# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_CityU-51
_database_code_depnum_ccdc_archive 'CCDC 2450236'
loop_
_audit_author_name
_audit_author_address
'Xin WANG'
;City University of Hong Kong
China
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C31 N O2 S2, 0.5(C7), 0.25[C7H8]'
_chemical_formula_sum            'C33.50 H22 B N2 O2 S2'
_chemical_formula_weight         559.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.9161(10)
_cell_length_b                   17.3545(10)
_cell_length_c                   14.1611(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.981(11)
_cell_angle_gamma                90
_cell_volume                     2769.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      65.6740
_cell_measurement_theta_min      3.9120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Dark
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.1641
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16668
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         3.923
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2088
_reflns_number_total             4891
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C35-C34 = C34-C33
 1.37 with sigma of 0.02
 C37-C36 = C36-C35
 1.36 with sigma of 0.02
 C36-C34 = C35-C33
 2.37 with sigma of 0.04
 C37-C35
 2.36 with sigma of 0.04
 C37-C36 \\sim C36-C35 \\sim C35-C34 \\sim C34-C33
 with sigma of 0.02
 C34-C36 \\sim C35-C37 \\sim C35-C33 \\sim C33-C37
 with sigma of 0.04
2. Restrained planarity
 C37, C36, C35, C34, C33
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C37 \\sim C36 \\sim C35 \\sim C34 \\sim C33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C37, C36, C35, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) H37(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C14(H14), C15(H15), C16(H16), C24(H24), C20(H20), C19(H19), C6(H6),
 C9(H9), C27(H27), C7(H7), C3(H3), C28(H28), C22(H22), C30(H30), C2(H2),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C29(H29), C1(H1)
6.b Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58235(14) -0.00355(7) 0.38336(14) 0.0937(6) Uani 1 1 d . . . . .
S2 S 0.57525(14) 0.11490(7) 0.52911(13) 0.0914(6) Uani 1 1 d . . . . .
O1 O 0.8946(3) 0.59939(19) 0.4658(3) 0.0854(11) Uani 1 1 d . . . . .
O2 O 0.7359(3) 0.64247(19) 0.5151(3) 0.0863(11) Uani 1 1 d . . . . .
N2 N 0.7706(4) 0.5005(2) 0.5105(4) 0.0734(12) Uani 1 1 d . . . . .
C17 C 0.7864(4) 0.3671(3) 0.4773(5) 0.0750(15) Uani 1 1 d . . . . .
C18 C 0.6786(4) 0.3518(3) 0.4924(4) 0.0730(14) Uani 1 1 d . . . . .
C23 C 0.9170(4) 0.5830(3) 0.6509(5) 0.0744(15) Uani 1 1 d . . . . .
C13 C 0.6938(4) 0.2181(3) 0.4552(4) 0.0764(15) Uani 1 1 d . . . . .
C21 C 0.6682(5) 0.4854(3) 0.5278(5) 0.0846(17) Uani 1 1 d . . . . .
H21 H 0.6290 0.5257 0.5470 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8058(5) 0.2328(3) 0.4436(5) 0.0897(18) Uani 1 1 d . . . . .
H14 H 0.8485 0.1925 0.4286 0.108 Uiso 1 1 calc R U . . .
C15 C 0.6338(4) 0.2767(3) 0.4798(5) 0.0788(16) Uani 1 1 d . . . . .
H15 H 0.5612 0.2668 0.4886 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6943(5) 0.0928(3) 0.2896(5) 0.0830(16) Uani 1 1 d . . . . .
C16 C 0.8511(5) 0.3053(3) 0.4544(5) 0.0902(18) Uani 1 1 d . . . . .
H16 H 0.9245 0.3145 0.4467 0.108 Uiso 1 1 calc R U . . .
C24 C 0.9609(4) 0.6492(3) 0.7016(4) 0.0862(17) Uani 1 1 d . . . . .
H24 H 0.9374 0.6962 0.6697 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7343(6) 0.6787(3) 0.4287(5) 0.0878(17) Uani 1 1 d . . . . .
C20 C 0.6195(4) 0.4142(3) 0.5184(5) 0.0890(18) Uani 1 1 d . . . . .
H20 H 0.5473 0.4066 0.5291 0.107 Uiso 1 1 calc R U . . .
C26 C 0.8272(6) 0.6540(3) 0.3992(5) 0.0911(18) Uani 1 1 d . . . . .
C19 C 0.8272(4) 0.4432(3) 0.4855(5) 0.0806(16) Uani 1 1 d . . . . .
H19 H 0.8975 0.4536 0.4727 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7545(5) 0.0355(4) 0.2660(6) 0.101(2) Uani 1 1 d . . . . .
H6 H 0.7663 -0.0099 0.3028 0.121 Uiso 1 1 calc R U . . .
C4 C 0.8015(5) 0.0423(4) 0.1851(6) 0.099(2) Uani 1 1 d . . . . .
C11 C 0.5322(4) 0.0238(3) 0.4827(4) 0.0772(15) Uani 1 1 d . . . . .
C12 C 0.6441(4) 0.1399(3) 0.4422(5) 0.0837(17) Uani 1 1 d . . . . .
C10 C 0.6472(4) 0.0859(3) 0.3747(5) 0.0828(16) Uani 1 1 d . . . . .
C5 C 0.7834(5) 0.1148(4) 0.1339(6) 0.101(2) Uani 1 1 d . . . . .
C9 C 0.6717(5) 0.1624(3) 0.2320(5) 0.0986(19) Uani 1 1 d . . . . .
H9 H 0.6250 0.2009 0.2457 0.118 Uiso 1 1 calc R U . . .
N1 N 0.8961(6) 0.0709(5) 0.0300(6) 0.153(3) Uani 1 1 d . . . . .
B1 B 0.8328(5) 0.5854(3) 0.5378(6) 0.080(2) Uani 1 1 d . . . . .
C27 C 0.6584(6) 0.7343(4) 0.3770(6) 0.109(2) Uani 1 1 d . . . . .
H27 H 0.5959 0.7510 0.3974 0.131 Uiso 1 1 calc R U . . .
C7 C 0.7186(6) 0.1718(4) 0.1575(6) 0.109(2) Uani 1 1 d . . . . .
H7 H 0.7064 0.2178 0.1221 0.131 Uiso 1 1 calc R U . . .
C3 C 0.8629(6) -0.0139(4) 0.1549(7) 0.123(3) Uani 1 1 d . . . . .
H3 H 0.8740 -0.0622 0.1850 0.148 Uiso 1 1 calc R U . . .
C28 C 0.8506(7) 0.6819(4) 0.3163(6) 0.114(2) Uani 1 1 d . . . . .
H28 H 0.9134 0.6645 0.2966 0.137 Uiso 1 1 calc R U . . .
C22 C 0.9609(6) 0.5169(3) 0.7019(6) 0.125(3) Uani 1 1 d . . . . .
H22 H 0.9370 0.4699 0.6703 0.150 Uiso 1 1 calc R U . . .
C30 C 0.7698(9) 0.7397(5) 0.2639(6) 0.137(3) Uani 1 1 d . . . . .
H30 H 0.7797 0.7616 0.2071 0.164 Uiso 1 1 calc R U . . .
C2 C 0.8359(6) 0.1241(5) 0.0560(6) 0.131(3) Uani 1 1 d . . . . .
H2 H 0.8260 0.1711 0.0227 0.158 Uiso 1 1 calc R U . . .
C32 C 0.577(2) 0.4166(7) 0.253(3) 0.179(12) Uani 0.5 1 d G . P A -1
C33 C 0.6103(18) 0.4933(8) 0.2524(19) 0.156(7) Uani 0.5 1 d DG U P A -1
H33 H 0.6855 0.5056 0.2507 0.187 Uiso 0.5 1 calc R U P A -1
C34 C 0.531(2) 0.5517(6) 0.255(3) 0.167(7) Uani 0.5 1 d DG U P A -1
H34 H 0.5537 0.6030 0.2546 0.201 Uiso 0.5 1 calc R U P A -1
C35 C 0.419(2) 0.5333(7) 0.257(2) 0.182(8) Uani 0.5 1 d DG U P A -1
H35 H 0.3660 0.5723 0.2590 0.218 Uiso 0.5 1 calc R U P A -1
C36 C 0.3853(19) 0.4566(9) 0.258(2) 0.190(9) Uani 0.5 1 d DG U P A -1
H36 H 0.3101 0.4443 0.2595 0.228 Uiso 0.5 1 calc R U P A -1
C37 C 0.464(2) 0.3983(6) 0.255(3) 0.222(14) Uani 0.5 1 d DG U P A -1
H37 H 0.4419 0.3469 0.2556 0.266 Uiso 0.5 1 calc R U P A -1
C29 C 0.6765(9) 0.7645(5) 0.2949(8) 0.143(3) Uani 1 1 d . . . . .
H29 H 0.6256 0.8026 0.2587 0.172 Uiso 1 1 calc R U . . .
C1 C 0.9077(8) 0.0025(6) 0.0794(8) 0.148(3) Uani 1 1 d . . . . .
H1 H 0.9496 -0.0364 0.0603 0.177 Uiso 1 1 calc R U . . .
C31 C 0.6547(12) 0.3635(8) 0.2296(9) 0.113(4) Uani 0.5 1 d . . P A -1
H31A H 0.6184 0.3442 0.1630 0.170 Uiso 0.5 1 calc R U P A -1
H31B H 0.6705 0.3214 0.2760 0.170 Uiso 0.5 1 calc R U P A -1
H31C H 0.7278 0.3889 0.2340 0.170 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.762(6) . ?
S1 C10 1.756(5) . ?
S2 C11 1.726(5) . ?
S2 C12 1.742(6) . ?
O1 C26 1.393(7) . ?
O1 B1 1.460(8) . ?
O2 C25 1.371(7) . ?
O2 B1 1.475(7) . ?
N2 C21 1.347(6) . ?
N2 C19 1.314(6) . ?
N2 B1 1.637(7) . ?
C17 C18 1.396(7) . ?
C17 C16 1.418(7) . ?
C17 C19 1.398(6) . ?
C18 C15 1.398(6) . ?
C18 C20 1.404(7) . ?
C23 C24 1.365(7) . ?
C23 B1 1.590(9) . ?
C23 C22 1.366(7) . ?
C13 C14 1.420(7) . ?
C13 C15 1.352(7) . ?
C13 C12 1.467(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.352(7) . ?
C14 H14 0.9300 . ?
C14 C16 1.358(6) . ?
C15 H15 0.9300 . ?
C8 C6 1.330(7) . ?
C8 C10 1.491(8) . ?
C8 C9 1.432(8) . ?
C16 H16 0.9300 . ?
C24 C24 1.385(11) 2_756 ?
C24 H24 0.9300 . ?
C25 C26 1.371(8) . ?
C25 C27 1.361(8) . ?
C20 H20 0.9300 . ?
C26 C28 1.380(9) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C6 C4 1.434(9) . ?
C4 C5 1.433(9) . ?
C4 C3 1.368(8) . ?
C11 C11 1.325(10) 3_656 ?
C12 C10 1.348(7) . ?
C5 C7 1.361(8) . ?
C5 C2 1.443(10) . ?
C9 H9 0.9300 . ?
C9 C7 1.355(8) . ?
N1 C2 1.294(9) . ?
N1 C1 1.363(10) . ?
C27 H27 0.9300 . ?
C27 C29 1.355(10) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C1 1.372(12) . ?
C28 H28 0.9300 . ?
C28 C30 1.421(10) . ?
C22 C22 1.377(13) 2_756 ?
C22 H22 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.390(11) . ?
C2 H2 0.9300 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C32 C31 1.42(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C29 H29 0.9300 . ?
C1 H1 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C10 S1 C11 95.1(3) . . ?
C11 S2 C12 96.2(3) . . ?
C26 O1 B1 106.0(4) . . ?
C25 O2 B1 106.5(5) . . ?
C21 N2 B1 120.0(4) . . ?
C19 N2 C21 118.4(4) . . ?
C19 N2 B1 120.8(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C19 118.7(4) . . ?
C19 C17 C16 122.2(5) . . ?
C17 C18 C15 119.4(4) . . ?
C17 C18 C20 117.2(4) . . ?
C15 C18 C20 123.4(5) . . ?
C24 C23 B1 121.0(5) . . ?
C24 C23 C22 114.4(6) . . ?
C22 C23 B1 124.2(5) . . ?
C14 C13 C12 120.5(5) . . ?
C15 C13 C14 119.3(4) . . ?
C15 C13 C12 120.2(4) . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C20 123.1(5) . . ?
C20 C21 H21 118.5 . . ?
C13 C14 H14 119.7 . . ?
C16 C14 C13 120.6(5) . . ?
C16 C14 H14 119.7 . . ?
C18 C15 H15 119.2 . . ?
C13 C15 C18 121.5(5) . . ?
C13 C15 H15 119.2 . . ?
C6 C8 C10 121.2(6) . . ?
C6 C8 C9 120.3(6) . . ?
C9 C8 C10 118.5(5) . . ?
C17 C16 H16 120.0 . . ?
C14 C16 C17 120.0(5) . . ?
C14 C16 H16 120.0 . . ?
C23 C24 C24 122.7(3) . 2_756 ?
C23 C24 H24 118.7 . . ?
C24 C24 H24 118.7 2_756 . ?
O2 C25 C26 110.5(6) . . ?
C27 C25 O2 128.2(7) . . ?
C27 C25 C26 121.2(7) . . ?
C18 C20 H20 120.2 . . ?
C21 C20 C18 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C25 C26 O1 110.6(6) . . ?
C25 C26 C28 123.7(7) . . ?
C28 C26 O1 125.6(7) . . ?
N2 C19 C17 122.8(5) . . ?
N2 C19 H19 118.6 . . ?
C17 C19 H19 118.6 . . ?
C8 C6 H6 119.3 . . ?
C8 C6 C4 121.4(7) . . ?
C4 C6 H6 119.3 . . ?
C5 C4 C6 116.3(6) . . ?
C3 C4 C6 125.3(7) . . ?
C3 C4 C5 118.4(7) . . ?
S2 C11 S1 114.5(3) . . ?
C11 C11 S1 121.1(6) 3_656 . ?
C11 C11 S2 124.4(6) 3_656 . ?
C13 C12 S2 113.9(4) . . ?
C10 C12 S2 117.1(4) . . ?
C10 C12 C13 129.0(5) . . ?
C8 C10 S1 114.7(4) . . ?
C12 C10 S1 116.8(4) . . ?
C12 C10 C8 128.5(5) . . ?
C4 C5 C2 117.0(6) . . ?
C7 C5 C4 121.1(7) . . ?
C7 C5 C2 121.9(7) . . ?
C8 C9 H9 120.2 . . ?
C7 C9 C8 119.7(6) . . ?
C7 C9 H9 120.2 . . ?
C2 N1 C1 116.6(8) . . ?
O1 B1 O2 105.8(5) . . ?
O1 B1 N2 106.1(5) . . ?
O1 B1 C23 114.3(4) . . ?
O2 B1 N2 106.9(4) . . ?
O2 B1 C23 115.5(5) . . ?
C23 B1 N2 107.6(5) . . ?
C25 C27 H27 120.9 . . ?
C29 C27 C25 118.2(8) . . ?
C29 C27 H27 120.9 . . ?
C5 C7 H7 119.5 . . ?
C9 C7 C5 121.0(7) . . ?
C9 C7 H7 119.5 . . ?
C4 C3 H3 120.7 . . ?
C4 C3 C1 118.7(8) . . ?
C1 C3 H3 120.7 . . ?
C26 C28 H28 123.1 . . ?
C26 C28 C30 113.7(7) . . ?
C30 C28 H28 123.1 . . ?
C23 C22 C22 122.8(4) . 2_756 ?
C23 C22 H22 118.6 . . ?
C22 C22 H22 118.6 2_756 . ?
C28 C30 H30 119.0 . . ?
C29 C30 C28 121.9(8) . . ?
C29 C30 H30 119.0 . . ?
C5 C2 H2 118.1 . . ?
N1 C2 C5 123.8(8) . . ?
N1 C2 H2 118.1 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 114.3(16) . . ?
C37 C32 C31 124.4(15) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C27 C29 C30 121.2(8) . . ?
C27 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
N1 C1 C3 125.5(8) . . ?
N1 C1 H1 117.3 . . ?
C3 C1 H1 117.3 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
S2 C12 C10 S1 -0.5(6) . . . . ?
S2 C12 C10 C8 176.6(5) . . . . ?
O1 C26 C28 C30 -177.5(6) . . . . ?
O2 C25 C26 O1 0.3(6) . . . . ?
O2 C25 C26 C28 -178.1(5) . . . . ?
O2 C25 C27 C29 177.2(6) . . . . ?
N2 C21 C20 C18 2.0(10) . . . . ?
C17 C18 C15 C13 1.3(9) . . . . ?
C17 C18 C20 C21 -0.1(9) . . . . ?
C18 C17 C16 C14 2.5(9) . . . . ?
C18 C17 C19 N2 2.6(9) . . . . ?
C13 C14 C16 C17 -0.1(10) . . . . ?
C13 C12 C10 S1 177.9(5) . . . . ?
C13 C12 C10 C8 -5.0(10) . . . . ?
C21 N2 C19 C17 -0.9(9) . . . . ?
C21 N2 B1 O1 -149.1(5) . . . . ?
C21 N2 B1 O2 -36.5(7) . . . . ?
C21 N2 B1 C23 88.1(6) . . . . ?
C14 C13 C15 C18 1.2(9) . . . . ?
C14 C13 C12 S2 139.3(5) . . . . ?
C14 C13 C12 C10 -39.1(9) . . . . ?
C15 C18 C20 C21 -179.1(6) . . . . ?
C15 C13 C14 C16 -1.8(9) . . . . ?
C15 C13 C12 S2 -39.7(7) . . . . ?
C15 C13 C12 C10 141.8(6) . . . . ?
C8 C6 C4 C5 2.0(9) . . . . ?
C8 C6 C4 C3 -179.1(6) . . . . ?
C8 C9 C7 C5 2.5(10) . . . . ?
C16 C17 C18 C15 -3.1(9) . . . . ?
C16 C17 C18 C20 177.8(6) . . . . ?
C16 C17 C19 N2 -177.2(6) . . . . ?
C24 C23 B1 O1 76.7(6) . . . . ?
C24 C23 B1 O2 -46.4(7) . . . . ?
C24 C23 B1 N2 -165.7(5) . . . . ?
C24 C23 C22 C22 2.7(14) . . . 2_756 ?
C25 O2 B1 O1 7.3(6) . . . . ?
C25 O2 B1 N2 -105.5(5) . . . . ?
C25 O2 B1 C23 134.8(5) . . . . ?
C25 C26 C28 C30 0.6(10) . . . . ?
C25 C27 C29 C30 0.1(12) . . . . ?
C20 C18 C15 C13 -179.7(6) . . . . ?
C26 O1 B1 O2 -7.0(5) . . . . ?
C26 O1 B1 N2 106.3(5) . . . . ?
C26 O1 B1 C23 -135.2(4) . . . . ?
C26 C25 C27 C29 0.4(10) . . . . ?
C26 C28 C30 C29 -0.2(11) . . . . ?
C19 N2 C21 C20 -1.5(9) . . . . ?
C19 N2 B1 O1 40.8(7) . . . . ?
C19 N2 B1 O2 153.4(5) . . . . ?
C19 N2 B1 C23 -82.0(6) . . . . ?
C19 C17 C18 C15 177.0(5) . . . . ?
C19 C17 C18 C20 -2.1(8) . . . . ?
C19 C17 C16 C14 -177.6(6) . . . . ?
C6 C8 C10 S1 -42.4(7) . . . . ?
C6 C8 C10 C12 140.5(6) . . . . ?
C6 C8 C9 C7 -4.4(9) . . . . ?
C6 C4 C5 C7 -3.9(10) . . . . ?
C6 C4 C5 C2 176.6(6) . . . . ?
C6 C4 C3 C1 -176.7(7) . . . . ?
C4 C5 C7 C9 1.6(10) . . . . ?
C4 C5 C2 N1 0.9(11) . . . . ?
C4 C3 C1 N1 -0.4(14) . . . . ?
C11 S1 C10 C8 -174.5(4) . . . . ?
C11 S1 C10 C12 3.0(5) . . . . ?
C11 S2 C12 C13 179.1(4) . . . . ?
C11 S2 C12 C10 -2.3(5) . . . . ?
C12 S2 C11 S1 4.3(4) . . . . ?
C12 S2 C11 C11 -176.3(7) . . . 3_656 ?
C12 C13 C14 C16 179.1(6) . . . . ?
C12 C13 C15 C18 -179.7(5) . . . . ?
C10 S1 C11 S2 -4.5(4) . . . . ?
C10 S1 C11 C11 176.1(7) . . . 3_656 ?
C10 C8 C6 C4 -179.1(5) . . . . ?
C10 C8 C9 C7 176.6(5) . . . . ?
C5 C4 C3 C1 2.2(11) . . . . ?
C9 C8 C6 C4 2.0(9) . . . . ?
C9 C8 C10 S1 136.6(5) . . . . ?
C9 C8 C10 C12 -40.5(9) . . . . ?
B1 O1 C26 C25 4.4(6) . . . . ?
B1 O1 C26 C28 -177.2(6) . . . . ?
B1 O2 C25 C26 -4.8(6) . . . . ?
B1 O2 C25 C27 178.1(6) . . . . ?
B1 N2 C21 C20 -171.8(6) . . . . ?
B1 N2 C19 C17 169.4(5) . . . . ?
B1 C23 C24 C24 -176.7(6) . . . 2_756 ?
B1 C23 C22 C22 176.2(9) . . . 2_756 ?
C27 C25 C26 O1 177.7(5) . . . . ?
C27 C25 C26 C28 -0.8(10) . . . . ?
C7 C5 C2 N1 -178.6(8) . . . . ?
C3 C4 C5 C7 177.1(6) . . . . ?
C3 C4 C5 C2 -2.4(10) . . . . ?
C28 C30 C29 C27 -0.2(14) . . . . ?
C22 C23 C24 C24 -3.0(10) . . . 2_756 ?
C22 C23 B1 O1 -96.4(7) . . . . ?
C22 C23 B1 O2 140.4(6) . . . . ?
C22 C23 B1 N2 21.1(8) . . . . ?
C2 C5 C7 C9 -178.9(6) . . . . ?
C2 N1 C1 C3 -1.2(15) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C1 N1 C2 C5 0.8(13) . . . . ?
C31 C32 C33 C34 168(2) . . . . ?
C31 C32 C37 C36 -166(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
