# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_CHEM0856
_database_code_depnum_ccdc_archive 'CCDC 2002628'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2022-03-02 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         'C37 H28 B N S3'
_chemical_formula_sum            'C37 H28 B N S3'
_chemical_formula_weight         593.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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                   13.4218(8)
_cell_length_b                   13.8031(8)
_cell_length_c                   17.3437(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.866(4)
_cell_angle_gamma                90
_cell_volume                     3040.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10012
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      68.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    2.430
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_T_max  0.7531
_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      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            33180
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.647
_diffrn_reflns_theta_max         68.715
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5547
_reflns_number_gt                4104
_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 v2019.3-2click4 (Bruker Nano, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_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)+(0.0748P)²+4.8839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5547
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.76692(7) 0.53148(6) 0.42545(5) 0.0341(2) Uani 1 1 d . . . . .
S2 S 0.31070(9) 0.34356(9) 0.24304(8) 0.0552(3) Uani 1 1 d . . . . .
S3 S 0.45728(9) 0.74689(7) 0.39998(7) 0.0432(3) Uani 1 1 d . . . . .
N1 N 0.6394(3) 0.2346(2) 0.25179(19) 0.0361(7) Uani 1 1 d . . . . .
C1 C 0.6310(3) 0.5125(3) 0.3977(2) 0.0311(7) Uani 1 1 d . . . . .
C2 C 0.6060(3) 0.4193(3) 0.3689(2) 0.0335(8) Uani 1 1 d . . . . .
C3 C 0.6952(3) 0.3632(3) 0.3706(2) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.7868(3) 0.4145(2) 0.3981(2) 0.0312(7) Uani 1 1 d . . . . .
C5 C 0.8773(3) 0.3651(3) 0.3854(2) 0.0343(8) Uani 1 1 d . . . . .
C6 C 0.8414(3) 0.2751(3) 0.3467(2) 0.0356(8) Uani 1 1 d . . . . .
C7 C 0.9122(3) 0.2184(3) 0.3236(2) 0.0431(9) Uani 1 1 d . . . . .
H7 H 0.890586 0.157538 0.298133 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0153(3) 0.2506(3) 0.3377(3) 0.0472(10) Uani 1 1 d . . . . .
H8 H 1.062311 0.212640 0.319378 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0497(3) 0.3363(3) 0.3778(3) 0.0439(9) Uani 1 1 d . . . . .
H9 H 1.120827 0.355660 0.388723 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9807(3) 0.3954(3) 0.4026(2) 0.0369(8) Uani 1 1 d . . . . .
H10 H 1.004193 0.454593 0.430455 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6890(3) 0.1642(3) 0.3864(3) 0.0410(9) Uani 1 1 d . . . . .
C12 C 0.7242(4) 0.1361(3) 0.4673(3) 0.0461(10) Uani 1 1 d . . . . .
H12 H 0.779258 0.170785 0.505809 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6774(4) 0.0553(3) 0.4922(3) 0.0524(11) Uani 1 1 d . . . . .
H13 H 0.700833 0.035716 0.547640 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5975(4) 0.0049(3) 0.4359(3) 0.0494(11) Uani 1 1 d . . . . .
H14 H 0.565478 -0.048884 0.452796 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5640(4) 0.0328(3) 0.3544(3) 0.0476(10) Uani 1 1 d . . . . .
H15 H 0.509854 -0.001961 0.315132 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6104(3) 0.1115(3) 0.3319(2) 0.0424(9) Uani 1 1 d . . . . .
C17 C 0.5809(3) 0.1561(3) 0.2492(2) 0.0375(8) Uani 1 1 d . . . . .
C18 C 0.5027(4) 0.1252(3) 0.1802(3) 0.0458(10) Uani 1 1 d . . . . .
H18 H 0.461643 0.069402 0.181365 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4860(4) 0.1778(3) 0.1098(3) 0.0486(10) Uani 1 1 d . . . . .
H19 H 0.434644 0.156508 0.060880 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5436(3) 0.2625(3) 0.1090(3) 0.0424(9) Uani 1 1 d . . . . .
C21 C 0.6229(3) 0.2918(3) 0.1831(2) 0.0391(9) Uani 1 1 d . . . . .
C22 C 0.6798(3) 0.3770(3) 0.1837(3) 0.0412(9) Uani 1 1 d . . . . .
H22 H 0.731784 0.396986 0.232737 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6621(4) 0.4308(3) 0.1161(3) 0.0475(10) Uani 1 1 d . . . . .
H23 H 0.700363 0.489115 0.117997 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5875(4) 0.4013(3) 0.0430(3) 0.0484(10) Uani 1 1 d . . . . .
H24 H 0.577699 0.438794 -0.004866 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5287(4) 0.3202(4) 0.0390(2) 0.0478(10) Uani 1 1 d . . . . .
H25 H 0.477431 0.302285 -0.011013 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4247(3) 0.4109(3) 0.2646(2) 0.0399(9) Uani 1 1 d . . . . .
C27 C 0.4985(3) 0.3786(3) 0.3339(2) 0.0328(8) Uani 1 1 d . . . . .
C28 C 0.4627(3) 0.2966(3) 0.3685(3) 0.0406(9) Uani 1 1 d . . . . .
H28 H 0.505095 0.264259 0.416222 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3626(4) 0.2696(3) 0.3266(3) 0.0509(11) Uani 1 1 d . . . . .
C30 C 0.4325(4) 0.4930(4) 0.2103(3) 0.0561(12) Uani 1 1 d . . . . .
H30A H 0.506690 0.505517 0.217012 0.084 Uiso 1 1 calc R U . . .
H30B H 0.400850 0.551235 0.224922 0.084 Uiso 1 1 calc R U . . .
H30C H 0.394995 0.475903 0.153448 0.084 Uiso 1 1 calc R U . . .
C31 C 0.3015(5) 0.1859(4) 0.3451(5) 0.0805(19) Uani 1 1 d . . . . .
H31A H 0.260284 0.154463 0.294128 0.121 Uiso 1 1 calc R U . . .
H31B H 0.254008 0.209939 0.373450 0.121 Uiso 1 1 calc R U . . .
H31C H 0.350613 0.138927 0.379864 0.121 Uiso 1 1 calc R U . . .
C32 C 0.5696(3) 0.6862(3) 0.3996(2) 0.0355(8) Uani 1 1 d . . . . .
C33 C 0.5577(3) 0.5881(3) 0.4045(2) 0.0319(7) Uani 1 1 d . . . . .
C34 C 0.4564(3) 0.5644(3) 0.4114(2) 0.0346(8) Uani 1 1 d . . . . .
H34 H 0.435857 0.499697 0.417291 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3930(3) 0.6409(3) 0.4088(2) 0.0344(8) Uani 1 1 d . . . . .
C36 C 0.6609(4) 0.7442(3) 0.3928(3) 0.0525(11) Uani 1 1 d . . . . .
H36A H 0.694813 0.709125 0.358845 0.079 Uiso 1 1 calc R U . . .
H36B H 0.711897 0.754330 0.447163 0.079 Uiso 1 1 calc R U . . .
H36C H 0.635687 0.807070 0.367779 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2850(3) 0.6405(3) 0.4140(3) 0.0450(10) Uani 1 1 d . . . . .
H37A H 0.237012 0.672569 0.365879 0.067 Uiso 1 1 calc R U . . .
H37B H 0.284530 0.675132 0.463205 0.067 Uiso 1 1 calc R U . . .
H37C H 0.262059 0.573469 0.416387 0.067 Uiso 1 1 calc R U . . .
B1 B 0.7191(4) 0.2572(3) 0.3409(3) 0.0346(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.727(3) . ?
S1 C1 1.750(4) . ?
S2 C29 1.725(5) . ?
S2 C26 1.725(4) . ?
S3 C32 1.727(4) . ?
S3 C35 1.730(4) . ?
N1 C17 1.329(5) . ?
N1 C21 1.386(5) . ?
N1 B1 1.601(5) . ?
C1 C2 1.381(5) . ?
C1 C33 1.465(5) . ?
C2 C3 1.420(5) . ?
C2 C27 1.483(5) . ?
C3 C4 1.364(5) . ?
C3 B1 1.616(5) . ?
C4 C5 1.470(5) . ?
C5 C10 1.386(5) . ?
C5 C6 1.420(5) . ?
C6 C7 1.387(5) . ?
C6 B1 1.631(6) . ?
C7 C8 1.398(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.376(6) . ?
C11 C12 1.383(6) . ?
C11 B1 1.624(6) . ?
C12 C13 1.414(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.493(6) . ?
C17 C18 1.380(6) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(6) . ?
C19 H19 0.9500 . ?
C20 C25 1.410(6) . ?
C20 C21 1.437(6) . ?
C21 C22 1.400(6) . ?
C22 C23 1.342(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.361(5) . ?
C26 C30 1.498(6) . ?
C27 C28 1.435(5) . ?
C28 C29 1.357(6) . ?
C28 H28 0.9500 . ?
C29 C31 1.510(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.369(5) . ?
C32 C36 1.501(6) . ?
C33 C34 1.439(5) . ?
C34 C35 1.348(5) . ?
C34 H34 0.9500 . ?
C35 C37 1.481(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C4 S1 C1 91.41(17) . . ?
C29 S2 C26 92.8(2) . . ?
C32 S3 C35 92.90(18) . . ?
C17 N1 C21 120.4(4) . . ?
C17 N1 B1 113.2(3) . . ?
C21 N1 B1 126.1(3) . . ?
C2 C1 C33 127.0(3) . . ?
C2 C1 S1 110.4(3) . . ?
C33 C1 S1 122.6(3) . . ?
C1 C2 C3 113.3(3) . . ?
C1 C2 C27 126.3(3) . . ?
C3 C2 C27 120.2(3) . . ?
C4 C3 C2 112.5(3) . . ?
C4 C3 B1 109.5(3) . . ?
C2 C3 B1 137.7(3) . . ?
C3 C4 C5 113.6(3) . . ?
C3 C4 S1 112.3(3) . . ?
C5 C4 S1 133.1(3) . . ?
C10 C5 C6 121.9(4) . . ?
C10 C5 C4 130.2(4) . . ?
C6 C5 C4 107.8(3) . . ?
C7 C6 C5 118.1(4) . . ?
C7 C6 B1 131.8(4) . . ?
C5 C6 B1 110.0(3) . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 118.2(4) . . ?
C5 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 B1 109.9(4) . . ?
C12 C11 B1 131.1(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C11 122.8(4) . . ?
C15 C16 C17 126.7(4) . . ?
C11 C16 C17 110.4(4) . . ?
N1 C17 C18 123.9(4) . . ?
N1 C17 C16 109.5(3) . . ?
C18 C17 C16 126.6(4) . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C25 123.6(4) . . ?
C19 C20 C21 118.4(4) . . ?
C25 C20 C21 117.9(4) . . ?
N1 C21 C22 122.5(4) . . ?
N1 C21 C20 118.3(4) . . ?
C22 C21 C20 119.2(4) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C30 128.6(4) . . ?
C27 C26 S2 110.9(3) . . ?
C30 C26 S2 120.5(3) . . ?
C26 C27 C28 112.4(4) . . ?
C26 C27 C2 124.8(4) . . ?
C28 C27 C2 122.7(3) . . ?
C29 C28 C27 113.6(4) . . ?
C29 C28 H28 123.2 . . ?
C27 C28 H28 123.2 . . ?
C28 C29 C31 127.4(5) . . ?
C28 C29 S2 110.4(3) . . ?
C31 C29 S2 122.2(4) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C36 130.4(4) . . ?
C33 C32 S3 111.1(3) . . ?
C36 C32 S3 118.5(3) . . ?
C32 C33 C34 111.2(3) . . ?
C32 C33 C1 127.2(3) . . ?
C34 C33 C1 121.4(3) . . ?
C35 C34 C33 115.0(3) . . ?
C35 C34 H34 122.5 . . ?
C33 C34 H34 122.5 . . ?
C34 C35 C37 128.0(4) . . ?
C34 C35 S3 109.7(3) . . ?
C37 C35 S3 122.3(3) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 B1 C3 110.2(3) . . ?
N1 B1 C11 97.0(3) . . ?
C3 B1 C11 117.1(3) . . ?
N1 B1 C6 115.7(3) . . ?
C3 B1 C6 98.2(3) . . ?
C11 B1 C6 119.5(3) . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.080


_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_mo_CHEM0466
_database_code_depnum_ccdc_archive 'CCDC 2132802'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H26 B N S3'
_chemical_formula_sum            'C33 H26 B N S3'
_chemical_formula_weight         543.54

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           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                   12.534(12)
_cell_length_b                   17.556(18)
_cell_length_c                   12.832(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.25(2)
_cell_angle_gamma                90
_cell_volume                     2759(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    553
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            26416
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.367
_diffrn_reflns_theta_max         25.134
_diffrn_reflns_theta_full        25.134
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4904
_reflns_number_gt                3512
_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 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0254P)²+3.9915P] 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_number_reflns         4904
_refine_ls_number_parameters     354
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.057
_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 0.40971(6) 0.58884(4) 0.71551(6) 0.0246(2) Uani 1 1 d . . . . .
S2 S 0.68749(7) 0.70175(6) 0.51356(7) 0.0370(2) Uani 1 1 d . . . . .
S3 S 0.25513(7) 0.79226(6) 0.29585(7) 0.0422(3) Uani 1 1 d . . . . .
N1 N 0.0366(4) 0.6608(2) 0.5136(3) 0.0186(11) Uani 0.75(2) 1 d D U P A 1
C21B C 0.0394(12) 0.6624(5) 0.5162(8) 0.0228(14) Uani 0.25(2) 1 d D . P A 2
C1 C 0.2753(2) 0.61074(16) 0.7091(2) 0.0198(7) Uani 1 1 d . . . . .
C2 C 0.2375(2) 0.66381(16) 0.6332(2) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.3176(2) 0.68628(16) 0.5754(2) 0.0204(7) Uani 1 1 d . . . . .
C4 C 0.4162(2) 0.65095(17) 0.6121(2) 0.0230(7) Uani 1 1 d . . . . .
C5 C 0.1941(2) 0.58226(16) 0.7651(2) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.2033(2) 0.52947(17) 0.8458(2) 0.0258(7) Uani 1 1 d . . . . .
H6 H 0.2712 0.5052 0.8734 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1121(3) 0.51216(18) 0.8863(2) 0.0286(8) Uani 1 1 d . . . . .
H7 H 0.1171 0.4755 0.9416 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0147(3) 0.54785(18) 0.8468(2) 0.0303(8) Uani 1 1 d . . . . .
H8 H -0.0472 0.5361 0.8756 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0053(2) 0.60101(17) 0.7650(2) 0.0251(7) Uani 1 1 d . . . . .
H9 H -0.0628 0.6253 0.7386 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0940(2) 0.61870(16) 0.7220(2) 0.0201(7) Uani 1 1 d . . . . .
C11 C 0.0317(2) 0.59650(16) 0.4566(2) 0.0259(7) Uani 1 1 d D U . . .
H11 H 0.0725 0.5533 0.4868 0.031 Uiso 1 1 calc R U . A 1
C12 C -0.0309(3) 0.5920(2) 0.3559(3) 0.0347(8) Uani 1 1 d . . . . .
H12 H -0.0342 0.5461 0.3163 0.042 Uiso 1 1 calc R U . . .
C13 C -0.0894(3) 0.6552(2) 0.3124(3) 0.0361(9) Uani 1 1 d . . . . .
H13 H -0.1334 0.6527 0.2424 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0841(3) 0.72112(19) 0.3695(2) 0.0316(8) Uani 1 1 d . . . . .
H14 H -0.1241 0.7647 0.3397 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0201(2) 0.72378(16) 0.4712(2) 0.0219(7) Uani 1 1 d D U . . .
C16 C 0.0019(2) 0.78575(17) 0.5476(2) 0.0242(7) Uani 1 1 d D . . . .
C17 C -0.0374(3) 0.85954(18) 0.5338(3) 0.0406(9) Uani 1 1 d . . . . .
H17 H -0.0865 0.8744 0.4701 0.049 Uiso 1 1 calc R U . . .
C18 C -0.0032(3) 0.9108(2) 0.6154(3) 0.0532(11) Uani 1 1 d . . . . .
H18 H -0.0278 0.9620 0.6075 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0661(3) 0.8883(2) 0.7078(3) 0.0456(10) Uani 1 1 d . . . . .
H19 H 0.0882 0.9239 0.7641 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1036(3) 0.81464(18) 0.7193(2) 0.0328(8) Uani 1 1 d D . . . .
H20 H 0.1515 0.7996 0.7837 0.039 Uiso 1 1 calc R U . A 1
C21 C 0.0725(6) 0.7623(3) 0.6384(5) 0.0228(14) Uani 0.75(2) 1 d D U P A 1
N1B N 0.0729(11) 0.7650(5) 0.6392(7) 0.0186(11) Uani 0.25(2) 1 d D . P A 2
C22 C 0.2969(3) 0.7180(2) 0.3821(2) 0.0320(8) Uani 1 1 d . . . . .
C23 C 0.2922(2) 0.73773(18) 0.4829(2) 0.0228(7) Uani 1 1 d . . . . .
C24 C 0.2539(2) 0.81381(18) 0.4893(3) 0.0280(8) Uani 1 1 d . . . . .
H24 H 0.2445 0.8363 0.5541 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2323(2) 0.85081(19) 0.3953(3) 0.0331(8) Uani 1 1 d . . . . .
C26 C 0.3292(3) 0.6444(2) 0.3411(3) 0.0541(11) Uani 1 1 d . . . . .
H26A H 0.2885 0.6369 0.2677 0.081 Uiso 1 1 calc R U . . .
H26B H 0.3128 0.6028 0.3861 0.081 Uiso 1 1 calc R U . . .
H26C H 0.4077 0.6450 0.3423 0.081 Uiso 1 1 calc R U . . .
C27 C 0.1935(3) 0.9304(2) 0.3718(3) 0.0495(11) Uani 1 1 d . . . . .
H27A H 0.2521 0.9610 0.3531 0.074 Uiso 1 1 calc R U . . .
H27B H 0.1726 0.9523 0.4349 0.074 Uiso 1 1 calc R U . . .
H27C H 0.1302 0.9304 0.3120 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5680(2) 0.72231(19) 0.5534(2) 0.0284(8) Uani 1 1 d . . . . .
C29 C 0.5196(2) 0.65658(18) 0.5758(2) 0.0242(7) Uani 1 1 d . . . . .
C30 C 0.5816(2) 0.5912(2) 0.5622(2) 0.0302(8) Uani 1 1 d . . . . .
H30 H 0.5595 0.5410 0.5755 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6745(3) 0.6062(2) 0.5289(3) 0.0371(9) Uani 1 1 d . . . . .
C32 C 0.5360(3) 0.8023(2) 0.5634(3) 0.0420(9) Uani 1 1 d . . . . .
H32A H 0.6016 0.8340 0.5820 0.063 Uiso 1 1 calc R U . . .
H32B H 0.4939 0.8065 0.6193 0.063 Uiso 1 1 calc R U . . .
H32C H 0.4912 0.8196 0.4954 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7574(3) 0.5512(2) 0.5057(3) 0.0528(11) Uani 1 1 d . . . . .
H33A H 0.7320 0.4991 0.5126 0.079 Uiso 1 1 calc R U . . .
H33B H 0.8269 0.5592 0.5563 0.079 Uiso 1 1 calc R U . . .
H33C H 0.7676 0.5594 0.4329 0.079 Uiso 1 1 calc R U . . .
B1 B 0.1103(3) 0.67791(16) 0.6301(2) 0.0201(8) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.713(3) . ?
S1 C4 1.733(3) . ?
S2 C31 1.701(4) . ?
S2 C28 1.721(3) . ?
S3 C25 1.710(4) . ?
S3 C22 1.719(4) . ?
N1 C11 1.338(5) . ?
N1 C15 1.364(5) . ?
N1 B1 1.611(6) . ?
C21B C15 1.367(7) . ?
C21B C11 1.379(7) . ?
C21B B1 1.565(7) . ?
C1 C2 1.358(4) . ?
C1 C5 1.454(4) . ?
C2 C3 1.423(4) . ?
C2 B1 1.607(5) . ?
C3 C4 1.374(4) . ?
C3 C23 1.472(4) . ?
C4 C29 1.470(4) . ?
C5 C6 1.376(4) . ?
C5 C10 1.412(4) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 B1 1.617(4) . ?
C11 C12 1.364(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.451(4) . ?
C16 N1B 1.365(6) . ?
C16 C21 1.368(6) . ?
C16 C17 1.384(4) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 N1B 1.340(6) . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C21 B1 1.565(7) . ?
N1B B1 1.611(6) . ?
C22 C23 1.352(4) . ?
C22 C26 1.483(5) . ?
C23 C24 1.427(5) . ?
C24 C25 1.346(4) . ?
C24 H24 0.9500 . ?
C25 C27 1.489(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.362(4) . ?
C28 C32 1.473(5) . ?
C29 C30 1.418(4) . ?
C30 C31 1.350(5) . ?
C30 H30 0.9500 . ?
C31 C33 1.493(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C1 S1 C4 91.59(14) . . ?
C31 S2 C28 93.56(16) . . ?
C25 S3 C22 92.96(17) . . ?
C11 N1 C15 120.4(4) . . ?
C11 N1 B1 128.0(3) . . ?
C15 N1 B1 111.5(3) . . ?
C15 C21B C11 117.4(6) . . ?
C15 C21B B1 114.1(5) . . ?
C11 C21B B1 128.6(6) . . ?
C2 C1 C5 114.6(3) . . ?
C2 C1 S1 112.2(2) . . ?
C5 C1 S1 133.1(2) . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 B1 108.4(2) . . ?
C3 C2 B1 138.6(3) . . ?
C4 C3 C2 112.3(3) . . ?
C4 C3 C23 125.3(3) . . ?
C2 C3 C23 122.3(3) . . ?
C3 C4 C29 130.6(3) . . ?
C3 C4 S1 111.2(2) . . ?
C29 C4 S1 118.2(2) . . ?
C6 C5 C10 121.7(3) . . ?
C6 C5 C1 130.4(3) . . ?
C10 C5 C1 107.9(2) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 117.8(3) . . ?
C9 C10 B1 132.4(3) . . ?
C5 C10 B1 109.8(2) . . ?
N1 C11 C12 121.1(3) . . ?
C12 C11 C21B 122.1(4) . . ?
N1 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 119.9(3) . . ?
C21B C15 C14 121.9(4) . . ?
N1 C15 C16 109.3(3) . . ?
C21B C15 C16 107.3(4) . . ?
C14 C15 C16 130.8(3) . . ?
N1B C16 C17 120.6(4) . . ?
C21 C16 C17 122.6(4) . . ?
N1B C16 C15 112.2(3) . . ?
C21 C16 C15 110.2(3) . . ?
C17 C16 C15 127.2(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N1B C20 C19 119.6(4) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.9(4) . . ?
C16 C21 B1 112.2(4) . . ?
C20 C21 B1 129.8(4) . . ?
C20 N1B C16 121.1(5) . . ?
C20 N1B B1 129.2(5) . . ?
C16 N1B B1 109.7(4) . . ?
C23 C22 C26 129.3(3) . . ?
C23 C22 S3 110.6(3) . . ?
C26 C22 S3 120.0(3) . . ?
C22 C23 C24 112.2(3) . . ?
C22 C23 C3 124.6(3) . . ?
C24 C23 C3 123.1(3) . . ?
C25 C24 C23 114.0(3) . . ?
C25 C24 H24 123.0 . . ?
C23 C24 H24 123.0 . . ?
C24 C25 C27 129.0(3) . . ?
C24 C25 S3 110.2(3) . . ?
C27 C25 S3 120.8(3) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C32 130.4(3) . . ?
C29 C28 S2 109.9(2) . . ?
C32 C28 S2 119.7(2) . . ?
C28 C29 C30 112.3(3) . . ?
C28 C29 C4 125.8(3) . . ?
C30 C29 C4 121.8(3) . . ?
C31 C30 C29 114.4(3) . . ?
C31 C30 H30 122.8 . . ?
C29 C30 H30 122.8 . . ?
C30 C31 C33 128.4(4) . . ?
C30 C31 S2 109.8(3) . . ?
C33 C31 S2 121.8(3) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21B B1 C2 111.1(6) . . ?
C21 B1 C2 117.2(4) . . ?
C21 B1 N1 96.8(2) . . ?
C2 B1 N1 111.3(3) . . ?
C21B B1 N1B 96.7(2) . . ?
C2 B1 N1B 116.5(6) . . ?
C21B B1 C10 115.8(6) . . ?
C21 B1 C10 118.2(3) . . ?
C2 B1 C10 99.3(2) . . ?
N1 B1 C10 114.9(3) . . ?
N1B B1 C10 118.3(6) . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.070

