# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2347444'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-01-12 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H18 B N3 O2 S'
_chemical_formula_sum            'C12 H18 B N3 O2 S'
_chemical_formula_weight         279.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0323(4)
_cell_length_b                   14.0039(5)
_cell_length_c                   10.9141(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.185(2)
_cell_angle_gamma                90
_cell_volume                     1375.98(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3125
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8739
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'Photon III detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12514
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3648
_reflns_number_gt                3108
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?

_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)+(0.0567P)²+0.5198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3648
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_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
O1 O 0.65170(13) 0.49888(7) 0.94159(11) 0.0190(2) Uani 1 1 d . . . . .
O2 O 0.55943(13) 0.43225(8) 0.70818(11) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.25898(14) 0.27394(9) 0.66969(14) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.19415(14) 0.33715(10) 0.47322(14) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.38393(15) 0.47587(10) 0.80150(14) 0.0183(3) Uani 1 1 d . . . . .
B1 B 0.2349(2) 0.46180(13) 0.67174(19) 0.0198(3) Uani 1 1 d . . . . .
S1 S 0.53902(4) 0.49681(2) 0.80127(4) 0.01515(12) Uani 1 1 d . . . . .
C2 C 0.23046(16) 0.35860(11) 0.60453(16) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.20019(18) 0.23963(12) 0.45689(19) 0.0253(4) Uani 1 1 d . . . . .
H4A H 0.179524 0.206874 0.374213 0.030 Uiso 1 1 calc R U . . .
C5 C 0.24088(18) 0.20004(12) 0.58036(19) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.254532 0.133937 0.601907 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1539(2) 0.40610(13) 0.36207(18) 0.0276(4) Uani 1 1 d . . . . .
H6A H 0.232061 0.454510 0.386899 0.041 Uiso 1 1 calc R U . . .
H6B H 0.059894 0.436997 0.345826 0.041 Uiso 1 1 calc R U . . .
H6C H 0.142731 0.373047 0.278935 0.041 Uiso 1 1 calc R U . . .
C7 C 0.29970(19) 0.26084(12) 0.81457(17) 0.0245(3) Uani 1 1 d . . . . .
H7A H 0.239945 0.303558 0.841594 0.037 Uiso 1 1 calc R U . . .
H7B H 0.405252 0.275698 0.868281 0.037 Uiso 1 1 calc R U . . .
H7C H 0.281250 0.194457 0.831093 0.037 Uiso 1 1 calc R U . . .
C8 C 0.53408(16) 0.61268(10) 0.73532(15) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.58564(18) 0.68932(11) 0.82503(17) 0.0205(3) Uani 1 1 d . . . . .
H9A H 0.624074 0.679122 0.920617 0.025 Uiso 1 1 calc R U . . .
C10 C 0.58074(18) 0.78074(11) 0.77444(17) 0.0215(3) Uani 1 1 d . . . . .
H10A H 0.616868 0.832923 0.836053 0.026 Uiso 1 1 calc R U . . .
C11 C 0.52367(17) 0.79710(11) 0.63473(17) 0.0190(3) Uani 1 1 d . . . . .
C12 C 0.47366(17) 0.71922(11) 0.54658(16) 0.0187(3) Uani 1 1 d . . . . .
H12A H 0.435436 0.729299 0.450978 0.022 Uiso 1 1 calc R U . . .
C13 C 0.47858(17) 0.62730(11) 0.59560(16) 0.0177(3) Uani 1 1 d . . . . .
H13A H 0.444336 0.574875 0.534239 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5161(2) 0.89654(11) 0.58032(19) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.501738 0.893367 0.485573 0.037 Uiso 1 1 calc R U . . .
H14B H 0.608963 0.930272 0.636001 0.037 Uiso 1 1 calc R U . . .
H14C H 0.432762 0.930825 0.583901 0.037 Uiso 1 1 calc R U . . .
H1BB H 0.215(2) 0.5215(15) 0.597(2) 0.033(6) Uiso 1 1 d . . . . .
H1BA H 0.145(2) 0.4631(15) 0.705(2) 0.032(5) Uiso 1 1 d . . . . .
H3N H 0.382(3) 0.4891(15) 0.873(2) 0.033(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 S1 1.4478(12) . ?
O2 S1 1.4405(11) . ?
N1 C2 1.347(2) . ?
N1 C5 1.378(2) . ?
N1 C7 1.460(2) . ?
N2 C2 1.348(2) . ?
N2 C4 1.382(2) . ?
N2 C6 1.461(2) . ?
N3 B1 1.553(2) . ?
N3 S1 1.5844(14) . ?
N3 H3N 0.81(2) . ?
B1 C2 1.612(2) . ?
B1 H1BB 1.12(2) . ?
B1 H1BA 1.11(2) . ?
S1 C8 1.7668(15) . ?
C4 C5 1.343(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.390(2) . ?
C8 C13 1.389(2) . ?
C9 C10 1.386(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C14 1.503(2) . ?
C12 C13 1.387(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 110.90(14) . . ?
C2 N1 C7 125.13(14) . . ?
C5 N1 C7 123.95(14) . . ?
C2 N2 C4 110.53(14) . . ?
C2 N2 C6 125.56(14) . . ?
C4 N2 C6 123.90(15) . . ?
B1 N3 S1 124.97(11) . . ?
B1 N3 H3N 119.1(17) . . ?
S1 N3 H3N 113.5(17) . . ?
N3 B1 C2 110.53(13) . . ?
N3 B1 H1BB 111.0(12) . . ?
C2 B1 H1BB 112.0(11) . . ?
N3 B1 H1BA 107.1(11) . . ?
C2 B1 H1BA 107.4(11) . . ?
H1BB B1 H1BA 108.7(15) . . ?
O2 S1 O1 118.09(7) . . ?
O2 S1 N3 109.28(7) . . ?
O1 S1 N3 108.12(7) . . ?
O2 S1 C8 106.04(7) . . ?
O1 S1 C8 106.32(7) . . ?
N3 S1 C8 108.64(7) . . ?
N1 C2 N2 105.07(13) . . ?
N1 C2 B1 126.30(14) . . ?
N2 C2 B1 128.60(14) . . ?
C5 C4 N2 106.84(15) . . ?
C5 C4 H4A 126.6 . . ?
N2 C4 H4A 126.6 . . ?
C4 C5 N1 106.66(14) . . ?
C4 C5 H5A 126.7 . . ?
N1 C5 H5A 126.7 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.27(14) . . ?
C9 C8 S1 119.17(12) . . ?
C13 C8 S1 120.56(12) . . ?
C10 C9 C8 119.73(15) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.92(15) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 118.47(14) . . ?
C10 C11 C14 120.70(15) . . ?
C12 C11 C14 120.84(15) . . ?
C13 C12 C11 121.31(14) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C8 119.31(14) . . ?
C12 C13 H13A 120.3 . . ?
C8 C13 H13A 120.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 B1 C2 74.43(17) . . . . ?
B1 N3 S1 O2 -46.47(14) . . . . ?
B1 N3 S1 O1 -176.22(12) . . . . ?
B1 N3 S1 C8 68.80(14) . . . . ?
C5 N1 C2 N2 0.03(17) . . . . ?
C7 N1 C2 N2 -178.40(13) . . . . ?
C5 N1 C2 B1 178.29(14) . . . . ?
C7 N1 C2 B1 -0.1(2) . . . . ?
C4 N2 C2 N1 -0.04(17) . . . . ?
C6 N2 C2 N1 -179.96(14) . . . . ?
C4 N2 C2 B1 -178.25(15) . . . . ?
C6 N2 C2 B1 1.8(2) . . . . ?
N3 B1 C2 N1 51.3(2) . . . . ?
N3 B1 C2 N2 -130.88(16) . . . . ?
C2 N2 C4 C5 0.04(18) . . . . ?
C6 N2 C4 C5 179.96(14) . . . . ?
N2 C4 C5 N1 -0.02(17) . . . . ?
C2 N1 C5 C4 0.00(18) . . . . ?
C7 N1 C5 C4 178.45(14) . . . . ?
O2 S1 C8 C9 -149.42(12) . . . . ?
O1 S1 C8 C9 -22.93(14) . . . . ?
N3 S1 C8 C9 93.22(13) . . . . ?
O2 S1 C8 C13 30.98(14) . . . . ?
O1 S1 C8 C13 157.48(12) . . . . ?
N3 S1 C8 C13 -86.37(13) . . . . ?
C13 C8 C9 C10 0.3(2) . . . . ?
S1 C8 C9 C10 -179.25(12) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C9 C10 C11 C12 -1.1(2) . . . . ?
C9 C10 C11 C14 178.91(15) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C14 C11 C12 C13 -179.27(14) . . . . ?
C11 C12 C13 C8 0.2(2) . . . . ?
C9 C8 C13 C12 -0.7(2) . . . . ?
S1 C8 C13 C12 178.88(11) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_2ab
_database_code_depnum_ccdc_archive 'CCDC 2347446'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-01-12 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H29 B11 N2 O5 S'
_chemical_formula_sum            'C22 H29 B11 N2 O5 S'
_chemical_formula_weight         552.44

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.0532(8)
_cell_length_b                   13.9162(15)
_cell_length_c                   14.4394(16)
_cell_angle_alpha                80.019(4)
_cell_angle_beta                 81.480(4)
_cell_angle_gamma                81.506(4)
_cell_volume                     1369.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6731
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'Photon III detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6170
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6170
_reflns_number_gt                4785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+1.9525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6170
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.65509(13) 0.41923(7) 0.71707(6) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.5272(4) 0.4720(2) 0.78206(19) 0.0232(6) Uani 1 1 d . . . . .
N1 N 0.8537(4) 0.5337(2) 0.8589(2) 0.0203(7) Uani 1 1 d . . . . .
C1 C 0.8434(6) 0.6267(3) 0.8122(3) 0.0236(8) Uani 1 1 d . . . . .
H1 H 0.891390 0.638425 0.746758 0.028 Uiso 1 1 calc R U . . .
B1 B 0.9454(6) 0.4340(3) 0.8185(3) 0.0201(9) Uani 1 1 d . . . . .
H1A H 1.110(7) 0.432(4) 0.807(4) 0.039(14) Uiso 1 1 d . . . . .
O2 O 0.6193(4) 0.4345(2) 0.6209(2) 0.0282(7) Uani 1 1 d . . . . .
N2 N 0.8700(4) 0.4300(2) 0.7255(2) 0.0204(7) Uani 1 1 d . . . . .
H2 H 0.946667 0.416595 0.676943 0.035(13) Uiso 1 1 d R . . . .
C2 C 0.7651(6) 0.7041(3) 0.8578(3) 0.0259(9) Uani 1 1 d . . . . .
H2A H 0.757110 0.769311 0.824100 0.031 Uiso 1 1 calc R U . . .
B2 B 0.2757(6) 0.1303(3) 0.7275(3) 0.0215(9) Uani 1 1 d . . . . .
H2B H 0.157(6) 0.185(3) 0.716(3) 0.026 Uiso 1 1 d . U . . .
O3 O 0.6458(4) 0.3037(2) 0.7557(2) 0.0285(7) Uani 1 1 d . . . . .
C3 C 0.6967(6) 0.6871(3) 0.9541(3) 0.0249(9) Uani 1 1 d . . . . .
H3 H 0.644625 0.740615 0.986738 0.030 Uiso 1 1 calc R U . . .
B3 B 0.3624(6) 0.0390(3) 0.6533(3) 0.0222(9) Uani 1 1 d . . . . .
H3A H 0.282(7) 0.042(4) 0.597(4) 0.041(14) Uiso 1 1 d . . . . .
O4 O 0.3258(4) 0.2241(2) 0.51052(18) 0.0218(6) Uani 1 1 d . . . . .
C4 C 0.7053(5) 0.5920(3) 1.0016(3) 0.0198(8) Uani 1 1 d . . . . .
H4 H 0.657445 0.579224 1.067056 0.024 Uiso 1 1 calc R U . . .
B4 B 0.4999(7) -0.0588(3) 0.7193(3) 0.0243(9) Uani 1 1 d . . . . .
H4A H 0.511(6) -0.137(3) 0.706(3) 0.027(12) Uiso 1 1 d . . . . .
O5 O 0.1747(4) 0.3559(2) 0.57521(19) 0.0247(6) Uani 1 1 d . . . . .
C5 C 0.7848(5) 0.5150(3) 0.9525(3) 0.0191(8) Uani 1 1 d . . . . .
B5 B 0.5009(7) -0.0295(3) 0.8334(3) 0.0242(9) Uani 1 1 d . . . . .
H5 H 0.517(7) -0.086(4) 0.903(3) 0.033(13) Uiso 1 1 d . . . . .
C6 C 0.8059(5) 0.4096(3) 0.9857(3) 0.0178(7) Uani 1 1 d . . . . .
B6 B 0.6192(6) 0.0772(3) 0.8208(3) 0.0229(9) Uani 1 1 d . . . . .
H6 H 0.697(7) 0.097(4) 0.869(3) 0.033(13) Uiso 1 1 d . . . . .
C7 C 0.8859(5) 0.3586(3) 0.9104(3) 0.0181(7) Uani 1 1 d . . . . .
B7 B 0.3621(6) 0.0860(3) 0.8392(3) 0.0216(9) Uani 1 1 d . . . . .
H7 H 0.278(7) 0.119(4) 0.900(3) 0.034(13) Uiso 1 1 d . . . . .
C8 C 0.9088(5) 0.2570(3) 0.9279(3) 0.0229(8) Uani 1 1 d . . . . .
H8 H 0.960413 0.220908 0.877773 0.027 Uiso 1 1 calc R U . . .
B8 B 0.2874(6) 0.0025(3) 0.7762(3) 0.0228(9) Uani 1 1 d . . . . .
H8A H 0.143(6) -0.028(3) 0.798(3) 0.026(12) Uiso 1 1 d . . . . .
C9 C 0.8568(6) 0.2069(3) 1.0185(3) 0.0238(8) Uani 1 1 d . . . . .
H9 H 0.873273 0.137021 1.029837 0.029 Uiso 1 1 calc R U . . .
B9 B 0.6190(6) 0.0285(3) 0.6360(3) 0.0224(9) Uani 1 1 d . . . . .
H9A H 0.698(6) 0.022(3) 0.562(3) 0.024(11) Uiso 1 1 d . . . . .
C10 C 0.7808(6) 0.2593(3) 1.0919(3) 0.0242(8) Uani 1 1 d . . . . .
H10 H 0.746360 0.224953 1.153564 0.029 Uiso 1 1 calc R U . . .
B10 B 0.6917(6) 0.1129(3) 0.6977(3) 0.0216(9) Uani 1 1 d . . . . .
H10A H 0.802(6) 0.157(3) 0.671(3) 0.018(10) Uiso 1 1 d . . . . .
C11 C 0.7547(5) 0.3617(3) 1.0763(3) 0.0198(8) Uani 1 1 d . . . . .
H11 H 0.703062 0.397686 1.126489 0.024 Uiso 1 1 calc R U . . .
B11 B 0.7046(6) -0.0130(3) 0.7469(3) 0.0207(9) Uani 1 1 d . . . . .
H11A H 0.850(8) -0.053(4) 0.756(4) 0.047(15) Uiso 1 1 d . . . . .
C12 C 0.4574(6) 0.2738(3) 0.7677(3) 0.0249(8) Uani 1 1 d . . . . .
H12A H 0.379652 0.314588 0.720056 0.030 Uiso 1 1 calc R U . . .
H12B H 0.390781 0.282360 0.831602 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4784(5) 0.1661(3) 0.7554(3) 0.0180(7) Uani 1 1 d . . . . .
C14 C 0.4815(5) 0.1383(3) 0.6462(3) 0.0195(8) Uani 1 1 d . . . . .
C15 C 0.4851(5) 0.2206(3) 0.5625(3) 0.0221(8) Uani 1 1 d . . . . .
H15A H 0.479531 0.284185 0.585347 0.027 Uiso 1 1 calc R U . . .
H15B H 0.607755 0.210508 0.520062 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1787(5) 0.2975(3) 0.5217(3) 0.0195(8) Uani 1 1 d . . . . .
C17 C 0.0285(5) 0.2968(3) 0.4596(2) 0.0193(8) Uani 1 1 d . . . . .
C18 C -0.1050(6) 0.3793(3) 0.4465(3) 0.0221(8) Uani 1 1 d . . . . .
H18 H -0.098985 0.434121 0.476585 0.027 Uiso 1 1 calc R U . . .
C19 C -0.2480(6) 0.3824(3) 0.3894(3) 0.0248(9) Uani 1 1 d . . . . .
H19 H -0.339222 0.439503 0.379783 0.030 Uiso 1 1 calc R U . . .
C20 C -0.2573(6) 0.3024(3) 0.3468(3) 0.0254(9) Uani 1 1 d . . . . .
H20 H -0.355150 0.304513 0.307505 0.030 Uiso 1 1 calc R U . . .
C21 C -0.1248(6) 0.2188(3) 0.3607(3) 0.0246(8) Uani 1 1 d . . . . .
H21 H -0.133795 0.163271 0.332209 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0210(5) 0.2162(3) 0.4163(3) 0.0216(8) Uani 1 1 d . . . . .
H22 H 0.114639 0.159871 0.424485 0.026 Uiso 1 1 calc R U . . .


_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 O2 1.422(3) . ?
S1 O1 1.423(3) . ?
S1 N2 1.569(3) . ?
S1 O3 1.616(3) . ?
N1 C1 1.349(5) . ?
N1 C5 1.360(5) . ?
N1 B1 1.609(5) . ?
C1 C2 1.365(6) . ?
C1 H1 0.9500 . ?
B1 N2 1.528(5) . ?
B1 C7 1.588(6) . ?
B1 H1A 1.14(5) . ?
N2 H2 0.8500 . ?
C2 C3 1.394(6) . ?
C2 H2A 0.9500 . ?
B2 C13 1.705(6) . ?
B2 C14 1.731(6) . ?
B2 B3 1.784(6) . ?
B2 B7 1.785(6) . ?
B2 B8 1.790(7) . ?
B2 H2B 1.06(4) . ?
O3 C12 1.427(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
B3 C14 1.701(6) . ?
B3 B4 1.771(7) . ?
B3 B9 1.778(6) . ?
B3 B8 1.782(7) . ?
B3 H3A 1.05(5) . ?
O4 C16 1.356(5) . ?
O4 C15 1.431(5) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
B4 B5 1.767(7) . ?
B4 B9 1.767(7) . ?
B4 B8 1.775(6) . ?
B4 B11 1.783(6) . ?
B4 H4A 1.13(4) . ?
O5 C16 1.210(5) . ?
C5 C6 1.455(5) . ?
B5 B7 1.762(6) . ?
B5 B11 1.773(6) . ?
B5 B6 1.778(7) . ?
B5 B8 1.787(6) . ?
B5 H5 1.17(5) . ?
C6 C11 1.384(5) . ?
C6 C7 1.404(5) . ?
B6 C13 1.708(6) . ?
B6 B11 1.769(6) . ?
B6 B10 1.779(7) . ?
B6 B7 1.782(6) . ?
B6 H6 1.05(5) . ?
C7 C8 1.382(5) . ?
B7 C13 1.700(6) . ?
B7 B8 1.774(6) . ?
B7 H7 1.11(5) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
B8 H8A 1.14(4) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
B9 C14 1.701(6) . ?
B9 B10 1.764(6) . ?
B9 B11 1.767(6) . ?
B9 H9A 1.14(4) . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
B10 C14 1.719(6) . ?
B10 C13 1.738(6) . ?
B10 B11 1.767(6) . ?
B10 H10A 1.05(4) . ?
C11 H11 0.9500 . ?
B11 H11A 1.11(5) . ?
C12 C13 1.522(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.684(5) . ?
C14 C15 1.515(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.487(5) . ?
C17 C18 1.378(5) . ?
C17 C22 1.387(5) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 118.52(17) . . ?
O2 S1 N2 111.72(17) . . ?
O1 S1 N2 110.02(17) . . ?
O2 S1 O3 106.20(17) . . ?
O1 S1 O3 106.81(17) . . ?
N2 S1 O3 102.05(17) . . ?
C1 N1 C5 120.7(3) . . ?
C1 N1 B1 128.0(3) . . ?
C5 N1 B1 111.3(3) . . ?
N1 C1 C2 120.8(4) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N2 B1 C7 119.7(3) . . ?
N2 B1 N1 110.7(3) . . ?
C7 B1 N1 97.8(3) . . ?
N2 B1 H1A 111(2) . . ?
C7 B1 H1A 109(3) . . ?
N1 B1 H1A 108(3) . . ?
B1 N2 S1 124.3(3) . . ?
B1 N2 H2 121.2 . . ?
S1 N2 H2 112.3 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C13 B2 C14 58.7(2) . . ?
C13 B2 B3 105.0(3) . . ?
C14 B2 B3 57.9(2) . . ?
C13 B2 B7 58.2(2) . . ?
C14 B2 B7 105.0(3) . . ?
B3 B2 B7 107.0(3) . . ?
C13 B2 B8 104.5(3) . . ?
C14 B2 B8 104.4(3) . . ?
B3 B2 B8 59.8(3) . . ?
B7 B2 B8 59.5(3) . . ?
C13 B2 H2B 118(2) . . ?
C14 B2 H2B 117(2) . . ?
B3 B2 H2B 124(2) . . ?
B7 B2 H2B 126(2) . . ?
B8 B2 H2B 131(2) . . ?
C12 O3 S1 114.9(2) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C14 B3 B4 105.0(3) . . ?
C14 B3 B9 58.5(2) . . ?
B4 B3 B9 59.7(3) . . ?
C14 B3 B8 106.1(3) . . ?
B4 B3 B8 59.9(3) . . ?
B9 B3 B8 108.0(3) . . ?
C14 B3 B2 59.5(2) . . ?
B4 B3 B2 107.9(3) . . ?
B9 B3 B2 108.0(3) . . ?
B8 B3 B2 60.3(3) . . ?
C14 B3 H3A 114(3) . . ?
B4 B3 H3A 133(3) . . ?
B9 B3 H3A 122(3) . . ?
B8 B3 H3A 127(3) . . ?
B2 B3 H3A 114(3) . . ?
C16 O4 C15 116.8(3) . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
B5 B4 B9 108.0(3) . . ?
B5 B4 B3 108.5(3) . . ?
B9 B4 B3 60.3(3) . . ?
B5 B4 B8 60.6(3) . . ?
B9 B4 B8 108.8(3) . . ?
B3 B4 B8 60.3(3) . . ?
B5 B4 B11 59.9(3) . . ?
B9 B4 B11 59.7(3) . . ?
B3 B4 B11 108.2(3) . . ?
B8 B4 B11 108.7(3) . . ?
B5 B4 H4A 123(2) . . ?
B9 B4 H4A 120(2) . . ?
B3 B4 H4A 122(2) . . ?
B8 B4 H4A 123(2) . . ?
B11 B4 H4A 120(2) . . ?
N1 C5 C4 120.2(4) . . ?
N1 C5 C6 110.3(3) . . ?
C4 C5 C6 129.5(3) . . ?
B7 B5 B4 107.8(3) . . ?
B7 B5 B11 108.3(3) . . ?
B4 B5 B11 60.5(3) . . ?
B7 B5 B6 60.5(3) . . ?
B4 B5 B6 108.1(3) . . ?
B11 B5 B6 59.7(3) . . ?
B7 B5 B8 60.0(3) . . ?
B4 B5 B8 59.9(3) . . ?
B11 B5 B8 108.6(3) . . ?
B6 B5 B8 108.5(3) . . ?
B7 B5 H5 120(2) . . ?
B4 B5 H5 126(2) . . ?
B11 B5 H5 120(2) . . ?
B6 B5 H5 117(2) . . ?
B8 B5 H5 126(2) . . ?
C11 C6 C7 122.3(4) . . ?
C11 C6 C5 127.7(3) . . ?
C7 C6 C5 110.1(3) . . ?
C13 B6 B11 105.4(3) . . ?
C13 B6 B10 59.7(2) . . ?
B11 B6 B10 59.7(3) . . ?
C13 B6 B5 104.2(3) . . ?
B11 B6 B5 60.0(3) . . ?
B10 B6 B5 107.6(3) . . ?
C13 B6 B7 58.3(2) . . ?
B11 B6 B7 107.6(3) . . ?
B10 B6 B7 108.0(3) . . ?
B5 B6 B7 59.3(3) . . ?
C13 B6 H6 119(3) . . ?
B11 B6 H6 125(3) . . ?
B10 B6 H6 118(3) . . ?
B5 B6 H6 128(3) . . ?
B7 B6 H6 122(3) . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 B1 131.7(3) . . ?
C6 C7 B1 110.1(3) . . ?
C13 B7 B5 105.2(3) . . ?
C13 B7 B8 105.5(3) . . ?
B5 B7 B8 60.7(3) . . ?
C13 B7 B6 58.7(2) . . ?
B5 B7 B6 60.2(3) . . ?
B8 B7 B6 108.9(3) . . ?
C13 B7 B2 58.5(2) . . ?
B5 B7 B2 108.7(3) . . ?
B8 B7 B2 60.4(3) . . ?
B6 B7 B2 107.9(3) . . ?
C13 B7 H7 115(3) . . ?
B5 B7 H7 131(3) . . ?
B8 B7 H7 127(3) . . ?
B6 B7 H7 121(2) . . ?
B2 B7 H7 115(3) . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
B7 B8 B4 107.0(3) . . ?
B7 B8 B3 107.6(3) . . ?
B4 B8 B3 59.7(3) . . ?
B7 B8 B5 59.3(3) . . ?
B4 B8 B5 59.5(3) . . ?
B3 B8 B5 107.1(3) . . ?
B7 B8 B2 60.1(3) . . ?
B4 B8 B2 107.5(3) . . ?
B3 B8 B2 59.9(3) . . ?
B5 B8 B2 107.3(3) . . ?
B7 B8 H8A 122(2) . . ?
B4 B8 H8A 126(2) . . ?
B3 B8 H8A 119(2) . . ?
B5 B8 H8A 128(2) . . ?
B2 B8 H8A 116(2) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C14 B9 B10 59.5(2) . . ?
C14 B9 B4 105.1(3) . . ?
B10 B9 B4 108.4(3) . . ?
C14 B9 B11 105.8(3) . . ?
B10 B9 B11 60.1(2) . . ?
B4 B9 B11 60.6(3) . . ?
C14 B9 B3 58.5(2) . . ?
B10 B9 B3 108.3(3) . . ?
B4 B9 B3 59.9(3) . . ?
B11 B9 B3 108.6(3) . . ?
C14 B9 H9A 115(2) . . ?
B10 B9 H9A 117(2) . . ?
B4 B9 H9A 130(2) . . ?
B11 B9 H9A 128(2) . . ?
B3 B9 H9A 119(2) . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C14 B10 C13 58.3(2) . . ?
C14 B10 B9 58.5(2) . . ?
C13 B10 B9 104.8(3) . . ?
C14 B10 B11 105.1(3) . . ?
C13 B10 B11 104.2(3) . . ?
B9 B10 B11 60.1(3) . . ?
C14 B10 B6 105.5(3) . . ?
C13 B10 B6 58.1(2) . . ?
B9 B10 B6 107.9(3) . . ?
B11 B10 B6 59.8(3) . . ?
C14 B10 H10A 118(2) . . ?
C13 B10 H10A 118(2) . . ?
B9 B10 H10A 124(2) . . ?
B11 B10 H10A 131(2) . . ?
B6 B10 H10A 124(2) . . ?
C6 C11 C10 118.2(4) . . ?
C6 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
B9 B11 B10 59.9(3) . . ?
B9 B11 B6 108.2(3) . . ?
B10 B11 B6 60.4(2) . . ?
B9 B11 B5 107.7(3) . . ?
B10 B11 B5 108.3(3) . . ?
B6 B11 B5 60.3(3) . . ?
B9 B11 B4 59.7(3) . . ?
B10 B11 B4 107.6(3) . . ?
B6 B11 B4 107.8(3) . . ?
B5 B11 B4 59.6(3) . . ?
B9 B11 H11A 124(3) . . ?
B10 B11 H11A 117(3) . . ?
B6 B11 H11A 116(3) . . ?
B5 B11 H11A 123(3) . . ?
B4 B11 H11A 129(3) . . ?
O3 C12 C13 108.4(3) . . ?
O3 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
O3 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 B7 119.2(3) . . ?
C14 C13 B7 111.1(3) . . ?
C12 C13 B2 114.1(3) . . ?
C14 C13 B2 61.4(2) . . ?
B7 C13 B2 63.2(3) . . ?
C12 C13 B6 121.9(3) . . ?
C14 C13 B6 110.4(3) . . ?
B7 C13 B6 63.1(3) . . ?
B2 C13 B6 115.4(3) . . ?
C12 C13 B10 119.8(3) . . ?
C14 C13 B10 60.3(2) . . ?
B7 C13 B10 113.9(3) . . ?
B2 C13 B10 113.7(3) . . ?
B6 C13 B10 62.2(2) . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 B3 123.3(3) . . ?
C13 C14 B3 109.7(3) . . ?
C15 C14 B9 119.6(3) . . ?
C13 C14 B9 110.1(3) . . ?
B3 C14 B9 63.0(3) . . ?
C15 C14 B10 114.0(3) . . ?
C13 C14 B10 61.4(2) . . ?
B3 C14 B10 114.1(3) . . ?
B9 C14 B10 62.1(2) . . ?
C15 C14 B2 120.0(3) . . ?
C13 C14 B2 59.9(2) . . ?
B3 C14 B2 62.6(3) . . ?
B9 C14 B2 114.2(3) . . ?
B10 C14 B2 113.3(3) . . ?
O4 C15 C14 111.2(3) . . ?
O4 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O5 C16 O4 123.0(4) . . ?
O5 C16 C17 125.4(3) . . ?
O4 C16 C17 111.6(3) . . ?
C18 C17 C22 120.5(4) . . ?
C18 C17 C16 117.8(4) . . ?
C22 C17 C16 121.7(3) . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?

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 N1 C1 C2 0.4(6) . . . . ?
B1 N1 C1 C2 -178.2(4) . . . . ?
C1 N1 B1 N2 -49.3(5) . . . . ?
C5 N1 B1 N2 132.0(3) . . . . ?
C1 N1 B1 C7 -175.2(4) . . . . ?
C5 N1 B1 C7 6.1(4) . . . . ?
C7 B1 N2 S1 44.8(5) . . . . ?
N1 B1 N2 S1 -67.6(4) . . . . ?
O2 S1 N2 B1 169.9(3) . . . . ?
O1 S1 N2 B1 36.1(4) . . . . ?
O3 S1 N2 B1 -77.0(3) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
O2 S1 O3 C12 -70.4(3) . . . . ?
O1 S1 O3 C12 56.9(3) . . . . ?
N2 S1 O3 C12 172.4(3) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C13 B2 B3 C14 -36.6(3) . . . . ?
B7 B2 B3 C14 -97.4(3) . . . . ?
B8 B2 B3 C14 -134.9(3) . . . . ?
C13 B2 B3 B4 60.6(4) . . . . ?
C14 B2 B3 B4 97.2(3) . . . . ?
B7 B2 B3 B4 -0.2(4) . . . . ?
B8 B2 B3 B4 -37.7(3) . . . . ?
C13 B2 B3 B9 -2.5(4) . . . . ?
C14 B2 B3 B9 34.0(3) . . . . ?
B7 B2 B3 B9 -63.3(4) . . . . ?
B8 B2 B3 B9 -100.9(3) . . . . ?
C13 B2 B3 B8 98.4(3) . . . . ?
C14 B2 B3 B8 134.9(3) . . . . ?
B7 B2 B3 B8 37.6(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C14 B3 B4 B5 62.0(4) . . . . ?
B9 B3 B4 B5 100.6(3) . . . . ?
B8 B3 B4 B5 -38.1(3) . . . . ?
B2 B3 B4 B5 -0.3(4) . . . . ?
C14 B3 B4 B9 -38.6(3) . . . . ?
B8 B3 B4 B9 -138.7(3) . . . . ?
B2 B3 B4 B9 -100.8(3) . . . . ?
C14 B3 B4 B8 100.1(3) . . . . ?
B9 B3 B4 B8 138.7(3) . . . . ?
B2 B3 B4 B8 37.9(3) . . . . ?
C14 B3 B4 B11 -1.5(4) . . . . ?
B9 B3 B4 B11 37.0(3) . . . . ?
B8 B3 B4 B11 -101.7(3) . . . . ?
B2 B3 B4 B11 -63.8(4) . . . . ?
C1 N1 C5 C4 -0.9(5) . . . . ?
B1 N1 C5 C4 177.9(3) . . . . ?
C1 N1 C5 C6 178.0(3) . . . . ?
B1 N1 C5 C6 -3.2(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
B9 B4 B5 B7 64.5(4) . . . . ?
B3 B4 B5 B7 0.6(4) . . . . ?
B8 B4 B5 B7 -37.4(3) . . . . ?
B11 B4 B5 B7 101.3(4) . . . . ?
B9 B4 B5 B11 -36.8(3) . . . . ?
B3 B4 B5 B11 -100.7(4) . . . . ?
B8 B4 B5 B11 -138.7(3) . . . . ?
B9 B4 B5 B6 0.6(4) . . . . ?
B3 B4 B5 B6 -63.3(4) . . . . ?
B8 B4 B5 B6 -101.3(3) . . . . ?
B11 B4 B5 B6 37.4(3) . . . . ?
B9 B4 B5 B8 101.9(3) . . . . ?
B3 B4 B5 B8 38.0(3) . . . . ?
B11 B4 B5 B8 138.7(3) . . . . ?
N1 C5 C6 C11 179.4(3) . . . . ?
C4 C5 C6 C11 -1.9(6) . . . . ?
N1 C5 C6 C7 -1.7(4) . . . . ?
C4 C5 C6 C7 177.0(4) . . . . ?
B7 B5 B6 C13 -38.6(3) . . . . ?
B4 B5 B6 C13 62.0(4) . . . . ?
B11 B5 B6 C13 99.8(3) . . . . ?
B8 B5 B6 C13 -1.4(4) . . . . ?
B7 B5 B6 B11 -138.4(3) . . . . ?
B4 B5 B6 B11 -37.7(3) . . . . ?
B8 B5 B6 B11 -101.2(3) . . . . ?
B7 B5 B6 B10 -100.9(3) . . . . ?
B4 B5 B6 B10 -0.2(4) . . . . ?
B11 B5 B6 B10 37.5(3) . . . . ?
B8 B5 B6 B10 -63.7(4) . . . . ?
B4 B5 B6 B7 100.7(3) . . . . ?
B11 B5 B6 B7 138.4(3) . . . . ?
B8 B5 B6 B7 37.2(3) . . . . ?
C11 C6 C7 C8 1.7(5) . . . . ?
C5 C6 C7 C8 -177.2(3) . . . . ?
C11 C6 C7 B1 -175.1(3) . . . . ?
C5 C6 C7 B1 5.9(4) . . . . ?
N2 B1 C7 C8 57.5(6) . . . . ?
N1 B1 C7 C8 176.8(4) . . . . ?
N2 B1 C7 C6 -126.2(4) . . . . ?
N1 B1 C7 C6 -7.0(4) . . . . ?
B4 B5 B7 C13 -62.1(4) . . . . ?
B11 B5 B7 C13 1.9(4) . . . . ?
B6 B5 B7 C13 39.1(3) . . . . ?
B8 B5 B7 C13 -99.4(3) . . . . ?
B4 B5 B7 B8 37.4(3) . . . . ?
B11 B5 B7 B8 101.4(3) . . . . ?
B6 B5 B7 B8 138.5(3) . . . . ?
B4 B5 B7 B6 -101.1(4) . . . . ?
B11 B5 B7 B6 -37.1(3) . . . . ?
B8 B5 B7 B6 -138.5(3) . . . . ?
B4 B5 B7 B2 -0.7(4) . . . . ?
B11 B5 B7 B2 63.3(4) . . . . ?
B6 B5 B7 B2 100.4(3) . . . . ?
B8 B5 B7 B2 -38.1(3) . . . . ?
B11 B6 B7 C13 -97.5(3) . . . . ?
B10 B6 B7 C13 -34.5(3) . . . . ?
B5 B6 B7 C13 -134.6(3) . . . . ?
C13 B6 B7 B5 134.6(3) . . . . ?
B11 B6 B7 B5 37.1(3) . . . . ?
B10 B6 B7 B5 100.2(3) . . . . ?
C13 B6 B7 B8 97.0(3) . . . . ?
B11 B6 B7 B8 -0.6(4) . . . . ?
B10 B6 B7 B8 62.5(4) . . . . ?
B5 B6 B7 B8 -37.7(3) . . . . ?
C13 B6 B7 B2 32.9(3) . . . . ?
B11 B6 B7 B2 -64.6(4) . . . . ?
B10 B6 B7 B2 -1.5(4) . . . . ?
B5 B6 B7 B2 -101.7(3) . . . . ?
C14 B2 B7 C13 36.9(3) . . . . ?
B3 B2 B7 C13 97.3(3) . . . . ?
B8 B2 B7 C13 135.0(3) . . . . ?
C13 B2 B7 B5 -96.8(3) . . . . ?
C14 B2 B7 B5 -59.9(4) . . . . ?
B3 B2 B7 B5 0.5(4) . . . . ?
B8 B2 B7 B5 38.2(3) . . . . ?
C13 B2 B7 B8 -135.0(3) . . . . ?
C14 B2 B7 B8 -98.1(3) . . . . ?
B3 B2 B7 B8 -37.7(3) . . . . ?
C13 B2 B7 B6 -33.0(3) . . . . ?
C14 B2 B7 B6 3.9(4) . . . . ?
B3 B2 B7 B6 64.3(4) . . . . ?
B8 B2 B7 B6 102.0(3) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
B1 C7 C8 C9 174.9(4) . . . . ?
C13 B7 B8 B4 62.1(4) . . . . ?
B5 B7 B8 B4 -37.0(3) . . . . ?
B6 B7 B8 B4 0.4(4) . . . . ?
B2 B7 B8 B4 100.8(3) . . . . ?
C13 B7 B8 B3 -0.8(4) . . . . ?
B5 B7 B8 B3 -99.8(3) . . . . ?
B6 B7 B8 B3 -62.4(4) . . . . ?
B2 B7 B8 B3 37.9(3) . . . . ?
C13 B7 B8 B5 99.1(3) . . . . ?
B6 B7 B8 B5 37.4(3) . . . . ?
B2 B7 B8 B5 137.8(3) . . . . ?
C13 B7 B8 B2 -38.7(3) . . . . ?
B5 B7 B8 B2 -137.8(3) . . . . ?
B6 B7 B8 B2 -100.3(3) . . . . ?
B5 B4 B8 B7 36.9(3) . . . . ?
B9 B4 B8 B7 -63.6(4) . . . . ?
B3 B4 B8 B7 -100.9(3) . . . . ?
B11 B4 B8 B7 -0.2(4) . . . . ?
B5 B4 B8 B3 137.8(3) . . . . ?
B9 B4 B8 B3 37.3(3) . . . . ?
B11 B4 B8 B3 100.7(4) . . . . ?
B9 B4 B8 B5 -100.5(3) . . . . ?
B3 B4 B8 B5 -137.8(3) . . . . ?
B11 B4 B8 B5 -37.1(3) . . . . ?
B5 B4 B8 B2 100.2(3) . . . . ?
B9 B4 B8 B2 -0.3(4) . . . . ?
B3 B4 B8 B2 -37.6(3) . . . . ?
B11 B4 B8 B2 63.1(4) . . . . ?
C14 B3 B8 B7 1.4(4) . . . . ?
B4 B3 B8 B7 99.7(3) . . . . ?
B9 B3 B8 B7 62.9(4) . . . . ?
B2 B3 B8 B7 -38.0(3) . . . . ?
C14 B3 B8 B4 -98.3(3) . . . . ?
B9 B3 B8 B4 -36.8(3) . . . . ?
B2 B3 B8 B4 -137.7(3) . . . . ?
C14 B3 B8 B5 -61.0(4) . . . . ?
B4 B3 B8 B5 37.3(3) . . . . ?
B9 B3 B8 B5 0.4(4) . . . . ?
B2 B3 B8 B5 -100.4(3) . . . . ?
C14 B3 B8 B2 39.4(3) . . . . ?
B4 B3 B8 B2 137.7(3) . . . . ?
B9 B3 B8 B2 100.9(3) . . . . ?
B4 B5 B8 B7 -138.1(3) . . . . ?
B11 B5 B8 B7 -100.8(4) . . . . ?
B6 B5 B8 B7 -37.4(3) . . . . ?
B7 B5 B8 B4 138.1(3) . . . . ?
B11 B5 B8 B4 37.3(3) . . . . ?
B6 B5 B8 B4 100.7(4) . . . . ?
B7 B5 B8 B3 100.7(3) . . . . ?
B4 B5 B8 B3 -37.4(3) . . . . ?
B11 B5 B8 B3 -0.1(4) . . . . ?
B6 B5 B8 B3 63.3(4) . . . . ?
B7 B5 B8 B2 37.6(3) . . . . ?
B4 B5 B8 B2 -100.4(3) . . . . ?
B11 B5 B8 B2 -63.2(4) . . . . ?
B6 B5 B8 B2 0.2(4) . . . . ?
C13 B2 B8 B7 38.4(3) . . . . ?
C14 B2 B8 B7 99.2(3) . . . . ?
B3 B2 B8 B7 137.4(3) . . . . ?
C13 B2 B8 B4 -61.5(4) . . . . ?
C14 B2 B8 B4 -0.7(4) . . . . ?
B3 B2 B8 B4 37.5(3) . . . . ?
B7 B2 B8 B4 -99.9(3) . . . . ?
C13 B2 B8 B3 -99.1(3) . . . . ?
C14 B2 B8 B3 -38.3(3) . . . . ?
B7 B2 B8 B3 -137.4(3) . . . . ?
C13 B2 B8 B5 1.1(4) . . . . ?
C14 B2 B8 B5 61.9(4) . . . . ?
B3 B2 B8 B5 100.2(3) . . . . ?
B7 B2 B8 B5 -37.3(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
B5 B4 B9 C14 -63.0(4) . . . . ?
B3 B4 B9 C14 38.6(3) . . . . ?
B8 B4 B9 C14 1.3(4) . . . . ?
B11 B4 B9 C14 -99.9(3) . . . . ?
B5 B4 B9 B10 -0.7(4) . . . . ?
B3 B4 B9 B10 100.9(3) . . . . ?
B8 B4 B9 B10 63.6(4) . . . . ?
B11 B4 B9 B10 -37.6(3) . . . . ?
B5 B4 B9 B11 36.9(3) . . . . ?
B3 B4 B9 B11 138.5(3) . . . . ?
B8 B4 B9 B11 101.2(3) . . . . ?
B5 B4 B9 B3 -101.5(3) . . . . ?
B8 B4 B9 B3 -37.3(3) . . . . ?
B11 B4 B9 B3 -138.5(3) . . . . ?
B4 B3 B9 C14 -135.1(3) . . . . ?
B8 B3 B9 C14 -98.2(3) . . . . ?
B2 B3 B9 C14 -34.4(3) . . . . ?
C14 B3 B9 B10 33.9(3) . . . . ?
B4 B3 B9 B10 -101.2(4) . . . . ?
B8 B3 B9 B10 -64.3(4) . . . . ?
B2 B3 B9 B10 -0.5(4) . . . . ?
C14 B3 B9 B4 135.1(3) . . . . ?
B8 B3 B9 B4 36.9(3) . . . . ?
B2 B3 B9 B4 100.7(3) . . . . ?
C14 B3 B9 B11 97.6(3) . . . . ?
B4 B3 B9 B11 -37.5(3) . . . . ?
B8 B3 B9 B11 -0.6(4) . . . . ?
B2 B3 B9 B11 63.1(4) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
B4 B9 B10 C14 -97.0(3) . . . . ?
B11 B9 B10 C14 -134.9(3) . . . . ?
B3 B9 B10 C14 -33.5(3) . . . . ?
C14 B9 B10 C13 36.8(3) . . . . ?
B4 B9 B10 C13 -60.2(4) . . . . ?
B11 B9 B10 C13 -98.0(3) . . . . ?
B3 B9 B10 C13 3.3(4) . . . . ?
C14 B9 B10 B11 134.9(3) . . . . ?
B4 B9 B10 B11 37.9(3) . . . . ?
B3 B9 B10 B11 101.4(4) . . . . ?
C14 B9 B10 B6 97.5(3) . . . . ?
B4 B9 B10 B6 0.5(4) . . . . ?
B11 B9 B10 B6 -37.3(3) . . . . ?
B3 B9 B10 B6 64.0(4) . . . . ?
C13 B6 B10 C14 -35.4(3) . . . . ?
B11 B6 B10 C14 98.7(3) . . . . ?
B5 B6 B10 C14 61.1(4) . . . . ?
B7 B6 B10 C14 -1.5(4) . . . . ?
B11 B6 B10 C13 134.1(3) . . . . ?
B5 B6 B10 C13 96.5(3) . . . . ?
B7 B6 B10 C13 33.9(3) . . . . ?
C13 B6 B10 B9 -96.7(3) . . . . ?
B11 B6 B10 B9 37.4(3) . . . . ?
B5 B6 B10 B9 -0.2(4) . . . . ?
B7 B6 B10 B9 -62.8(4) . . . . ?
C13 B6 B10 B11 -134.1(3) . . . . ?
B5 B6 B10 B11 -37.6(3) . . . . ?
B7 B6 B10 B11 -100.2(3) . . . . ?
C7 C6 C11 C10 -1.2(5) . . . . ?
C5 C6 C11 C10 177.5(4) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C14 B9 B11 B10 -39.4(3) . . . . ?
B4 B9 B11 B10 -138.1(3) . . . . ?
B3 B9 B11 B10 -100.8(3) . . . . ?
C14 B9 B11 B6 -1.7(4) . . . . ?
B10 B9 B11 B6 37.7(3) . . . . ?
B4 B9 B11 B6 -100.4(3) . . . . ?
B3 B9 B11 B6 -63.2(4) . . . . ?
C14 B9 B11 B5 62.0(4) . . . . ?
B10 B9 B11 B5 101.4(3) . . . . ?
B4 B9 B11 B5 -36.7(3) . . . . ?
B3 B9 B11 B5 0.5(4) . . . . ?
C14 B9 B11 B4 98.7(3) . . . . ?
B10 B9 B11 B4 138.1(3) . . . . ?
B3 B9 B11 B4 37.2(3) . . . . ?
C14 B10 B11 B9 38.7(3) . . . . ?
C13 B10 B11 B9 99.2(3) . . . . ?
B6 B10 B11 B9 138.1(3) . . . . ?
C14 B10 B11 B6 -99.4(3) . . . . ?
C13 B10 B11 B6 -39.0(3) . . . . ?
B9 B10 B11 B6 -138.1(3) . . . . ?
C14 B10 B11 B5 -61.5(4) . . . . ?
C13 B10 B11 B5 -1.0(4) . . . . ?
B9 B10 B11 B5 -100.2(3) . . . . ?
B6 B10 B11 B5 37.9(3) . . . . ?
C14 B10 B11 B4 1.5(4) . . . . ?
C13 B10 B11 B4 61.9(4) . . . . ?
B9 B10 B11 B4 -37.3(3) . . . . ?
B6 B10 B11 B4 100.9(3) . . . . ?
C13 B6 B11 B9 2.6(4) . . . . ?
B10 B6 B11 B9 -37.4(3) . . . . ?
B5 B6 B11 B9 100.4(3) . . . . ?
B7 B6 B11 B9 63.6(4) . . . . ?
C13 B6 B11 B10 40.0(3) . . . . ?
B5 B6 B11 B10 137.8(3) . . . . ?
B7 B6 B11 B10 101.0(3) . . . . ?
C13 B6 B11 B5 -97.7(3) . . . . ?
B10 B6 B11 B5 -137.8(3) . . . . ?
B7 B6 B11 B5 -36.8(3) . . . . ?
C13 B6 B11 B4 -60.5(4) . . . . ?
B10 B6 B11 B4 -100.5(3) . . . . ?
B5 B6 B11 B4 37.3(3) . . . . ?
B7 B6 B11 B4 0.5(4) . . . . ?
B7 B5 B11 B9 -63.8(4) . . . . ?
B4 B5 B11 B9 36.8(3) . . . . ?
B6 B5 B11 B9 -101.3(3) . . . . ?
B8 B5 B11 B9 -0.3(4) . . . . ?
B7 B5 B11 B10 -0.5(4) . . . . ?
B4 B5 B11 B10 100.1(3) . . . . ?
B6 B5 B11 B10 -38.0(3) . . . . ?
B8 B5 B11 B10 63.0(4) . . . . ?
B7 B5 B11 B6 37.5(3) . . . . ?
B4 B5 B11 B6 138.1(3) . . . . ?
B8 B5 B11 B6 101.0(3) . . . . ?
B7 B5 B11 B4 -100.6(4) . . . . ?
B6 B5 B11 B4 -138.1(3) . . . . ?
B8 B5 B11 B4 -37.0(3) . . . . ?
B5 B4 B11 B9 -138.7(3) . . . . ?
B3 B4 B11 B9 -37.3(3) . . . . ?
B8 B4 B11 B9 -101.3(3) . . . . ?
B5 B4 B11 B10 -101.3(3) . . . . ?
B9 B4 B11 B10 37.3(3) . . . . ?
B3 B4 B11 B10 0.0(4) . . . . ?
B8 B4 B11 B10 -64.0(4) . . . . ?
B5 B4 B11 B6 -37.6(3) . . . . ?
B9 B4 B11 B6 101.1(3) . . . . ?
B3 B4 B11 B6 63.8(4) . . . . ?
B8 B4 B11 B6 -0.2(4) . . . . ?
B9 B4 B11 B5 138.7(3) . . . . ?
B3 B4 B11 B5 101.3(3) . . . . ?
B8 B4 B11 B5 37.4(3) . . . . ?
S1 O3 C12 C13 152.2(3) . . . . ?
O3 C12 C13 C14 -89.4(4) . . . . ?
O3 C12 C13 B7 129.5(3) . . . . ?
O3 C12 C13 B2 -158.8(3) . . . . ?
O3 C12 C13 B6 54.8(5) . . . . ?
O3 C12 C13 B10 -19.1(5) . . . . ?
B5 B7 C13 C12 -153.1(3) . . . . ?
B8 B7 C13 C12 143.7(3) . . . . ?
B6 B7 C13 C12 -113.3(4) . . . . ?
B2 B7 C13 C12 104.1(4) . . . . ?
B5 B7 C13 C14 63.1(4) . . . . ?
B8 B7 C13 C14 -0.2(4) . . . . ?
B6 B7 C13 C14 102.9(3) . . . . ?
B2 B7 C13 C14 -39.8(3) . . . . ?
B5 B7 C13 B2 102.8(3) . . . . ?
B8 B7 C13 B2 39.6(3) . . . . ?
B6 B7 C13 B2 142.6(3) . . . . ?
B5 B7 C13 B6 -39.8(3) . . . . ?
B8 B7 C13 B6 -103.1(3) . . . . ?
B2 B7 C13 B6 -142.6(3) . . . . ?
B5 B7 C13 B10 -2.8(4) . . . . ?
B8 B7 C13 B10 -66.0(4) . . . . ?
B6 B7 C13 B10 37.1(3) . . . . ?
B2 B7 C13 B10 -105.6(3) . . . . ?
C14 B2 C13 C12 111.0(3) . . . . ?
B3 B2 C13 C12 147.1(3) . . . . ?
B7 B2 C13 C12 -111.9(3) . . . . ?
B8 B2 C13 C12 -150.8(3) . . . . ?
B3 B2 C13 C14 36.2(3) . . . . ?
B7 B2 C13 C14 137.2(3) . . . . ?
B8 B2 C13 C14 98.2(3) . . . . ?
C14 B2 C13 B7 -137.2(3) . . . . ?
B3 B2 C13 B7 -101.0(3) . . . . ?
B8 B2 C13 B7 -39.0(3) . . . . ?
C14 B2 C13 B6 -100.4(3) . . . . ?
B3 B2 C13 B6 -64.2(4) . . . . ?
B7 B2 C13 B6 36.8(3) . . . . ?
B8 B2 C13 B6 -2.2(4) . . . . ?
C14 B2 C13 B10 -31.3(3) . . . . ?
B3 B2 C13 B10 4.9(4) . . . . ?
B7 B2 C13 B10 105.9(3) . . . . ?
B8 B2 C13 B10 67.0(4) . . . . ?
B11 B6 C13 C12 -149.5(3) . . . . ?
B10 B6 C13 C12 -109.4(4) . . . . ?
B5 B6 C13 C12 148.3(3) . . . . ?
B7 B6 C13 C12 109.1(4) . . . . ?
B11 B6 C13 C14 -2.6(4) . . . . ?
B10 B6 C13 C14 37.5(3) . . . . ?
B5 B6 C13 C14 -64.8(4) . . . . ?
B7 B6 C13 C14 -104.0(3) . . . . ?
B11 B6 C13 B7 101.4(3) . . . . ?
B10 B6 C13 B7 141.5(3) . . . . ?
B5 B6 C13 B7 39.2(3) . . . . ?
B11 B6 C13 B2 64.6(4) . . . . ?
B10 B6 C13 B2 104.6(3) . . . . ?
B5 B6 C13 B2 2.3(4) . . . . ?
B7 B6 C13 B2 -36.8(3) . . . . ?
B11 B6 C13 B10 -40.0(3) . . . . ?
B5 B6 C13 B10 -102.3(3) . . . . ?
B7 B6 C13 B10 -141.5(3) . . . . ?
C14 B10 C13 C12 -108.3(4) . . . . ?
B9 B10 C13 C12 -145.1(3) . . . . ?
B11 B10 C13 C12 152.6(3) . . . . ?
B6 B10 C13 C12 112.8(4) . . . . ?
B9 B10 C13 C14 -36.9(3) . . . . ?
B11 B10 C13 C14 -99.2(3) . . . . ?
B6 B10 C13 C14 -139.0(3) . . . . ?
C14 B10 C13 B7 101.6(3) . . . . ?
B9 B10 C13 B7 64.7(4) . . . . ?
B11 B10 C13 B7 2.4(4) . . . . ?
B6 B10 C13 B7 -37.4(3) . . . . ?
C14 B10 C13 B2 31.7(3) . . . . ?
B9 B10 C13 B2 -5.2(4) . . . . ?
B11 B10 C13 B2 -67.5(4) . . . . ?
B6 B10 C13 B2 -107.3(4) . . . . ?
C14 B10 C13 B6 139.0(3) . . . . ?
B9 B10 C13 B6 102.1(3) . . . . ?
B11 B10 C13 B6 39.8(3) . . . . ?
C12 C13 C14 C15 6.5(5) . . . . ?
B7 C13 C14 C15 150.5(3) . . . . ?
B2 C13 C14 C15 109.9(4) . . . . ?
B6 C13 C14 C15 -141.5(3) . . . . ?
B10 C13 C14 C15 -103.2(4) . . . . ?
C12 C13 C14 B3 -142.8(3) . . . . ?
B7 C13 C14 B3 1.1(4) . . . . ?
B2 C13 C14 B3 -39.5(3) . . . . ?
B6 C13 C14 B3 69.1(4) . . . . ?
B10 C13 C14 B3 107.4(3) . . . . ?
C12 C13 C14 B9 149.6(3) . . . . ?
B7 C13 C14 B9 -66.4(4) . . . . ?
B2 C13 C14 B9 -107.0(3) . . . . ?
B6 C13 C14 B9 1.6(4) . . . . ?
B10 C13 C14 B9 39.8(3) . . . . ?
C12 C13 C14 B10 109.8(4) . . . . ?
B7 C13 C14 B10 -106.3(3) . . . . ?
B2 C13 C14 B10 -146.8(3) . . . . ?
B6 C13 C14 B10 -38.3(3) . . . . ?
C12 C13 C14 B2 -103.4(4) . . . . ?
B7 C13 C14 B2 40.6(3) . . . . ?
B6 C13 C14 B2 108.6(3) . . . . ?
B10 C13 C14 B2 146.8(3) . . . . ?
B4 B3 C14 C15 148.3(3) . . . . ?
B9 B3 C14 C15 109.1(4) . . . . ?
B8 B3 C14 C15 -149.3(3) . . . . ?
B2 B3 C14 C15 -109.5(4) . . . . ?
B4 B3 C14 C13 -64.0(4) . . . . ?
B9 B3 C14 C13 -103.2(3) . . . . ?
B8 B3 C14 C13 -1.6(4) . . . . ?
B2 B3 C14 C13 38.2(3) . . . . ?
B4 B3 C14 B9 39.2(3) . . . . ?
B8 B3 C14 B9 101.6(3) . . . . ?
B2 B3 C14 B9 141.4(3) . . . . ?
B4 B3 C14 B10 2.6(4) . . . . ?
B9 B3 C14 B10 -36.5(3) . . . . ?
B8 B3 C14 B10 65.1(4) . . . . ?
B2 B3 C14 B10 104.9(3) . . . . ?
B4 B3 C14 B2 -102.2(3) . . . . ?
B9 B3 C14 B2 -141.4(3) . . . . ?
B8 B3 C14 B2 -39.8(3) . . . . ?
B10 B9 C14 C15 103.2(4) . . . . ?
B4 B9 C14 C15 -154.0(3) . . . . ?
B11 B9 C14 C15 142.8(3) . . . . ?
B3 B9 C14 C15 -114.8(4) . . . . ?
B10 B9 C14 C13 -39.5(3) . . . . ?
B4 B9 C14 C13 63.2(4) . . . . ?
B11 B9 C14 C13 0.1(4) . . . . ?
B3 B9 C14 C13 102.5(3) . . . . ?
B10 B9 C14 B3 -142.1(3) . . . . ?
B4 B9 C14 B3 -39.3(3) . . . . ?
B11 B9 C14 B3 -102.4(3) . . . . ?
B4 B9 C14 B10 102.8(3) . . . . ?
B11 B9 C14 B10 39.7(3) . . . . ?
B3 B9 C14 B10 142.1(3) . . . . ?
B10 B9 C14 B2 -104.6(3) . . . . ?
B4 B9 C14 B2 -1.9(4) . . . . ?
B11 B9 C14 B2 -65.0(4) . . . . ?
B3 B9 C14 B2 37.4(3) . . . . ?
C13 B10 C14 C15 110.9(4) . . . . ?
B9 B10 C14 C15 -112.1(4) . . . . ?
B11 B10 C14 C15 -151.6(3) . . . . ?
B6 B10 C14 C15 146.2(3) . . . . ?
B9 B10 C14 C13 137.1(3) . . . . ?
B11 B10 C14 C13 97.6(3) . . . . ?
B6 B10 C14 C13 35.3(3) . . . . ?
C13 B10 C14 B3 -100.2(3) . . . . ?
B9 B10 C14 B3 36.9(3) . . . . ?
B11 B10 C14 B3 -2.6(4) . . . . ?
B6 B10 C14 B3 -64.9(4) . . . . ?
C13 B10 C14 B9 -137.1(3) . . . . ?
B11 B10 C14 B9 -39.5(3) . . . . ?
B6 B10 C14 B9 -101.8(3) . . . . ?
C13 B10 C14 B2 -31.0(3) . . . . ?
B9 B10 C14 B2 106.1(4) . . . . ?
B11 B10 C14 B2 66.6(4) . . . . ?
B6 B10 C14 B2 4.3(4) . . . . ?
C13 B2 C14 C15 -107.8(4) . . . . ?
B3 B2 C14 C15 114.5(4) . . . . ?
B7 B2 C14 C15 -144.6(3) . . . . ?
B8 B2 C14 C15 153.7(3) . . . . ?
B3 B2 C14 C13 -137.7(3) . . . . ?
B7 B2 C14 C13 -36.7(3) . . . . ?
B8 B2 C14 C13 -98.5(3) . . . . ?
C13 B2 C14 B3 137.7(3) . . . . ?
B7 B2 C14 B3 100.9(3) . . . . ?
B8 B2 C14 B3 39.2(3) . . . . ?
C13 B2 C14 B9 100.1(3) . . . . ?
B3 B2 C14 B9 -37.5(3) . . . . ?
B7 B2 C14 B9 63.4(4) . . . . ?
B8 B2 C14 B9 1.7(4) . . . . ?
C13 B2 C14 B10 31.5(3) . . . . ?
B3 B2 C14 B10 -106.1(3) . . . . ?
B7 B2 C14 B10 -5.2(4) . . . . ?
B8 B2 C14 B10 -66.9(4) . . . . ?
C16 O4 C15 C14 105.1(4) . . . . ?
C13 C14 C15 O4 -123.3(3) . . . . ?
B3 C14 C15 O4 21.7(5) . . . . ?
B9 C14 C15 O4 97.1(4) . . . . ?
B10 C14 C15 O4 167.4(3) . . . . ?
B2 C14 C15 O4 -53.5(5) . . . . ?
C15 O4 C16 O5 -2.8(5) . . . . ?
C15 O4 C16 C17 176.4(3) . . . . ?
O5 C16 C17 C18 14.2(6) . . . . ?
O4 C16 C17 C18 -165.1(3) . . . . ?
O5 C16 C17 C22 -165.6(4) . . . . ?
O4 C16 C17 C22 15.1(5) . . . . ?
C22 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 C19 -180.0(4) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C17 1.9(6) . . . . ?
C18 C17 C22 C21 -1.2(6) . . . . ?
C16 C17 C22 C21 178.6(4) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_2jd
_database_code_depnum_ccdc_archive 'CCDC 2347445'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-02-22 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03222 Ang.  
RESPONSE: The two indepdendent  independent molecules, disorder and 
low reflection power cause the correlations between adp and positional 
parameters that in its turn cause  increase of esd for C-C bonds.  
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 B Br F5 N2 O3 S'
_chemical_formula_sum            'C18 H11 B Br F5 N2 O3 S'
_chemical_formula_weight         521.07

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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.948(2)
_cell_length_b                   8.047(2)
_cell_length_c                   16.160(4)
_cell_angle_alpha                92.793(9)
_cell_angle_beta                 100.437(8)
_cell_angle_gamma                107.826(9)
_cell_volume                     961.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    624
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      19.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.318
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'Photon III detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10427
_diffrn_reflns_av_unetI/netI     0.1994
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         25.999
_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 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             6810
_reflns_number_gt                3870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.803
_reflns_Friedel_fraction_full    0.807

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6810
_refine_ls_number_parameters     576
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.0569(7) 0.6984(9) 0.5985(3) 0.0319(6) Uani 1 1 d . . . . .
F1 F -0.3858(15) 0.4296(18) 0.5786(7) 0.027(3) Uani 1 1 d . . . . .
F2 F -0.7075(19) 0.189(2) 0.5095(8) 0.036(3) Uani 1 1 d . . . . .
F3 F -0.9880(18) 0.141(2) 0.5881(9) 0.037(3) Uani 1 1 d . . . . .
F4 F -0.9494(18) 0.347(2) 0.7359(9) 0.033(3) Uani 1 1 d . . . . .
F5 F -0.6284(19) 0.584(2) 0.8058(9) 0.033(3) Uani 1 1 d . . . . .
S1 S -0.0783(8) 0.7180(10) 0.8720(4) 0.0289(12) Uani 1 1 d D . . . .
O1 O -0.1290(19) 0.868(2) 0.8921(10) 0.037(4) Uani 1 1 d . . . . .
O2 O -0.0454(18) 0.614(2) 0.9374(8) 0.035(4) Uani 1 1 d . . . . .
O3 O -0.2385(18) 0.5812(19) 0.8043(9) 0.028(3) Uani 1 1 d . . . . .
N1 N 0.312(2) 1.094(2) 0.8688(9) 0.026(4) Uani 1 1 d D . . . .
N2 N 0.0905(16) 0.7775(17) 0.8267(8) 0.021(3) Uani 1 1 d D U . . .
H2B H 0.145370 0.699270 0.820290 0.025 Uiso 1 1 calc R U . . .
B1 B 0.166(2) 0.948(2) 0.7940(10) 0.020(5) Uani 1 1 d D U . . .
H10C H 0.067525 0.993853 0.767639 0.023 Uiso 1 1 calc R U . . .
C1 C 0.287(3) 1.154(3) 0.9414(11) 0.026(4) Uani 1 1 d . . . . .
H1B H 0.168542 1.117359 0.952440 0.031 Uiso 1 1 calc R U . . .
C2 C 0.425(3) 1.266(3) 1.0022(17) 0.039(6) Uani 1 1 d . . . . .
H2A H 0.404646 1.304073 1.054957 0.047 Uiso 1 1 calc R U . . .
C3 C 0.590(3) 1.321(4) 0.9835(14) 0.043(7) Uani 1 1 d . . . . .
H3A H 0.687990 1.400557 1.023332 0.052 Uiso 1 1 calc R U . . .
C4 C 0.620(3) 1.264(3) 0.9087(13) 0.028(5) Uani 1 1 d . . . . .
H4A H 0.737872 1.304240 0.896842 0.034 Uiso 1 1 calc R U . . .
C5 C 0.486(3) 1.152(3) 0.8517(13) 0.025(5) Uani 1 1 d . . . . .
C6 C 0.476(3) 1.069(3) 0.7676(14) 0.025(5) Uani 1 1 d . . . . .
C7 C 0.304(2) 0.950(3) 0.7304(11) 0.021(5) Uani 1 1 d D . . . .
C8 C 0.283(3) 0.864(3) 0.6537(12) 0.019(5) Uani 1 1 d . . . . .
C9 C 0.420(3) 0.892(3) 0.6084(16) 0.034(6) Uani 1 1 d . . . . .
H9A H 0.399736 0.833274 0.553375 0.041 Uiso 1 1 calc R U . . .
C10 C 0.594(3) 1.014(3) 0.6485(13) 0.032(5) Uani 1 1 d . U . . .
H10A H 0.690580 1.037146 0.619311 0.039 Uiso 1 1 calc R U . . .
C11 C 0.621(3) 1.098(3) 0.7274(13) 0.028(5) Uani 1 1 d . . . . .
H11A H 0.737151 1.173947 0.754500 0.033 Uiso 1 1 calc R U . . .
C12 C -0.316(3) 0.656(3) 0.7322(13) 0.026(5) Uani 1 1 d . . . . .
H12A H -0.236186 0.679705 0.690614 0.031 Uiso 1 1 calc R U . . .
H12B H -0.333946 0.767461 0.750935 0.031 Uiso 1 1 calc R U . . .
C13 C -0.498(3) 0.515(3) 0.6937(13) 0.025(5) Uani 1 1 d . U . . .
C14 C -0.521(3) 0.414(3) 0.6191(12) 0.025(5) Uani 1 1 d . . . . .
C15 C -0.687(3) 0.290(3) 0.5818(15) 0.031(5) Uani 1 1 d . . . . .
C16 C -0.824(3) 0.262(3) 0.6227(15) 0.029(5) Uani 1 1 d . U . . .
C17 C -0.813(3) 0.364(3) 0.6968(13) 0.022(5) Uani 1 1 d . . . . .
C18 C -0.643(3) 0.485(3) 0.7312(12) 0.021(5) Uani 1 1 d . . . . .
N1A N -0.369(2) -0.038(3) 0.1238(11) 0.039(5) Uani 1 1 d D U . . .
B1A B -0.206(2) 0.059(4) 0.2055(13) 0.026(7) Uani 0.224(9) 1 d D . P A 2
H1AB H -0.117238 -0.003748 0.224538 0.031 Uiso 0.224(9) 1 calc R U P A 2
S1A S 0.0423(19) 0.307(3) 0.1363(11) 0.0280(16) Uani 0.224(9) 1 d D . P A 2
O1A O 0.108(9) 0.162(7) 0.117(5) 0.038(5) Uani 0.224(9) 1 d D U P A 2
O2A O 0.020(6) 0.436(5) 0.084(3) 0.032(4) Uani 0.224(9) 1 d D . P A 2
N2A N -0.131(5) 0.236(5) 0.178(3) 0.027(5) Uani 0.224(9) 1 d D . P A 2
H2AB H -0.189318 0.310661 0.185171 0.032 Uiso 0.224(9) 1 calc R U P A 2
B1A' B -0.231(2) 0.127(3) 0.1916(12) 0.026(7) Uani 0.776(9) 1 d D . P A 1
H1AC H -0.233091 0.242562 0.172080 0.031 Uiso 0.776(9) 1 calc R U P A 1
S1A' S 0.1017(10) 0.2045(12) 0.1509(5) 0.0280(16) Uani 0.776(9) 1 d D . P A 1
O1A' O 0.028(2) 0.280(3) 0.0783(12) 0.038(5) Uani 0.776(9) 1 d D U P A 1
N2A' N -0.0482(17) 0.109(2) 0.2023(10) 0.027(5) Uani 0.776(9) 1 d D . P A 1
H2AC H -0.020220 0.040547 0.239676 0.032 Uiso 0.776(9) 1 calc R U P A 1
O2A' O 0.2105(19) 0.100(2) 0.1411(10) 0.032(4) Uani 0.776(9) 1 d D . P A 1
Br1A Br -0.0807(7) 0.3392(10) 0.3982(4) 0.0419(7) Uani 1 1 d . . . . .
O3A O 0.2250(19) 0.388(2) 0.2123(10) 0.044(4) Uani 1 1 d D . . . .
F1A F 0.3979(16) 0.5549(19) 0.4446(8) 0.036(3) Uani 1 1 d . . . . .
F2A F 0.7075(19) 0.817(2) 0.5041(8) 0.042(4) Uani 1 1 d . . . . .
F3A F 0.964(2) 0.899(2) 0.4066(11) 0.059(5) Uani 1 1 d . . . . .
F4A F 0.908(2) 0.722(3) 0.2540(11) 0.066(5) Uani 1 1 d . . . . .
F5A F 0.597(2) 0.461(2) 0.1955(9) 0.048(4) Uani 1 1 d . . . . .
C1A C -0.351(4) -0.080(4) 0.0453(16) 0.056(8) Uani 1 1 d . U . . .
H1AA H -0.251352 -0.010497 0.023975 0.067 Uiso 1 1 calc R U . . .
C2A C -0.480(4) -0.225(4) -0.0046(19) 0.059(9) Uani 1 1 d . . . . .
H2AA H -0.459621 -0.265909 -0.056846 0.071 Uiso 1 1 calc R U . . .
C3A C -0.637(3) -0.308(4) 0.0225(16) 0.042(7) Uani 1 1 d . . . . .
H3AA H -0.731237 -0.399362 -0.013523 0.050 Uiso 1 1 calc R U . . .
C4A C -0.654(3) -0.258(4) 0.1031(14) 0.038(6) Uani 1 1 d . . . . .
H4AA H -0.761850 -0.313857 0.121901 0.045 Uiso 1 1 calc R U . . .
C5A C -0.515(3) -0.125(4) 0.1570(14) 0.037(7) Uani 1 1 d . . . . .
C6A C -0.501(3) -0.054(3) 0.2416(14) 0.031(6) Uani 1 1 d . . . . .
C7A C -0.332(3) 0.083(3) 0.2710(12) 0.037(6) Uani 1 1 d D . . . .
C8A C -0.304(4) 0.154(4) 0.3533(14) 0.039(7) Uani 1 1 d . . . . .
C9A C -0.427(3) 0.109(4) 0.4022(15) 0.039(6) Uani 1 1 d . . . . .
H9AA H -0.402498 0.169986 0.457120 0.046 Uiso 1 1 calc R U . . .
C10A C -0.585(3) -0.022(3) 0.3743(12) 0.036(5) Uani 1 1 d . . . . .
H10B H -0.667376 -0.056166 0.410889 0.043 Uiso 1 1 calc R U . . .
C11A C -0.628(3) -0.107(3) 0.2918(13) 0.026(5) Uani 1 1 d . . . . .
H11B H -0.739948 -0.197316 0.271089 0.031 Uiso 1 1 calc R U . . .
C12A C 0.320(3) 0.347(3) 0.2879(15) 0.038(6) Uani 1 1 d . . . . .
H12C H 0.348962 0.238612 0.276730 0.046 Uiso 1 1 calc R U . . .
H12D H 0.243893 0.329179 0.331207 0.046 Uiso 1 1 calc R U . . .
C13A C 0.489(3) 0.498(3) 0.3189(15) 0.032(5) Uani 1 1 d . . . . .
C14A C 0.523(3) 0.593(3) 0.3962(15) 0.037(6) Uani 1 1 d . . . . .
C15A C 0.682(3) 0.727(4) 0.4253(14) 0.034(6) Uani 1 1 d . . . . .
C16A C 0.814(3) 0.769(3) 0.3801(15) 0.031(6) Uani 1 1 d . . . . .
C17A C 0.780(3) 0.678(3) 0.3013(16) 0.035(6) Uani 1 1 d . . . . .
C18A C 0.627(3) 0.546(4) 0.2716(15) 0.032(6) Uani 1 1 d . U . . .


_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
Br1 C8 1.91(2) . ?
F1 C14 1.33(2) . ?
F2 C15 1.34(3) . ?
F3 C16 1.37(3) . ?
F4 C17 1.33(2) . ?
F5 C18 1.38(2) . ?
S1 O2 1.419(13) . ?
S1 O1 1.429(16) . ?
S1 O3 1.596(14) . ?
S1 N2 1.601(10) . ?
O3 C12 1.46(2) . ?
N1 C1 1.32(2) . ?
N1 C5 1.39(3) . ?
N1 B1 1.644(15) . ?
N2 B1 1.488(16) . ?
N2 H2B 0.8800 . ?
B1 C7 1.627(16) . ?
B1 H10C 1.0000 . ?
C1 C2 1.38(3) . ?
C1 H1B 0.9500 . ?
C2 C3 1.35(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.36(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.33(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.46(3) . ?
C6 C11 1.39(3) . ?
C6 C7 1.41(3) . ?
C7 C8 1.35(3) . ?
C8 C9 1.39(3) . ?
C9 C10 1.44(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.36(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.54(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.36(3) . ?
C13 C14 1.37(3) . ?
C14 C15 1.40(3) . ?
C15 C16 1.34(3) . ?
C16 C17 1.39(3) . ?
C17 C18 1.40(3) . ?
N1A C1A 1.34(3) . ?
N1A C5A 1.37(3) . ?
N1A B1A' 1.643(15) . ?
N1A B1A 1.644(15) . ?
B1A N2A 1.488(16) . ?
B1A C7A 1.627(16) . ?
B1A H1AB 1.0000 . ?
S1A O2A 1.402(18) . ?
S1A O1A 1.459(18) . ?
S1A N2A 1.601(10) . ?
S1A O3A 1.654(15) . ?
N2A H2AB 0.8800 . ?
B1A' N2A' 1.488(16) . ?
B1A' C7A 1.627(16) . ?
B1A' H1AC 1.0000 . ?
S1A' O2A' 1.402(18) . ?
S1A' O1A' 1.459(18) . ?
S1A' N2A' 1.601(10) . ?
S1A' O3A 1.654(15) . ?
N2A' H2AC 0.8800 . ?
Br1A C8A 1.93(3) . ?
O3A C12A 1.42(2) . ?
F1A C14A 1.34(3) . ?
F2A C15A 1.38(3) . ?
F3A C16A 1.31(3) . ?
F4A C17A 1.35(3) . ?
F5A C18A 1.32(3) . ?
C1A C2A 1.39(4) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.38(4) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.39(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.40(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.43(3) . ?
C6A C11A 1.39(3) . ?
C6A C7A 1.44(3) . ?
C7A C8A 1.37(3) . ?
C8A C9A 1.34(3) . ?
C9A C10A 1.35(3) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.40(3) . ?
C10A H10B 0.9500 . ?
C11A H11B 0.9500 . ?
C12A C13A 1.49(3) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.37(3) . ?
C13A C18A 1.42(3) . ?
C14A C15A 1.37(3) . ?
C15A C16A 1.35(3) . ?
C16A C17A 1.38(3) . ?
C17A C18A 1.34(3) . ?

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
O2 S1 O1 118.5(10) . . ?
O2 S1 O3 102.7(8) . . ?
O1 S1 O3 109.5(8) . . ?
O2 S1 N2 110.5(8) . . ?
O1 S1 N2 108.7(9) . . ?
O3 S1 N2 106.2(8) . . ?
C12 O3 S1 115.3(12) . . ?
C1 N1 C5 118.4(16) . . ?
C1 N1 B1 128.5(16) . . ?
C5 N1 B1 113.1(15) . . ?
B1 N2 S1 128.1(12) . . ?
B1 N2 H2B 116.0 . . ?
S1 N2 H2B 116.0 . . ?
N2 B1 C7 115.4(14) . . ?
N2 B1 N1 111.5(13) . . ?
C7 B1 N1 96.8(14) . . ?
N2 B1 H10C 110.8 . . ?
C7 B1 H10C 110.8 . . ?
N1 B1 H10C 110.8 . . ?
N1 C1 C2 123(2) . . ?
N1 C1 H1B 118.5 . . ?
C2 C1 H1B 118.5 . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2A 121.4 . . ?
C1 C2 H2A 121.4 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 N1 120(2) . . ?
C4 C5 C6 133(2) . . ?
N1 C5 C6 107.3(18) . . ?
C11 C6 C7 122(2) . . ?
C11 C6 C5 124(2) . . ?
C7 C6 C5 113.7(18) . . ?
C8 C7 C6 117.8(17) . . ?
C8 C7 B1 133.2(18) . . ?
C6 C7 B1 109.0(16) . . ?
C7 C8 C9 123(2) . . ?
C7 C8 Br1 121.2(15) . . ?
C9 C8 Br1 115.4(16) . . ?
C8 C9 C10 117(2) . . ?
C8 C9 H9A 121.4 . . ?
C10 C9 H9A 121.4 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C6 119(2) . . ?
C10 C11 H11A 120.6 . . ?
C6 C11 H11A 120.6 . . ?
O3 C12 C13 104.4(16) . . ?
O3 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
O3 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C18 C13 C14 117(2) . . ?
C18 C13 C12 122(2) . . ?
C14 C13 C12 121(2) . . ?
F1 C14 C13 122(2) . . ?
F1 C14 C15 116.7(18) . . ?
C13 C14 C15 122(2) . . ?
F2 C15 C16 120(2) . . ?
F2 C15 C14 121(2) . . ?
C16 C15 C14 119(2) . . ?
C15 C16 F3 120(2) . . ?
C15 C16 C17 123(2) . . ?
F3 C16 C17 117(2) . . ?
F4 C17 C16 124(2) . . ?
F4 C17 C18 120(2) . . ?
C16 C17 C18 115.5(19) . . ?
C13 C18 F5 120(2) . . ?
C13 C18 C17 124(2) . . ?
F5 C18 C17 116.3(18) . . ?
C1A N1A C5A 124(2) . . ?
C1A N1A B1A' 126(2) . . ?
C5A N1A B1A' 110.1(18) . . ?
C1A N1A B1A 127(2) . . ?
C5A N1A B1A 105.8(18) . . ?
N2A B1A C7A 105.7(19) . . ?
N2A B1A N1A 101(3) . . ?
C7A B1A N1A 97.5(15) . . ?
N2A B1A H1AB 116.5 . . ?
C7A B1A H1AB 116.5 . . ?
N1A B1A H1AB 116.5 . . ?
O2A S1A O1A 127(4) . . ?
O2A S1A N2A 109.6(10) . . ?
O1A S1A N2A 109(4) . . ?
O2A S1A O3A 111(3) . . ?
O1A S1A O3A 88(3) . . ?
N2A S1A O3A 109(2) . . ?
B1A N2A S1A 128(3) . . ?
B1A N2A H2AB 116.0 . . ?
S1A N2A H2AB 116.0 . . ?
N2A' B1A' C7A 116.1(16) . . ?
N2A' B1A' N1A 107.1(15) . . ?
C7A B1A' N1A 97.5(15) . . ?
N2A' B1A' H1AC 111.7 . . ?
C7A B1A' H1AC 111.7 . . ?
N1A B1A' H1AC 111.7 . . ?
O2A' S1A' O1A' 120.0(12) . . ?
O2A' S1A' N2A' 109.6(10) . . ?
O1A' S1A' N2A' 112.7(10) . . ?
O2A' S1A' O3A 109.2(9) . . ?
O1A' S1A' O3A 99.2(10) . . ?
N2A' S1A' O3A 104.5(9) . . ?
B1A' N2A' S1A' 124.8(13) . . ?
B1A' N2A' H2AC 117.6 . . ?
S1A' N2A' H2AC 117.6 . . ?
C12A O3A S1A 142.6(17) . . ?
C12A O3A S1A' 110.1(13) . . ?
N1A C1A C2A 119(3) . . ?
N1A C1A H1AA 120.4 . . ?
C2A C1A H1AA 120.4 . . ?
C3A C2A C1A 120(3) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
C2A C3A C4A 119(2) . . ?
C2A C3A H3AA 120.5 . . ?
C4A C3A H3AA 120.5 . . ?
C3A C4A C5A 121(2) . . ?
C3A C4A H4AA 119.5 . . ?
C5A C4A H4AA 119.5 . . ?
N1A C5A C4A 117(2) . . ?
N1A C5A C6A 112(2) . . ?
C4A C5A C6A 131(2) . . ?
C11A C6A C5A 127(2) . . ?
C11A C6A C7A 123(2) . . ?
C5A C6A C7A 110.6(19) . . ?
C8A C7A C6A 114(2) . . ?
C8A C7A B1A' 137(2) . . ?
C6A C7A B1A' 108.5(16) . . ?
C8A C7A B1A 137(2) . . ?
C6A C7A B1A 105.1(18) . . ?
C9A C8A C7A 124(3) . . ?
C9A C8A Br1A 118(2) . . ?
C7A C8A Br1A 117.4(19) . . ?
C8A C9A C10A 121(2) . . ?
C8A C9A H9AA 119.6 . . ?
C10A C9A H9AA 119.6 . . ?
C9A C10A C11A 121(2) . . ?
C9A C10A H10B 119.7 . . ?
C11A C10A H10B 119.7 . . ?
C6A C11A C10A 117(2) . . ?
C6A C11A H11B 121.4 . . ?
C10A C11A H11B 121.4 . . ?
O3A C12A C13A 108.0(19) . . ?
O3A C12A H12C 110.1 . . ?
C13A C12A H12C 110.1 . . ?
O3A C12A H12D 110.1 . . ?
C13A C12A H12D 110.1 . . ?
H12C C12A H12D 108.4 . . ?
C14A C13A C18A 116(2) . . ?
C14A C13A C12A 122(2) . . ?
C18A C13A C12A 122(2) . . ?
F1A C14A C13A 120(2) . . ?
F1A C14A C15A 119(2) . . ?
C13A C14A C15A 121(2) . . ?
C16A C15A C14A 122(2) . . ?
C16A C15A F2A 120(2) . . ?
C14A C15A F2A 118(2) . . ?
F3A C16A C15A 122(2) . . ?
F3A C16A C17A 120(2) . . ?
C15A C16A C17A 118(2) . . ?
C18A C17A F4A 120(2) . . ?
C18A C17A C16A 122(2) . . ?
F4A C17A C16A 119(2) . . ?
F5A C18A C17A 121(2) . . ?
F5A C18A C13A 118(2) . . ?
C17A C18A C13A 121(2) . . ?

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2347447'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-01-12 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 B N4 O4 S2'
_chemical_formula_sum            'C19 H25 B N4 O4 S2'
_chemical_formula_weight         448.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6010(13)
_cell_length_b                   8.9989(11)
_cell_length_c                   15.8836(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.422(3)
_cell_angle_gamma                90
_cell_volume                     2127.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1781
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   0.792
_exptl_transmission_factor_max   0.967
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'Photon III detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20668
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4176
_reflns_number_gt                2835
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?
_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)+(0.0361P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4176
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.47328(4) 0.67338(9) 0.22481(4) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.84956(12) 0.3707(3) 0.33365(12) 0.0233(5) Uani 1 1 d . . . . .
N1 N 0.49695(15) 0.2160(3) 0.15275(14) 0.0201(6) Uani 1 1 d . . . . .
C1 C 0.55244(17) 0.3288(4) 0.15201(17) 0.0187(7) Uani 1 1 d . . . . .
B1 B 0.5929(2) 0.4478(4) 0.2309(2) 0.0183(7) Uani 1 1 d . . . . .
H1 H 0.5701(18) 0.418(3) 0.2886(18) 0.022 Uiso 1 1 d . U . . .
S2 S 0.75673(4) 0.35035(9) 0.33053(4) 0.01957(19) Uani 1 1 d . . . . .
O2 O 0.72221(13) 0.2007(2) 0.32012(13) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.56409(14) 0.3267(3) 0.07145(14) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.51508(18) 0.2119(4) 0.02136(18) 0.0225(7) Uani 1 1 d . . . . .
H2 H 0.512042 0.186838 -0.037562 0.027 Uiso 1 1 calc R U . . .
O3 O 0.40917(12) 0.5590(3) 0.22490(13) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.55435(15) 0.6027(3) 0.19782(15) 0.0190(6) Uani 1 1 d . . . . .
H3 H 0.587(2) 0.671(4) 0.184(2) 0.046(12) Uiso 1 1 d . . . . .
C3 C 0.47256(19) 0.1428(4) 0.07275(18) 0.0237(7) Uani 1 1 d . . . . .
H3A H 0.433377 0.059846 0.056940 0.028 Uiso 1 1 calc R U . . .
O4 O 0.44278(12) 0.8020(2) 0.16989(12) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.69699(16) 0.4520(3) 0.25486(15) 0.0191(6) Uani 1 1 d . . . . .
H4 H 0.723(2) 0.509(5) 0.235(2) 0.043(12) Uiso 1 1 d . . . . .
C4 C 0.61974(19) 0.4313(4) 0.04029(18) 0.0254(7) Uani 1 1 d . . . . .
H4A H 0.608565 0.418504 -0.023367 0.038 Uiso 1 1 calc R U . . .
H4B H 0.683279 0.412162 0.070964 0.038 Uiso 1 1 calc R U . . .
H4C H 0.604634 0.533148 0.052413 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4634(2) 0.1762(4) 0.22645(19) 0.0275(8) Uani 1 1 d . . . . .
H5A H 0.434316 0.078590 0.215425 0.041 Uiso 1 1 calc R U . . .
H5B H 0.419684 0.250784 0.232237 0.041 Uiso 1 1 calc R U . . .
H5C H 0.513578 0.172677 0.281069 0.041 Uiso 1 1 calc R U . . .
C6 C 0.51679(17) 0.7413(4) 0.33408(17) 0.0194(7) Uani 1 1 d . . . . .
C7 C 0.49231(19) 0.6808(4) 0.40356(18) 0.0248(7) Uani 1 1 d . . . . .
H7 H 0.452294 0.598643 0.394139 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5269(2) 0.7415(4) 0.48727(19) 0.0285(8) Uani 1 1 d . . . . .
H8 H 0.510386 0.699788 0.535099 0.034 Uiso 1 1 calc R U . . .
C9 C 0.58487(19) 0.8612(4) 0.50249(18) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.60917(19) 0.9194(4) 0.43143(18) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.649752 1.000725 0.440863 0.030 Uiso 1 1 calc R U . . .
C11 C 0.57529(18) 0.8608(4) 0.34769(18) 0.0223(7) Uani 1 1 d . . . . .
H11 H 0.591964 0.902034 0.299811 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6228(2) 0.9290(4) 0.59277(19) 0.0356(9) Uani 1 1 d . . . . .
H12A H 0.687192 0.947145 0.604280 0.053 Uiso 1 1 calc R U . . .
H12B H 0.613598 0.860682 0.637364 0.053 Uiso 1 1 calc R U . . .
H12C H 0.592156 1.023180 0.595396 0.053 Uiso 1 1 calc R U . . .
C13 C 0.74693(17) 0.4149(4) 0.43241(17) 0.0193(7) Uani 1 1 d . . . . .
C14 C 0.73657(19) 0.3150(4) 0.49475(19) 0.0267(8) Uani 1 1 d . . . . .
H14 H 0.730499 0.211867 0.481667 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7351(2) 0.3668(4) 0.57669(19) 0.0306(8) Uani 1 1 d . . . . .
H15 H 0.726859 0.298121 0.619026 0.037 Uiso 1 1 calc R U . . .
C16 C 0.74541(17) 0.5156(4) 0.59795(18) 0.0242(8) Uani 1 1 d . . . . .
C17 C 0.75600(17) 0.6143(4) 0.53442(17) 0.0225(7) Uani 1 1 d . . . . .
H17 H 0.762884 0.717336 0.547717 0.027 Uiso 1 1 calc R U . . .
C18 C 0.75666(17) 0.5643(4) 0.45147(17) 0.0199(7) Uani 1 1 d . . . . .
H18 H 0.763772 0.632798 0.408523 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7451(2) 0.5705(4) 0.68716(19) 0.0348(9) Uani 1 1 d . . . . .
H19A H 0.746704 0.485561 0.726186 0.052 Uiso 1 1 calc R U . . .
H19B H 0.690490 0.628615 0.681241 0.052 Uiso 1 1 calc R U . . .
H19C H 0.797963 0.633256 0.712243 0.052 Uiso 1 1 calc R U . . .


_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 O3 1.435(2) . ?
S1 O4 1.442(2) . ?
S1 N3 1.585(2) . ?
S1 C6 1.772(3) . ?
O1 S2 1.446(2) . ?
N1 C1 1.337(4) . ?
N1 C3 1.379(4) . ?
N1 C5 1.463(4) . ?
C1 N2 1.345(3) . ?
C1 B1 1.625(4) . ?
B1 N3 1.546(4) . ?
B1 N4 1.554(4) . ?
B1 H1 1.11(3) . ?
S2 O2 1.442(2) . ?
S2 N4 1.574(2) . ?
S2 C13 1.768(3) . ?
N2 C2 1.386(4) . ?
N2 C4 1.463(4) . ?
C2 C3 1.348(4) . ?
C2 H2 0.9500 . ?
N3 H3 0.87(4) . ?
C3 H3A 0.9500 . ?
N4 H4 0.77(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.383(4) . ?
C6 C11 1.385(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 C12 1.507(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.377(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 C19 1.502(4) . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 118.19(12) . . ?
O3 S1 N3 108.98(14) . . ?
O4 S1 N3 107.70(13) . . ?
O3 S1 C6 107.99(13) . . ?
O4 S1 C6 106.01(14) . . ?
N3 S1 C6 107.50(12) . . ?
C1 N1 C3 110.8(2) . . ?
C1 N1 C5 125.5(2) . . ?
C3 N1 C5 123.7(3) . . ?
N1 C1 N2 105.6(2) . . ?
N1 C1 B1 126.6(3) . . ?
N2 C1 B1 127.7(3) . . ?
N3 B1 N4 109.5(3) . . ?
N3 B1 C1 108.1(2) . . ?
N4 B1 C1 109.9(2) . . ?
N3 B1 H1 108.2(16) . . ?
N4 B1 H1 111.9(14) . . ?
C1 B1 H1 109.3(15) . . ?
O2 S2 O1 117.27(13) . . ?
O2 S2 N4 109.86(13) . . ?
O1 S2 N4 108.10(13) . . ?
O2 S2 C13 106.27(14) . . ?
O1 S2 C13 106.69(12) . . ?
N4 S2 C13 108.31(14) . . ?
C1 N2 C2 110.4(3) . . ?
C1 N2 C4 125.1(2) . . ?
C2 N2 C4 124.5(2) . . ?
C3 C2 N2 106.4(3) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
B1 N3 S1 122.0(2) . . ?
B1 N3 H3 122(2) . . ?
S1 N3 H3 111(2) . . ?
C2 C3 N1 106.7(3) . . ?
C2 C3 H3A 126.6 . . ?
N1 C3 H3A 126.6 . . ?
B1 N4 S2 120.6(2) . . ?
B1 N4 H4 123(3) . . ?
S2 N4 H4 116(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.5(3) . . ?
C7 C6 S1 122.0(2) . . ?
C11 C6 S1 117.5(2) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 C12 122.2(3) . . ?
C10 C9 C12 119.6(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
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 . . ?
C18 C13 C14 120.4(3) . . ?
C18 C13 S2 119.2(2) . . ?
C14 C13 S2 120.2(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C19 121.2(3) . . ?
C17 C16 C19 120.6(3) . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 -0.6(3) . . . . ?
C5 N1 C1 N2 -178.7(3) . . . . ?
C3 N1 C1 B1 176.7(3) . . . . ?
C5 N1 C1 B1 -1.4(4) . . . . ?
N1 C1 B1 N3 -114.5(3) . . . . ?
N2 C1 B1 N3 62.2(4) . . . . ?
N1 C1 B1 N4 126.2(3) . . . . ?
N2 C1 B1 N4 -57.1(4) . . . . ?
N1 C1 N2 C2 0.3(3) . . . . ?
B1 C1 N2 C2 -177.0(3) . . . . ?
N1 C1 N2 C4 179.7(2) . . . . ?
B1 C1 N2 C4 2.4(5) . . . . ?
C1 N2 C2 C3 0.1(3) . . . . ?
C4 N2 C2 C3 -179.3(3) . . . . ?
N4 B1 N3 S1 -139.5(2) . . . . ?
C1 B1 N3 S1 100.8(2) . . . . ?
O3 S1 N3 B1 -39.5(2) . . . . ?
O4 S1 N3 B1 -168.8(2) . . . . ?
C6 S1 N3 B1 77.3(2) . . . . ?
N2 C2 C3 N1 -0.4(3) . . . . ?
C1 N1 C3 C2 0.6(3) . . . . ?
C5 N1 C3 C2 178.8(3) . . . . ?
N3 B1 N4 S2 148.9(2) . . . . ?
C1 B1 N4 S2 -92.6(3) . . . . ?
O2 S2 N4 B1 47.1(3) . . . . ?
O1 S2 N4 B1 176.2(2) . . . . ?
C13 S2 N4 B1 -68.6(3) . . . . ?
O3 S1 C6 C7 3.2(3) . . . . ?
O4 S1 C6 C7 130.8(3) . . . . ?
N3 S1 C6 C7 -114.2(3) . . . . ?
O3 S1 C6 C11 -175.3(2) . . . . ?
O4 S1 C6 C11 -47.7(3) . . . . ?
N3 S1 C6 C11 67.3(3) . . . . ?
C11 C6 C7 C8 0.2(5) . . . . ?
S1 C6 C7 C8 -178.3(2) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C7 C8 C9 C12 179.7(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C12 C9 C10 C11 -179.5(3) . . . . ?
C9 C10 C11 C6 -0.6(5) . . . . ?
C7 C6 C11 C10 0.0(4) . . . . ?
S1 C6 C11 C10 178.5(2) . . . . ?
O2 S2 C13 C18 -166.3(2) . . . . ?
O1 S2 C13 C18 67.9(2) . . . . ?
N4 S2 C13 C18 -48.3(2) . . . . ?
O2 S2 C13 C14 18.7(3) . . . . ?
O1 S2 C13 C14 -107.1(2) . . . . ?
N4 S2 C13 C14 136.7(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
S2 C13 C14 C15 175.6(2) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C14 C15 C16 C19 -179.1(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C19 C16 C17 C18 179.8(3) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
S2 C13 C18 C17 -175.0(2) . . . . ?
C16 C17 C18 C13 -0.2(4) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2347448'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2025-01-12 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18.86 H18.72 B Cl1.72 N2 O2 S'
_chemical_formula_weight         409.09

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;



# start Validation Reply Form
_vrf_PLAT110_1_a                 
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: According to the analysis of reflection intensities
we can conclude that the number of violations as well as their 
intensities clearly indicate that cell dimensions are correct.
It should be noted that such symmetry is aproximately can be proposed for 
four  indepenet molecules but it is distorted for  solvate molecules 
But this molecules are disordered and such atoms are excluded from Analysis                  
    

;
_vrf_PLAT112_1_a                 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         C        100 %Fit  
RESPONSE:   According to the analysis of reflection intensities
we can conclude that the number of violations as well as the 
intensities of corresponding reflections clearly indicate that cell dimensions 
are correct. Furthermore, the analysis of reciprocal space clearly shown the absence of 
twining that can cause the systematic errors of intensities.
It should be noted that such symmetry is aproximately can be proposed for 
four  indepenet molecules but it is distorted for  solvate molecules 
But this molecules are disordered and such atoms are excluded from Analysis                  

;
_vrf_PLAT113_1_a                 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check 
RESPONSE: It should be noted that such symmetry is aproximately can be proposed for 
four  indepenet molecules but it is distorted for  solvate molecules 
But this molecules are disordered and such atoms are excluded from Analysis                  
;
# end Validation Reply Form

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0095(9)
_cell_length_b                   15.3676(9)
_cell_length_c                   17.4816(10)
_cell_angle_alpha                78.015(2)
_cell_angle_beta                 77.183(2)
_cell_angle_gamma                81.734(2)
_cell_volume                     3825.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3815
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1696.1
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'Photon III detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49298
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         28.000
_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             18367
_reflns_number_gt                10144
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?

_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)+(0.0957P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18367
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.992
_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 0.55295(4) 0.81020(4) 0.18132(3) 0.01367(15) Uani 1 1 d . . . . .
C7 C 0.34907(16) 0.97532(17) 0.28434(14) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.50135(14) 0.90250(14) 0.20267(12) 0.0141(4) Uani 1 1 d . . . . .
H1N H 0.523(2) 0.925(2) 0.2326(18) 0.031(9) Uiso 1 1 d . . . . .
O1 O 0.64974(11) 0.81111(12) 0.17996(10) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.52905(12) 0.79490(12) 0.11040(10) 0.0185(4) Uani 1 1 d . . . . .
B1 B 0.39689(19) 0.91949(19) 0.21632(16) 0.0144(6) Uani 1 1 d . . . . .
H1B H 0.3613(18) 0.8560(18) 0.2204(15) 0.017 Uiso 1 1 d . U . . .
C1 C 0.34984(18) 0.96191(19) 0.36545(15) 0.0219(6) Uani 1 1 d . . . . .
H1A H 0.386570 0.912099 0.388587 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2979(2) 1.0201(2) 0.41285(16) 0.0272(6) Uani 1 1 d . . . . .
H2A H 0.299382 1.010068 0.468050 0.033 Uiso 1 1 calc R U . . .
C3 C 0.24330(19) 1.0934(2) 0.38004(16) 0.0263(6) Uani 1 1 d . . . . .
H3A H 0.206738 1.132164 0.413303 0.032 Uiso 1 1 calc R U . . .
C4 C 0.24199(17) 1.11010(18) 0.29934(16) 0.0204(6) Uani 1 1 d . . . . .
H4A H 0.205719 1.160429 0.276377 0.024 Uiso 1 1 calc R U . . .
C5 C 0.29533(16) 1.05103(17) 0.25292(15) 0.0170(5) Uani 1 1 d . . . . .
C6 C 0.30663(17) 1.05783(17) 0.16617(15) 0.0168(5) Uani 1 1 d . . . . .
N1 N 0.36424(14) 0.98808(14) 0.14260(12) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.38771(17) 0.98106(18) 0.06524(15) 0.0190(5) Uani 1 1 d . . . . .
H8A H 0.428311 0.931536 0.049791 0.023 Uiso 1 1 calc R U . . .
C9 C 0.35361(18) 1.04483(18) 0.00793(15) 0.0215(6) Uani 1 1 d . . . . .
H9A H 0.371175 1.040106 -0.046828 0.026 Uiso 1 1 calc R U . . .
C10 C 0.29320(19) 1.11604(19) 0.03159(16) 0.0237(6) Uani 1 1 d . . . . .
H10A H 0.268337 1.159960 -0.007114 0.028 Uiso 1 1 calc R U . . .
C11 C 0.26896(18) 1.12336(18) 0.11151(16) 0.0218(6) Uani 1 1 d . . . . .
H11A H 0.227732 1.171867 0.128313 0.026 Uiso 1 1 calc R U . . .
C12 C 0.51144(17) 0.72475(17) 0.25997(15) 0.0166(5) Uani 1 1 d . . . . .
C13 C 0.4835(2) 0.64989(18) 0.24276(17) 0.0272(7) Uani 1 1 d . . . . .
H13A H 0.487327 0.643853 0.189101 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4499(2) 0.5841(2) 0.30569(19) 0.0325(7) Uani 1 1 d . . . . .
H14A H 0.429998 0.533081 0.294292 0.039 Uiso 1 1 calc R U . . .
C15 C 0.44442(18) 0.59026(19) 0.38434(17) 0.0249(6) Uani 1 1 d . . . . .
C16 C 0.47284(18) 0.66590(18) 0.39997(16) 0.0223(6) Uani 1 1 d . . . . .
H16A H 0.469116 0.671829 0.453640 0.027 Uiso 1 1 calc R U . . .
C17 C 0.50651(18) 0.73272(18) 0.33834(15) 0.0198(6) Uani 1 1 d . . . . .
H17A H 0.526172 0.783854 0.349770 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4054(2) 0.5180(2) 0.45040(18) 0.0321(7) Uani 1 1 d . . . . .
H18D H 0.350025 0.501110 0.438642 0.048 Uiso 1 1 calc R U . . .
H18E H 0.389687 0.540180 0.500900 0.048 Uiso 1 1 calc R U . . .
H18F H 0.451033 0.465719 0.454678 0.048 Uiso 1 1 calc R U . . .
S3 S 0.69891(4) -0.05776(4) 0.31774(3) 0.01360(15) Uani 1 1 d . . . . .
S4 S 0.19323(4) 0.44020(4) 0.32091(3) 0.01337(15) Uani 1 1 d . . . . .
O2B O 0.72358(12) -0.03915(12) 0.38711(10) 0.0188(4) Uani 1 1 d . . . . .
S2 S 1.05588(4) 0.31047(4) 0.17961(3) 0.01357(16) Uani 1 1 d . . . . .
O1A O 1.15245(11) 0.31524(12) 0.17639(10) 0.0162(4) Uani 1 1 d . . . . .
O2A O 1.03140(12) 0.29286(12) 0.10980(10) 0.0191(4) Uani 1 1 d . . . . .
C7A C 0.84750(16) 0.47494(17) 0.27992(14) 0.0153(5) Uani 1 1 d . . . . .
N2A N 1.00113(14) 0.40197(14) 0.20088(12) 0.0139(4) Uani 1 1 d . . . . .
H2NA H 1.0319(19) 0.4243(19) 0.2305(16) 0.019(7) Uiso 1 1 d . . . . .
B1A B 0.89635(19) 0.41703(19) 0.21375(16) 0.0144(6) Uani 1 1 d . . . . .
H1BA H 0.8639(18) 0.3514(18) 0.2226(15) 0.017 Uiso 1 1 d . U . . .
C1A C 0.85058(17) 0.46724(18) 0.35984(15) 0.0199(6) Uani 1 1 d . . . . .
H1AA H 0.889233 0.419896 0.383894 0.024 Uiso 1 1 calc R U . . .
C2A C 0.79813(18) 0.52757(19) 0.40519(16) 0.0241(6) Uani 1 1 d . . . . .
H2AA H 0.802037 0.521877 0.459534 0.029 Uiso 1 1 calc R U . . .
C3A C 0.73980(18) 0.59640(19) 0.37135(16) 0.0241(6) Uani 1 1 d . . . . .
H3AA H 0.702487 0.636157 0.403251 0.029 Uiso 1 1 calc R U . . .
C4A C 0.73583(18) 0.60727(18) 0.29135(16) 0.0209(6) Uani 1 1 d . . . . .
H4AA H 0.697098 0.654756 0.267572 0.025 Uiso 1 1 calc R U . . .
C5A C 0.79009(16) 0.54678(17) 0.24694(14) 0.0149(5) Uani 1 1 d . . . . .
C6A C 0.80004(16) 0.54951(17) 0.16103(15) 0.0164(5) Uani 1 1 d . . . . .
N1A N 0.86210(13) 0.48221(14) 0.13834(12) 0.0147(4) Uani 1 1 d . . . . .
C8A C 0.88573(17) 0.47324(18) 0.06197(15) 0.0187(5) Uani 1 1 d . . . . .
H8AA H 0.929195 0.425181 0.047334 0.022 Uiso 1 1 calc R U . . .
C9A C 0.84808(19) 0.53262(19) 0.00382(16) 0.0235(6) Uani 1 1 d . . . . .
H9AA H 0.866465 0.526763 -0.050635 0.028 Uiso 1 1 calc R U . . .
C10A C 0.78280(19) 0.60108(19) 0.02654(16) 0.0247(6) Uani 1 1 d . . . . .
H10B H 0.755088 0.641704 -0.012478 0.030 Uiso 1 1 calc R U . . .
C11A C 0.75798(18) 0.61037(18) 0.10567(15) 0.0214(6) Uani 1 1 d . . . . .
H11B H 0.713448 0.657013 0.121797 0.026 Uiso 1 1 calc R U . . .
C12A C 1.01895(17) 0.22313(17) 0.25860(15) 0.0167(5) Uani 1 1 d . . . . .
C13A C 0.99508(19) 0.23688(19) 0.33639(16) 0.0238(6) Uani 1 1 d . . . . .
H13B H 1.000019 0.293320 0.348378 0.029 Uiso 1 1 calc R U . . .
C14A C 0.96380(19) 0.16779(19) 0.39703(17) 0.0262(6) Uani 1 1 d . . . . .
H14B H 0.946354 0.177840 0.450392 0.031 Uiso 1 1 calc R U . . .
C15A C 0.9576(2) 0.0846(2) 0.38121(17) 0.0284(7) Uani 1 1 d . . . . .
C16A C 0.9879(2) 0.0707(2) 0.30301(19) 0.0390(8) Uani 1 1 d . . . . .
H16B H 0.988102 0.012861 0.291510 0.047 Uiso 1 1 calc R U . . .
C17A C 1.0180(2) 0.13965(19) 0.24141(17) 0.0316(7) Uani 1 1 d . . . . .
H17B H 1.037578 0.129418 0.188203 0.038 Uiso 1 1 calc R U . . .
C18A C 0.9170(2) 0.0108(2) 0.44481(19) 0.0401(9) Uani 1 1 d . . . . .
H18G H 0.905759 0.028743 0.497014 0.060 Uiso 1 1 calc R U . . .
H18H H 0.960029 -0.043642 0.444928 0.060 Uiso 1 1 calc R U . . .
H18I H 0.858980 -0.000808 0.433879 0.060 Uiso 1 1 calc R U . . .
O1C O 0.21629(12) 0.45456(12) 0.39274(10) 0.0186(4) Uani 1 1 d . . . . .
O2C O 0.09671(11) 0.43571(12) 0.32278(10) 0.0165(4) Uani 1 1 d . . . . .
O1B O 0.60177(11) -0.05847(12) 0.31976(10) 0.0172(4) Uani 1 1 d . . . . .
N2C N 0.24886(14) 0.35048(14) 0.29623(12) 0.0145(4) Uani 1 1 d . . . . .
N1B N 0.88906(14) -0.23482(14) 0.35956(12) 0.0145(4) Uani 1 1 d . . . . .
N2B N 0.74980(14) -0.15226(14) 0.29988(12) 0.0144(4) Uani 1 1 d . . . . .
N1C N 0.38455(13) 0.26556(14) 0.35983(12) 0.0146(4) Uani 1 1 d . . . . .
C5B C 0.95582(16) -0.30103(16) 0.25041(14) 0.0147(5) Uani 1 1 d . . . . .
C5C C 0.45817(16) 0.20545(17) 0.24903(15) 0.0167(5) Uani 1 1 d . . . . .
C6C C 0.44498(16) 0.19766(17) 0.33550(15) 0.0170(5) Uani 1 1 d . . . . .
C8B C 0.86750(17) -0.22543(17) 0.43616(15) 0.0183(5) Uani 1 1 d . . . . .
H8BA H 0.826501 -0.175890 0.451060 0.022 Uiso 1 1 calc R U . . .
C12B C 0.74122(17) 0.02528(17) 0.23640(15) 0.0167(5) Uani 1 1 d . . . . .
C7C C 0.40486(16) 0.28122(17) 0.21651(14) 0.0164(5) Uani 1 1 d . . . A 1
C6B C 0.94764(16) -0.30405(17) 0.33588(15) 0.0154(5) Uani 1 1 d . . . B 1
C7B C 0.90021(16) -0.22698(17) 0.21837(14) 0.0148(5) Uani 1 1 d . . . C 1
C1B C 0.89389(17) -0.21758(18) 0.13914(15) 0.0188(5) Uani 1 1 d . . . . .
H1BD H 0.855307 -0.169190 0.116359 0.023 Uiso 1 1 calc R U . C 1
C8C C 0.35815(18) 0.27177(18) 0.43713(15) 0.0194(5) Uani 1 1 d . . . . .
H8C H 0.315247 0.319931 0.452406 0.023 Uiso 1 1 calc R U . . .
C13B C 0.74310(17) 0.01461(17) 0.15921(15) 0.0193(6) Uani 1 1 d . . . . .
H13D H 0.720666 -0.036306 0.150080 0.023 Uiso 1 1 calc R U . . .
C11C C 0.48300(18) 0.13294(18) 0.39080(16) 0.0234(6) Uani 1 1 d . . . . .
H11C H 0.526291 0.085681 0.374165 0.028 Uiso 1 1 calc R U . . .
C12C C 0.22984(16) 0.53055(17) 0.24457(14) 0.0157(5) Uani 1 1 d . . . . .
C11B C 0.98764(17) -0.36761(18) 0.39150(15) 0.0199(6) Uani 1 1 d . . . . .
H11D H 1.029229 -0.416206 0.375331 0.024 Uiso 1 1 calc R U . B 1
C4B C 1.00648(17) -0.36157(17) 0.20480(16) 0.0198(6) Uani 1 1 d . . . . .
H4BA H 1.044377 -0.410624 0.227552 0.024 Uiso 1 1 calc R U . . .
C9B C 0.90414(18) -0.28689(18) 0.49390(15) 0.0214(6) Uani 1 1 d . . . . .
H9BA H 0.887921 -0.280645 0.548335 0.026 Uiso 1 1 calc R U . . .
C14B C 0.77800(18) 0.07889(18) 0.09534(16) 0.0216(6) Uani 1 1 d . . . . .
H14D H 0.779117 0.071606 0.042474 0.026 Uiso 1 1 calc R U . . .
C4C C 0.51297(18) 0.14684(18) 0.20295(16) 0.0224(6) Uani 1 1 d . . . . .
H4C H 0.548630 0.096354 0.226413 0.027 Uiso 1 1 calc R U . . .
C1C C 0.40750(19) 0.2961(2) 0.13496(16) 0.0250(6) Uani 1 1 d . . . . .
H1C H 0.372157 0.346583 0.111140 0.030 Uiso 1 1 calc R U . A 1
C2B C 0.94359(18) -0.27846(18) 0.09260(16) 0.0214(6) Uani 1 1 d . . . . .
H2BB H 0.938435 -0.271720 0.038439 0.026 Uiso 1 1 calc R U . . .
C10B C 0.96519(18) -0.35798(19) 0.47051(16) 0.0231(6) Uani 1 1 d . . . . .
H10D H 0.991718 -0.400339 0.509235 0.028 Uiso 1 1 calc R U . . .
C3B C 1.00066(19) -0.34898(19) 0.12528(16) 0.0241(6) Uani 1 1 d . . . . .
H3BA H 1.036080 -0.389011 0.092705 0.029 Uiso 1 1 calc R U . . .
C17C C 0.25287(19) 0.51993(19) 0.16580(15) 0.0239(6) Uani 1 1 d . . . . .
H17C H 0.248584 0.464267 0.151996 0.029 Uiso 1 1 calc R U . . .
C9C C 0.39285(18) 0.20868(19) 0.49470(16) 0.0221(6) Uani 1 1 d . . . . .
H9C H 0.373908 0.212641 0.549557 0.026 Uiso 1 1 calc R U . . .
C15B C 0.81132(19) 0.15365(19) 0.10750(17) 0.0248(6) Uani 1 1 d . . . . .
C13C C 0.2323(2) 0.61212(19) 0.26538(17) 0.0272(7) Uani 1 1 d . . . . .
H13C H 0.214572 0.619392 0.319516 0.033 Uiso 1 1 calc R U . . .
C17B C 0.7749(2) 0.09888(18) 0.24970(17) 0.0288(7) Uani 1 1 d . . . . .
H17D H 0.773839 0.106226 0.302537 0.035 Uiso 1 1 calc R U . . .
C10C C 0.45625(19) 0.13902(19) 0.47069(16) 0.0255(6) Uani 1 1 d . . . . .
H10C H 0.481285 0.095394 0.509487 0.031 Uiso 1 1 calc R U . . .
C16C C 0.28235(19) 0.59145(19) 0.10696(16) 0.0260(6) Uani 1 1 d . . . . .
H16C H 0.298094 0.584522 0.052687 0.031 Uiso 1 1 calc R U . . .
C2C C 0.46130(19) 0.2379(2) 0.08765(17) 0.0284(7) Uani 1 1 d . . . . .
H2CA H 0.462018 0.248409 0.032026 0.034 Uiso 1 1 calc R U . . .
C3C C 0.51404(19) 0.1642(2) 0.12194(17) 0.0267(6) Uani 1 1 d . . . . .
H3C H 0.551310 0.125276 0.089185 0.032 Uiso 1 1 calc R U . . .
C18B C 0.8523(2) 0.2226(2) 0.03928(18) 0.0332(8) Uani 1 1 d . . . . .
H18J H 0.910626 0.235821 0.048341 0.050 Uiso 1 1 calc R U . . .
H18K H 0.809771 0.277317 0.035584 0.050 Uiso 1 1 calc R U . . .
H18L H 0.863075 0.199469 -0.010554 0.050 Uiso 1 1 calc R U . . .
C15C C 0.28902(19) 0.6727(2) 0.12659(17) 0.0270(7) Uani 1 1 d . . . . .
B1B B 0.85475(19) -0.16866(19) 0.28530(16) 0.0150(6) Uani 1 1 d . . . . .
B1C B 0.35314(19) 0.33498(19) 0.28556(17) 0.0148(6) Uani 1 1 d . . . . .
C18C C 0.3276(2) 0.7489(2) 0.06407(18) 0.0368(8) Uani 1 1 d . . . . .
H18A H 0.283692 0.802561 0.065777 0.055 Uiso 1 1 calc R U . . .
H18B H 0.338316 0.732698 0.011181 0.055 Uiso 1 1 calc R U . . .
H18C H 0.385666 0.760767 0.074694 0.055 Uiso 1 1 calc R U . . .
C16B C 0.8101(2) 0.1618(2) 0.18498(18) 0.0344(8) Uani 1 1 d . . . . .
H16D H 0.834137 0.211791 0.194135 0.041 Uiso 1 1 calc R U . . .
C14C C 0.2609(2) 0.6829(2) 0.20608(18) 0.0343(8) Uani 1 1 d . . . . .
H14C H 0.261328 0.739468 0.219719 0.041 Uiso 1 1 calc R U . . .
H1CA H 0.3829(19) 0.3969(19) 0.2841(16) 0.026(8) Uiso 1 1 d . . . . .
H1BB H 0.8935(17) -0.1074(17) 0.2727(15) 0.014(7) Uiso 1 1 d . . . . .
H2NB H 0.720(2) -0.171(2) 0.2700(17) 0.023(8) Uiso 1 1 d . . . . .
H2C H 0.220(2) 0.333(2) 0.266(2) 0.047(10) Uiso 1 1 d . . . . .
C3S C 0.6929(4) 0.2936(4) 0.3607(3) 0.0465(13) Uani 0.707(6) 1 d D . P D 1
H3SA H 0.740803 0.326517 0.369176 0.056 Uiso 0.707(6) 1 calc R U P D 1
H3SB H 0.712657 0.278532 0.306643 0.056 Uiso 0.707(6) 1 calc R U P D 1
Cl6 Cl 0.68763(9) 0.19389(13) 0.43028(7) 0.0333(5) Uani 0.707(6) 1 d D . P D 1
Cl5 Cl 0.59194(13) 0.36418(13) 0.36303(10) 0.0465(5) Uani 0.707(6) 1 d D . P D
1
C3S' C 0.7186(16) 0.294(2) 0.3417(15) 0.0465(13) Uani 0.146(6) 1 d D . P E 2
H3SC H 0.766357 0.334766 0.334391 0.056 Uiso 0.146(6) 1 calc R U P E 2
H3SD H 0.735682 0.256330 0.300020 0.056 Uiso 0.146(6) 1 calc R U P E 2
Cl6' Cl 0.7025(8) 0.2315(11) 0.4332(6) 0.074(2) Uani 0.146(6) 1 d D . P E 2
Cl5' Cl 0.6151(10) 0.3499(9) 0.3411(8) 0.074(2) Uani 0.146(6) 1 d D . P E 2
C1S C 0.2291(3) 0.7835(3) 0.3993(3) 0.0361(11) Uani 0.737(3) 1 d D . P F 1
H1SA H 0.247169 0.824678 0.428471 0.043 Uiso 0.737(3) 1 calc R U P F 1
H1SB H 0.281631 0.771048 0.356169 0.043 Uiso 0.737(3) 1 calc R U P F 1
Cl1 Cl 0.20368(7) 0.68234(7) 0.46550(6) 0.0278(3) Uani 0.737(3) 1 d D . P F 1
Cl2 Cl 0.13478(10) 0.83498(9) 0.35733(8) 0.0454(4) Uani 0.737(3) 1 d D . P F 1
C1S' C 0.1735(17) 0.7994(16) 0.3411(13) 0.0361(11) Uani 0.109(3) 1 d D . P G 2
H1SC H 0.228589 0.828335 0.310340 0.043 Uiso 0.109(3) 1 calc R U P G 2
H1SD H 0.157089 0.761981 0.307504 0.043 Uiso 0.109(3) 1 calc R U P G 2
Cl1' Cl 0.2013(8) 0.7295(10) 0.4277(8) 0.074(2) Uani 0.109(3) 1 d D . P G 2
Cl2' Cl 0.0845(9) 0.8811(9) 0.3590(7) 0.074(2) Uani 0.109(3) 1 d D . P G 2
C2S C 0.5774(3) 0.4477(3) 0.1608(3) 0.0349(10) Uani 0.748(3) 1 d D . P H 1
H2SA H 0.522405 0.419433 0.192726 0.042 Uiso 0.748(3) 1 calc R U P H 1
H2SB H 0.595370 0.485568 0.193150 0.042 Uiso 0.748(3) 1 calc R U P H 1
Cl3 Cl 0.54961(8) 0.51471(11) 0.07511(8) 0.0472(4) Uani 0.748(3) 1 d D . P H 1
Cl4 Cl 0.66708(9) 0.36399(10) 0.14089(7) 0.0424(4) Uani 0.748(3) 1 d D . P H 1
C2S' C 0.5318(17) 0.4701(16) 0.1091(18) 0.0349(10) Uani 0.102(3) 1 d D . P I 2
H2SC H 0.501935 0.432002 0.085178 0.042 Uiso 0.102(3) 1 calc R U P I 2
H2SD H 0.487300 0.485419 0.156590 0.042 Uiso 0.102(3) 1 calc R U P I 2
Cl3' Cl 0.5488(9) 0.5671(10) 0.0420(8) 0.074(2) Uani 0.102(3) 1 d D . P I 2
Cl4' Cl 0.6245(11) 0.4059(11) 0.1422(8) 0.074(2) Uani 0.102(3) 1 d D . P I 2
C4S C 0.0254(3) 0.9661(3) 0.1144(3) 0.0359(11) Uani 0.767(5) 1 d D . P J 1
H4SA H -0.028535 0.982150 0.155065 0.043 Uiso 0.767(5) 1 calc R U P J 1
H4SB H 0.007164 0.924637 0.085560 0.043 Uiso 0.767(5) 1 calc R U P J 1
Cl8 Cl 0.05834(14) 1.06370(12) 0.04651(12) 0.0325(4) Uani 0.767(5) 1 d D . P J
1
Cl7 Cl 0.11468(13) 0.91259(10) 0.16171(9) 0.0505(5) Uani 0.767(5) 1 d D . P J 1
C4S' C 0.0501(15) 0.9511(16) 0.1383(16) 0.0359(11) Uani 0.114(4) 1 d D . P K 2
H4SC H 0.024361 0.971064 0.189814 0.043 Uiso 0.114(4) 1 calc R U P K 2
H4SD H 0.007169 0.913382 0.128347 0.043 Uiso 0.114(4) 1 calc R U P K 2
Cl8' Cl 0.0682(12) 1.0437(9) 0.0600(10) 0.0325(4) Uani 0.114(4) 1 d D . P K 2
Cl7' Cl 0.1570(9) 0.8925(7) 0.1396(7) 0.0505(5) Uani 0.114(4) 1 d D . P K 2


_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 O2 1.4364(17) . ?
S1 O1 1.4497(17) . ?
S1 N2 1.590(2) . ?
S1 C12 1.763(2) . ?
C7 C1 1.392(3) . ?
C7 C5 1.403(3) . ?
C7 B1 1.592(4) . ?
N2 B1 1.525(3) . ?
N2 H1N 0.83(3) . ?
B1 N1 1.606(3) . ?
B1 H1B 1.16(3) . ?
C1 C2 1.384(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.394(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.471(3) . ?
C6 N1 1.351(3) . ?
C6 C11 1.387(3) . ?
N1 C8 1.343(3) . ?
C8 C9 1.379(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.386(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(4) . ?
C15 C18 1.505(4) . ?
C16 C17 1.385(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
S3 O2B 1.4364(17) . ?
S3 O1B 1.4522(17) . ?
S3 N2B 1.598(2) . ?
S3 C12B 1.770(2) . ?
S4 O1C 1.4405(17) . ?
S4 O2C 1.4531(17) . ?
S4 N2C 1.594(2) . ?
S4 C12C 1.771(2) . ?
S2 O2A 1.4361(17) . ?
S2 O1A 1.4499(17) . ?
S2 N2A 1.594(2) . ?
S2 C12A 1.766(2) . ?
C7A C1A 1.388(3) . ?
C7A C5A 1.406(3) . ?
C7A B1A 1.591(4) . ?
N2A B1A 1.529(3) . ?
N2A H2NA 0.91(3) . ?
B1A N1A 1.615(3) . ?
B1A H1BA 1.15(3) . ?
C1A C2A 1.388(4) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.392(4) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.387(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.390(4) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.468(3) . ?
C6A N1A 1.351(3) . ?
C6A C11A 1.391(3) . ?
N1A C8A 1.334(3) . ?
C8A C9A 1.381(4) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.389(4) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.382(4) . ?
C10A H10B 0.9500 . ?
C11A H11B 0.9500 . ?
C12A C17A 1.380(4) . ?
C12A C13A 1.380(4) . ?
C13A C14A 1.388(4) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.383(4) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.393(4) . ?
C15A C18A 1.506(4) . ?
C16A C17A 1.391(4) . ?
C16A H16B 0.9500 . ?
C17A H17B 0.9500 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
N2C B1C 1.524(3) . ?
N2C H2C 0.87(3) . ?
N1B C8B 1.339(3) . ?
N1B C6B 1.352(3) . ?
N1B B1B 1.607(3) . ?
N2B B1B 1.531(3) . ?
N2B H2NB 0.87(3) . ?
N1C C8C 1.341(3) . ?
N1C C6C 1.354(3) . ?
N1C B1C 1.612(3) . ?
C5B C4B 1.384(4) . ?
C5B C7B 1.405(3) . ?
C5B C6B 1.463(3) . ?
C5C C4C 1.390(4) . ?
C5C C7C 1.407(3) . ?
C5C C6C 1.462(3) . ?
C6C C11C 1.390(3) . ?
C8B C9B 1.384(3) . ?
C8B H8BA 0.9500 . ?
C12B C17B 1.384(3) . ?
C12B C13B 1.387(3) . ?
C7C C1C 1.389(3) . ?
C7C B1C 1.599(4) . ?
C6B C11B 1.399(3) . ?
C7B C1B 1.385(3) . ?
C7B B1B 1.595(4) . ?
C1B C2B 1.393(4) . ?
C1B H1BD 0.9500 . ?
C8C C9C 1.381(3) . ?
C8C H8C 0.9500 . ?
C13B C14B 1.389(3) . ?
C13B H13D 0.9500 . ?
C11C C10C 1.384(4) . ?
C11C H11C 0.9500 . ?
C12C C17C 1.381(3) . ?
C12C C13C 1.383(4) . ?
C11B C10B 1.381(4) . ?
C11B H11D 0.9500 . ?
C4B C3B 1.384(4) . ?
C4B H4BA 0.9500 . ?
C9B C10B 1.390(4) . ?
C9B H9BA 0.9500 . ?
C14B C15B 1.389(4) . ?
C14B H14D 0.9500 . ?
C4C C3C 1.382(4) . ?
C4C H4C 0.9500 . ?
C1C C2C 1.393(4) . ?
C1C H1C 0.9500 . ?
C2B C3B 1.388(4) . ?
C2B H2BB 0.9500 . ?
C10B H10D 0.9500 . ?
C3B H3BA 0.9500 . ?
C17C C16C 1.389(4) . ?
C17C H17C 0.9500 . ?
C9C C10C 1.394(4) . ?
C9C H9C 0.9500 . ?
C15B C16B 1.382(4) . ?
C15B C18B 1.503(4) . ?
C13C C14C 1.382(4) . ?
C13C H13C 0.9500 . ?
C17B C16B 1.386(4) . ?
C17B H17D 0.9500 . ?
C10C H10C 0.9500 . ?
C16C C15C 1.384(4) . ?
C16C H16C 0.9500 . ?
C2C C3C 1.392(4) . ?
C2C H2CA 0.9500 . ?
C3C H3C 0.9500 . ?
C18B H18J 0.9800 . ?
C18B H18K 0.9800 . ?
C18B H18L 0.9800 . ?
C15C C14C 1.394(4) . ?
C15C C18C 1.511(4) . ?
B1B H1BB 1.13(2) . ?
B1C H1CA 1.10(3) . ?
C18C H18A 0.9800 . ?
C18C H18B 0.9800 . ?
C18C H18C 0.9800 . ?
C16B H16D 0.9500 . ?
C14C H14C 0.9500 . ?
C3S Cl5 1.730(5) . ?
C3S Cl6 1.747(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S' Cl5' 1.666(17) . ?
C3S' Cl6' 1.672(17) . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C1S Cl2 1.751(4) . ?
C1S Cl1 1.768(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S' Cl2' 1.719(18) . ?
C1S' Cl1' 1.761(17) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S Cl3 1.730(4) . ?
C2S Cl4 1.752(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S' Cl3' 1.707(18) . ?
C2S' Cl4' 1.723(18) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C4S Cl7 1.746(4) . ?
C4S Cl8 1.766(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S' Cl7' 1.725(18) . ?
C4S' Cl8' 1.763(17) . ?
C4S' H4SC 0.9900 . ?
C4S' H4SD 0.9900 . ?

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
O2 S1 O1 116.98(11) . . ?
O2 S1 N2 109.59(11) . . ?
O1 S1 N2 107.71(11) . . ?
O2 S1 C12 107.24(11) . . ?
O1 S1 C12 107.65(11) . . ?
N2 S1 C12 107.28(12) . . ?
C1 C7 C5 117.2(2) . . ?
C1 C7 B1 132.7(2) . . ?
C5 C7 B1 110.1(2) . . ?
B1 N2 S1 120.89(17) . . ?
B1 N2 H1N 113(2) . . ?
S1 N2 H1N 116(2) . . ?
N2 B1 C7 116.1(2) . . ?
N2 B1 N1 111.2(2) . . ?
C7 B1 N1 97.6(2) . . ?
N2 B1 H1B 113.4(14) . . ?
C7 B1 H1B 112.7(14) . . ?
N1 B1 H1B 104.0(13) . . ?
C2 C1 C7 120.9(3) . . ?
C2 C1 H1A 119.5 . . ?
C7 C1 H1A 119.5 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C4 C5 C7 123.0(2) . . ?
C4 C5 C6 127.0(2) . . ?
C7 C5 C6 110.0(2) . . ?
N1 C6 C11 121.1(2) . . ?
N1 C6 C5 109.7(2) . . ?
C11 C6 C5 129.2(2) . . ?
C8 N1 C6 120.8(2) . . ?
C8 N1 B1 127.0(2) . . ?
C6 N1 B1 112.3(2) . . ?
N1 C8 C9 120.8(3) . . ?
N1 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C6 C11 C10 118.1(3) . . ?
C6 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
C17 C12 C13 120.4(2) . . ?
C17 C12 S1 120.00(19) . . ?
C13 C12 S1 119.6(2) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
C14 C15 C16 118.1(2) . . ?
C14 C15 C18 120.1(3) . . ?
C16 C15 C18 121.8(3) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 H17A 120.1 . . ?
C12 C17 H17A 120.1 . . ?
C15 C18 H18D 109.5 . . ?
C15 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C15 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
O2B S3 O1B 117.11(11) . . ?
O2B S3 N2B 109.38(11) . . ?
O1B S3 N2B 107.78(11) . . ?
O2B S3 C12B 106.91(11) . . ?
O1B S3 C12B 107.69(11) . . ?
N2B S3 C12B 107.61(12) . . ?
O1C S4 O2C 116.76(11) . . ?
O1C S4 N2C 109.83(11) . . ?
O2C S4 N2C 107.81(11) . . ?
O1C S4 C12C 106.89(11) . . ?
O2C S4 C12C 107.39(11) . . ?
N2C S4 C12C 107.83(12) . . ?
O2A S2 O1A 117.06(11) . . ?
O2A S2 N2A 109.39(11) . . ?
O1A S2 N2A 107.78(10) . . ?
O2A S2 C12A 106.63(11) . . ?
O1A S2 C12A 107.67(11) . . ?
N2A S2 C12A 108.00(12) . . ?
C1A C7A C5A 117.2(2) . . ?
C1A C7A B1A 133.1(2) . . ?
C5A C7A B1A 109.7(2) . . ?
B1A N2A S2 121.39(17) . . ?
B1A N2A H2NA 120.7(18) . . ?
S2 N2A H2NA 108.9(18) . . ?
N2A B1A C7A 115.6(2) . . ?
N2A B1A N1A 111.8(2) . . ?
C7A B1A N1A 97.8(2) . . ?
N2A B1A H1BA 112.1(14) . . ?
C7A B1A H1BA 111.9(14) . . ?
N1A B1A H1BA 106.4(13) . . ?
C2A C1A C7A 121.1(2) . . ?
C2A C1A H1AA 119.5 . . ?
C7A C1A H1AA 119.5 . . ?
C1A C2A C3A 120.3(2) . . ?
C1A C2A H2AA 119.9 . . ?
C3A C2A H2AA 119.9 . . ?
C4A C3A C2A 120.4(3) . . ?
C4A C3A H3AA 119.8 . . ?
C2A C3A H3AA 119.8 . . ?
C3A C4A C5A 118.2(2) . . ?
C3A C4A H4AA 120.9 . . ?
C5A C4A H4AA 120.9 . . ?
C4A C5A C7A 122.8(2) . . ?
C4A C5A C6A 126.7(2) . . ?
C7A C5A C6A 110.4(2) . . ?
N1A C6A C11A 120.9(2) . . ?
N1A C6A C5A 109.8(2) . . ?
C11A C6A C5A 129.3(2) . . ?
C8A N1A C6A 120.8(2) . . ?
C8A N1A B1A 127.4(2) . . ?
C6A N1A B1A 111.7(2) . . ?
N1A C8A C9A 121.1(3) . . ?
N1A C8A H8AA 119.4 . . ?
C9A C8A H8AA 119.4 . . ?
C8A C9A C10A 118.7(2) . . ?
C8A C9A H9AA 120.7 . . ?
C10A C9A H9AA 120.7 . . ?
C11A C10A C9A 120.3(2) . . ?
C11A C10A H10B 119.8 . . ?
C9A C10A H10B 119.8 . . ?
C10A C11A C6A 118.1(3) . . ?
C10A C11A H11B 120.9 . . ?
C6A C11A H11B 120.9 . . ?
C17A C12A C13A 120.4(2) . . ?
C17A C12A S2 118.7(2) . . ?
C13A C12A S2 120.8(2) . . ?
C12A C13A C14A 119.6(3) . . ?
C12A C13A H13B 120.2 . . ?
C14A C13A H13B 120.2 . . ?
C15A C14A C13A 121.2(3) . . ?
C15A C14A H14B 119.4 . . ?
C13A C14A H14B 119.4 . . ?
C14A C15A C16A 118.0(3) . . ?
C14A C15A C18A 122.2(3) . . ?
C16A C15A C18A 119.7(3) . . ?
C17A C16A C15A 121.3(3) . . ?
C17A C16A H16B 119.3 . . ?
C15A C16A H16B 119.3 . . ?
C12A C17A C16A 119.1(3) . . ?
C12A C17A H17B 120.4 . . ?
C16A C17A H17B 120.4 . . ?
C15A C18A H18G 109.5 . . ?
C15A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
C15A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
B1C N2C S4 121.44(17) . . ?
B1C N2C H2C 122(2) . . ?
S4 N2C H2C 107(2) . . ?
C8B N1B C6B 121.3(2) . . ?
C8B N1B B1B 127.1(2) . . ?
C6B N1B B1B 111.5(2) . . ?
B1B N2B S3 120.27(17) . . ?
B1B N2B H2NB 120(2) . . ?
S3 N2B H2NB 107(2) . . ?
C8C N1C C6C 121.7(2) . . ?
C8C N1C B1C 126.5(2) . . ?
C6C N1C B1C 111.7(2) . . ?
C4B C5B C7B 122.3(2) . . ?
C4B C5B C6B 127.7(2) . . ?
C7B C5B C6B 110.0(2) . . ?
C4C C5C C7C 122.7(2) . . ?
C4C C5C C6C 126.7(2) . . ?
C7C C5C C6C 110.6(2) . . ?
N1C C6C C11C 120.2(2) . . ?
N1C C6C C5C 110.0(2) . . ?
C11C C6C C5C 129.7(2) . . ?
N1B C8B C9B 120.9(3) . . ?
N1B C8B H8BA 119.6 . . ?
C9B C8B H8BA 119.6 . . ?
C17B C12B C13B 120.3(2) . . ?
C17B C12B S3 120.2(2) . . ?
C13B C12B S3 119.53(19) . . ?
C1C C7C C5C 117.5(2) . . ?
C1C C7C B1C 133.0(2) . . ?
C5C C7C B1C 109.5(2) . . ?
N1B C6B C11B 120.3(2) . . ?
N1B C6B C5B 110.3(2) . . ?
C11B C6B C5B 129.4(2) . . ?
C1B C7B C5B 117.9(2) . . ?
C1B C7B B1B 132.4(2) . . ?
C5B C7B B1B 109.7(2) . . ?
C7B C1B C2B 120.6(2) . . ?
C7B C1B H1BD 119.7 . . ?
C2B C1B H1BD 119.7 . . ?
N1C C8C C9C 120.5(3) . . ?
N1C C8C H8C 119.8 . . ?
C9C C8C H8C 119.8 . . ?
C12B C13B C14B 119.5(2) . . ?
C12B C13B H13D 120.2 . . ?
C14B C13B H13D 120.2 . . ?
C10C C11C C6C 118.4(3) . . ?
C10C C11C H11C 120.8 . . ?
C6C C11C H11C 120.8 . . ?
C17C C12C C13C 121.0(2) . . ?
C17C C12C S4 120.3(2) . . ?
C13C C12C S4 118.6(2) . . ?
C10B C11B C6B 118.4(2) . . ?
C10B C11B H11D 120.8 . . ?
C6B C11B H11D 120.8 . . ?
C5B C4B C3B 118.4(2) . . ?
C5B C4B H4BA 120.8 . . ?
C3B C4B H4BA 120.8 . . ?
C8B C9B C10B 118.5(2) . . ?
C8B C9B H9BA 120.7 . . ?
C10B C9B H9BA 120.7 . . ?
C13B C14B C15B 121.1(2) . . ?
C13B C14B H14D 119.5 . . ?
C15B C14B H14D 119.5 . . ?
C3C C4C C5C 118.0(3) . . ?
C3C C4C H4C 121.0 . . ?
C5C C4C H4C 121.0 . . ?
C7C C1C C2C 120.8(3) . . ?
C7C C1C H1C 119.6 . . ?
C2C C1C H1C 119.6 . . ?
C3B C2B C1B 120.1(2) . . ?
C3B C2B H2BB 120.0 . . ?
C1B C2B H2BB 120.0 . . ?
C11B C10B C9B 120.6(2) . . ?
C11B C10B H10D 119.7 . . ?
C9B C10B H10D 119.7 . . ?
C4B C3B C2B 120.7(3) . . ?
C4B C3B H3BA 119.7 . . ?
C2B C3B H3BA 119.7 . . ?
C12C C17C C16C 119.4(3) . . ?
C12C C17C H17C 120.3 . . ?
C16C C17C H17C 120.3 . . ?
C8C C9C C10C 118.7(3) . . ?
C8C C9C H9C 120.7 . . ?
C10C C9C H9C 120.7 . . ?
C16B C15B C14B 118.2(2) . . ?
C16B C15B C18B 119.7(3) . . ?
C14B C15B C18B 122.0(3) . . ?
C14C C13C C12C 118.9(3) . . ?
C14C C13C H13C 120.6 . . ?
C12C C13C H13C 120.6 . . ?
C12B C17B C16B 119.2(3) . . ?
C12B C17B H17D 120.4 . . ?
C16B C17B H17D 120.4 . . ?
C11C C10C C9C 120.5(2) . . ?
C11C C10C H10C 119.7 . . ?
C9C C10C H10C 119.7 . . ?
C15C C16C C17C 120.7(3) . . ?
C15C C16C H16C 119.7 . . ?
C17C C16C H16C 119.7 . . ?
C3C C2C C1C 120.0(3) . . ?
C3C C2C H2CA 120.0 . . ?
C1C C2C H2CA 120.0 . . ?
C4C C3C C2C 121.0(3) . . ?
C4C C3C H3C 119.5 . . ?
C2C C3C H3C 119.5 . . ?
C15B C18B H18J 109.5 . . ?
C15B C18B H18K 109.5 . . ?
H18J C18B H18K 109.5 . . ?
C15B C18B H18L 109.5 . . ?
H18J C18B H18L 109.5 . . ?
H18K C18B H18L 109.5 . . ?
C16C C15C C14C 118.7(3) . . ?
C16C C15C C18C 121.2(3) . . ?
C14C C15C C18C 120.1(3) . . ?
N2B B1B C7B 115.0(2) . . ?
N2B B1B N1B 111.4(2) . . ?
C7B B1B N1B 97.9(2) . . ?
N2B B1B H1BB 116.6(13) . . ?
C7B B1B H1BB 107.5(14) . . ?
N1B B1B H1BB 106.4(13) . . ?
N2C B1C C7C 115.9(2) . . ?
N2C B1C N1C 111.5(2) . . ?
C7C B1C N1C 97.9(2) . . ?
N2C B1C H1CA 111.4(15) . . ?
C7C B1C H1CA 113.9(15) . . ?
N1C B1C H1CA 104.8(14) . . ?
C15C C18C H18A 109.5 . . ?
C15C C18C H18B 109.5 . . ?
H18A C18C H18B 109.5 . . ?
C15C C18C H18C 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C15B C16B C17B 121.8(3) . . ?
C15B C16B H16D 119.1 . . ?
C17B C16B H16D 119.1 . . ?
C13C C14C C15C 121.2(3) . . ?
C13C C14C H14C 119.4 . . ?
C15C C14C H14C 119.4 . . ?
Cl5 C3S Cl6 115.9(3) . . ?
Cl5 C3S H3SA 108.3 . . ?
Cl6 C3S H3SA 108.3 . . ?
Cl5 C3S H3SB 108.3 . . ?
Cl6 C3S H3SB 108.3 . . ?
H3SA C3S H3SB 107.4 . . ?
Cl5' C3S' Cl6' 101.3(12) . . ?
Cl5' C3S' H3SC 111.5 . . ?
Cl6' C3S' H3SC 111.5 . . ?
Cl5' C3S' H3SD 111.5 . . ?
Cl6' C3S' H3SD 111.5 . . ?
H3SC C3S' H3SD 109.3 . . ?
Cl2 C1S Cl1 111.6(2) . . ?
Cl2 C1S H1SA 109.3 . . ?
Cl1 C1S H1SA 109.3 . . ?
Cl2 C1S H1SB 109.3 . . ?
Cl1 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl2' C1S' Cl1' 114.3(14) . . ?
Cl2' C1S' H1SC 108.7 . . ?
Cl1' C1S' H1SC 108.7 . . ?
Cl2' C1S' H1SD 108.7 . . ?
Cl1' C1S' H1SD 108.7 . . ?
H1SC C1S' H1SD 107.6 . . ?
Cl3 C2S Cl4 112.9(3) . . ?
Cl3 C2S H2SA 109.0 . . ?
Cl4 C2S H2SA 109.0 . . ?
Cl3 C2S H2SB 109.0 . . ?
Cl4 C2S H2SB 109.0 . . ?
H2SA C2S H2SB 107.8 . . ?
Cl3' C2S' Cl4' 119.4(15) . . ?
Cl3' C2S' H2SC 107.5 . . ?
Cl4' C2S' H2SC 107.5 . . ?
Cl3' C2S' H2SD 107.5 . . ?
Cl4' C2S' H2SD 107.5 . . ?
H2SC C2S' H2SD 107.0 . . ?
Cl7 C4S Cl8 111.3(2) . . ?
Cl7 C4S H4SA 109.4 . . ?
Cl8 C4S H4SA 109.4 . . ?
Cl7 C4S H4SB 109.4 . . ?
Cl8 C4S H4SB 109.4 . . ?
H4SA C4S H4SB 108.0 . . ?
Cl7' C4S' Cl8' 105.3(12) . . ?
Cl7' C4S' H4SC 110.7 . . ?
Cl8' C4S' H4SC 110.7 . . ?
Cl7' C4S' H4SD 110.7 . . ?
Cl8' C4S' H4SD 110.7 . . ?
H4SC C4S' H4SD 108.8 . . ?

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
O2 S1 N2 B1 57.4(2) . . . . ?
O1 S1 N2 B1 -174.39(17) . . . . ?
C12 S1 N2 B1 -58.8(2) . . . . ?
S1 N2 B1 C7 142.96(19) . . . . ?
S1 N2 B1 N1 -106.7(2) . . . . ?
C1 C7 B1 N2 -57.8(4) . . . . ?
C5 C7 B1 N2 123.6(2) . . . . ?
C1 C7 B1 N1 -175.9(3) . . . . ?
C5 C7 B1 N1 5.4(2) . . . . ?
C5 C7 C1 C2 1.4(4) . . . . ?
B1 C7 C1 C2 -177.1(3) . . . . ?
C7 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C7 0.8(4) . . . . ?
C3 C4 C5 C6 -177.6(2) . . . . ?
C1 C7 C5 C4 -2.0(4) . . . . ?
B1 C7 C5 C4 176.9(2) . . . . ?
C1 C7 C5 C6 176.6(2) . . . . ?
B1 C7 C5 C6 -4.5(3) . . . . ?
C4 C5 C6 N1 179.7(2) . . . . ?
C7 C5 C6 N1 1.1(3) . . . . ?
C4 C5 C6 C11 0.9(4) . . . . ?
C7 C5 C6 C11 -177.6(2) . . . . ?
C11 C6 N1 C8 1.0(4) . . . . ?
C5 C6 N1 C8 -177.8(2) . . . . ?
C11 C6 N1 B1 -178.4(2) . . . . ?
C5 C6 N1 B1 2.7(3) . . . . ?
N2 B1 N1 C8 53.9(3) . . . . ?
C7 B1 N1 C8 175.7(2) . . . . ?
N2 B1 N1 C6 -126.8(2) . . . . ?
C7 B1 N1 C6 -4.9(2) . . . . ?
C6 N1 C8 C9 0.0(4) . . . . ?
B1 N1 C8 C9 179.3(2) . . . . ?
N1 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
N1 C6 C11 C10 -1.0(4) . . . . ?
C5 C6 C11 C10 177.7(2) . . . . ?
C9 C10 C11 C6 -0.1(4) . . . . ?
O2 S1 C12 C17 -165.9(2) . . . . ?
O1 S1 C12 C17 67.4(2) . . . . ?
N2 S1 C12 C17 -48.3(2) . . . . ?
O2 S1 C12 C13 13.8(3) . . . . ?
O1 S1 C12 C13 -112.8(2) . . . . ?
N2 S1 C12 C13 131.5(2) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
S1 C12 C13 C14 -179.1(2) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C13 C14 C15 C18 178.6(3) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C18 C15 C16 C17 -178.4(3) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
S1 C12 C17 C16 179.2(2) . . . . ?
O2A S2 N2A B1A 55.4(2) . . . . ?
O1A S2 N2A B1A -176.38(17) . . . . ?
C12A S2 N2A B1A -60.3(2) . . . . ?
S2 N2A B1A C7A 144.80(19) . . . . ?
S2 N2A B1A N1A -104.5(2) . . . . ?
C1A C7A B1A N2A -54.7(4) . . . . ?
C5A C7A B1A N2A 126.0(2) . . . . ?
C1A C7A B1A N1A -173.5(3) . . . . ?
C5A C7A B1A N1A 7.2(2) . . . . ?
C5A C7A C1A C2A 0.8(4) . . . . ?
B1A C7A C1A C2A -178.5(3) . . . . ?
C7A C1A C2A C3A 1.2(4) . . . . ?
C1A C2A C3A C4A -2.2(4) . . . . ?
C2A C3A C4A C5A 1.2(4) . . . . ?
C3A C4A C5A C7A 0.8(4) . . . . ?
C3A C4A C5A C6A -176.1(2) . . . . ?
C1A C7A C5A C4A -1.8(4) . . . . ?
B1A C7A C5A C4A 177.7(2) . . . . ?
C1A C7A C5A C6A 175.6(2) . . . . ?
B1A C7A C5A C6A -4.9(3) . . . . ?
C4A C5A C6A N1A 176.9(2) . . . . ?
C7A C5A C6A N1A -0.3(3) . . . . ?
C4A C5A C6A C11A -1.0(4) . . . . ?
C7A C5A C6A C11A -178.3(2) . . . . ?
C11A C6A N1A C8A 1.1(4) . . . . ?
C5A C6A N1A C8A -177.1(2) . . . . ?
C11A C6A N1A B1A -176.4(2) . . . . ?
C5A C6A N1A B1A 5.4(3) . . . . ?
N2A B1A N1A C8A 53.5(3) . . . . ?
C7A B1A N1A C8A 175.1(2) . . . . ?
N2A B1A N1A C6A -129.3(2) . . . . ?
C7A B1A N1A C6A -7.6(2) . . . . ?
C6A N1A C8A C9A 0.4(4) . . . . ?
B1A N1A C8A C9A 177.5(2) . . . . ?
N1A C8A C9A C10A -1.7(4) . . . . ?
C8A C9A C10A C11A 1.5(4) . . . . ?
C9A C10A C11A C6A -0.1(4) . . . . ?
N1A C6A C11A C10A -1.2(4) . . . . ?
C5A C6A C11A C10A 176.5(2) . . . . ?
O2A S2 C12A C17A 30.9(3) . . . . ?
O1A S2 C12A C17A -95.5(2) . . . . ?
N2A S2 C12A C17A 148.4(2) . . . . ?
O2A S2 C12A C13A -151.7(2) . . . . ?
O1A S2 C12A C13A 81.9(2) . . . . ?
N2A S2 C12A C13A -34.3(2) . . . . ?
C17A C12A C13A C14A -4.5(4) . . . . ?
S2 C12A C13A C14A 178.2(2) . . . . ?
C12A C13A C14A C15A 1.1(4) . . . . ?
C13A C14A C15A C16A 3.1(4) . . . . ?
C13A C14A C15A C18A -175.2(3) . . . . ?
C14A C15A C16A C17A -4.2(5) . . . . ?
C18A C15A C16A C17A 174.1(3) . . . . ?
C13A C12A C17A C16A 3.4(4) . . . . ?
S2 C12A C17A C16A -179.2(2) . . . . ?
C15A C16A C17A C12A 1.0(5) . . . . ?
O1C S4 N2C B1C -54.1(2) . . . . ?
O2C S4 N2C B1C 177.65(18) . . . . ?
C12C S4 N2C B1C 62.0(2) . . . . ?
O2B S3 N2B B1B -58.2(2) . . . . ?
O1B S3 N2B B1B 173.51(17) . . . . ?
C12B S3 N2B B1B 57.6(2) . . . . ?
C8C N1C C6C C11C -1.4(4) . . . . ?
B1C N1C C6C C11C 177.3(2) . . . . ?
C8C N1C C6C C5C 177.5(2) . . . . ?
B1C N1C C6C C5C -3.8(3) . . . . ?
C4C C5C C6C N1C -178.1(2) . . . . ?
C7C C5C C6C N1C 0.4(3) . . . . ?
C4C C5C C6C C11C 0.7(4) . . . . ?
C7C C5C C6C C11C 179.1(3) . . . . ?
C6B N1B C8B C9B -0.5(4) . . . . ?
B1B N1B C8B C9B -178.4(2) . . . . ?
O2B S3 C12B C17B -10.3(3) . . . . ?
O1B S3 C12B C17B 116.4(2) . . . . ?
N2B S3 C12B C17B -127.7(2) . . . . ?
O2B S3 C12B C13B 167.7(2) . . . . ?
O1B S3 C12B C13B -65.7(2) . . . . ?
N2B S3 C12B C13B 50.3(2) . . . . ?
C4C C5C C7C C1C 0.7(4) . . . . ?
C6C C5C C7C C1C -177.8(2) . . . . ?
C4C C5C C7C B1C -178.3(2) . . . . ?
C6C C5C C7C B1C 3.2(3) . . . . ?
C8B N1B C6B C11B -0.3(3) . . . . ?
B1B N1B C6B C11B 177.9(2) . . . . ?
C8B N1B C6B C5B 177.2(2) . . . . ?
B1B N1B C6B C5B -4.6(3) . . . . ?
C4B C5B C6B N1B -177.6(2) . . . . ?
C7B C5B C6B N1B 0.0(3) . . . . ?
C4B C5B C6B C11B -0.4(4) . . . . ?
C7B C5B C6B C11B 177.2(2) . . . . ?
C4B C5B C7B C1B 2.7(3) . . . . ?
C6B C5B C7B C1B -175.0(2) . . . . ?
C4B C5B C7B B1B -177.6(2) . . . . ?
C6B C5B C7B B1B 4.6(3) . . . . ?
C5B C7B C1B C2B -1.9(3) . . . . ?
B1B C7B C1B C2B 178.5(2) . . . . ?
C6C N1C C8C C9C 0.5(4) . . . . ?
B1C N1C C8C C9C -177.9(2) . . . . ?
C17B C12B C13B C14B -0.8(4) . . . . ?
S3 C12B C13B C14B -178.7(2) . . . . ?
N1C C6C C11C C10C 1.2(4) . . . . ?
C5C C6C C11C C10C -177.5(2) . . . . ?
O1C S4 C12C C17C 153.1(2) . . . . ?
O2C S4 C12C C17C -80.9(2) . . . . ?
N2C S4 C12C C17C 35.1(2) . . . . ?
O1C S4 C12C C13C -28.7(2) . . . . ?
O2C S4 C12C C13C 97.3(2) . . . . ?
N2C S4 C12C C13C -146.7(2) . . . . ?
N1B C6B C11B C10B 0.5(4) . . . . ?
C5B C6B C11B C10B -176.5(2) . . . . ?
C7B C5B C4B C3B -1.0(4) . . . . ?
C6B C5B C4B C3B 176.3(2) . . . . ?
N1B C8B C9B C10B 1.1(4) . . . . ?
C12B C13B C14B C15B 0.2(4) . . . . ?
C7C C5C C4C C3C -0.4(4) . . . . ?
C6C C5C C4C C3C 177.8(2) . . . . ?
C5C C7C C1C C2C -0.2(4) . . . . ?
B1C C7C C1C C2C 178.5(3) . . . . ?
C7B C1B C2B C3B -0.5(4) . . . . ?
C6B C11B C10B C9B 0.2(4) . . . . ?
C8B C9B C10B C11B -0.9(4) . . . . ?
C5B C4B C3B C2B -1.5(4) . . . . ?
C1B C2B C3B C4B 2.3(4) . . . . ?
C13C C12C C17C C16C 2.5(4) . . . . ?
S4 C12C C17C C16C -179.3(2) . . . . ?
N1C C8C C9C C10C 0.5(4) . . . . ?
C13B C14B C15B C16B 1.0(4) . . . . ?
C13B C14B C15B C18B 178.0(3) . . . . ?
C17C C12C C13C C14C -1.9(4) . . . . ?
S4 C12C C13C C14C 179.9(2) . . . . ?
C13B C12B C17B C16B 0.2(4) . . . . ?
S3 C12B C17B C16B 178.1(2) . . . . ?
C6C C11C C10C C9C -0.2(4) . . . . ?
C8C C9C C10C C11C -0.7(4) . . . . ?
C12C C17C C16C C15C 0.2(4) . . . . ?
C7C C1C C2C C3C -0.7(4) . . . . ?
C5C C4C C3C C2C -0.4(4) . . . . ?
C1C C2C C3C C4C 1.0(4) . . . . ?
C17C C16C C15C C14C -3.4(4) . . . . ?
C17C C16C C15C C18C 175.4(3) . . . . ?
S3 N2B B1B C7B -141.89(19) . . . . ?
S3 N2B B1B N1B 107.8(2) . . . . ?
C1B C7B B1B N2B 54.9(4) . . . . ?
C5B C7B B1B N2B -124.6(2) . . . . ?
C1B C7B B1B N1B 173.1(2) . . . . ?
C5B C7B B1B N1B -6.5(2) . . . . ?
C8B N1B B1B N2B -54.4(3) . . . . ?
C6B N1B B1B N2B 127.5(2) . . . . ?
C8B N1B B1B C7B -175.3(2) . . . . ?
C6B N1B B1B C7B 6.6(2) . . . . ?
S4 N2C B1C C7C -144.68(19) . . . . ?
S4 N2C B1C N1C 104.5(2) . . . . ?
C1C C7C B1C N2C 57.8(4) . . . . ?
C5C C7C B1C N2C -123.5(2) . . . . ?
C1C C7C B1C N1C 176.4(3) . . . . ?
C5C C7C B1C N1C -4.8(2) . . . . ?
C8C N1C B1C N2C -54.3(3) . . . . ?
C6C N1C B1C N2C 127.2(2) . . . . ?
C8C N1C B1C C7C -176.2(2) . . . . ?
C6C N1C B1C C7C 5.2(2) . . . . ?
C14B C15B C16B C17B -1.6(5) . . . . ?
C18B C15B C16B C17B -178.6(3) . . . . ?
C12B C17B C16B C15B 1.0(5) . . . . ?
C12C C13C C14C C15C -1.5(5) . . . . ?
C16C C15C C14C C13C 4.1(4) . . . . ?
C18C C15C C14C C13C -174.8(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.086

