# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_02310NataliaCabrera
_database_code_depnum_ccdc_archive 'CCDC 1819416'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NCL830
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 B N O4 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         467.41

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   6.4192(4)
_cell_length_b                   32.5924(18)
_cell_length_c                   11.9890(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.366(4)
_cell_angle_gamma                90
_cell_volume                     2474.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1815
_cell_measurement_theta_min      2.4996
_cell_measurement_theta_max      20.2197
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.088
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000

_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            35191
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             4535
_reflns_number_gt                2886
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_number_reflns         4535
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.6820P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7624(5) 0.50622(10) 0.2084(3) 0.0257(8) Uani d . . . 1 . .
C C1 0.7640(5) 0.29849(8) 0.4246(2) 0.0259(7) Uani d . . . 1 . .
C C2 0.8329(5) 0.27589(9) 0.3391(2) 0.0331(8) Uani d . . . 1 . .
H H2 0.968 0.281 0.3193 0.04 Uiso calc U . R 1 . .
C C3 0.7040(6) 0.24602(9) 0.2834(3) 0.0400(8) Uani d . . . 1 . .
H H3 0.7515 0.2306 0.2251 0.048 Uiso calc U . R 1 . .
C C4 0.5058(5) 0.23804(10) 0.3108(3) 0.0399(8) Uani d . . . 1 . .
C C5 0.4423(5) 0.26053(10) 0.3969(3) 0.0412(8) Uani d . . . 1 . .
H H5 0.3084 0.2551 0.4177 0.049 Uiso calc U . R 1 . .
C C6 0.5691(5) 0.29072(9) 0.4534(3) 0.0343(8) Uani d . . . 1 . .
H H6 0.5217 0.306 0.5119 0.041 Uiso calc U . R 1 . .
C C7 0.3629(6) 0.20637(12) 0.2467(3) 0.0641(12) Uani d . . . 1 . .
H H7A 0.2552 0.1981 0.2915 0.096 Uiso calc U . R 1 . .
H H7B 0.4463 0.1823 0.2322 0.096 Uiso calc U . R 1 . .
H H7C 0.2943 0.218 0.1746 0.096 Uiso calc U . R 1 . .
C C8 0.6415(4) 0.39762(8) 0.4241(3) 0.0287(7) Uani d . . . 1 . .
H H8A 0.5959 0.397 0.4991 0.034 Uiso calc U . R 1 . .
H H8B 0.5375 0.3826 0.369 0.034 Uiso calc U . R 1 . .
C C9 0.6707(4) 0.44157(9) 0.3853(2) 0.0260(7) Uani d . . . 1 . .
H H9 0.5356 0.4522 0.3416 0.031 Uiso calc U . R 1 . .
C C10 0.8370(4) 0.43742(8) 0.3085(2) 0.0241(6) Uani d . . . 1 . .
C C11 0.9543(4) 0.39650(8) 0.3346(2) 0.0239(7) Uani d . . . 1 . .
H H11 1.1066 0.4023 0.3632 0.029 Uiso calc U . R 1 . .
C C12 0.7469(5) 0.46941(9) 0.4861(2) 0.0351(8) Uani d . . . 1 . .
H H12A 0.8741 0.4576 0.531 0.053 Uiso calc U . R 1 . .
H H12B 0.6361 0.4718 0.5331 0.053 Uiso calc U . R 1 . .
H H12C 0.7796 0.4966 0.4589 0.053 Uiso calc U . R 1 . .
C C13 0.9390(5) 0.36725(8) 0.2349(2) 0.0251(7) Uani d . . . 1 . .
C C14 0.7498(5) 0.35963(9) 0.1642(2) 0.0321(7) Uani d . . . 1 . .
H H14 0.6258 0.3737 0.1761 0.039 Uiso calc U . R 1 . .
C C15 0.7394(6) 0.33170(10) 0.0766(3) 0.0457(9) Uani d . . . 1 . .
H H15 0.6084 0.3266 0.0292 0.055 Uiso calc U . R 1 . .
C C16 0.9186(6) 0.31122(10) 0.0577(3) 0.0474(9) Uani d . . . 1 . .
H H16 0.9112 0.2921 -0.0027 0.057 Uiso calc U . R 1 . .
C C17 1.1082(6) 0.31855(10) 0.1267(3) 0.0409(9) Uani d . . . 1 . .
H H17 1.2321 0.3046 0.1139 0.049 Uiso calc U . R 1 . .
C C18 1.1176(5) 0.34625(9) 0.2147(3) 0.0329(7) Uani d . . . 1 . .
H H18 1.2487 0.351 0.2623 0.039 Uiso calc U . R 1 . .
C C19 0.8827(4) 0.46488(9) 0.2336(2) 0.0261(7) Uani d . . . 1 . .
C C20 1.0645(5) 0.45855(9) 0.1687(3) 0.0359(8) Uani d . . . 1 . .
H H20A 1.1345 0.4324 0.1912 0.054 Uiso calc U . R 1 . .
H H20B 1.166 0.4811 0.1856 0.054 Uiso calc U . R 1 . .
H H20C 1.0103 0.4581 0.0874 0.054 Uiso calc U . R 1 . .
C C21 0.5767(5) 0.56426(8) 0.2313(2) 0.0275(7) Uani d . . . 1 . .
C C22 0.6648(5) 0.56662(9) 0.1186(2) 0.0303(7) Uani d . . . 1 . .
C C23 0.3480(5) 0.57679(10) 0.2229(3) 0.0364(8) Uani d . . . 1 . .
H H23A 0.2594 0.5583 0.1707 0.055 Uiso calc U . R 1 . .
H H23B 0.3304 0.605 0.1947 0.055 Uiso calc U . R 1 . .
H H23C 0.306 0.5751 0.2978 0.055 Uiso calc U . R 1 . .
C C24 0.7142(5) 0.58675(10) 0.3279(3) 0.0398(8) Uani d . . . 1 . .
H H24A 0.673 0.5786 0.4 0.06 Uiso calc U . R 1 . .
H H24B 0.6952 0.6164 0.3176 0.06 Uiso calc U . R 1 . .
H H24C 0.8627 0.5797 0.3284 0.06 Uiso calc U . R 1 . .
C C25 0.4996(5) 0.55653(10) 0.0166(3) 0.0421(9) Uani d . . . 1 . .
H H25A 0.5687 0.5522 -0.0495 0.063 Uiso calc U . R 1 . .
H H25B 0.3992 0.5793 0.0019 0.063 Uiso calc U . R 1 . .
H H25C 0.4241 0.5315 0.0317 0.063 Uiso calc U . R 1 . .
C C26 0.7787(5) 0.60631(9) 0.0988(3) 0.0438(9) Uani d . . . 1 . .
H H26A 0.8944 0.6109 0.1617 0.066 Uiso calc U . R 1 . .
H H26B 0.6792 0.6293 0.094 0.066 Uiso calc U . R 1 . .
H H26C 0.8358 0.6043 0.0281 0.066 Uiso calc U . R 1 . .
N N1 0.8544(4) 0.38070(7) 0.42946(19) 0.0251(6) Uani d . . . 1 . .
O O1 0.8602(3) 0.34151(6) 0.60467(16) 0.0365(5) Uani d . . . 1 . .
O O2 1.1366(3) 0.33083(6) 0.48436(17) 0.0334(5) Uani d . . . 1 . .
O O3 0.5982(3) 0.52035(6) 0.25819(16) 0.0290(5) Uani d . . . 1 . .
O O4 0.8198(3) 0.53320(6) 0.13159(16) 0.0316(5) Uani d . . . 1 . .
S S1 0.92033(12) 0.33797(2) 0.49514(6) 0.0276(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O4 . 1.367(4) ?
B1 O3 . 1.372(4) ?
B1 C19 . 1.558(4) ?
C1 C6 . 1.374(4) ?
C1 C2 . 1.392(4) ?
C1 S1 . 1.761(3) ?
C2 C3 . 1.378(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.389(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.381(4) ?
C4 C7 . 1.506(5) ?
C5 C6 . 1.382(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 N1 . 1.465(3) ?
C8 C9 . 1.527(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C12 . 1.526(4) ?
C9 C10 . 1.525(4) ?
C9 H9 . 1.0 ?
C10 C19 . 1.334(4) ?
C10 C11 . 1.538(4) ?
C11 N1 . 1.485(3) ?
C11 C13 . 1.520(4) ?
C11 H11 . 1.0 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.385(4) ?
C13 C18 . 1.390(4) ?
C14 C15 . 1.384(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.380(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.376(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.382(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.518(4) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 O3 . 1.468(3) ?
C21 C23 . 1.511(4) ?
C21 C24 . 1.525(4) ?
C21 C22 . 1.549(4) ?
C22 O4 . 1.467(3) ?
C22 C25 . 1.518(4) ?
C22 C26 . 1.523(4) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
N1 S1 . 1.622(2) ?
O1 S1 . 1.432(2) ?
O2 S1 . 1.434(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 B1 O3 . . 112.8(3) ?
O4 B1 C19 . . 120.5(3) ?
O3 B1 C19 . . 126.7(3) ?
C6 C1 C2 . . 119.9(3) ?
C6 C1 S1 . . 119.0(2) ?
C2 C1 S1 . . 121.0(2) ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 121.2(3) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 118.1(3) ?
C5 C4 C7 . . 121.1(3) ?
C3 C4 C7 . . 120.8(3) ?
C4 C5 C6 . . 121.5(3) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C1 C6 C5 . . 119.7(3) ?
C1 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 C9 . . 101.9(2) ?
N1 C8 H8A . . 111.4 ?
C9 C8 H8A . . 111.4 ?
N1 C8 H8B . . 111.4 ?
C9 C8 H8B . . 111.4 ?
H8A C8 H8B . . 109.3 ?
C12 C9 C10 . . 111.4(2) ?
C12 C9 C8 . . 110.8(2) ?
C10 C9 C8 . . 103.5(2) ?
C12 C9 H9 . . 110.3 ?
C10 C9 H9 . . 110.3 ?
C8 C9 H9 . . 110.3 ?
C19 C10 C9 . . 126.8(3) ?
C19 C10 C11 . . 124.4(2) ?
C9 C10 C11 . . 108.7(2) ?
N1 C11 C13 . . 113.8(2) ?
N1 C11 C10 . . 101.4(2) ?
C13 C11 C10 . . 114.6(2) ?
N1 C11 H11 . . 108.9 ?
C13 C11 H11 . . 108.9 ?
C10 C11 H11 . . 108.9 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C18 . . 118.1(3) ?
C14 C13 C11 . . 122.1(3) ?
C18 C13 C11 . . 119.7(3) ?
C15 C14 C13 . . 120.7(3) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C16 C15 C14 . . 120.3(3) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C17 C16 C15 . . 119.7(3) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 119.8(3) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C13 . . 121.3(3) ?
C17 C18 H18 . . 119.3 ?
C13 C18 H18 . . 119.3 ?
C10 C19 C20 . . 121.7(3) ?
C10 C19 B1 . . 123.7(3) ?
C20 C19 B1 . . 114.6(2) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O3 C21 C23 . . 109.5(2) ?
O3 C21 C24 . . 106.2(2) ?
C23 C21 C24 . . 110.9(2) ?
O3 C21 C22 . . 101.9(2) ?
C23 C21 C22 . . 114.6(2) ?
C24 C21 C22 . . 113.0(3) ?
O4 C22 C25 . . 107.3(2) ?
O4 C22 C26 . . 108.2(2) ?
C25 C22 C26 . . 110.4(3) ?
O4 C22 C21 . . 102.0(2) ?
C25 C22 C21 . . 112.7(3) ?
C26 C22 C21 . . 115.5(3) ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C8 N1 C11 . . 110.6(2) ?
C8 N1 S1 . . 120.82(18) ?
C11 N1 S1 . . 123.92(18) ?
B1 O3 C21 . . 106.4(2) ?
B1 O4 C22 . . 107.3(2) ?
O1 S1 O2 . . 120.34(13) ?
O1 S1 N1 . . 106.74(12) ?
O2 S1 N1 . . 106.01(12) ?
O1 S1 C1 . . 106.33(13) ?
O2 S1 C1 . . 108.81(13) ?
N1 S1 C1 . . 108.12(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.5(4) ?
S1 C1 C2 C3 . . . . -178.1(2) ?
C1 C2 C3 C4 . . . . 0.1(5) ?
C2 C3 C4 C5 . . . . -0.9(5) ?
C2 C3 C4 C7 . . . . 177.8(3) ?
C3 C4 C5 C6 . . . . 1.2(5) ?
C7 C4 C5 C6 . . . . -177.6(3) ?
C2 C1 C6 C5 . . . . -0.2(4) ?
S1 C1 C6 C5 . . . . 178.4(2) ?
C4 C5 C6 C1 . . . . -0.6(5) ?
N1 C8 C9 C12 . . . . -86.2(3) ?
N1 C8 C9 C10 . . . . 33.3(3) ?
C12 C9 C10 C19 . . . . -77.4(4) ?
C8 C9 C10 C19 . . . . 163.4(3) ?
C12 C9 C10 C11 . . . . 100.0(3) ?
C8 C9 C10 C11 . . . . -19.1(3) ?
C19 C10 C11 N1 . . . . 174.8(3) ?
C9 C10 C11 N1 . . . . -2.8(3) ?
C19 C10 C11 C13 . . . . -62.1(4) ?
C9 C10 C11 C13 . . . . 120.4(2) ?
N1 C11 C13 C14 . . . . 70.9(3) ?
C10 C11 C13 C14 . . . . -45.3(4) ?
N1 C11 C13 C18 . . . . -107.1(3) ?
C10 C11 C13 C18 . . . . 136.8(3) ?
C18 C13 C14 C15 . . . . 0.4(4) ?
C11 C13 C14 C15 . . . . -177.6(3) ?
C13 C14 C15 C16 . . . . -0.6(5) ?
C14 C15 C16 C17 . . . . 0.3(5) ?
C15 C16 C17 C18 . . . . 0.2(5) ?
C16 C17 C18 C13 . . . . -0.4(5) ?
C14 C13 C18 C17 . . . . 0.1(4) ?
C11 C13 C18 C17 . . . . 178.1(3) ?
C9 C10 C19 C20 . . . . 175.0(3) ?
C11 C10 C19 C20 . . . . -2.1(4) ?
C9 C10 C19 B1 . . . . -2.8(5) ?
C11 C10 C19 B1 . . . . -179.9(3) ?
O4 B1 C19 C10 . . . . 179.1(3) ?
O3 B1 C19 C10 . . . . 0.6(5) ?
O4 B1 C19 C20 . . . . 1.2(4) ?
O3 B1 C19 C20 . . . . -177.3(3) ?
O3 C21 C22 O4 . . . . -30.1(3) ?
C23 C21 C22 O4 . . . . -148.3(2) ?
C24 C21 C22 O4 . . . . 83.4(3) ?
O3 C21 C22 C25 . . . . 84.6(3) ?
C23 C21 C22 C25 . . . . -33.5(3) ?
C24 C21 C22 C25 . . . . -161.9(2) ?
O3 C21 C22 C26 . . . . -147.2(2) ?
C23 C21 C22 C26 . . . . 94.6(3) ?
C24 C21 C22 C26 . . . . -33.7(4) ?
C9 C8 N1 C11 . . . . -38.1(3) ?
C9 C8 N1 S1 . . . . 165.19(18) ?
C13 C11 N1 C8 . . . . -98.0(3) ?
C10 C11 N1 C8 . . . . 25.6(3) ?
C13 C11 N1 S1 . . . . 57.9(3) ?
C10 C11 N1 S1 . . . . -178.49(18) ?
O4 B1 O3 C21 . . . . -13.8(3) ?
C19 B1 O3 C21 . . . . 164.8(3) ?
C23 C21 O3 B1 . . . . 148.8(2) ?
C24 C21 O3 B1 . . . . -91.4(3) ?
C22 C21 O3 B1 . . . . 27.1(3) ?
O3 B1 O4 C22 . . . . -7.0(3) ?
C19 B1 O4 C22 . . . . 174.3(3) ?
C25 C22 O4 B1 . . . . -95.4(3) ?
C26 C22 O4 B1 . . . . 145.5(3) ?
C21 C22 O4 B1 . . . . 23.2(3) ?
C8 N1 S1 O1 . . . . -50.2(2) ?
C11 N1 S1 O1 . . . . 156.3(2) ?
C8 N1 S1 O2 . . . . -179.6(2) ?
C11 N1 S1 O2 . . . . 26.9(2) ?
C8 N1 S1 C1 . . . . 63.9(2) ?
C11 N1 S1 C1 . . . . -89.7(2) ?
C6 C1 S1 O1 . . . . 27.6(3) ?
C2 C1 S1 O1 . . . . -153.9(2) ?
C6 C1 S1 O2 . . . . 158.6(2) ?
C2 C1 S1 O2 . . . . -22.9(3) ?
C6 C1 S1 N1 . . . . -86.7(2) ?
C2 C1 S1 N1 . . . . 91.8(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 O2 1_455 0.95 2.57 3.145(4) 119.2 ?


_exptl_crystal_recrystallization_method 'Vapour deposition'
