12 115.5 . . ?
C7 B11 B3 103.6(5) . . ?
C7 B11 B2 59.4(4) . . ?
B3 B11 B2 57.8(4) . . ?
C7 B11 B10 106.9(5) . . ?
B3 B11 B10 58.6(4) . . ?
B2 B11 B10 106.6(5) . . ?
C7 B11 H11 124.1 . . ?
B3 B11 H11 125.3 . . ?
B2 B11 H11 124.3 . . ?
B10 B11 H11 120.4 . . ?
C7 B11 H12 94(3) . . ?
B3 B11 H12 96(3) . . ?
B2 B11 H12 131(3) . . ?
B10 B11 H12 37(3) . . ?
H11 B11 H12 105.2 . . ?
O1 C6 W1 177.6(6) . . ?
O2 C9 W1 177.9(6) . . ?
O3 C10 W1 176.2(5) . . ?
O4 C11 W1 178.0(6) . . ?
O5 C12 W1 172.8(5) . . ?
Cl3 C1S Cl2 112.1(4) . . ?
Cl3 C1S Cl1 110.9(4) . . ?
Cl2 C1S Cl1 110.2(4) . . ?
Cl3 C1S H1SA 107.8 . . ?
Cl2 C1S H1SA 107.8 . . ?
Cl1 C1S H1SA 107.8 . . ?

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
C5 S1 C7 C8 -85.0(5) . . . . ?
W1 S1 C7 C8 158.4(3) . . . . ?
C5 S1 C7 B11 55.6(5) . . . . ?
W1 S1 C7 B11 -61.0(5) . . . . ?
C5 S1 C7 B2 136.0(5) . . . . ?
W1 S1 C7 B2 19.4(6) . . . . ?
C5 S1 C7 B6 -154.4(4) . . . . ?
W1 S1 C7 B6 89.0(4) . . . . ?
B11 C7 C8 B9 5.4(7) . . . . ?
B2 C7 C8 B9 -66.0(7) . . . . ?
B6 C7 C8 B9 -106.0(5) . . . . ?
S1 C7 C8 B9 151.0(4) . . . . ?
B11 C7 C8 B6 111.4(5) . . . . ?
B2 C7 C8 B6 40.0(5) . . . . ?
S1 C7 C8 B6 -103.1(5) . . . . ?
B11 C7 C8 B5 74.2(6) . . . . ?
B2 C7 C8 B5 2.8(7) . . . . ?
B6 C7 C8 B5 -37.2(5) . . . . ?
S1 C7 C8 B5 -140.2(4) . . . . ?
B11 C7 C8 S2 -139.3(5) . . . . ?
B2 C7 C8 S2 149.3(4) . . . . ?
B6 C7 C8 S2 109.3(5) . . . . ?
S1 C7 C8 S2 6.3(6) . . . . ?
C4 S2 C8 C7 -85.3(5) . . . . ?
C4 S2 C8 B9 131.7(5) . . . . ?
C4 S2 C8 B6 -14.0(5) . . . . ?
C4 S2 C8 B5 57.9(5) . . . . ?
C8 C7 B2 B1 0.6(7) . . . . ?
B11 C7 B2 B1 -103.4(5) . . . . ?
B6 C7 B2 B1 41.1(5) . . . . ?
S1 C7 B2 B1 140.7(5) . . . . ?
C8 C7 B2 B3 64.4(6) . . . . ?
B11 C7 B2 B3 -39.7(5) . . . . ?
B6 C7 B2 B3 104.9(5) . . . . ?
S1 C7 B2 B3 -155.5(4) . . . . ?
C8 C7 B2 B6 -40.5(5) . . . . ?
B11 C7 B2 B6 -144.5(5) . . . . ?
S1 C7 B2 B6 99.6(5) . . . . ?
C8 C7 B2 B11 104.0(5) . . . . ?
B6 C7 B2 B11 144.5(5) . . . . ?
S1 C7 B2 B11 -115.9(5) . . . . ?
B6 B1 B2 C7 -40.5(4) . . . . ?
B3 B1 B2 C7 95.4(5) . . . . ?
B4 B1 B2 C7 58.5(6) . . . . ?
B5 B1 B2 C7 -3.7(7) . . . . ?
B6 B1 B2 B3 -135.9(5) . . . . ?
B4 B1 B2 B3 -36.9(5) . . . . ?
B5 B1 B2 B3 -99.0(5) . . . . ?
B3 B1 B2 B6 135.9(5) . . . . ?
B4 B1 B2 B6 99.0(5) . . . . ?
B5 B1 B2 B6 36.9(5) . . . . ?
B6 B1 B2 B11 -98.0(5) . . . . ?
B3 B1 B2 B11 37.9(5) . . . . ?
B4 B1 B2 B11 1.0(6) . . . . ?
B5 B1 B2 B11 -61.1(6) . . . . ?
C7 B2 B3 B10 -0.1(7) . . . . ?
B1 B2 B3 B10 101.3(6) . . . . ?
B6 B2 B3 B10 61.5(7) . . . . ?
B11 B2 B3 B10 -36.9(5) . . . . ?
C7 B2 B3 B1 -101.5(5) . . . . ?
B6 B2 B3 B1 -39.9(5) . . . . ?
B11 B2 B3 B1 -138.3(5) . . . . ?
C7 B2 B3 B11 36.8(4) . . . . ?
B1 B2 B3 B11 138.3(5) . . . . ?
B6 B2 B3 B11 98.4(5) . . . . ?
C7 B2 B3 B4 -64.6(6) . . . . ?
B1 B2 B3 B4 36.9(5) . . . . ?
B6 B2 B3 B4 -3.0(7) . . . . ?
B11 B2 B3 B4 -101.4(5) . . . . ?
B6 B1 B3 B2 39.1(4) . . . . ?
B4 B1 B3 B2 138.7(5) . . . . ?
B5 B1 B3 B2 102.2(5) . . . . ?
B2 B1 B3 B10 -104.8(6) . . . . ?
B6 B1 B3 B10 -65.7(6) . . . . ?
B4 B1 B3 B10 33.9(5) . . . . ?
B5 B1 B3 B10 -2.7(7) . . . . ?
B2 B1 B3 B11 -38.3(5) . . . . ?
B6 B1 B3 B11 0.8(6) . . . . ?
B4 B1 B3 B11 100.4(5) . . . . ?
B5 B1 B3 B11 63.9(6) . . . . ?
B2 B1 B3 B4 -138.7(5) . . . . ?
B6 B1 B3 B4 -99.6(5) . . . . ?
B5 B1 B3 B4 -36.6(5) . . . . ?
B2 B1 B4 B9 -62.3(6) . . . . ?
B6 B1 B4 B9 1.2(7) . . . . ?
B3 B1 B4 B9 -98.8(6) . . . . ?
B5 B1 B4 B9 39.4(5) . . . . ?
B2 B1 B4 B5 -101.7(5) . . . . ?
B6 B1 B4 B5 -38.2(5) . . . . ?
B3 B1 B4 B5 -138.2(5) . . . . ?
B2 B1 B4 B10 3.2(6) . . . . ?
B6 B1 B4 B10 66.7(6) . . . . ?
B3 B1 B4 B10 -33.3(5) . . . . ?
B5 B1 B4 B10 104.9(5) . . . . ?
B2 B1 B4 B3 36.5(5) . . . . ?
B6 B1 B4 B3 100.0(5) . . . . ?
B5 B1 B4 B3 138.2(5) . . . . ?
B2 B3 B4 B9 65.7(6) . . . . ?
B10 B3 B4 B9 -41.1(5) . . . . ?
B1 B3 B4 B9 102.1(5) . . . . ?
B11 B3 B4 B9 0.3(7) . . . . ?
B2 B3 B4 B5 1.4(7) . . . . ?
B10 B3 B4 B5 -105.3(5) . . . . ?
B1 B3 B4 B5 37.8(5) . . . . ?
B11 B3 B4 B5 -63.9(6) . . . . ?
B2 B3 B4 B10 106.7(5) . . . . ?
B1 B3 B4 B10 143.1(5) . . . . ?
B11 B3 B4 B10 41.4(5) . . . . ?
B2 B3 B4 B1 -36.4(5) . . . . ?
B10 B3 B4 B1 -143.1(5) . . . . ?
B11 B3 B4 B1 -101.7(5) . . . . ?
B9 B4 B5 C8 -37.9(4) . . . . ?
B10 B4 B5 C8 -2.5(6) . . . . ?
B1 B4 B5 C8 98.5(5) . . . . ?
B3 B4 B5 C8 61.1(6) . . . . ?
B10 B4 B5 B9 35.4(5) . . . . ?
B1 B4 B5 B9 136.5(5) . . . . ?
B3 B4 B5 B9 99.0(5) . . . . ?
B9 B4 B5 B6 -98.4(5) . . . . ?
B10 B4 B5 B6 -63.0(6) . . . . ?
B1 B4 B5 B6 38.1(5) . . . . ?
B3 B4 B5 B6 0.7(7) . . . . ?
B9 B4 B5 B1 -136.5(5) . . . . ?
B10 B4 B5 B1 -101.1(5) . . . . ?
B3 B4 B5 B1 -37.4(5) . . . . ?
C7 C8 B5 B4 -66.6(6) . . . . ?
B9 C8 B5 B4 39.9(4) . . . . ?
B6 C8 B5 B4 -104.0(5) . . . . ?
S2 C8 B5 B4 148.3(4) . . . . ?
C7 C8 B5 B9 -106.5(5) . . . . ?
B6 C8 B5 B9 -143.9(5) . . . . ?
S2 C8 B5 B9 108.3(5) . . . . ?
C7 C8 B5 B6 37.4(5) . . . . ?
B9 C8 B5 B6 143.9(5) . . . . ?
S2 C8 B5 B6 -107.7(5) . . . . ?
C7 C8 B5 B1 -4.8(6) . . . . ?
B9 C8 B5 B1 101.7(5) . . . . ?
B6 C8 B5 B1 -42.2(4) . . . . ?
S2 C8 B5 B1 -150.0(4) . . . . ?
B2 B1 B5 B4 99.7(6) . . . . ?
B6 B1 B5 B4 136.7(5) . . . . ?
B3 B1 B5 B4 37.2(5) . . . . ?
B2 B1 B5 C8 5.0(6) . . . . ?
B6 B1 B5 C8 42.1(4) . . . . ?
B3 B1 B5 C8 -57.5(6) . . . . ?
B4 B1 B5 C8 -94.7(5) . . . . ?
B2 B1 B5 B9 61.8(6) . . . . ?
B6 B1 B5 B9 98.8(5) . . . . ?
B3 B1 B5 B9 -0.7(6) . . . . ?
B4 B1 B5 B9 -37.9(5) . . . . ?
B2 B1 B5 B6 -37.0(5) . . . . ?
B3 B1 B5 B6 -99.5(5) . . . . ?
B4 B1 B5 B6 -136.7(5) . . . . ?
B11 C7 B6 C8 -100.6(5) . . . . ?
B2 C7 B6 C8 -137.3(5) . . . . ?
S1 C7 B6 C8 107.5(4) . . . . ?
C8 C7 B6 B2 137.3(5) . . . . ?
B11 C7 B6 B2 36.8(5) . . . . ?
S1 C7 B6 B2 -115.2(4) . . . . ?
C8 C7 B6 B1 97.6(5) . . . . ?
B11 C7 B6 B1 -3.0(6) . . . . ?
B2 C7 B6 B1 -39.7(4) . . . . ?
S1 C7 B6 B1 -154.9(4) . . . . ?
C8 C7 B6 B5 34.9(4) . . . . ?
B11 C7 B6 B5 -65.7(6) . . . . ?
B2 C7 B6 B5 -102.4(5) . . . . ?
S1 C7 B6 B5 142.4(4) . . . . ?
B9 C8 B6 C7 105.0(6) . . . . ?
B5 C8 B6 C7 140.2(5) . . . . ?
S2 C8 B6 C7 -108.0(5) . . . . ?
C7 C8 B6 B2 -36.3(4) . . . . ?
B9 C8 B6 B2 68.7(6) . . . . ?
B5 C8 B6 B2 103.8(5) . . . . ?
S2 C8 B6 B2 -144.3(4) . . . . ?
C7 C8 B6 B1 -96.9(5) . . . . ?
B9 C8 B6 B1 8.2(7) . . . . ?
B5 C8 B6 B1 43.3(5) . . . . ?
S2 C8 B6 B1 155.2(4) . . . . ?
C7 C8 B6 B5 -140.2(5) . . . . ?
B9 C8 B6 B5 -35.1(5) . . . . ?
S2 C8 B6 B5 111.9(5) . . . . ?
B1 B2 B6 C7 -133.4(5) . . . . ?
B3 B2 B6 C7 -93.0(5) . . . . ?
B11 B2 B6 C7 -29.5(4) . . . . ?
C7 B2 B6 C8 34.6(4) . . . . ?
B1 B2 B6 C8 -98.8(5) . . . . ?
B3 B2 B6 C8 -58.4(6) . . . . ?
B11 B2 B6 C8 5.1(6) . . . . ?
C7 B2 B6 B1 133.4(5) . . . . ?
B3 B2 B6 B1 40.4(5) . . . . ?
B11 B2 B6 B1 103.9(5) . . . . ?
C7 B2 B6 B5 96.5(5) . . . . ?
B1 B2 B6 B5 -36.9(5) . . . . ?
B3 B2 B6 B5 3.5(7) . . . . ?
B11 B2 B6 B5 67.0(6) . . . . ?
B2 B1 B6 C7 39.6(4) . . . . ?
B3 B1 B6 C7 1.0(6) . . . . ?
B4 B1 B6 C7 -61.9(5) . . . . ?
B5 B1 B6 C7 -99.5(5) . . . . ?
B2 B1 B6 C8 96.3(5) . . . . ?
B3 B1 B6 C8 57.7(5) . . . . ?
B4 B1 B6 C8 -5.2(6) . . . . ?
B5 B1 B6 C8 -42.8(5) . . . . ?
B3 B1 B6 B2 -38.6(4) . . . . ?
B4 B1 B6 B2 -101.5(5) . . . . ?
B5 B1 B6 B2 -139.1(5) . . . . ?
B2 B1 B6 B5 139.1(5) . . . . ?
B3 B1 B6 B5 100.5(5) . . . . ?
B4 B1 B6 B5 37.6(5) . . . . ?
B4 B5 B6 C7 58.7(6) . . . . ?
C8 B5 B6 C7 -32.8(4) . . . . ?
B9 B5 B6 C7 -2.8(6) . . . . ?
B1 B5 B6 C7 97.4(5) . . . . ?
B4 B5 B6 C8 91.6(5) . . . . ?
B9 B5 B6 C8 30.1(4) . . . . ?
B1 B5 B6 C8 130.2(5) . . . . ?
B4 B5 B6 B2 -2.5(7) . . . . ?
C8 B5 B6 B2 -94.1(5) . . . . ?
B9 B5 B6 B2 -64.0(6) . . . . ?
B1 B5 B6 B2 36.1(5) . . . . ?
B4 B5 B6 B1 -38.7(5) . . . . ?
C8 B5 B6 B1 -130.2(5) . . . . ?
B9 B5 B6 B1 -100.1(5) . . . . ?
C2 N1 B9 C8 62.5(8) . . . . ?
C3 N1 B9 C8 -177.9(6) . . . . ?
C1 N1 B9 C8 -59.1(8) . . . . ?
C2 N1 B9 B4 -147.2(6) . . . . ?
C3 N1 B9 B4 -27.6(8) . . . . ?
C1 N1 B9 B4 91.2(7) . . . . ?
C2 N1 B9 B5 139.3(6) . . . . ?
C3 N1 B9 B5 -101.1(7) . . . . ?
C1 N1 B9 B5 17.7(8) . . . . ?
C2 N1 B9 B10 -75.4(7) . . . . ?
C3 N1 B9 B10 44.2(8) . . . . ?
C1 N1 B9 B10 162.9(5) . . . . ?
C7 C8 B9 N1 -144.6(6) . . . . ?
B6 C8 B9 N1 146.8(6) . . . . ?
B5 C8 B9 N1 112.3(7) . . . . ?
S2 C8 B9 N1 -0.2(9) . . . . ?
C7 C8 B9 B4 61.0(7) . . . . ?
B6 C8 B9 B4 -7.5(7) . . . . ?
B5 C8 B9 B4 -42.1(5) . . . . ?
S2 C8 B9 B4 -154.6(4) . . . . ?
C7 C8 B9 B5 103.1(5) . . . . ?
B6 C8 B9 B5 34.5(5) . . . . ?
S2 C8 B9 B5 -112.5(5) . . . . ?
C7 C8 B9 B10 -2.7(7) . . . . ?
B6 C8 B9 B10 -71.3(6) . . . . ?
B5 C8 B9 B10 -105.8(5) . . . . ?
S2 C8 B9 B10 141.7(5) . . . . ?
B5 B4 B9 N1 -111.9(7) . . . . ?
B10 B4 B9 N1 105.8(7) . . . . ?
B1 B4 B9 N1 -151.2(6) . . . . ?
B3 B4 B9 N1 145.8(6) . . . . ?
B5 B4 B9 C8 43.0(5) . . . . ?
B10 B4 B9 C8 -99.4(5) . . . . ?
B1 B4 B9 C8 3.7(7) . . . . ?
B3 B4 B9 C8 -59.3(6) . . . . ?
B10 B4 B9 B5 -142.4(5) . . . . ?
B1 B4 B9 B5 -39.3(5) . . . . ?
B3 B4 B9 B5 -102.3(5) . . . . ?
B5 B4 B9 B10 142.4(5) . . . . ?
B1 B4 B9 B10 103.0(5) . . . . ?
B3 B4 B9 B10 40.0(5) . . . . ?
B4 B5 B9 N1 112.4(7) . . . . ?
C8 B5 B9 N1 -115.3(7) . . . . ?
B6 B5 B9 N1 -146.9(5) . . . . ?
B1 B5 B9 N1 151.1(6) . . . . ?
B4 B5 B9 C8 -132.3(5) . . . . ?
B6 B5 B9 C8 -31.6(4) . . . . ?
B1 B5 B9 C8 -93.6(5) . . . . ?
C8 B5 B9 B4 132.3(5) . . . . ?
B6 B5 B9 B4 100.7(5) . . . . ?
B1 B5 B9 B4 38.7(5) . . . . ?
B4 B5 B9 B10 -34.9(5) . . . . ?
C8 B5 B9 B10 97.5(5) . . . . ?
B6 B5 B9 B10 65.8(6) . . . . ?
B1 B5 B9 B10 3.9(7) . . . . ?
B2 B3 B10 B4 -97.9(6) . . . . ?
B1 B3 B10 B4 -33.8(5) . . . . ?
B11 B3 B10 B4 -134.7(5) . . . . ?
B2 B3 B10 B9 -59.2(6) . . . . ?
B1 B3 B10 B9 4.8(7) . . . . ?
B11 B3 B10 B9 -96.0(5) . . . . ?
B4 B3 B10 B9 38.6(4) . . . . ?
B2 B3 B10 B11 36.8(5) . . . . ?
B1 B3 B10 B11 100.9(6) . . . . ?
B4 B3 B10 B11 134.7(5) . . . . ?
B9 B4 B10 B3 134.2(5) . . . . ?
B5 B4 B10 B3 99.0(5) . . . . ?
B1 B4 B10 B3 33.4(5) . . . . ?
B5 B4 B10 B9 -35.2(5) . . . . ?
B1 B4 B10 B9 -100.8(5) . . . . ?
B3 B4 B10 B9 -134.2(5) . . . . ?
B9 B4 B10 B11 94.8(5) . . . . ?
B5 B4 B10 B11 59.6(6) . . . . ?
B1 B4 B10 B11 -6.0(6) . . . . ?
B3 B4 B10 B11 -39.4(4) . . . . ?
N1 B9 B10 B3 -154.5(5) . . . . ?
C8 B9 B10 B3 60.4(6) . . . . ?
B4 B9 B10 B3 -40.0(5) . . . . ?
B5 B9 B10 B3 -5.4(7) . . . . ?
N1 B9 B10 B4 -114.5(6) . . . . ?
C8 B9 B10 B4 100.4(5) . . . . ?
B5 B9 B10 B4 34.6(5) . . . . ?
N1 B9 B10 B11 144.5(5) . . . . ?
C8 B9 B10 B11 -0.6(6) . . . . ?
B4 B9 B10 B11 -101.0(5) . . . . ?
B5 B9 B10 B11 -66.4(6) . . . . ?
C8 C7 B11 B3 -66.3(6) . . . . ?
B2 C7 B11 B3 38.7(4) . . . . ?
B6 C7 B11 B3 3.4(6) . . . . ?
S1 C7 B11 B3 151.8(4) . . . . ?
C8 C7 B11 B2 -105.0(5) . . . . ?
B6 C7 B11 B2 -35.3(5) . . . . ?
S1 C7 B11 B2 113.1(5) . . . . ?
C8 C7 B11 B10 -5.4(6) . . . . ?
B2 C7 B11 B10 99.6(5) . . . . ?
B6 C7 B11 B10 64.3(6) . . . . ?
S1 C7 B11 B10 -147.4(4) . . . . ?
B2 B3 B11 C7 -39.5(4) . . . . ?
B10 B3 B11 C7 101.7(5) . . . . ?
B1 B3 B11 C7 -2.5(6) . . . . ?
B4 B3 B11 C7 61.2(6) . . . . ?
B10 B3 B11 B2 141.2(5) . . . . ?
B1 B3 B11 B2 37.1(4) . . . . ?
B4 B3 B11 B2 100.7(5) . . . . ?
B2 B3 B11 B10 -141.2(5) . . . . ?
B1 B3 B11 B10 -104.2(5) . . . . ?
B4 B3 B11 B10 -40.5(5) . . . . ?
B1 B2 B11 C7 95.5(5) . . . . ?
B3 B2 B11 C7 134.0(5) . . . . ?
B6 B2 B11 C7 31.4(4) . . . . ?
C7 B2 B11 B3 -134.0(5) . . . . ?
B1 B2 B11 B3 -38.5(5) . . . . ?
B6 B2 B11 B3 -102.6(5) . . . . ?
C7 B2 B11 B10 -100.2(5) . . . . ?
B1 B2 B11 B10 -4.7(6) . . . . ?
B3 B2 B11 B10 33.9(4) . . . . ?
B6 B2 B11 B10 -68.8(6) . . . . ?
B3 B10 B11 C7 -95.8(5) . . . . ?
B4 B10 B11 C7 -55.9(6) . . . . ?
B9 B10 B11 C7 3.6(6) . . . . ?
B4 B10 B11 B3 40.0(5) . . . . ?
B9 B10 B11 B3 99.4(5) . . . . ?
B3 B10 B11 B2 -33.6(5) . . . . ?
B4 B10 B11 B2 6.4(6) . . . . ?
B9 B10 B11 B2 65.9(6) . . . . ?

_refine_diff_density_max         1.589
_refine_diff_density_min         -2.837
_refine_diff_density_rms         0.166

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_t212
_database_code_depnum_ccdc_archive 'CCDC 1988626'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu.  Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia
Russia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H24 B9 N O4 S2 W'
_chemical_formula_sum            'C11 H24 B9 N O4 S2 W'
_chemical_formula_weight         579.57

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.2287(9)
_cell_length_b                   12.8890(12)
_cell_length_c                   17.9254(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.325(2)
_cell_angle_gamma                90
_cell_volume                     2104.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9533
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.25

_exptl_crystal_description       prizm
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.706
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95178
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5718
_reflns_number_gt                5411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+3.5071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5718
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.11676(2) 0.13495(2) 0.22346(2) 0.01453(3) Uani 1 1 d . . . . .
S1 S 0.32939(6) 0.05390(4) 0.17219(3) 0.01572(10) Uani 1 1 d . . . . .
S2 S 0.11514(6) 0.24829(4) 0.10709(3) 0.01480(10) Uani 1 1 d . . . . .
O1 O -0.1165(2) 0.26071(18) 0.29411(12) 0.0328(5) Uani 1 1 d . . . . .
O2 O 0.1277(2) -0.00655(16) 0.36605(11) 0.0279(4) Uani 1 1 d . . . . .
O3 O -0.1175(2) -0.02208(18) 0.13664(13) 0.0355(5) Uani 1 1 d . . . . .
O4 O 0.3496(2) 0.27600(16) 0.32667(11) 0.0286(4) Uani 1 1 d . . . . .
N1 N 0.3055(2) 0.47332(15) 0.12688(10) 0.0143(3) Uani 1 1 d . . . . .
C1 C -0.0340(3) 0.2149(2) 0.26540(14) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.1271(2) 0.04454(19) 0.31345(13) 0.0188(4) Uani 1 1 d . . . . .
C3 C -0.0342(3) 0.0356(2) 0.16621(14) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.2673(3) 0.22657(19) 0.28775(13) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.2747(3) -0.0420(2) 0.09941(16) 0.0269(5) Uani 1 1 d . . . . .
H5A H 0.3589 -0.0597 0.0749 0.040 Uiso 1 1 calc R U . . .
H5B H 0.1956 -0.0139 0.0618 0.040 Uiso 1 1 calc R U . . .
H5C H 0.2398 -0.1045 0.1222 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0228(3) 0.1904(2) 0.02004(14) 0.0243(5) Uani 1 1 d . . . . .
H6A H 0.0465 0.2297 -0.0232 0.036 Uiso 1 1 calc R U . . .
H6B H -0.0836 0.1918 0.0194 0.036 Uiso 1 1 calc R U . . .
H6C H 0.0554 0.1184 0.0169 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4055(2) 0.16108(17) 0.12832(12) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.3059(2) 0.25690(17) 0.09789(12) 0.0131(4) Uani 1 1 d . . . . .
C9 C 0.1819(3) 0.50298(19) 0.06518(13) 0.0190(4) Uani 1 1 d . . . . .
H9A H 0.1380 0.5683 0.0785 0.029 Uiso 1 1 calc R U . . .
H9B H 0.1072 0.4483 0.0592 0.029 Uiso 1 1 calc R U . . .
H9C H 0.2200 0.5117 0.0176 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2478(3) 0.46689(18) 0.20059(12) 0.0177(4) Uani 1 1 d . . . . .
H10A H 0.2035 0.5334 0.2108 0.027 Uiso 1 1 calc R U . . .
H10B H 0.3288 0.4511 0.2415 0.027 Uiso 1 1 calc R U . . .
H10C H 0.1736 0.4120 0.1975 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4139(3) 0.56155(18) 0.13415(13) 0.0178(4) Uani 1 1 d . . . . .
H11A H 0.3656 0.6254 0.1468 0.027 Uiso 1 1 calc R U . . .
H11B H 0.4501 0.5709 0.0861 0.027 Uiso 1 1 calc R U . . .
H11C H 0.4965 0.5458 0.1742 0.027 Uiso 1 1 calc R U . . .
B1 B 0.5297(3) 0.2443(2) 0.01398(14) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.5722 0.2362 -0.0408 0.020 Uiso 1 1 calc R U . . .
B2 B 0.5491(3) 0.1440(2) 0.08104(14) 0.0167(5) Uani 1 1 d . . . . .
H2 H 0.6027 0.0687 0.0702 0.020 Uiso 1 1 calc R U . . .
B3 B 0.3729(3) 0.1765(2) 0.03233(14) 0.0157(4) Uani 1 1 d . . . . .
H3 H 0.3069 0.1230 -0.0092 0.019 Uiso 1 1 calc R U . . .
B4 B 0.3654(3) 0.3135(2) 0.02015(13) 0.0148(4) Uani 1 1 d . . . . .
H4 H 0.2962 0.3494 -0.0304 0.018 Uiso 1 1 calc R U . . .
B5 B 0.5348(3) 0.36420(19) 0.06365(14) 0.0149(4) Uani 1 1 d . . . . .
H5 H 0.5794 0.4360 0.0404 0.018 Uiso 1 1 calc R U . . .
B6 B 0.6507(3) 0.2594(2) 0.10340(14) 0.0164(4) Uani 1 1 d . . . . .
H6 H 0.7732 0.2602 0.1079 0.020 Uiso 1 1 calc R U . . .
B9 B 0.3863(3) 0.36838(18) 0.11226(13) 0.0129(4) Uani 1 1 d . . . . .
B10 B 0.5674(3) 0.3423(2) 0.16354(14) 0.0154(4) Uani 1 1 d . . . . .
H10 H 0.6021 0.3881 0.2165 0.019 Uiso 1 1 calc R U . . .
B11 B 0.5638(3) 0.2008(2) 0.17405(14) 0.0152(4) Uani 1 1 d . . . . .
H11 H 0.5897 0.1746 0.2343 0.018 Uiso 1 1 calc R U . . .
H12 H 0.504(4) 0.286(3) 0.198(2) 0.036(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 1.975(2) . ?
W1 C2 1.980(2) . ?
W1 C4 2.033(2) . ?
W1 C3 2.042(3) . ?
W1 S1 2.5242(6) . ?
W1 S2 2.5448(6) . ?
S1 C7 1.789(2) . ?
S1 C5 1.809(3) . ?
S2 C8 1.798(2) . ?
S2 C6 1.813(2) . ?
O1 C1 1.149(3) . ?
O2 C2 1.149(3) . ?
O3 C3 1.137(3) . ?
O4 C4 1.139(3) . ?
N1 C9 1.504(3) . ?
N1 C10 1.505(3) . ?
N1 C11 1.506(3) . ?
N1 B9 1.587(3) . ?
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 1.583(3) . ?
C7 B11 1.637(3) . ?
C7 B2 1.699(3) . ?
C7 B3 1.710(3) . ?
C8 B9 1.619(3) . ?
C8 B4 1.739(3) . ?
C8 B3 1.753(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B1 B2 1.755(4) . ?
B1 B3 1.766(4) . ?
B1 B4 1.778(4) . ?
B1 B5 1.780(4) . ?
B1 B6 1.810(4) . ?
B1 H1 1.1200 . ?
B2 B3 1.767(4) . ?
B2 B6 1.770(4) . ?
B2 B11 1.806(4) . ?
B2 H2 1.1200 . ?
B3 B4 1.779(4) . ?
B3 H3 1.1200 . ?
B4 B5 1.757(4) . ?
B4 B9 1.778(3) . ?
B4 H4 1.1200 . ?
B5 B9 1.740(3) . ?
B5 B10 1.789(4) . ?
B5 B6 1.797(4) . ?
B5 H5 1.1200 . ?
B6 B11 1.774(3) . ?
B6 B10 1.779(4) . ?
B6 H6 1.1200 . ?
B9 B10 1.803(4) . ?
B10 B11 1.835(4) . ?
B10 H10 1.1200 . ?
B10 H12 1.17(4) . ?
B11 H11 1.1200 . ?
B11 H12 1.34(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 W1 C2 86.62(10) . . ?
C1 W1 C4 86.58(9) . . ?
C2 W1 C4 86.65(9) . . ?
C1 W1 C3 93.04(10) . . ?
C2 W1 C3 88.82(10) . . ?
C4 W1 C3 175.47(9) . . ?
C1 W1 S1 172.57(7) . . ?
C2 W1 S1 96.62(7) . . ?
C4 W1 S1 86.93(7) . . ?
C3 W1 S1 93.71(7) . . ?
C1 W1 S2 95.83(7) . . ?
C2 W1 S2 177.37(7) . . ?
C4 W1 S2 92.51(7) . . ?
C3 W1 S2 92.01(7) . . ?
S1 W1 S2 80.834(18) . . ?
C7 S1 C5 107.13(11) . . ?
C7 S1 W1 102.96(7) . . ?
C5 S1 W1 113.75(9) . . ?
C8 S2 C6 106.10(11) . . ?
C8 S2 W1 103.58(7) . . ?
C6 S2 W1 114.12(9) . . ?
C9 N1 C10 109.01(17) . . ?
C9 N1 C11 106.59(17) . . ?
C10 N1 C11 106.86(17) . . ?
C9 N1 B9 114.57(17) . . ?
C10 N1 B9 109.92(17) . . ?
C11 N1 B9 109.55(17) . . ?
O1 C1 W1 175.8(2) . . ?
O2 C2 W1 177.3(2) . . ?
O3 C3 W1 177.4(2) . . ?
O4 C4 W1 176.8(2) . . ?
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 110.47(18) . . ?
C8 C7 B2 112.69(17) . . ?
B11 C7 B2 65.52(15) . . ?
C8 C7 B3 64.20(14) . . ?
B11 C7 B3 117.69(17) . . ?
B2 C7 B3 62.44(14) . . ?
C8 C7 S1 120.44(15) . . ?
B11 C7 S1 113.80(15) . . ?
B2 C7 S1 120.84(15) . . ?
B3 C7 S1 120.99(15) . . ?
C7 C8 B9 114.34(17) . . ?
C7 C8 B4 111.25(16) . . ?
B9 C8 B4 63.83(14) . . ?
C7 C8 B3 61.42(14) . . ?
B9 C8 B3 115.39(17) . . ?
B4 C8 B3 61.25(14) . . ?
C7 C8 S2 116.28(15) . . ?
B9 C8 S2 118.08(15) . . ?
B4 C8 S2 122.71(14) . . ?
B3 C8 S2 118.83(14) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B2 B1 B3 60.25(15) . . ?
B2 B1 B4 108.70(17) . . ?
B3 B1 B4 60.26(14) . . ?
B2 B1 B5 107.79(17) . . ?
B3 B1 B5 107.02(17) . . ?
B4 B1 B5 59.17(14) . . ?
B2 B1 B6 59.52(14) . . ?
B3 B1 B6 107.17(17) . . ?
B4 B1 B6 107.52(17) . . ?
B5 B1 B6 60.05(14) . . ?
B2 B1 H1 121.4 . . ?
B3 B1 H1 122.1 . . ?
B4 B1 H1 121.6 . . ?
B5 B1 H1 122.3 . . ?
B6 B1 H1 122.2 . . ?
C7 B2 B1 104.15(17) . . ?
C7 B2 B3 59.07(14) . . ?
B1 B2 B3 60.17(14) . . ?
C7 B2 B6 101.85(17) . . ?
B1 B2 B6 61.78(15) . . ?
B3 B2 B6 108.87(18) . . ?
C7 B2 B11 55.58(13) . . ?
B1 B2 B11 108.52(18) . . ?
B3 B2 B11 106.56(17) . . ?
B6 B2 B11 59.49(14) . . ?
C7 B2 H2 126.9 . . ?
B1 B2 H2 121.3 . . ?
B3 B2 H2 121.1 . . ?
B6 B2 H2 122.3 . . ?
B11 B2 H2 122.8 . . ?
C7 B3 C8 54.39(12) . . ?
C7 B3 B1 103.26(17) . . ?
C8 B3 B1 102.79(17) . . ?
C7 B3 B2 58.49(14) . . ?
C8 B3 B2 101.86(16) . . ?
B1 B3 B2 59.57(14) . . ?
C7 B3 B4 103.66(17) . . ?
C8 B3 B4 58.98(13) . . ?
B1 B3 B4 60.21(14) . . ?
B2 B3 B4 108.12(18) . . ?
C7 B3 H3 125.8 . . ?
C8 B3 H3 126.6 . . ?
B1 B3 H3 123.7 . . ?
B2 B3 H3 122.7 . . ?
B4 B3 H3 121.5 . . ?
C8 B4 B5 100.04(16) . . ?
C8 B4 B9 54.80(12) . . ?
B5 B4 B9 58.99(14) . . ?
C8 B4 B1 102.86(16) . . ?
B5 B4 B1 60.48(14) . . ?
B9 B4 B1 106.98(17) . . ?
C8 B4 B3 59.77(13) . . ?
B5 B4 B3 107.48(17) . . ?
B9 B4 B3 106.55(17) . . ?
B1 B4 B3 59.53(14) . . ?
C8 B4 H4 127.5 . . ?
B5 B4 H4 123.7 . . ?
B9 B4 H4 123.2 . . ?
B1 B4 H4 122.5 . . ?
B3 B4 H4 121.0 . . ?
B9 B5 B4 61.11(14) . . ?
B9 B5 B1 108.53(17) . . ?
B4 B5 B1 60.35(14) . . ?
B9 B5 B10 61.43(14) . . ?
B4 B5 B10 112.24(17) . . ?
B1 B5 B10 110.50(17) . . ?
B9 B5 B6 106.94(17) . . ?
B4 B5 B6 109.05(18) . . ?
B1 B5 B6 60.79(14) . . ?
B10 B5 B6 59.48(14) . . ?
B9 B5 H5 121.8 . . ?
B4 B5 H5 119.8 . . ?
B1 B5 H5 120.8 . . ?
B10 B5 H5 119.4 . . ?
B6 B5 H5 122.5 . . ?
B2 B6 B11 61.27(14) . . ?
B2 B6 B10 112.14(18) . . ?
B11 B6 B10 62.17(14) . . ?
B2 B6 B5 106.42(18) . . ?
B11 B6 B5 107.11(17) . . ?
B10 B6 B5 60.06(14) . . ?
B2 B6 B1 58.69(14) . . ?
B11 B6 B1 107.49(17) . . ?
B10 B6 B1 109.63(17) . . ?
B5 B6 B1 59.16(14) . . ?
B2 B6 H6 121.0 . . ?
B11 B6 H6 121.3 . . ?
B10 B6 H6 118.8 . . ?
B5 B6 H6 123.5 . . ?
B1 B6 H6 122.4 . . ?
N1 B9 C8 124.58(18) . . ?
N1 B9 B5 122.59(18) . . ?
C8 B9 B5 105.71(17) . . ?
N1 B9 B4 120.63(18) . . ?
C8 B9 B4 61.37(14) . . ?
B5 B9 B4 59.90(14) . . ?
N1 B9 B10 119.73(18) . . ?
C8 B9 B10 106.19(17) . . ?
B5 B9 B10 60.62(14) . . ?
B4 B9 B10 110.58(17) . . ?
B6 B10 B5 60.47(14) . . ?
B6 B10 B9 105.01(17) . . ?
B5 B10 B9 57.95(14) . . ?
B6 B10 B11 58.80(14) . . ?
B5 B10 B11 104.87(17) . . ?
B9 B10 B11 101.94(17) . . ?
B6 B10 H10 137.5 . . ?
B5 B10 H10 138.1 . . ?
B9 B10 H10 116.6 . . ?
B11 B10 H10 116.4 . . ?
B6 B10 H12 104.7(17) . . ?
B5 B10 H12 127.7(17) . . ?
B9 B10 H12 83.3(17) . . ?
B11 B10 H12 46.6(17) . . ?
H10 B10 H12 88.5 . . ?
C7 B11 B6 104.23(17) . . ?
C7 B11 B2 58.91(14) . . ?
B6 B11 B2 59.25(14) . . ?
C7 B11 B10 106.80(17) . . ?
B6 B11 B10 59.03(14) . . ?
B2 B11 B10 107.96(17) . . ?
C7 B11 H11 115.0 . . ?
B6 B11 H11 140.0 . . ?
B2 B11 H11 137.7 . . ?
B10 B11 H11 113.3 . . ?
C7 B11 H12 92.2(15) . . ?
B6 B11 H12 97.9(15) . . ?
B2 B11 H12 131.3(15) . . ?
B10 B11 H12 39.5(15) . . ?
H11 B11 H12 88.4 . . ?

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
C5 S1 C7 C8 93.96(19) . . . . ?
W1 S1 C7 C8 -26.27(17) . . . . ?
C5 S1 C7 B11 -131.41(17) . . . . ?
W1 S1 C7 B11 108.36(14) . . . . ?
C5 S1 C7 B2 -56.7(2) . . . . ?
W1 S1 C7 B2 -176.96(15) . . . . ?
C5 S1 C7 B3 17.6(2) . . . . ?
W1 S1 C7 B3 -102.62(16) . . . . ?
B11 C7 C8 B9 4.9(2) . . . . ?
B2 C7 C8 B9 -66.2(2) . . . . ?
B3 C7 C8 B9 -106.83(19) . . . . ?
S1 C7 C8 B9 140.88(16) . . . . ?
B11 C7 C8 B4 74.8(2) . . . . ?
B2 C7 C8 B4 3.7(2) . . . . ?
B3 C7 C8 B4 -36.91(17) . . . . ?
S1 C7 C8 B4 -149.20(15) . . . . ?
B11 C7 C8 B3 111.74(19) . . . . ?
B2 C7 C8 B3 40.61(17) . . . . ?
S1 C7 C8 B3 -112.29(18) . . . . ?
B11 C7 C8 S2 -138.18(15) . . . . ?
B2 C7 C8 S2 150.69(16) . . . . ?
B3 C7 C8 S2 110.08(17) . . . . ?
S1 C7 C8 S2 -2.2(2) . . . . ?
C6 S2 C8 C7 -91.22(18) . . . . ?
W1 S2 C8 C7 29.26(16) . . . . ?
C6 S2 C8 B9 127.11(17) . . . . ?
W1 S2 C8 B9 -112.41(15) . . . . ?
C6 S2 C8 B4 51.7(2) . . . . ?
W1 S2 C8 B4 172.15(15) . . . . ?
C6 S2 C8 B3 -20.93(19) . . . . ?
W1 S2 C8 B3 99.55(15) . . . . ?
C8 C7 B2 B1 0.1(2) . . . . ?
B11 C7 B2 B1 -102.96(19) . . . . ?
B3 C7 B2 B1 41.49(17) . . . . ?
S1 C7 B2 B1 152.89(16) . . . . ?
C8 C7 B2 B3 -41.38(18) . . . . ?
B11 C7 B2 B3 -144.45(18) . . . . ?
S1 C7 B2 B3 111.40(19) . . . . ?
C8 C7 B2 B6 63.7(2) . . . . ?
B11 C7 B2 B6 -39.40(16) . . . . ?
B3 C7 B2 B6 105.05(18) . . . . ?
S1 C7 B2 B6 -143.55(16) . . . . ?
C8 C7 B2 B11 103.1(2) . . . . ?
B3 C7 B2 B11 144.45(18) . . . . ?
S1 C7 B2 B11 -104.15(18) . . . . ?
B3 B1 B2 C7 -40.92(16) . . . . ?
B4 B1 B2 C7 -3.7(2) . . . . ?
B5 B1 B2 C7 58.9(2) . . . . ?
B6 B1 B2 C7 96.03(18) . . . . ?
B4 B1 B2 B3 37.19(17) . . . . ?
B5 B1 B2 B3 99.82(18) . . . . ?
B6 B1 B2 B3 136.95(18) . . . . ?
B3 B1 B2 B6 -136.95(18) . . . . ?
B4 B1 B2 B6 -99.76(19) . . . . ?
B5 B1 B2 B6 -37.13(17) . . . . ?
B3 B1 B2 B11 -98.89(19) . . . . ?
B4 B1 B2 B11 -61.7(2) . . . . ?
B5 B1 B2 B11 0.9(2) . . . . ?
B6 B1 B2 B11 38.06(16) . . . . ?
B11 C7 B3 C8 -100.7(2) . . . . ?
B2 C7 B3 C8 -137.36(18) . . . . ?
S1 C7 B3 C8 111.47(18) . . . . ?
C8 C7 B3 B1 96.37(18) . . . . ?
B11 C7 B3 B1 -4.3(2) . . . . ?
B2 C7 B3 B1 -40.99(16) . . . . ?
S1 C7 B3 B1 -152.16(15) . . . . ?
C8 C7 B3 B2 137.36(18) . . . . ?
B11 C7 B3 B2 36.70(19) . . . . ?
S1 C7 B3 B2 -111.16(19) . . . . ?
C8 C7 B3 B4 34.27(16) . . . . ?
B11 C7 B3 B4 -66.4(2) . . . . ?
B2 C7 B3 B4 -103.09(19) . . . . ?
S1 C7 B3 B4 145.75(15) . . . . ?
B9 C8 B3 C7 105.13(19) . . . . ?
B4 C8 B3 C7 140.32(18) . . . . ?
S2 C8 B3 C7 -106.01(18) . . . . ?
C7 C8 B3 B1 -97.28(18) . . . . ?
B9 C8 B3 B1 7.8(2) . . . . ?
B4 C8 B3 B1 43.04(15) . . . . ?
S2 C8 B3 B1 156.71(15) . . . . ?
C7 C8 B3 B2 -36.16(16) . . . . ?
B9 C8 B3 B2 69.0(2) . . . . ?
B4 C8 B3 B2 104.16(18) . . . . ?
S2 C8 B3 B2 -142.17(16) . . . . ?
C7 C8 B3 B4 -140.32(18) . . . . ?
B9 C8 B3 B4 -35.19(18) . . . . ?
S2 C8 B3 B4 113.67(17) . . . . ?
B2 B1 B3 C7 40.43(16) . . . . ?
B4 B1 B3 C7 -98.31(17) . . . . ?
B5 B1 B3 C7 -60.7(2) . . . . ?
B6 B1 B3 C7 2.4(2) . . . . ?
B2 B1 B3 C8 96.38(17) . . . . ?
B4 B1 B3 C8 -42.37(15) . . . . ?
B5 B1 B3 C8 -4.8(2) . . . . ?
B6 B1 B3 C8 58.4(2) . . . . ?
B4 B1 B3 B2 -138.75(18) . . . . ?
B5 B1 B3 B2 -101.14(19) . . . . ?
B6 B1 B3 B2 -38.01(16) . . . . ?
B2 B1 B3 B4 138.75(18) . . . . ?
B5 B1 B3 B4 37.61(16) . . . . ?
B6 B1 B3 B4 100.74(18) . . . . ?
B1 B2 B3 C7 -132.23(18) . . . . ?
B6 B2 B3 C7 -92.76(19) . . . . ?
B11 B2 B3 C7 -30.03(16) . . . . ?
C7 B2 B3 C8 34.24(15) . . . . ?
B1 B2 B3 C8 -97.99(18) . . . . ?
B6 B2 B3 C8 -58.5(2) . . . . ?
B11 B2 B3 C8 4.2(2) . . . . ?
C7 B2 B3 B1 132.23(18) . . . . ?
B6 B2 B3 B1 39.47(17) . . . . ?
B11 B2 B3 B1 102.20(19) . . . . ?
C7 B2 B3 B4 95.21(18) . . . . ?
B1 B2 B3 B4 -37.02(16) . . . . ?
B6 B2 B3 B4 2.5(2) . . . . ?
B11 B2 B3 B4 65.2(2) . . . . ?
C7 C8 B4 B5 -67.5(2) . . . . ?
B9 C8 B4 B5 40.08(16) . . . . ?
B3 C8 B4 B5 -104.47(18) . . . . ?
S2 C8 B4 B5 147.99(16) . . . . ?
C7 C8 B4 B9 -107.56(19) . . . . ?
B3 C8 B4 B9 -144.54(18) . . . . ?
S2 C8 B4 B9 107.92(19) . . . . ?
C7 C8 B4 B1 -5.7(2) . . . . ?
B9 C8 B4 B1 101.86(18) . . . . ?
B3 C8 B4 B1 -42.68(16) . . . . ?
S2 C8 B4 B1 -150.22(16) . . . . ?
C7 C8 B4 B3 36.98(17) . . . . ?
B9 C8 B4 B3 144.54(18) . . . . ?
S2 C8 B4 B3 -107.54(18) . . . . ?
B2 B1 B4 C8 5.6(2) . . . . ?
B3 B1 B4 C8 42.81(15) . . . . ?
B5 B1 B4 C8 -94.37(17) . . . . ?
B6 B1 B4 C8 -57.3(2) . . . . ?
B2 B1 B4 B5 100.00(19) . . . . ?
B3 B1 B4 B5 137.18(18) . . . . ?
B6 B1 B4 B5 37.04(16) . . . . ?
B2 B1 B4 B9 62.4(2) . . . . ?
B3 B1 B4 B9 99.55(18) . . . . ?
B5 B1 B4 B9 -37.64(16) . . . . ?
B6 B1 B4 B9 -0.6(2) . . . . ?
B2 B1 B4 B3 -37.18(17) . . . . ?
B5 B1 B4 B3 -137.18(18) . . . . ?
B6 B1 B4 B3 -100.14(19) . . . . ?
C7 B3 B4 C8 -32.29(14) . . . . ?
B1 B3 B4 C8 -129.93(17) . . . . ?
B2 B3 B4 C8 -93.19(18) . . . . ?
C7 B3 B4 B5 59.3(2) . . . . ?
C8 B3 B4 B5 91.61(17) . . . . ?
B1 B3 B4 B5 -38.32(16) . . . . ?
B2 B3 B4 B5 -1.6(2) . . . . ?
C7 B3 B4 B9 -2.7(2) . . . . ?
C8 B3 B4 B9 29.64(15) . . . . ?
B1 B3 B4 B9 -100.29(18) . . . . ?
B2 B3 B4 B9 -63.6(2) . . . . ?
C7 B3 B4 B1 97.64(18) . . . . ?
C8 B3 B4 B1 129.93(17) . . . . ?
B2 B3 B4 B1 36.74(16) . . . . ?
C8 B4 B5 B9 -37.86(14) . . . . ?
B1 B4 B5 B9 -137.04(18) . . . . ?
B3 B4 B5 B9 -99.15(18) . . . . ?
C8 B4 B5 B1 99.18(17) . . . . ?
B9 B4 B5 B1 137.04(18) . . . . ?
B3 B4 B5 B1 37.89(16) . . . . ?
C8 B4 B5 B10 -2.5(2) . . . . ?
B9 B4 B5 B10 35.35(17) . . . . ?
B1 B4 B5 B10 -101.69(19) . . . . ?
B3 B4 B5 B10 -63.8(2) . . . . ?
C8 B4 B5 B6 61.4(2) . . . . ?
B9 B4 B5 B6 99.29(18) . . . . ?
B1 B4 B5 B6 -37.75(16) . . . . ?
B3 B4 B5 B6 0.1(2) . . . . ?
B2 B1 B5 B9 -62.6(2) . . . . ?
B3 B1 B5 B9 0.9(2) . . . . ?
B4 B1 B5 B9 39.00(16) . . . . ?
B6 B1 B5 B9 -99.47(18) . . . . ?
B2 B1 B5 B4 -101.57(19) . . . . ?
B3 B1 B5 B4 -38.11(16) . . . . ?
B6 B1 B5 B4 -138.47(17) . . . . ?
B2 B1 B5 B10 3.0(2) . . . . ?
B3 B1 B5 B10 66.5(2) . . . . ?
B4 B1 B5 B10 104.60(19) . . . . ?
B6 B1 B5 B10 -33.87(17) . . . . ?
B2 B1 B5 B6 36.90(17) . . . . ?
B3 B1 B5 B6 100.36(18) . . . . ?
B4 B1 B5 B6 138.47(17) . . . . ?
C7 B2 B6 B11 37.43(15) . . . . ?
B1 B2 B6 B11 137.27(18) . . . . ?
B3 B2 B6 B11 98.52(19) . . . . ?
C7 B2 B6 B10 0.4(2) . . . . ?
B1 B2 B6 B10 100.20(19) . . . . ?
B3 B2 B6 B10 61.5(2) . . . . ?
B11 B2 B6 B10 -37.07(17) . . . . ?
C7 B2 B6 B5 -63.4(2) . . . . ?
B1 B2 B6 B5 36.42(16) . . . . ?
B3 B2 B6 B5 -2.3(2) . . . . ?
B11 B2 B6 B5 -100.85(18) . . . . ?
C7 B2 B6 B1 -99.84(18) . . . . ?
B3 B2 B6 B1 -38.75(16) . . . . ?
B11 B2 B6 B1 -137.27(18) . . . . ?
B9 B5 B6 B2 65.9(2) . . . . ?
B4 B5 B6 B2 1.3(2) . . . . ?
B1 B5 B6 B2 -36.22(16) . . . . ?
B10 B5 B6 B2 106.48(18) . . . . ?
B9 B5 B6 B11 1.6(2) . . . . ?
B4 B5 B6 B11 -63.0(2) . . . . ?
B1 B5 B6 B11 -100.51(19) . . . . ?
B10 B5 B6 B11 42.19(17) . . . . ?
B9 B5 B6 B10 -40.55(17) . . . . ?
B4 B5 B6 B10 -105.14(19) . . . . ?
B1 B5 B6 B10 -142.70(18) . . . . ?
B9 B5 B6 B1 102.15(19) . . . . ?
B4 B5 B6 B1 37.56(16) . . . . ?
B10 B5 B6 B1 142.70(18) . . . . ?
B3 B1 B6 B2 38.34(17) . . . . ?
B4 B1 B6 B2 101.79(19) . . . . ?
B5 B1 B6 B2 138.45(18) . . . . ?
B2 B1 B6 B11 -38.60(17) . . . . ?
B3 B1 B6 B11 -0.3(2) . . . . ?
B4 B1 B6 B11 63.2(2) . . . . ?
B5 B1 B6 B11 99.85(18) . . . . ?
B2 B1 B6 B10 -104.56(19) . . . . ?
B3 B1 B6 B10 -66.2(2) . . . . ?
B4 B1 B6 B10 -2.8(2) . . . . ?
B5 B1 B6 B10 33.88(17) . . . . ?
B2 B1 B6 B5 -138.45(18) . . . . ?
B3 B1 B6 B5 -100.11(18) . . . . ?
B4 B1 B6 B5 -36.66(16) . . . . ?
C9 N1 B9 C8 -57.6(3) . . . . ?
C10 N1 B9 C8 65.5(3) . . . . ?
C11 N1 B9 C8 -177.34(19) . . . . ?
C9 N1 B9 B5 88.6(2) . . . . ?
C10 N1 B9 B5 -148.3(2) . . . . ?
C11 N1 B9 B5 -31.1(3) . . . . ?
C9 N1 B9 B4 16.8(3) . . . . ?
C10 N1 B9 B4 139.97(19) . . . . ?
C11 N1 B9 B4 -102.9(2) . . . . ?
C9 N1 B9 B10 160.78(18) . . . . ?
C10 N1 B9 B10 -76.1(2) . . . . ?
C11 N1 B9 B10 41.1(2) . . . . ?
C7 C8 B9 N1 -148.04(19) . . . . ?
B4 C8 B9 N1 109.2(2) . . . . ?
B3 C8 B9 N1 143.46(19) . . . . ?
S2 C8 B9 N1 -5.7(3) . . . . ?
C7 C8 B9 B5 61.1(2) . . . . ?
B4 C8 B9 B5 -41.66(16) . . . . ?
B3 C8 B9 B5 -7.4(2) . . . . ?
S2 C8 B9 B5 -156.51(15) . . . . ?
C7 C8 B9 B4 102.76(18) . . . . ?
B3 C8 B9 B4 34.26(17) . . . . ?
S2 C8 B9 B4 -114.85(17) . . . . ?
C7 C8 B9 B10 -2.2(2) . . . . ?
B4 C8 B9 B10 -104.98(18) . . . . ?
B3 C8 B9 B10 -70.7(2) . . . . ?
S2 C8 B9 B10 140.17(15) . . . . ?
B4 B5 B9 N1 -109.2(2) . . . . ?
B1 B5 B9 N1 -147.83(19) . . . . ?
B10 B5 B9 N1 108.4(2) . . . . ?
B6 B5 B9 N1 148.02(19) . . . . ?
B4 B5 B9 C8 42.41(16) . . . . ?
B1 B5 B9 C8 3.8(2) . . . . ?
B10 B5 B9 C8 -100.02(18) . . . . ?
B6 B5 B9 C8 -60.4(2) . . . . ?
B1 B5 B9 B4 -38.66(17) . . . . ?
B10 B5 B9 B4 -142.43(18) . . . . ?
B6 B5 B9 B4 -102.81(19) . . . . ?
B4 B5 B9 B10 142.43(18) . . . . ?
B1 B5 B9 B10 103.78(19) . . . . ?
B6 B5 B9 B10 39.62(17) . . . . ?
C8 B4 B9 N1 -115.4(2) . . . . ?
B5 B4 B9 N1 112.3(2) . . . . ?
B1 B4 B9 N1 150.67(19) . . . . ?
B3 B4 B9 N1 -146.88(19) . . . . ?
B5 B4 B9 C8 -132.30(18) . . . . ?
B1 B4 B9 C8 -93.98(18) . . . . ?
B3 B4 B9 C8 -31.52(16) . . . . ?
C8 B4 B9 B5 132.30(18) . . . . ?
B1 B4 B9 B5 38.32(16) . . . . ?
B3 B4 B9 B5 100.78(18) . . . . ?
C8 B4 B9 B10 97.72(18) . . . . ?
B5 B4 B9 B10 -34.58(17) . . . . ?
B1 B4 B9 B10 3.7(2) . . . . ?
B3 B4 B9 B10 66.2(2) . . . . ?
B2 B6 B10 B5 -96.8(2) . . . . ?
B11 B6 B10 B5 -133.47(18) . . . . ?
B1 B6 B10 B5 -33.53(17) . . . . ?
B2 B6 B10 B9 -58.3(2) . . . . ?
B11 B6 B10 B9 -95.05(18) . . . . ?
B5 B6 B10 B9 38.42(16) . . . . ?
B1 B6 B10 B9 4.9(2) . . . . ?
B2 B6 B10 B11 36.71(17) . . . . ?
B5 B6 B10 B11 133.47(18) . . . . ?
B1 B6 B10 B11 99.93(19) . . . . ?
B9 B5 B10 B6 134.91(18) . . . . ?
B4 B5 B10 B6 99.69(19) . . . . ?
B1 B5 B10 B6 34.38(17) . . . . ?
B4 B5 B10 B9 -35.22(17) . . . . ?
B1 B5 B10 B9 -100.53(19) . . . . ?
B6 B5 B10 B9 -134.91(18) . . . . ?
B9 B5 B10 B11 94.95(17) . . . . ?
B4 B5 B10 B11 59.7(2) . . . . ?
B1 B5 B10 B11 -5.6(2) . . . . ?
B6 B5 B10 B11 -39.96(16) . . . . ?
N1 B9 B10 B6 -152.60(18) . . . . ?
C8 B9 B10 B6 59.6(2) . . . . ?
B5 B9 B10 B6 -39.64(16) . . . . ?
B4 B9 B10 B6 -5.3(2) . . . . ?
N1 B9 B10 B5 -113.0(2) . . . . ?
C8 B9 B10 B5 99.22(18) . . . . ?
B4 B9 B10 B5 34.30(17) . . . . ?
N1 B9 B10 B11 146.84(18) . . . . ?
C8 B9 B10 B11 -1.0(2) . . . . ?
B5 B9 B10 B11 -100.20(17) . . . . ?
B4 B9 B10 B11 -65.9(2) . . . . ?
C8 C7 B11 B6 -66.7(2) . . . . ?
B2 C7 B11 B6 39.74(16) . . . . ?
B3 C7 B11 B6 4.1(2) . . . . ?
S1 C7 B11 B6 154.25(15) . . . . ?
C8 C7 B11 B2 -106.40(18) . . . . ?
B3 C7 B11 B2 -35.60(18) . . . . ?
S1 C7 B11 B2 114.51(17) . . . . ?
C8 C7 B11 B10 -5.2(2) . . . . ?
B2 C7 B11 B10 101.19(18) . . . . ?
B3 C7 B11 B10 65.6(2) . . . . ?
S1 C7 B11 B10 -144.31(15) . . . . ?
B2 B6 B11 C7 -39.57(16) . . . . ?
B10 B6 B11 C7 101.28(18) . . . . ?
B5 B6 B11 C7 60.1(2) . . . . ?
B1 B6 B11 C7 -2.1(2) . . . . ?
B10 B6 B11 B2 140.85(18) . . . . ?
B5 B6 B11 B2 99.70(19) . . . . ?
B1 B6 B11 B2 37.43(16) . . . . ?
B2 B6 B11 B10 -140.85(18) . . . . ?
B5 B6 B11 B10 -41.15(16) . . . . ?
B1 B6 B11 B10 -103.41(18) . . . . ?
B1 B2 B11 C7 94.77(19) . . . . ?
B3 B2 B11 C7 31.36(17) . . . . ?
B6 B2 B11 C7 133.86(18) . . . . ?
C7 B2 B11 B6 -133.86(18) . . . . ?
B1 B2 B11 B6 -39.09(17) . . . . ?
B3 B2 B11 B6 -102.50(19) . . . . ?
C7 B2 B11 B10 -99.17(18) . . . . ?
B1 B2 B11 B10 -4.4(2) . . . . ?
B3 B2 B11 B10 -67.8(2) . . . . ?
B6 B2 B11 B10 34.69(16) . . . . ?
B6 B10 B11 C7 -96.79(18) . . . . ?
B5 B10 B11 C7 -56.0(2) . . . . ?
B9 B10 B11 C7 3.7(2) . . . . ?
B5 B10 B11 B6 40.79(16) . . . . ?
B9 B10 B11 B6 100.46(17) . . . . ?
B6 B10 B11 B2 -34.78(16) . . . . ?
B5 B10 B11 B2 6.0(2) . . . . ?
B9 B10 B11 B2 65.7(2) . . . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.102

_shelxl_version_number           2014/6

