# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_n200914a
_database_code_depnum_ccdc_archive 'CCDC 2075409'
loop_
_audit_author_name
_audit_author_address
'Dawei Tian'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 B2 N2 S2'
_chemical_formula_weight         622.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   10.013(5)
_cell_length_b                   10.289(6)
_cell_length_c                   29.682(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.703(10)
_cell_angle_gamma                90
_cell_volume                     3030(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1671
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      22.54

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.955
_exptl_transmission_factor_max   0.963
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9617
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         26.494
_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 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.831
_reflns_number_total             5087
_reflns_number_gt                3665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_max     0.631
_reflns_Friedel_fraction_full    0.662

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0404P)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 
; 
 Flack x determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.94(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5087
_refine_ls_number_parameters     415
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.60107(13) 0.36363(14) 0.36043(5) 0.0548(4) Uani 1 1 d . . . . .
S2 S 0.52670(14) -0.21045(13) 0.35403(5) 0.0567(4) Uani 1 1 d . . . . .
B1 B 0.3905(6) 0.0156(5) 0.3479(2) 0.0433(14) Uani 1 1 d . . . . .
B2 B 0.3712(6) 0.5024(6) 0.3564(2) 0.0443(14) Uani 1 1 d . . . . .
N1 N 0.3141(4) 0.1145(4) 0.32324(13) 0.0429(10) Uani 1 1 d . . . . .
H1 H 0.2960 0.1840 0.3374 0.052 Uiso 1 1 calc R U . . .
N2 N 0.2560(4) 0.5626(4) 0.33190(14) 0.0449(10) Uani 1 1 d . . . . .
H2 H 0.1974 0.5964 0.3471 0.054 Uiso 1 1 calc R U . . .
C1 C 0.4266(5) -0.0994(5) 0.31980(19) 0.0472(13) Uani 1 1 d . . . . .
C2 C 0.3779(5) -0.1098(5) 0.27514(18) 0.0501(13) Uani 1 1 d . . . . .
H2A H 0.3979 -0.1827 0.2588 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2966(5) -0.0093(5) 0.25334(18) 0.0470(13) Uani 1 1 d . . . . .
C4 C 0.2431(6) -0.0158(6) 0.20727(18) 0.0575(15) Uani 1 1 d . . . . .
H4 H 0.2590 -0.0899 0.1909 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1690(6) 0.0818(7) 0.1856(2) 0.0657(17) Uani 1 1 d . . . . .
H5 H 0.1361 0.0741 0.1548 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1426(6) 0.1932(6) 0.2093(2) 0.0603(15) Uani 1 1 d . . . . .
H6 H 0.0918 0.2602 0.1946 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1915(5) 0.2037(5) 0.25453(19) 0.0509(13) Uani 1 1 d . . . . .
H7 H 0.1740 0.2785 0.2703 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2673(5) 0.1042(5) 0.27725(17) 0.0461(13) Uani 1 1 d . . . . .
C9 C 0.5152(5) -0.1213(5) 0.40404(18) 0.0470(13) Uani 1 1 d . . . . .
C10 C 0.4421(5) -0.0036(5) 0.39826(17) 0.0437(12) Uani 1 1 d . . . . .
C11 C 0.4201(5) 0.0622(5) 0.43789(18) 0.0459(13) Uani 1 1 d . . . . .
H11 H 0.3720 0.1397 0.4352 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4678(5) 0.0159(5) 0.48160(18) 0.0449(12) Uani 1 1 d . . . . .
C13 C 0.5442(5) -0.0976(5) 0.4843(2) 0.0537(14) Uani 1 1 d . . . . .
H13 H 0.5801 -0.1283 0.5128 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5686(5) -0.1659(5) 0.44674(19) 0.0548(14) Uani 1 1 d . . . . .
H14 H 0.6204 -0.2413 0.4498 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4333(5) 0.0806(5) 0.52280(18) 0.0473(13) Uani 1 1 d . . . . .
C16 C 0.3985(5) 0.2095(5) 0.52335(19) 0.0515(14) Uani 1 1 d . . . . .
H16 H 0.3927 0.2575 0.4966 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3718(6) 0.2697(5) 0.5631(2) 0.0596(15) Uani 1 1 d . . . . .
H17 H 0.3480 0.3571 0.5626 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3803(6) 0.2014(6) 0.6027(2) 0.0607(16) Uani 1 1 d . . . . .
H18 H 0.3659 0.2425 0.6295 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4105(6) 0.0714(6) 0.6025(2) 0.0624(16) Uani 1 1 d . . . . .
H19 H 0.4130 0.0235 0.6292 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4367(6) 0.0118(6) 0.5638(2) 0.0625(16) Uani 1 1 d . . . . .
H20 H 0.4573 -0.0763 0.5644 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4656(5) 0.4372(4) 0.32663(19) 0.0467(13) Uani 1 1 d . . . . .
C22 C 0.4453(5) 0.4479(5) 0.28112(19) 0.0509(13) Uani 1 1 d . . . . .
H22 H 0.5071 0.4128 0.2638 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3270(5) 0.5142(5) 0.25923(19) 0.0481(13) Uani 1 1 d . . . . .
C24 C 0.2998(6) 0.5245(5) 0.2121(2) 0.0597(16) Uani 1 1 d . . . . .
H24 H 0.3610 0.4895 0.1944 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1873(7) 0.5836(6) 0.1909(2) 0.0658(18) Uani 1 1 d . . . . .
H25 H 0.1718 0.5880 0.1593 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0957(6) 0.6373(6) 0.2166(2) 0.0602(16) Uani 1 1 d . . . . .
H26 H 0.0188 0.6784 0.2023 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1181(5) 0.6301(5) 0.26295(19) 0.0527(14) Uani 1 1 d . . . . .
H27 H 0.0557 0.6658 0.2799 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2332(5) 0.5699(5) 0.28509(17) 0.0436(13) Uani 1 1 d . . . . .
C29 C 0.4286(5) 0.4909(5) 0.40700(17) 0.0423(12) Uani 1 1 d . . . . .
C30 C 0.3900(5) 0.5455(5) 0.44622(18) 0.0467(13) Uani 1 1 d . . . . .
H30 H 0.3097 0.5919 0.4440 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4680(5) 0.5332(5) 0.48918(18) 0.0465(13) Uani 1 1 d . . . . .
C32 C 0.5857(5) 0.4589(5) 0.49110(19) 0.0513(14) Uani 1 1 d . . . . .
H32 H 0.6380 0.4470 0.5191 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6269(5) 0.4033(5) 0.4536(2) 0.0524(14) Uani 1 1 d . . . . .
H33 H 0.7057 0.3544 0.4562 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5498(5) 0.4206(5) 0.41150(18) 0.0455(13) Uani 1 1 d . . . . .
C35 C 0.4299(5) 0.5953(5) 0.52987(18) 0.0450(13) Uani 1 1 d . . . . .
C36 C 0.2974(5) 0.6303(5) 0.53383(19) 0.0532(14) Uani 1 1 d . . . . .
H36 H 0.2308 0.6184 0.5092 0.064 Uiso 1 1 calc R U . . .
C37 C 0.2627(6) 0.6825(6) 0.5737(2) 0.0612(15) Uani 1 1 d . . . . .
H37 H 0.1739 0.7055 0.5756 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3598(6) 0.7000(5) 0.6102(2) 0.0612(16) Uani 1 1 d . . . . .
H38 H 0.3364 0.7332 0.6372 0.073 Uiso 1 1 calc R U . . .
C39 C 0.4915(6) 0.6689(6) 0.6072(2) 0.0662(17) Uani 1 1 d . . . . .
H39 H 0.5572 0.6826 0.6320 0.079 Uiso 1 1 calc R U . . .
C40 C 0.5265(6) 0.6176(5) 0.5678(2) 0.0587(15) Uani 1 1 d . . . . .
H40 H 0.6163 0.5972 0.5662 0.070 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 C21 1.748(5) . ?
S1 C34 1.765(6) . ?
S2 C1 1.752(5) . ?
S2 C9 1.762(6) . ?
B1 N1 1.417(7) . ?
B1 C1 1.520(8) . ?
B1 C10 1.526(7) . ?
B2 N2 1.420(7) . ?
B2 C21 1.532(8) . ?
B2 C29 1.540(7) . ?
N1 C8 1.387(6) . ?
N1 H1 0.8600 . ?
N2 C28 1.379(6) . ?
N2 H2 0.8600 . ?
C1 C2 1.354(7) . ?
C2 C3 1.418(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.402(7) . ?
C3 C8 1.417(7) . ?
C4 C5 1.358(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(7) . ?
C7 H7 0.9300 . ?
C9 C14 1.386(7) . ?
C9 C10 1.414(7) . ?
C10 C11 1.400(7) . ?
C11 C12 1.404(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(7) . ?
C12 C15 1.474(8) . ?
C13 C14 1.367(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.372(7) . ?
C15 C20 1.403(8) . ?
C16 C17 1.390(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.343(7) . ?
C22 C23 1.443(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(7) . ?
C23 C28 1.412(7) . ?
C24 C25 1.358(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(7) . ?
C27 H27 0.9300 . ?
C29 C30 1.393(7) . ?
C29 C34 1.404(6) . ?
C30 C31 1.409(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(7) . ?
C31 C35 1.461(8) . ?
C32 C33 1.364(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(7) . ?
C33 H33 0.9300 . ?
C35 C36 1.396(8) . ?
C35 C40 1.401(7) . ?
C36 C37 1.385(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
C21 S1 C34 93.3(2) . . ?
C1 S2 C9 93.0(3) . . ?
N1 B1 C1 115.3(5) . . ?
N1 B1 C10 133.4(5) . . ?
C1 B1 C10 111.3(4) . . ?
N2 B2 C21 114.7(5) . . ?
N2 B2 C29 134.7(5) . . ?
C21 B2 C29 110.5(4) . . ?
C8 N1 B1 122.8(4) . . ?
C8 N1 H1 118.6 . . ?
B1 N1 H1 118.6 . . ?
C28 N2 B2 123.5(5) . . ?
C28 N2 H2 118.2 . . ?
B2 N2 H2 118.2 . . ?
C2 C1 B1 121.3(5) . . ?
C2 C1 S2 128.2(4) . . ?
B1 C1 S2 110.4(4) . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C8 116.7(5) . . ?
C4 C3 C2 122.1(5) . . ?
C8 C3 C2 121.2(5) . . ?
C5 C4 C3 122.7(5) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N1 C8 C7 120.7(5) . . ?
N1 C8 C3 119.4(4) . . ?
C7 C8 C3 119.9(5) . . ?
C14 C9 C10 121.7(5) . . ?
C14 C9 S2 122.5(4) . . ?
C10 C9 S2 115.8(4) . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 B1 133.6(5) . . ?
C9 C10 B1 109.4(4) . . ?
C10 C11 C12 122.7(5) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 117.0(5) . . ?
C13 C12 C15 121.3(5) . . ?
C11 C12 C15 121.7(5) . . ?
C14 C13 C12 122.8(5) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C9 119.1(5) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
C16 C15 C20 117.0(5) . . ?
C16 C15 C12 122.3(5) . . ?
C20 C15 C12 120.7(5) . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.3(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 121.4(6) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 B2 121.4(5) . . ?
C22 C21 S1 127.9(4) . . ?
B2 C21 S1 110.5(4) . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C28 117.4(5) . . ?
C24 C23 C22 121.7(5) . . ?
C28 C23 C22 120.8(5) . . ?
C25 C24 C23 122.5(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.8(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
N2 C28 C27 120.9(5) . . ?
N2 C28 C23 119.6(4) . . ?
C27 C28 C23 119.5(5) . . ?
C30 C29 C34 117.5(4) . . ?
C30 C29 B2 132.5(4) . . ?
C34 C29 B2 109.7(5) . . ?
C29 C30 C31 122.5(5) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 116.6(5) . . ?
C32 C31 C35 121.1(4) . . ?
C30 C31 C35 122.3(5) . . ?
C33 C32 C31 122.8(5) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 121.4(5) . . ?
C33 C34 S1 122.7(4) . . ?
C29 C34 S1 115.9(4) . . ?
C36 C35 C40 116.9(5) . . ?
C36 C35 C31 122.6(4) . . ?
C40 C35 C31 120.5(5) . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.4(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 121.3(5) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 N1 C8 4.2(7) . . . . ?
C10 B1 N1 C8 -173.3(5) . . . . ?
C21 B2 N2 C28 -3.7(7) . . . . ?
C29 B2 N2 C28 173.3(5) . . . . ?
N1 B1 C1 C2 -5.5(7) . . . . ?
C10 B1 C1 C2 172.5(5) . . . . ?
N1 B1 C1 S2 177.5(4) . . . . ?
C10 B1 C1 S2 -4.5(5) . . . . ?
C9 S2 C1 C2 -173.0(5) . . . . ?
C9 S2 C1 B1 3.8(4) . . . . ?
B1 C1 C2 C3 2.8(7) . . . . ?
S2 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C1 C2 C3 C8 1.4(8) . . . . ?
C8 C3 C4 C5 1.4(8) . . . . ?
C2 C3 C4 C5 -177.6(6) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
B1 N1 C8 C7 179.5(5) . . . . ?
B1 N1 C8 C3 -0.2(7) . . . . ?
C6 C7 C8 N1 -178.6(5) . . . . ?
C6 C7 C8 C3 1.1(8) . . . . ?
C4 C3 C8 N1 178.1(4) . . . . ?
C2 C3 C8 N1 -2.8(7) . . . . ?
C4 C3 C8 C7 -1.6(7) . . . . ?
C2 C3 C8 C7 177.4(5) . . . . ?
C1 S2 C9 C14 174.8(4) . . . . ?
C1 S2 C9 C10 -2.2(4) . . . . ?
C14 C9 C10 C11 -3.2(7) . . . . ?
S2 C9 C10 C11 173.8(4) . . . . ?
C14 C9 C10 B1 -177.1(5) . . . . ?
S2 C9 C10 B1 -0.1(5) . . . . ?
N1 B1 C10 C11 8.1(10) . . . . ?
C1 B1 C10 C11 -169.5(5) . . . . ?
N1 B1 C10 C9 -179.5(5) . . . . ?
C1 B1 C10 C9 2.9(6) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
B1 C10 C11 C12 172.2(5) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C10 C11 C12 C15 -174.5(5) . . . . ?
C11 C12 C13 C14 -2.6(8) . . . . ?
C15 C12 C13 C14 174.5(5) . . . . ?
C12 C13 C14 C9 -0.2(8) . . . . ?
C10 C9 C14 C13 3.3(8) . . . . ?
S2 C9 C14 C13 -173.5(4) . . . . ?
C13 C12 C15 C16 158.3(5) . . . . ?
C11 C12 C15 C16 -24.8(7) . . . . ?
C13 C12 C15 C20 -20.8(7) . . . . ?
C11 C12 C15 C20 156.2(5) . . . . ?
C20 C15 C16 C17 1.8(8) . . . . ?
C12 C15 C16 C17 -177.3(5) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 C19 -2.5(8) . . . . ?
C17 C18 C19 C20 2.5(9) . . . . ?
C18 C19 C20 C15 -0.3(9) . . . . ?
C16 C15 C20 C19 -1.8(8) . . . . ?
C12 C15 C20 C19 177.3(5) . . . . ?
N2 B2 C21 C22 5.7(7) . . . . ?
C29 B2 C21 C22 -172.0(5) . . . . ?
N2 B2 C21 S1 -178.7(4) . . . . ?
C29 B2 C21 S1 3.6(5) . . . . ?
C34 S1 C21 C22 171.7(5) . . . . ?
C34 S1 C21 B2 -3.6(4) . . . . ?
B2 C21 C22 C23 -4.4(7) . . . . ?
S1 C21 C22 C23 -179.2(4) . . . . ?
C21 C22 C23 C24 -178.2(5) . . . . ?
C21 C22 C23 C28 1.0(7) . . . . ?
C28 C23 C24 C25 -0.9(8) . . . . ?
C22 C23 C24 C25 178.3(5) . . . . ?
C23 C24 C25 C26 0.6(9) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
B2 N2 C28 C27 179.9(5) . . . . ?
B2 N2 C28 C23 0.6(7) . . . . ?
C26 C27 C28 N2 179.9(5) . . . . ?
C26 C27 C28 C23 -0.8(7) . . . . ?
C24 C23 C28 N2 -179.8(4) . . . . ?
C22 C23 C28 N2 1.0(7) . . . . ?
C24 C23 C28 C27 1.0(7) . . . . ?
C22 C23 C28 C27 -178.2(5) . . . . ?
N2 B2 C29 C30 -5.5(10) . . . . ?
C21 B2 C29 C30 171.6(5) . . . . ?
N2 B2 C29 C34 -178.7(6) . . . . ?
C21 B2 C29 C34 -1.6(6) . . . . ?
C34 C29 C30 C31 0.5(7) . . . . ?
B2 C29 C30 C31 -172.3(5) . . . . ?
C29 C30 C31 C32 -2.1(7) . . . . ?
C29 C30 C31 C35 177.4(5) . . . . ?
C30 C31 C32 C33 1.8(7) . . . . ?
C35 C31 C32 C33 -177.7(5) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C29 -1.8(7) . . . . ?
C32 C33 C34 S1 174.9(4) . . . . ?
C30 C29 C34 C33 1.5(7) . . . . ?
B2 C29 C34 C33 175.9(4) . . . . ?
C30 C29 C34 S1 -175.4(4) . . . . ?
B2 C29 C34 S1 -1.1(5) . . . . ?
C21 S1 C34 C33 -174.1(4) . . . . ?
C21 S1 C34 C29 2.8(4) . . . . ?
C32 C31 C35 C36 -157.2(5) . . . . ?
C30 C31 C35 C36 23.4(7) . . . . ?
C32 C31 C35 C40 20.3(7) . . . . ?
C30 C31 C35 C40 -159.1(5) . . . . ?
C40 C35 C36 C37 -1.2(8) . . . . ?
C31 C35 C36 C37 176.4(5) . . . . ?
C35 C36 C37 C38 -0.2(8) . . . . ?
C36 C37 C38 C39 1.4(9) . . . . ?
C37 C38 C39 C40 -1.2(9) . . . . ?
C38 C39 C40 C35 -0.2(9) . . . . ?
C36 C35 C40 C39 1.4(8) . . . . ?
C31 C35 C40 C39 -176.2(5) . . . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-2



