# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2018134'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H22 B10 S2'
_chemical_formula_weight         374.54

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   20.2845(9)
_cell_length_b                   11.9988(6)
_cell_length_c                   8.4540(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2057.62(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    203
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.256
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20757
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_full        25.242
_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 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1910
_reflns_number_gt                1690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0739P)²+0.5942P] 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 724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1910
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_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
C1 C 0.0000 0.3453(4) 0.1286(6) 0.0482(12) Uani 1 2 d S T P . .
H1 H 0.0000 0.4352 0.1032 0.058 Uiso 1 2 calc R U P . .
C2 C 0.0000 0.2557(4) -0.0177(6) 0.0550(13) Uani 1 2 d S T P . .
C11 C 0.0000 0.2994(6) -0.1841(6) 0.082(2) Uani 1 2 d S T P . .
H11A H 0.0000 0.2381 -0.2570 0.124 Uiso 1 2 calc R U P . .
H11B H -0.0386 0.3441 -0.2008 0.124 Uiso 0.5 1 calc R U P . .
H11C H 0.0386 0.3441 -0.2008 0.124 Uiso 0.5 1 calc R U P . .
C12 C 0.1679(2) 0.3980(3) 0.3475(5) 0.0610(10) Uani 1 1 d . . . . .
C13 C 0.1907(2) 0.4846(4) 0.2563(6) 0.0790(14) Uani 1 1 d . . . . .
H13A H 0.1621 0.5422 0.2298 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2543(3) 0.4888(7) 0.2034(8) 0.105(2) Uani 1 1 d . . . . .
H14A H 0.2689 0.5497 0.1451 0.125 Uiso 1 1 calc R U . . .
C15 C 0.2954(3) 0.4049(6) 0.2358(9) 0.106(2) Uani 1 1 d . . . . .
H15A H 0.3384 0.4073 0.1979 0.128 Uiso 1 1 calc R U . . .
C16 C 0.2756(3) 0.3171(5) 0.3225(10) 0.113(2) Uani 1 1 d . . . . .
H16A H 0.3048 0.2590 0.3428 0.135 Uiso 1 1 calc R U . . .
C17 C 0.2105(3) 0.3126(4) 0.3832(7) 0.0911(18) Uani 1 1 d . . . . .
H17A H 0.1969 0.2531 0.4459 0.109 Uiso 1 1 calc R U . . .
S1 S 0.08539(6) 0.40031(9) 0.41963(16) 0.0724(4) Uani 1 1 d . . . . .
B3 B 0.0702(2) 0.2748(3) 0.0918(5) 0.0548(10) Uani 1 1 d . . . . .
H3 H 0.1154 0.3132 0.0451 0.066 Uiso 1 1 calc R U . . .
B4 B 0.0439(2) 0.2984(3) 0.2903(5) 0.0497(9) Uani 1 1 d . . . . .
B5 B 0.0437(2) 0.1398(3) 0.0353(5) 0.0515(10) Uani 1 1 d . . . . .
H5 H 0.0723 0.0886 -0.0480 0.062 Uiso 1 1 calc R U . . .
B6 B 0.0710(2) 0.1638(4) 0.2308(5) 0.0552(10) Uani 1 1 d . . . . .
H6 H 0.1173 0.1280 0.2759 0.066 Uiso 1 1 calc R U . . .
B7 B 0.0000 0.1776(5) 0.3528(8) 0.0537(14) Uani 1 2 d S T P . .
H7 H 0.0000 0.1502 0.4769 0.064 Uiso 1 2 calc R U P . .
B8 B 0.0000 0.0806(5) 0.1933(8) 0.0555(15) Uani 1 2 d S T P . .
H8 H 0.0000 -0.0099 0.2137 0.067 Uiso 1 2 calc R U P . .


_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
C1 C2 1.639(6) . ?
C1 B3 1.685(5) 4 ?
C1 B3 1.685(5) . ?
C1 B4 1.726(6) 4 ?
C1 B4 1.726(6) . ?
C2 C11 1.502(8) . ?
C2 B5 1.708(6) 4 ?
C2 B5 1.708(6) . ?
C2 B3 1.713(5) . ?
C2 B3 1.713(5) 4 ?
C12 C17 1.374(6) . ?
C12 C13 1.375(6) . ?
C12 S1 1.782(5) . ?
C13 C14 1.366(8) . ?
C14 C15 1.335(10) . ?
C15 C16 1.345(10) . ?
C16 C17 1.418(10) . ?
S1 B4 1.843(4) . ?
B3 B5 1.773(5) . ?
B3 B6 1.777(6) . ?
B3 B4 1.782(6) . ?
B4 B6 1.779(6) . ?
B4 B7 1.782(6) . ?
B4 B4 1.783(9) 4 ?
B5 B8 1.753(7) . ?
B5 B6 1.767(6) . ?
B5 B5 1.771(9) 4 ?
B6 B7 1.780(6) . ?
B6 B8 1.781(6) . ?
B7 B6 1.780(6) 4 ?
B7 B8 1.781(8) . ?
B7 B4 1.782(6) 4 ?
B8 B5 1.753(7) 4 ?
B8 B6 1.781(6) 4 ?

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 C1 B3 62.0(2) . 4 ?
C2 C1 B3 62.0(2) . . ?
B3 C1 B3 115.3(4) 4 . ?
C2 C1 B4 112.5(3) . 4 ?
B3 C1 B4 63.0(2) 4 4 ?
B3 C1 B4 114.7(3) . 4 ?
C2 C1 B4 112.5(3) . . ?
B3 C1 B4 114.7(3) 4 . ?
B3 C1 B4 63.0(2) . . ?
B4 C1 B4 62.2(3) 4 . ?
C11 C2 C1 118.5(5) . . ?
C11 C2 B5 122.0(4) . 4 ?
C1 C2 B5 109.7(3) . 4 ?
C11 C2 B5 122.0(4) . . ?
C1 C2 B5 109.7(3) . . ?
B5 C2 B5 62.5(3) 4 . ?
C11 C2 B3 117.3(3) . . ?
C1 C2 B3 60.3(2) . . ?
B5 C2 B3 113.5(4) 4 . ?
B5 C2 B3 62.4(2) . . ?
C11 C2 B3 117.3(3) . 4 ?
C1 C2 B3 60.3(2) . 4 ?
B5 C2 B3 62.4(2) 4 4 ?
B5 C2 B3 113.5(4) . 4 ?
B3 C2 B3 112.3(4) . 4 ?
C17 C12 C13 118.4(5) . . ?
C17 C12 S1 121.8(4) . . ?
C13 C12 S1 119.8(3) . . ?
C14 C13 C12 121.9(5) . . ?
C15 C14 C13 119.7(6) . . ?
C14 C15 C16 121.0(6) . . ?
C15 C16 C17 120.4(6) . . ?
C12 C17 C16 118.5(6) . . ?
C12 S1 B4 102.40(19) . . ?
C1 B3 C2 57.7(3) . . ?
C1 B3 B5 104.6(3) . . ?
C2 B3 B5 58.7(3) . . ?
C1 B3 B6 105.2(3) . . ?
C2 B3 B6 105.4(3) . . ?
B5 B3 B6 59.7(2) . . ?
C1 B3 B4 59.6(3) . . ?
C2 B3 B4 106.4(3) . . ?
B5 B3 B4 108.0(3) . . ?
B6 B3 B4 60.0(2) . . ?
C1 B4 B6 103.4(3) . . ?
C1 B4 B7 104.0(3) . . ?
B6 B4 B7 60.0(2) . . ?
C1 B4 B3 57.4(2) . . ?
B6 B4 B3 59.9(2) . . ?
B7 B4 B3 107.4(3) . . ?
C1 B4 B4 58.91(17) . 4 ?
B6 B4 B4 108.0(2) . 4 ?
B7 B4 B4 59.97(16) . 4 ?
B3 B4 B4 107.4(2) . 4 ?
C1 B4 S1 119.3(3) . . ?
B6 B4 S1 129.0(3) . . ?
B7 B4 S1 126.3(3) . . ?
B3 B4 S1 121.8(3) . . ?
B4 B4 S1 117.13(14) 4 . ?
C2 B5 B8 105.5(3) . . ?
C2 B5 B6 106.0(3) . . ?
B8 B5 B6 60.8(3) . . ?
C2 B5 B5 58.77(17) . 4 ?
B8 B5 B5 59.65(18) . 4 ?
B6 B5 B5 108.3(2) . 4 ?
C2 B5 B3 58.9(2) . . ?
B8 B5 B3 108.5(3) . . ?
B6 B5 B3 60.2(2) . . ?
B5 B5 B3 107.7(2) 4 . ?
B5 B6 B3 60.0(2) . . ?
B5 B6 B4 108.4(3) . . ?
B3 B6 B4 60.2(2) . . ?
B5 B6 B7 107.6(3) . . ?
B3 B6 B7 107.8(3) . . ?
B4 B6 B7 60.1(3) . . ?
B5 B6 B8 59.2(3) . . ?
B3 B6 B8 107.1(3) . . ?
B4 B6 B8 108.0(3) . . ?
B7 B6 B8 60.0(3) . . ?
B6 B7 B6 108.1(4) . 4 ?
B6 B7 B8 60.0(2) . . ?
B6 B7 B8 60.0(2) 4 . ?
B6 B7 B4 108.0(4) . 4 ?
B6 B7 B4 59.9(2) 4 4 ?
B8 B7 B4 107.9(4) . 4 ?
B6 B7 B4 59.9(2) . . ?
B6 B7 B4 108.0(4) 4 . ?
B8 B7 B4 107.9(4) . . ?
B4 B7 B4 60.0(3) 4 . ?
B5 B8 B5 60.7(4) 4 . ?
B5 B8 B6 108.5(4) 4 . ?
B5 B8 B6 60.0(2) . . ?
B5 B8 B6 60.0(2) 4 4 ?
B5 B8 B6 108.5(4) . 4 ?
B6 B8 B6 108.0(4) . 4 ?
B5 B8 B7 108.2(3) 4 . ?
B5 B8 B7 108.2(3) . . ?
B6 B8 B7 59.9(2) . . ?
B6 B8 B7 59.9(2) 4 . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.111

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3j
_database_code_depnum_ccdc_archive 'CCDC 2018137'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 B10 F2 S2'
_chemical_formula_weight         410.53

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   19.7267(10)
_cell_length_b                   12.6094(7)
_cell_length_c                   8.4090(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2091.67(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    122
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.271
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19194
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         25.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             1779
_reflns_number_gt                1447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.810

_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0616P)²+0.9328P] 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     SHELXL
_refine_ls_extinction_coef       0.0048(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 538 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1779
_refine_ls_number_parameters     140
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.08844(6) 0.10622(9) 0.30653(19) 0.0726(4) Uani 1 1 d . . . . .
F1 F 0.32237(16) 0.2447(3) 0.4607(6) 0.1173(14) Uani 1 1 d . . . . .
C1 C 0.0000 0.1583(4) 0.5981(7) 0.0522(14) Uani 1 2 d S T P . .
H1 H 0.0000 0.0728 0.6239 0.063 Uiso 1 2 calc R U P . .
C2 C 0.0000 0.2434(5) 0.7449(8) 0.0580(15) Uani 1 2 d S T P . .
C11 C 0.0000 0.2003(6) 0.9115(9) 0.079(2) Uani 1 2 d S T P . .
H11A H 0.0000 0.2581 0.9859 0.118 Uiso 1 2 calc R U P . .
H11B H -0.0397 0.1577 0.9276 0.118 Uiso 0.5 1 calc R U P . .
H11C H 0.0397 0.1577 0.9276 0.118 Uiso 0.5 1 calc R U P . .
C12 C 0.1695(2) 0.0959(3) 0.3961(6) 0.0585(11) Uani 1 1 d . . . . .
C13 C 0.1877(2) 0.0028(4) 0.4697(7) 0.0763(15) Uani 1 1 d . . . . .
H13A H 0.1570 -0.0531 0.4733 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2509(3) -0.0093(6) 0.5383(8) 0.0927(18) Uani 1 1 d . . . . .
H14A H 0.2628 -0.0732 0.5861 0.111 Uiso 1 1 calc R U . . .
C15 C 0.2956(3) 0.0725(5) 0.5354(8) 0.0867(17) Uani 1 1 d . . . . .
H15A H 0.3378 0.0664 0.5840 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2776(2) 0.1636(4) 0.4602(7) 0.0738(14) Uani 1 1 d . . . . .
C17 C 0.2167(2) 0.1780(3) 0.3893(6) 0.0668(13) Uani 1 1 d . . . . .
H17A H 0.2066 0.2411 0.3373 0.080 Uiso 1 1 calc R U . . .
B3 B 0.0730(2) 0.2260(4) 0.6343(7) 0.0571(12) Uani 1 1 d . . . . .
H3 H 0.1200 0.1902 0.6802 0.068 Uiso 1 1 calc R U . . .
B4 B 0.0453(2) 0.2029(4) 0.4367(6) 0.0530(11) Uani 1 1 d . . . . .
B5 B 0.0455(2) 0.3539(4) 0.6935(7) 0.0574(12) Uani 1 1 d . . . . .
H5 H 0.0750 0.4021 0.7776 0.069 Uiso 1 1 calc R U . . .
B6 B 0.0728(3) 0.3310(4) 0.4958(7) 0.0594(13) Uani 1 1 d . . . . .
H6 H 0.1202 0.3652 0.4496 0.071 Uiso 1 1 calc R U . . .
B7 B 0.0000 0.3182(5) 0.3740(10) 0.0612(18) Uani 1 2 d S T P . .
H7 H 0.0000 0.3445 0.2493 0.073 Uiso 1 2 calc R U P . .
B8 B 0.0000 0.4103(5) 0.5346(10) 0.0621(19) Uani 1 2 d S T P . .
H8 H 0.0000 0.4966 0.5148 0.074 Uiso 1 2 calc R U P . .


_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 C12 1.773(5) . ?
S1 B4 1.846(5) . ?
F1 C16 1.351(6) . ?
C1 C2 1.636(8) . ?
C1 B3 1.702(6) . ?
C1 B3 1.702(6) 4 ?
C1 B4 1.719(7) . ?
C1 B4 1.719(7) 4 ?
C2 C11 1.503(10) . ?
C2 B5 1.713(7) 4 ?
C2 B5 1.713(7) . ?
C2 B3 1.729(6) . ?
C2 B3 1.729(6) 4 ?
C12 C13 1.376(7) . ?
C12 C17 1.393(6) . ?
C13 C14 1.382(7) . ?
C14 C15 1.357(8) . ?
C15 C16 1.359(8) . ?
C16 C17 1.353(7) . ?
B3 B6 1.763(8) . ?
B3 B5 1.773(7) . ?
B3 B4 1.774(8) . ?
B4 B6 1.775(7) . ?
B4 B4 1.786(9) 4 ?
B4 B7 1.786(8) . ?
B5 B8 1.760(9) . ?
B5 B6 1.772(8) . ?
B5 B5 1.794(9) 4 ?
B6 B7 1.771(7) . ?
B6 B8 1.781(6) . ?
B7 B6 1.771(7) 4 ?
B7 B8 1.782(10) . ?
B7 B4 1.786(8) 4 ?
B8 B5 1.760(9) 4 ?
B8 B6 1.781(6) 4 ?

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
C12 S1 B4 102.3(2) . . ?
C2 C1 B3 62.3(2) . . ?
C2 C1 B3 62.3(2) . 4 ?
B3 C1 B3 115.6(5) . 4 ?
C2 C1 B4 112.4(4) . . ?
B3 C1 B4 62.5(3) . . ?
B3 C1 B4 114.7(4) 4 . ?
C2 C1 B4 112.4(4) . 4 ?
B3 C1 B4 114.7(4) . 4 ?
B3 C1 B4 62.5(3) 4 4 ?
B4 C1 B4 62.6(4) . 4 ?
C11 C2 C1 117.8(5) . . ?
C11 C2 B5 122.0(4) . 4 ?
C1 C2 B5 110.1(4) . 4 ?
C11 C2 B5 122.0(4) . . ?
C1 C2 B5 110.1(4) . . ?
B5 C2 B5 63.2(4) 4 . ?
C11 C2 B3 117.1(3) . . ?
C1 C2 B3 60.7(3) . . ?
B5 C2 B3 113.8(4) 4 . ?
B5 C2 B3 62.0(3) . . ?
C11 C2 B3 117.1(3) . 4 ?
C1 C2 B3 60.7(3) . 4 ?
B5 C2 B3 62.0(3) 4 4 ?
B5 C2 B3 113.8(4) . 4 ?
B3 C2 B3 112.9(5) . 4 ?
C13 C12 C17 118.6(4) . . ?
C13 C12 S1 119.3(4) . . ?
C17 C12 S1 122.1(4) . . ?
C12 C13 C14 121.1(5) . . ?
C15 C14 C13 119.7(6) . . ?
C14 C15 C16 118.7(5) . . ?
F1 C16 C17 118.7(5) . . ?
F1 C16 C15 117.8(5) . . ?
C17 C16 C15 123.4(5) . . ?
C16 C17 C12 118.4(4) . . ?
C1 B3 C2 56.9(3) . . ?
C1 B3 B6 104.8(4) . . ?
C2 B3 B6 105.0(4) . . ?
C1 B3 B5 104.3(3) . . ?
C2 B3 B5 58.5(3) . . ?
B6 B3 B5 60.1(3) . . ?
C1 B3 B4 59.2(3) . . ?
C2 B3 B4 105.5(3) . . ?
B6 B3 B4 60.2(3) . . ?
B5 B3 B4 108.5(4) . . ?
C1 B4 B3 58.3(3) . . ?
C1 B4 B6 103.6(4) . . ?
B3 B4 B6 59.6(3) . . ?
C1 B4 B4 58.7(2) . 4 ?
B3 B4 B4 108.0(2) . 4 ?
B6 B4 B4 107.8(2) . 4 ?
C1 B4 B7 103.9(3) . . ?
B3 B4 B7 107.3(4) . . ?
B6 B4 B7 59.7(3) . . ?
B4 B4 B7 60.00(19) 4 . ?
C1 B4 S1 119.5(3) . . ?
B3 B4 S1 121.4(3) . . ?
B6 B4 S1 128.7(3) . . ?
B4 B4 S1 117.46(15) 4 . ?
B7 B4 S1 126.4(4) . . ?
C2 B5 B8 104.7(3) . . ?
C2 B5 B6 105.3(4) . . ?
B8 B5 B6 60.6(3) . . ?
C2 B5 B3 59.4(3) . . ?
B8 B5 B3 108.1(4) . . ?
B6 B5 B3 59.7(3) . . ?
C2 B5 B5 58.4(2) . 4 ?
B8 B5 B5 59.4(2) . 4 ?
B6 B5 B5 107.7(2) . 4 ?
B3 B5 B5 107.9(2) . 4 ?
B3 B6 B7 108.4(4) . . ?
B3 B6 B5 60.2(3) . . ?
B7 B6 B5 108.1(4) . . ?
B3 B6 B4 60.2(3) . . ?
B7 B6 B4 60.5(3) . . ?
B5 B6 B4 108.5(4) . . ?
B3 B6 B8 107.6(4) . . ?
B7 B6 B8 60.2(3) . . ?
B5 B6 B8 59.4(4) . . ?
B4 B6 B8 108.4(4) . . ?
B6 B7 B6 108.4(6) . 4 ?
B6 B7 B8 60.2(3) . . ?
B6 B7 B8 60.2(3) 4 . ?
B6 B7 B4 108.0(5) . 4 ?
B6 B7 B4 59.9(3) 4 4 ?
B8 B7 B4 107.9(5) . 4 ?
B6 B7 B4 59.9(3) . . ?
B6 B7 B4 108.0(5) 4 . ?
B8 B7 B4 107.9(5) . . ?
B4 B7 B4 60.0(4) 4 . ?
B5 B8 B5 61.3(4) 4 . ?
B5 B8 B6 60.1(3) 4 4 ?
B5 B8 B6 108.9(4) . 4 ?
B5 B8 B6 108.9(4) 4 . ?
B5 B8 B6 60.1(3) . . ?
B6 B8 B6 107.5(5) 4 . ?
B5 B8 B7 108.2(4) 4 . ?
B5 B8 B7 108.2(4) . . ?
B6 B8 B7 59.6(3) 4 . ?
B6 B8 B7 59.6(3) . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3q
_database_code_depnum_ccdc_archive 'CCDC 2018138'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H18 B10 S2'
_chemical_formula_weight         250.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   8.4713(4)
_cell_length_b                   13.2354(7)
_cell_length_c                   12.3156(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1380.84(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    468
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.347
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8311
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1294
_reflns_number_gt                1155
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0635P)²+0.7012P] 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         1294
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.06739(6) 0.61907(4) 0.34830(4) 0.0472(2) Uani 1 1 d . . . . .
B3 B 0.4015(2) 0.64126(16) 0.46308(18) 0.0359(5) Uani 1 1 d . . . . .
H3 H 0.4465 0.5716 0.4254 0.043 Uiso 1 1 calc R U . . .
B4 B 0.2028(2) 0.68245(14) 0.44295(16) 0.0308(4) Uani 1 1 d . . . . .
B5 B 0.4637(2) 0.68290(17) 0.59316(18) 0.0388(5) Uani 1 1 d . . . . .
H5 H 0.5492 0.6393 0.6413 0.047 Uiso 1 1 calc R U . . .
B6 B 0.2670(2) 0.64082(16) 0.57308(17) 0.0371(5) Uani 1 1 d . . . . .
H6 H 0.2235 0.5698 0.6084 0.044 Uiso 1 1 calc R U . . .
B7 B 0.1449(3) 0.7500 0.5623(2) 0.0350(6) Uani 1 2 d S T P . .
H7 H 0.0222 0.7500 0.5914 0.042 Uiso 1 2 calc R U P . .
B8 B 0.3058(4) 0.7500 0.6546(2) 0.0403(7) Uani 1 2 d S T P . .
H8 H 0.2875 0.7500 0.7431 0.048 Uiso 1 2 calc R U P . .
C1 C 0.3622(3) 0.7500 0.39474(19) 0.0303(5) Uani 1 2 d S T P . .
H1 H 0.3846 0.7500 0.3068 0.036 Uiso 1 2 calc R U P . .
C2 C 0.5110(3) 0.7500 0.4800(2) 0.0353(6) Uani 1 2 d S T P . .
C11 C 0.6775(3) 0.7500 0.4339(3) 0.0563(8) Uani 1 2 d S T P . .
H11A H 0.7524 0.7500 0.4924 0.084 Uiso 1 2 calc R U P . .
H11B H 0.6926 0.6908 0.3901 0.084 Uiso 0.5 1 calc R U P . .
H11C H 0.6926 0.8092 0.3901 0.084 Uiso 0.5 1 calc R U P . .
C12 C 0.1317(3) 0.48986(18) 0.3506(2) 0.0670(7) Uani 1 1 d . . . . .
H12A H 0.0667 0.4505 0.3027 0.100 Uiso 1 1 calc R U . . .
H12B H 0.2396 0.4861 0.3271 0.100 Uiso 1 1 calc R U . . .
H12C H 0.1233 0.4638 0.4231 0.100 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 C12 1.795(2) . ?
S1 B4 1.8382(19) . ?
B3 C1 1.700(2) . ?
B3 C2 1.724(2) . ?
B3 B6 1.770(3) . ?
B3 B5 1.774(3) . ?
B3 B4 1.787(3) . ?
B4 C1 1.725(3) . ?
B4 B6 1.780(3) . ?
B4 B4 1.788(4) 7_575 ?
B4 B7 1.789(3) . ?
B5 C2 1.701(3) . ?
B5 B6 1.774(3) . ?
B5 B8 1.775(3) . ?
B5 B5 1.776(4) 7_575 ?
B6 B7 1.782(3) . ?
B6 B8 1.790(3) . ?
B7 B8 1.775(4) . ?
B7 B6 1.782(3) 7_575 ?
B7 B4 1.789(3) 7_575 ?
B8 B5 1.775(3) 7_575 ?
B8 B6 1.790(3) 7_575 ?
C1 C2 1.640(3) . ?
C1 B3 1.700(2) 7_575 ?
C1 B4 1.725(3) 7_575 ?
C2 C11 1.521(4) . ?
C2 B5 1.701(3) 7_575 ?
C2 B3 1.724(2) 7_575 ?

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
C12 S1 B4 103.61(10) . . ?
C1 B3 C2 57.22(12) . . ?
C1 B3 B6 104.81(15) . . ?
C2 B3 B6 104.86(16) . . ?
C1 B3 B5 104.02(15) . . ?
C2 B3 B5 58.15(13) . . ?
B6 B3 B5 60.06(12) . . ?
C1 B3 B4 59.24(12) . . ?
C2 B3 B4 105.58(14) . . ?
B6 B3 B4 60.05(11) . . ?
B5 B3 B4 108.07(14) . . ?
C1 B4 B6 103.37(14) . . ?
C1 B4 B3 57.88(10) . . ?
B6 B4 B3 59.52(11) . . ?
C1 B4 B4 58.78(7) . 7_575 ?
B6 B4 B4 108.03(9) . 7_575 ?
B3 B4 B4 107.76(9) . 7_575 ?
C1 B4 B7 103.79(13) . . ?
B6 B4 B7 59.91(12) . . ?
B3 B4 B7 107.26(15) . . ?
B4 B4 B7 60.01(7) 7_575 . ?
C1 B4 S1 120.46(14) . . ?
B6 B4 S1 128.35(13) . . ?
B3 B4 S1 122.47(12) . . ?
B4 B4 S1 117.15(6) 7_575 . ?
B7 B4 S1 125.31(14) . . ?
C2 B5 B6 105.72(15) . . ?
C2 B5 B3 59.47(12) . . ?
B6 B5 B3 59.86(12) . . ?
C2 B5 B8 105.41(15) . . ?
B6 B5 B8 60.59(12) . . ?
B3 B5 B8 108.48(16) . . ?
C2 B5 B5 58.52(9) . 7_575 ?
B6 B5 B5 108.30(10) . 7_575 ?
B3 B5 B5 108.10(10) . 7_575 ?
B8 B5 B5 59.97(9) . 7_575 ?
B3 B6 B5 60.08(12) . . ?
B3 B6 B4 60.43(11) . . ?
B5 B6 B4 108.38(14) . . ?
B3 B6 B7 108.29(16) . . ?
B5 B6 B7 107.51(15) . . ?
B4 B6 B7 60.30(13) . . ?
B3 B6 B8 107.97(17) . . ?
B5 B6 B8 59.74(14) . . ?
B4 B6 B8 108.14(14) . . ?
B7 B6 B8 59.58(14) . . ?
B8 B7 B6 60.44(11) . . ?
B8 B7 B6 60.44(11) . 7_575 ?
B6 B7 B6 108.4(2) . 7_575 ?
B8 B7 B4 108.42(17) . 7_575 ?
B6 B7 B4 107.90(17) . 7_575 ?
B6 B7 B4 59.79(11) 7_575 7_575 ?
B8 B7 B4 108.42(17) . . ?
B6 B7 B4 59.79(11) . . ?
B6 B7 B4 107.90(17) 7_575 . ?
B4 B7 B4 59.97(15) 7_575 . ?
B7 B8 B5 107.77(17) . 7_575 ?
B7 B8 B5 107.77(17) . . ?
B5 B8 B5 60.05(18) 7_575 . ?
B7 B8 B6 59.98(11) . 7_575 ?
B5 B8 B6 59.67(12) 7_575 7_575 ?
B5 B8 B6 107.63(18) . 7_575 ?
B7 B8 B6 59.98(11) . . ?
B5 B8 B6 107.63(18) 7_575 . ?
B5 B8 B6 59.67(12) . . ?
B6 B8 B6 107.6(2) 7_575 . ?
C2 C1 B3 62.14(10) . 7_575 ?
C2 C1 B3 62.14(10) . . ?
B3 C1 B3 115.7(2) 7_575 . ?
C2 C1 B4 112.40(16) . . ?
B3 C1 B4 114.94(16) 7_575 . ?
B3 C1 B4 62.88(10) . . ?
C2 C1 B4 112.40(16) . 7_575 ?
B3 C1 B4 62.88(10) 7_575 7_575 ?
B3 C1 B4 114.94(16) . 7_575 ?
B4 C1 B4 62.44(15) . 7_575 ?
C11 C2 C1 118.3(2) . . ?
C11 C2 B5 121.63(18) . 7_575 ?
C1 C2 B5 110.10(16) . 7_575 ?
C11 C2 B5 121.63(18) . . ?
C1 C2 B5 110.10(16) . . ?
B5 C2 B5 62.97(18) 7_575 . ?
C11 C2 B3 116.98(12) . 7_575 ?
C1 C2 B3 60.64(10) . 7_575 ?
B5 C2 B3 62.39(11) 7_575 7_575 ?
B5 C2 B3 114.09(17) . 7_575 ?
C11 C2 B3 116.98(12) . . ?
C1 C2 B3 60.64(10) . . ?
B5 C2 B3 114.09(17) 7_575 . ?
B5 C2 B3 62.39(11) . . ?
B3 C2 B3 113.14(19) 7_575 . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.050

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 2018135'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 B10 Cl2 S2'
_chemical_formula_weight         443.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   21.136(5)
_cell_length_b                   12.146(2)
_cell_length_c                   8.5666(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2199.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    291
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.486
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15909
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         25.234
_diffrn_reflns_theta_full        25.242
_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             2039
_reflns_number_gt                1931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0453P)²+1.9509P] 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 851 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2039
_refine_ls_number_parameters     139
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Cl1 Cl -0.36006(5) -0.10412(13) -0.53286(16) 0.0780(4) Uani 1 1 d . . . . .
S1 S -0.08222(4) -0.08861(8) -0.27233(13) 0.0510(3) Uani 1 1 d . . . . .
C1 C 0.0000 -0.1515(4) -0.5556(6) 0.0355(10) Uani 1 2 d S T P . .
H2 H 0.0000 -0.0634 -0.5855 0.043 Uiso 1 2 calc R U P . .
C2 C 0.0000 -0.2439(4) -0.6949(6) 0.0399(11) Uani 1 2 d S T P . .
C11 C 0.0000 -0.2054(5) -0.8617(7) 0.0554(15) Uani 1 2 d S T P . .
H11A H 0.0000 -0.2681 -0.9301 0.083 Uiso 1 2 calc R U P . .
H11B H -0.0371 -0.1618 -0.8808 0.083 Uiso 0.5 1 calc R U P . .
H11C H 0.0371 -0.1618 -0.8808 0.083 Uiso 0.5 1 calc R U P . .
C12 C -0.16165(17) -0.0931(3) -0.3440(5) 0.0423(8) Uani 1 1 d . . . . .
C13 C -0.18454(19) -0.0079(4) -0.4341(6) 0.0579(11) Uani 1 1 d . . . . .
H13A H -0.1586 0.0516 -0.4580 0.069 Uiso 1 1 calc R U . . .
C14 C -0.2460(2) -0.0106(4) -0.4891(5) 0.0635(13) Uani 1 1 d . . . . .
H14A H -0.2615 0.0472 -0.5492 0.076 Uiso 1 1 calc R U . . .
C15 C -0.28389(18) -0.0986(3) -0.4550(5) 0.0501(10) Uani 1 1 d . . . . .
C16 C -0.26256(19) -0.1824(3) -0.3630(6) 0.0577(11) Uani 1 1 d . . . . .
H16A H -0.2889 -0.2413 -0.3389 0.069 Uiso 1 1 calc R U . . .
C17 C -0.20146(18) -0.1790(3) -0.3058(5) 0.0518(10) Uani 1 1 d . . . . .
H17A H -0.1870 -0.2351 -0.2410 0.062 Uiso 1 1 calc R U . . .
B3 B -0.06814(19) -0.2224(3) -0.5879(5) 0.0394(9) Uani 1 1 d . . . . .
H3 H -0.1118 -0.1864 -0.6357 0.047 Uiso 1 1 calc R U . . .
B4 B -0.04223(18) -0.1936(3) -0.3946(4) 0.0356(8) Uani 1 1 d . . . . .
B7 B -0.0419(2) -0.3570(3) -0.6363(5) 0.0399(9) Uani 1 1 d . . . . .
H7 H -0.0692 -0.4099 -0.7159 0.048 Uiso 1 1 calc R U . . .
B8 B -0.0683(2) -0.3280(3) -0.4450(5) 0.0390(9) Uani 1 1 d . . . . .
H8 H -0.1127 -0.3622 -0.3988 0.047 Uiso 1 1 calc R U . . .
B9 B 0.0000 -0.3104(5) -0.3254(7) 0.0393(12) Uani 1 2 d S T P . .
H9 H 0.0000 -0.3335 -0.2013 0.047 Uiso 1 2 calc R U P . .
B12 B 0.0000 -0.4110(5) -0.4754(7) 0.0415(13) Uani 1 2 d S T P . .
H12 H 0.0000 -0.4996 -0.4488 0.050 Uiso 1 2 calc R U P . .


_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
Cl1 C15 1.744(4) . ?
S1 C12 1.788(4) . ?
S1 B4 1.854(4) . ?
C1 C2 1.638(7) . ?
C1 B3 1.701(5) 4 ?
C1 B3 1.701(5) . ?
C1 B4 1.720(5) 4 ?
C1 B4 1.721(5) . ?
C2 C11 1.504(7) . ?
C2 B7 1.710(6) . ?
C2 B7 1.710(6) 4 ?
C2 B3 1.727(5) 4 ?
C2 B3 1.727(5) . ?
C12 C13 1.379(6) . ?
C12 C17 1.380(5) . ?
C13 C14 1.382(6) . ?
C14 C15 1.367(7) . ?
C15 C16 1.364(6) . ?
C16 C17 1.382(5) . ?
B3 B8 1.773(6) . ?
B3 B7 1.775(6) . ?
B3 B4 1.780(5) . ?
B4 B8 1.776(5) . ?
B4 B9 1.778(6) . ?
B4 B4 1.785(8) 4 ?
B7 B12 1.764(7) . ?
B7 B8 1.767(6) . ?
B7 B7 1.771(8) 4 ?
B8 B12 1.780(5) . ?
B8 B9 1.782(5) . ?
B9 B12 1.773(8) . ?
B9 B4 1.778(6) 4 ?
B9 B8 1.782(5) 4 ?
B12 B7 1.764(7) 4 ?
B12 B8 1.780(5) 4 ?

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
C12 S1 B4 102.30(17) . . ?
C2 C1 B3 62.2(2) . 4 ?
C2 C1 B3 62.2(2) . . ?
B3 C1 B3 115.7(4) 4 . ?
C2 C1 B4 112.4(3) . 4 ?
B3 C1 B4 62.7(2) 4 4 ?
B3 C1 B4 114.8(3) . 4 ?
C2 C1 B4 112.4(3) . . ?
B3 C1 B4 114.8(3) 4 . ?
B3 C1 B4 62.7(2) . . ?
B4 C1 B4 62.5(3) 4 . ?
C11 C2 C1 118.6(4) . . ?
C11 C2 B7 121.9(4) . . ?
C1 C2 B7 109.7(3) . . ?
C11 C2 B7 121.9(3) . 4 ?
C1 C2 B7 109.7(3) . 4 ?
B7 C2 B7 62.4(3) . 4 ?
C11 C2 B3 117.2(2) . 4 ?
C1 C2 B3 60.7(2) . 4 ?
B7 C2 B3 113.4(3) . 4 ?
B7 C2 B3 62.2(2) 4 4 ?
C11 C2 B3 117.2(2) . . ?
C1 C2 B3 60.7(2) . . ?
B7 C2 B3 62.2(2) . . ?
B7 C2 B3 113.4(3) 4 . ?
B3 C2 B3 113.0(4) 4 . ?
C13 C12 C17 119.1(4) . . ?
C13 C12 S1 119.9(3) . . ?
C17 C12 S1 120.9(3) . . ?
C12 C13 C14 120.2(4) . . ?
C15 C14 C13 119.8(4) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 Cl1 119.8(3) . . ?
C14 C15 Cl1 119.3(3) . . ?
C15 C16 C17 119.4(4) . . ?
C12 C17 C16 120.6(4) . . ?
C1 B3 C2 57.1(2) . . ?
C1 B3 B8 104.8(3) . . ?
C2 B3 B8 105.0(3) . . ?
C1 B3 B7 103.9(3) . . ?
C2 B3 B7 58.4(2) . . ?
B8 B3 B7 59.7(2) . . ?
C1 B3 B4 59.2(2) . . ?
C2 B3 B4 105.5(3) . . ?
B8 B3 B4 60.0(2) . . ?
B7 B3 B4 107.6(3) . . ?
C1 B4 B8 103.8(3) . . ?
C1 B4 B9 104.1(3) . . ?
B8 B4 B9 60.2(2) . . ?
C1 B4 B3 58.1(2) . . ?
B8 B4 B3 59.8(2) . . ?
B9 B4 B3 107.9(3) . . ?
C1 B4 B4 58.75(15) . 4 ?
B8 B4 B4 108.05(18) . 4 ?
B9 B4 B4 59.87(16) . 4 ?
B3 B4 B4 107.92(18) . 4 ?
C1 B4 S1 119.0(3) . . ?
B8 B4 S1 128.9(3) . . ?
B9 B4 S1 126.1(3) . . ?
B3 B4 S1 121.4(3) . . ?
B4 B4 S1 117.13(12) 4 . ?
C2 B7 B12 105.5(3) . . ?
C2 B7 B8 106.0(3) . . ?
B12 B7 B8 60.5(2) . . ?
C2 B7 B7 58.80(17) . 4 ?
B12 B7 B7 59.87(17) . 4 ?
B8 B7 B7 108.38(19) . 4 ?
C2 B7 B3 59.4(2) . . ?
B12 B7 B3 108.5(3) . . ?
B8 B7 B3 60.1(2) . . ?
B7 B7 B3 108.20(19) 4 . ?
B7 B8 B3 60.2(2) . . ?
B7 B8 B4 108.1(3) . . ?
B3 B8 B4 60.2(2) . . ?
B7 B8 B12 59.7(3) . . ?
B3 B8 B12 107.9(3) . . ?
B4 B8 B12 107.8(3) . . ?
B7 B8 B9 107.6(3) . . ?
B3 B8 B9 108.0(3) . . ?
B4 B8 B9 60.0(2) . . ?
B12 B8 B9 59.7(3) . . ?
B12 B9 B4 108.0(3) . 4 ?
B12 B9 B4 108.0(3) . . ?
B4 B9 B4 60.3(3) 4 . ?
B12 B9 B8 60.1(2) . 4 ?
B4 B9 B8 59.8(2) 4 4 ?
B4 B9 B8 108.1(3) . 4 ?
B12 B9 B8 60.1(2) . . ?
B4 B9 B8 108.1(3) 4 . ?
B4 B9 B8 59.8(2) . . ?
B8 B9 B8 108.1(4) 4 . ?
B7 B12 B7 60.3(3) . 4 ?
B7 B12 B9 108.1(3) . . ?
B7 B12 B9 108.1(3) 4 . ?
B7 B12 B8 108.1(4) . 4 ?
B7 B12 B8 59.8(2) 4 4 ?
B9 B12 B8 60.2(2) . 4 ?
B7 B12 B8 59.8(2) . . ?
B7 B12 B8 108.1(4) 4 . ?
B9 B12 B8 60.2(2) . . ?
B8 B12 B8 108.3(4) 4 . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.041

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3x
_database_code_depnum_ccdc_archive 'CCDC 2018139'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 B10 S2'
_chemical_formula_weight         436.61

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'
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           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   25.8780(11)
_cell_length_b                   11.6738(5)
_cell_length_c                   20.3229(9)
_cell_angle_alpha                90
_cell_angle_beta                 128.2730(11)
_cell_angle_gamma                90
_cell_volume                     4819.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    629
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44420
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4348
_reflns_number_gt                3529
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0781P)²+3.6776P] 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         4348
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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 0.09535(3) 0.84752(5) 1.12410(4) 0.05349(19) Uani 1 1 d . . . . .
S2 S -0.04077(3) 0.81457(5) 0.91888(5) 0.0646(2) Uani 1 1 d . . . . .
C1 C 0.07228(10) 0.96891(17) 0.97402(12) 0.0435(4) Uani 1 1 d . . . . .
H1 H 0.0444 1.0329 0.9803 0.052 Uiso 1 1 calc R U . . .
C2 C 0.11401(10) 1.0095(2) 0.94154(14) 0.0523(5) Uani 1 1 d . . . . .
C11 C 0.11268(12) 1.1338(2) 0.92209(15) 0.0612(6) Uani 1 1 d . . . . .
C12 C 0.06644(17) 1.2086(3) 0.9096(2) 0.0894(10) Uani 1 1 d . . . . .
H12A H 0.0348 1.1816 0.9138 0.107 Uiso 1 1 calc R U . . .
C13 C 0.0655(2) 1.3223(3) 0.8909(3) 0.1101(13) Uani 1 1 d . . . . .
H13A H 0.0332 1.3708 0.8823 0.132 Uiso 1 1 calc R U . . .
C14 C 0.1112(2) 1.3634(3) 0.8851(3) 0.1163(14) Uani 1 1 d . . . . .
H14A H 0.1100 1.4397 0.8711 0.140 Uiso 1 1 calc R U . . .
C15 C 0.1591(2) 1.2927(4) 0.9000(3) 0.1214(15) Uani 1 1 d . . . . .
H15A H 0.1916 1.3216 0.8980 0.146 Uiso 1 1 calc R U . . .
C16 C 0.16013(17) 1.1784(3) 0.9181(2) 0.0957(10) Uani 1 1 d . . . . .
H16A H 0.1931 1.1310 0.9277 0.115 Uiso 1 1 calc R U . . .
C17 C 0.17295(11) 0.88224(19) 1.22145(14) 0.0516(5) Uani 1 1 d . . . . .
C18 C 0.22150(14) 0.7997(2) 1.26594(19) 0.0733(7) Uani 1 1 d . . . . .
H18A H 0.2154 0.7272 1.2432 0.088 Uiso 1 1 calc R U . . .
C19 C 0.27916(16) 0.8258(3) 1.3444(2) 0.0953(11) Uani 1 1 d . . . . .
H19A H 0.3120 0.7708 1.3744 0.114 Uiso 1 1 calc R U . . .
C20 C 0.28798(18) 0.9324(4) 1.3781(2) 0.0999(11) Uani 1 1 d . . . . .
H20A H 0.3266 0.9491 1.4311 0.120 Uiso 1 1 calc R U . . .
C21 C 0.24092(18) 1.0135(3) 1.3348(2) 0.0934(10) Uani 1 1 d . . . . .
H21A H 0.2475 1.0858 1.3581 0.112 Uiso 1 1 calc R U . . .
C22 C 0.18271(14) 0.9893(2) 1.25577(17) 0.0690(7) Uani 1 1 d . . . . .
H22A H 0.1504 1.0453 1.2261 0.083 Uiso 1 1 calc R U . . .
C23 C -0.06925(10) 0.68328(17) 0.86321(13) 0.0450(5) Uani 1 1 d . . . . .
C24 C -0.05973(19) 0.5839(2) 0.9049(2) 0.0855(9) Uani 1 1 d . . . . .
H24A H -0.0358 0.5847 0.9628 0.103 Uiso 1 1 calc R U . . .
C25 C -0.0854(3) 0.4831(3) 0.8616(3) 0.1203(15) Uani 1 1 d . . . . .
H25A H -0.0787 0.4156 0.8903 0.144 Uiso 1 1 calc R U . . .
C26 C -0.1204(2) 0.4811(3) 0.7774(3) 0.1086(13) Uani 1 1 d . . . . .
H26A H -0.1373 0.4122 0.7484 0.130 Uiso 1 1 calc R U . . .
C27 C -0.13104(16) 0.5794(3) 0.7350(2) 0.0923(10) Uani 1 1 d . . . . .
H27A H -0.1557 0.5780 0.6770 0.111 Uiso 1 1 calc R U . . .
C28 C -0.10526(14) 0.6817(2) 0.77778(16) 0.0661(7) Uani 1 1 d . . . . .
H28A H -0.1123 0.7490 0.7488 0.079 Uiso 1 1 calc R U . . .
B3 B 0.15605(12) 0.9732(2) 1.04707(16) 0.0479(5) Uani 1 1 d . . . . .
H3 H 0.1837 1.0343 1.0994 0.057 Uiso 1 1 calc R U . . .
B4 B 0.11009(12) 0.85895(19) 1.04666(16) 0.0460(5) Uani 1 1 d . . . . .
B5 B 0.03926(12) 0.8361(2) 0.93997(16) 0.0493(6) Uani 1 1 d . . . . .
B6 B 0.04187(13) 0.9332(3) 0.87426(16) 0.0558(6) Uani 1 1 d . . . . .
H6 H -0.0031 0.9686 0.8165 0.067 Uiso 1 1 calc R U . . .
B7 B 0.18336(13) 0.9268(2) 0.98998(17) 0.0578(6) Uani 1 1 d . . . . .
H7 H 0.2302 0.9576 1.0062 0.069 Uiso 1 1 calc R U . . .
B8 B 0.18114(13) 0.8296(2) 1.05478(18) 0.0548(6) Uani 1 1 d . . . . .
H8 H 0.2266 0.7962 1.1130 0.066 Uiso 1 1 calc R U . . .
B9 B 0.10858(13) 0.7432(2) 0.98844(18) 0.0579(7) Uani 1 1 d . . . . .
H9 H 0.1067 0.6536 1.0035 0.069 Uiso 1 1 calc R U . . .
B10 B 0.06633(14) 0.7892(3) 0.88262(19) 0.0644(8) Uani 1 1 d . . . . .
H10 H 0.0372 0.7295 0.8295 0.077 Uiso 1 1 calc R U . . .
B11 B 0.11335(14) 0.9023(3) 0.88405(18) 0.0638(7) Uani 1 1 d . . . . .
H11 H 0.1150 0.9169 0.8319 0.077 Uiso 1 1 calc R U . . .
B12 B 0.15427(14) 0.7852(3) 0.9543(2) 0.0656(8) Uani 1 1 d . . . . .
H12 H 0.1823 0.7223 0.9474 0.079 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 C17 1.786(2) . ?
S1 B4 1.840(3) . ?
S2 C23 1.772(2) . ?
S2 B5 1.854(3) . ?
C1 C2 1.646(3) . ?
C1 B5 1.697(3) . ?
C1 B3 1.709(3) . ?
C1 B6 1.711(3) . ?
C1 B4 1.731(3) . ?
C2 C11 1.498(3) . ?
C2 B11 1.705(4) . ?
C2 B7 1.713(3) . ?
C2 B6 1.728(3) . ?
C2 B3 1.753(3) . ?
C11 C12 1.372(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.348(5) . ?
C14 C15 1.358(6) . ?
C15 C16 1.379(5) . ?
C17 C22 1.376(3) . ?
C17 C18 1.384(4) . ?
C18 C19 1.384(5) . ?
C19 C20 1.369(5) . ?
C20 C21 1.351(5) . ?
C21 C22 1.390(4) . ?
C23 C24 1.367(3) . ?
C23 C28 1.371(3) . ?
C24 C25 1.370(5) . ?
C25 C26 1.353(6) . ?
C26 C27 1.357(5) . ?
C27 C28 1.381(4) . ?
B3 B8 1.769(4) . ?
B3 B7 1.776(4) . ?
B3 B4 1.783(3) . ?
B4 B8 1.775(4) . ?
B4 B9 1.780(3) . ?
B4 B5 1.791(3) . ?
B5 B10 1.778(4) . ?
B5 B9 1.782(4) . ?
B5 B6 1.785(4) . ?
B6 B10 1.768(4) . ?
B6 B11 1.771(4) . ?
B7 B8 1.766(4) . ?
B7 B12 1.775(4) . ?
B7 B11 1.780(4) . ?
B8 B12 1.779(4) . ?
B8 B9 1.796(4) . ?
B9 B12 1.771(4) . ?
B9 B10 1.788(4) . ?
B10 B11 1.784(5) . ?
B10 B12 1.788(4) . ?
B11 B12 1.777(5) . ?

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
C17 S1 B4 104.16(11) . . ?
C23 S2 B5 103.19(10) . . ?
C2 C1 B5 112.90(16) . . ?
C2 C1 B3 62.97(13) . . ?
B5 C1 B3 115.36(17) . . ?
C2 C1 B6 61.92(14) . . ?
B5 C1 B6 63.17(15) . . ?
B3 C1 B6 116.20(16) . . ?
C2 C1 B4 113.01(16) . . ?
B5 C1 B4 63.00(14) . . ?
B3 C1 B4 62.46(13) . . ?
B6 C1 B4 115.62(17) . . ?
C11 C2 C1 118.10(18) . . ?
C11 C2 B11 122.7(2) . . ?
C1 C2 B11 109.45(18) . . ?
C11 C2 B7 122.81(19) . . ?
C1 C2 B7 108.75(17) . . ?
B11 C2 B7 62.76(16) . . ?
C11 C2 B6 116.9(2) . . ?
C1 C2 B6 60.89(13) . . ?
B11 C2 B6 62.11(15) . . ?
B7 C2 B6 113.48(19) . . ?
C11 C2 B3 116.90(19) . . ?
C1 C2 B3 60.26(12) . . ?
B11 C2 B3 113.33(19) . . ?
B7 C2 B3 61.64(14) . . ?
B6 C2 B3 113.03(17) . . ?
C12 C11 C16 117.0(3) . . ?
C12 C11 C2 122.7(2) . . ?
C16 C11 C2 120.3(2) . . ?
C11 C12 C13 122.0(3) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 119.6(3) . . ?
C14 C15 C16 120.8(3) . . ?
C15 C16 C11 120.6(3) . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 S1 119.67(19) . . ?
C18 C17 S1 120.57(19) . . ?
C19 C18 C17 119.6(3) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 120.3(3) . . ?
C17 C22 C21 119.9(3) . . ?
C24 C23 C28 119.6(2) . . ?
C24 C23 S2 119.64(19) . . ?
C28 C23 S2 120.52(17) . . ?
C23 C24 C25 120.1(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C27 120.1(3) . . ?
C26 C27 C28 120.2(3) . . ?
C23 C28 C27 119.5(3) . . ?
C1 B3 C2 56.76(12) . . ?
C1 B3 B8 104.36(17) . . ?
C2 B3 B8 104.67(18) . . ?
C1 B3 B7 103.16(17) . . ?
C2 B3 B7 58.06(14) . . ?
B8 B3 B7 59.76(15) . . ?
C1 B3 B4 59.38(13) . . ?
C2 B3 B4 105.57(17) . . ?
B8 B3 B4 59.95(14) . . ?
B7 B3 B4 107.65(18) . . ?
C1 B4 B8 103.20(17) . . ?
C1 B4 B9 103.18(17) . . ?
B8 B4 B9 60.68(15) . . ?
C1 B4 B3 58.16(13) . . ?
B8 B4 B3 59.63(14) . . ?
B9 B4 B3 108.10(18) . . ?
C1 B4 B5 57.59(13) . . ?
B8 B4 B5 107.96(18) . . ?
B9 B4 B5 59.85(14) . . ?
B3 B4 B5 107.25(17) . . ?
C1 B4 S1 118.45(15) . . ?
B8 B4 S1 131.17(17) . . ?
B9 B4 S1 125.64(17) . . ?
B3 B4 S1 122.77(15) . . ?
B5 B4 S1 115.20(15) . . ?
C1 B5 B10 104.20(18) . . ?
C1 B5 B9 104.50(17) . . ?
B10 B5 B9 60.29(16) . . ?
C1 B5 B6 58.79(14) . . ?
B10 B5 B6 59.49(17) . . ?
B9 B5 B6 107.97(19) . . ?
C1 B5 B4 59.41(13) . . ?
B10 B5 B4 108.43(18) . . ?
B9 B5 B4 59.77(14) . . ?
B6 B5 B4 109.05(17) . . ?
C1 B5 S2 115.23(15) . . ?
B10 B5 S2 130.10(16) . . ?
B9 B5 S2 130.04(18) . . ?
B6 B5 S2 117.89(16) . . ?
B4 B5 S2 117.33(16) . . ?
C1 B6 C2 57.20(12) . . ?
C1 B6 B10 104.08(19) . . ?
C2 B6 B10 105.49(19) . . ?
C1 B6 B11 103.58(18) . . ?
C2 B6 B11 58.31(15) . . ?
B10 B6 B11 60.55(17) . . ?
C1 B6 B5 58.05(13) . . ?
C2 B6 B5 104.97(17) . . ?
B10 B6 B5 60.06(16) . . ?
B11 B6 B5 107.9(2) . . ?
C2 B7 B8 106.51(18) . . ?
C2 B7 B12 105.19(19) . . ?
B8 B7 B12 60.31(17) . . ?
C2 B7 B3 60.29(14) . . ?
B8 B7 B3 59.92(14) . . ?
B12 B7 B3 108.13(19) . . ?
C2 B7 B11 58.40(15) . . ?
B8 B7 B11 108.7(2) . . ?
B12 B7 B11 59.98(18) . . ?
B3 B7 B11 108.69(18) . . ?
B7 B8 B3 60.32(15) . . ?
B7 B8 B4 108.47(18) . . ?
B3 B8 B4 60.43(13) . . ?
B7 B8 B12 60.09(17) . . ?
B3 B8 B12 108.3(2) . . ?
B4 B8 B12 107.69(18) . . ?
B7 B8 B9 107.6(2) . . ?
B3 B8 B9 108.05(18) . . ?
B4 B8 B9 59.82(14) . . ?
B12 B8 B9 59.40(16) . . ?
B12 B9 B4 107.78(19) . . ?
B12 B9 B5 107.6(2) . . ?
B4 B9 B5 60.38(13) . . ?
B12 B9 B10 60.31(17) . . ?
B4 B9 B10 108.48(19) . . ?
B5 B9 B10 59.74(15) . . ?
B12 B9 B8 59.83(16) . . ?
B4 B9 B8 59.50(14) . . ?
B5 B9 B8 107.45(18) . . ?
B10 B9 B8 108.1(2) . . ?
B6 B10 B5 60.46(15) . . ?
B6 B10 B11 59.81(17) . . ?
B5 B10 B11 107.64(19) . . ?
B6 B10 B9 108.48(18) . . ?
B5 B10 B9 59.96(15) . . ?
B11 B10 B9 107.46(19) . . ?
B6 B10 B12 107.6(2) . . ?
B5 B10 B12 107.08(19) . . ?
B11 B10 B12 59.66(17) . . ?
B9 B10 B12 59.38(17) . . ?
C2 B11 B6 59.58(14) . . ?
C2 B11 B12 105.45(19) . . ?
B6 B11 B12 108.0(2) . . ?
C2 B11 B7 58.83(15) . . ?
B6 B11 B7 108.24(18) . . ?
B12 B11 B7 59.88(17) . . ?
C2 B11 B10 105.76(18) . . ?
B6 B11 B10 59.64(16) . . ?
B12 B11 B10 60.28(18) . . ?
B7 B11 B10 108.2(2) . . ?
B9 B12 B7 108.34(19) . . ?
B9 B12 B11 108.51(19) . . ?
B7 B12 B11 60.14(17) . . ?
B9 B12 B8 60.77(16) . . ?
B7 B12 B8 59.60(16) . . ?
B11 B12 B8 108.2(2) . . ?
B9 B12 B10 60.30(17) . . ?
B7 B12 B10 108.2(2) . . ?
B11 B12 B10 60.06(18) . . ?
B8 B12 B10 108.83(19) . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.050

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3z
_database_code_depnum_ccdc_archive 'CCDC 2018140'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H22 B10 Se2'
_chemical_formula_weight         468.34

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   19.6577(9)
_cell_length_b                   12.2928(9)
_cell_length_c                   8.5569(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2067.77(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    309
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.573
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17970
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         25.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1927
_reflns_number_gt                1826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0387P)²+1.4663P] 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 804 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1927
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Se1 Se 0.09317(2) 0.10086(4) -0.03369(10) 0.0676(2) Uani 1 1 d . . . . .
B3 B 0.0730(3) 0.2324(4) 0.2951(6) 0.0445(11) Uani 1 1 d . . . . .
H3 H 0.1200 0.1961 0.3413 0.053 Uiso 1 1 calc R U . . .
B4 B 0.0452(2) 0.2072(4) 0.1010(5) 0.0416(10) Uani 1 1 d . . . . .
B5 B 0.0452(2) 0.3635(4) 0.3497(6) 0.0437(10) Uani 1 1 d . . . . .
H5 H 0.0748 0.4139 0.4315 0.052 Uiso 1 1 calc R U . . .
B6 B 0.0732(3) 0.3386(4) 0.1558(6) 0.0492(12) Uani 1 1 d . . . . .
H6 H 0.1208 0.3731 0.1099 0.059 Uiso 1 1 calc R U . . .
B7 B 0.0000 0.3238(5) 0.0370(8) 0.0489(16) Uani 1 2 d S T P . .
H7 H 0.0000 0.3492 -0.0863 0.059 Uiso 1 2 calc R U P . .
B8 B 0.0000 0.4201(5) 0.1920(8) 0.0478(16) Uani 1 2 d S T P . .
H8 H 0.0000 0.5083 0.1703 0.057 Uiso 1 2 calc R U P . .
C1 C 0.0000 0.1628(4) 0.2610(7) 0.0408(13) Uani 1 2 d S T P . .
H1 H 0.0000 0.0753 0.2883 0.049 Uiso 1 2 calc R U P . .
C2 C 0.0000 0.2514(5) 0.4028(7) 0.0432(13) Uani 1 2 d S T P . .
C11 C 0.0000 0.2099(7) 0.5681(7) 0.069(2) Uani 1 2 d S T P . .
H11A H 0.0000 0.2704 0.6391 0.103 Uiso 1 2 calc R U P . .
H11B H -0.0399 0.1665 0.5854 0.103 Uiso 0.5 1 calc R U P . .
H11C H 0.0399 0.1665 0.5854 0.103 Uiso 0.5 1 calc R U P . .
C12 C 0.1815(2) 0.1020(3) 0.0643(5) 0.0497(11) Uani 1 1 d . . . . .
C13 C 0.2012(3) 0.0153(4) 0.1529(7) 0.0745(16) Uani 1 1 d . . . . .
H13A H 0.1720 -0.0434 0.1658 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2645(3) 0.0142(8) 0.2237(10) 0.096(2) Uani 1 1 d . . . . .
H14A H 0.2776 -0.0452 0.2840 0.115 Uiso 1 1 calc R U . . .
C15 C 0.3077(4) 0.0998(5) 0.2050(8) 0.0850(19) Uani 1 1 d . . . . .
H15A H 0.3502 0.0989 0.2527 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2887(3) 0.1868(5) 0.1166(8) 0.0757(16) Uani 1 1 d . . . . .
H16A H 0.3183 0.2453 0.1048 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2252(3) 0.1889(4) 0.0434(6) 0.0620(13) Uani 1 1 d . . . . .
H17A H 0.2125 0.2477 -0.0184 0.074 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
Se1 C12 1.928(5) . ?
Se1 B4 1.981(5) . ?
B3 C1 1.697(6) . ?
B3 C2 1.722(6) . ?
B3 B5 1.765(7) . ?
B3 B6 1.767(7) . ?
B3 B4 1.776(6) . ?
B4 C1 1.721(7) . ?
B4 B6 1.770(6) . ?
B4 B7 1.774(7) . ?
B4 B4 1.778(10) 4 ?
B5 C2 1.703(7) . ?
B5 B8 1.759(8) . ?
B5 B6 1.774(7) . ?
B5 B5 1.779(10) 4 ?
B6 B7 1.772(7) . ?
B6 B8 1.781(7) . ?
B7 B6 1.772(7) 4 ?
B7 B4 1.774(7) 4 ?
B7 B8 1.778(9) . ?
B8 B5 1.759(8) 4 ?
B8 B6 1.781(7) 4 ?
C1 C2 1.631(7) . ?
C1 B3 1.697(6) 4 ?
C1 B4 1.721(7) 4 ?
C2 C11 1.504(9) . ?
C2 B5 1.703(7) 4 ?
C2 B3 1.722(6) 4 ?
C12 C13 1.364(7) . ?
C12 C17 1.383(7) . ?
C13 C14 1.384(10) . ?
C14 C15 1.362(11) . ?
C15 C16 1.362(8) . ?
C16 C17 1.397(8) . ?

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
C12 Se1 B4 99.81(18) . . ?
C1 B3 C2 57.0(3) . . ?
C1 B3 B5 104.2(3) . . ?
C2 B3 B5 58.5(3) . . ?
C1 B3 B6 105.0(4) . . ?
C2 B3 B6 105.3(4) . . ?
B5 B3 B6 60.3(3) . . ?
C1 B3 B4 59.4(3) . . ?
C2 B3 B4 105.5(3) . . ?
B5 B3 B4 108.2(4) . . ?
B6 B3 B4 60.0(3) . . ?
C1 B4 B6 103.8(3) . . ?
C1 B4 B7 104.1(3) . . ?
B6 B4 B7 60.0(3) . . ?
C1 B4 B3 58.0(3) . . ?
B6 B4 B3 59.8(3) . . ?
B7 B4 B3 107.6(4) . . ?
C1 B4 B4 58.89(19) . 4 ?
B6 B4 B4 108.1(2) . 4 ?
B7 B4 B4 59.91(19) . 4 ?
B3 B4 B4 107.9(2) . 4 ?
C1 B4 Se1 120.0(3) . . ?
B6 B4 Se1 127.5(3) . . ?
B7 B4 Se1 126.3(3) . . ?
B3 B4 Se1 120.9(3) . . ?
B4 B4 Se1 118.40(14) 4 . ?
C2 B5 B8 105.1(3) . . ?
C2 B5 B3 59.5(3) . . ?
B8 B5 B3 108.3(4) . . ?
C2 B5 B6 105.8(4) . . ?
B8 B5 B6 60.5(3) . . ?
B3 B5 B6 59.9(3) . . ?
C2 B5 B5 58.5(2) . 4 ?
B8 B5 B5 59.6(2) . 4 ?
B3 B5 B5 108.0(2) . 4 ?
B6 B5 B5 108.1(2) . 4 ?
B3 B6 B4 60.3(3) . . ?
B3 B6 B7 108.0(4) . . ?
B4 B6 B7 60.1(3) . . ?
B3 B6 B5 59.8(3) . . ?
B4 B6 B5 108.0(3) . . ?
B7 B6 B5 107.6(4) . . ?
B3 B6 B8 107.2(4) . . ?
B4 B6 B8 107.9(4) . . ?
B7 B6 B8 60.0(3) . . ?
B5 B6 B8 59.3(3) . . ?
B6 B7 B6 108.7(5) 4 . ?
B6 B7 B4 59.9(3) 4 4 ?
B6 B7 B4 108.2(4) . 4 ?
B6 B7 B4 108.2(4) 4 . ?
B6 B7 B4 59.9(3) . . ?
B4 B7 B4 60.2(4) 4 . ?
B6 B7 B8 60.2(3) 4 . ?
B6 B7 B8 60.2(3) . . ?
B4 B7 B8 107.9(4) 4 . ?
B4 B7 B8 107.9(4) . . ?
B5 B8 B5 60.7(4) 4 . ?
B5 B8 B7 108.0(4) 4 . ?
B5 B8 B7 108.0(4) . . ?
B5 B8 B6 60.1(3) 4 4 ?
B5 B8 B6 108.6(4) . 4 ?
B7 B8 B6 59.7(3) . 4 ?
B5 B8 B6 108.6(4) 4 . ?
B5 B8 B6 60.1(3) . . ?
B7 B8 B6 59.7(3) . . ?
B6 B8 B6 107.9(5) 4 . ?
C2 C1 B3 62.3(2) . . ?
C2 C1 B3 62.3(2) . 4 ?
B3 C1 B3 115.6(4) . 4 ?
C2 C1 B4 112.3(4) . 4 ?
B3 C1 B4 114.4(4) . 4 ?
B3 C1 B4 62.6(3) 4 4 ?
C2 C1 B4 112.3(4) . . ?
B3 C1 B4 62.6(3) . . ?
B3 C1 B4 114.4(4) 4 . ?
B4 C1 B4 62.2(4) 4 . ?
C11 C2 C1 118.3(5) . . ?
C11 C2 B5 121.7(4) . . ?
C1 C2 B5 110.0(4) . . ?
C11 C2 B5 121.7(4) . 4 ?
C1 C2 B5 110.0(4) . 4 ?
B5 C2 B5 63.0(4) . 4 ?
C11 C2 B3 117.2(3) . . ?
C1 C2 B3 60.7(2) . . ?
B5 C2 B3 62.0(3) . . ?
B5 C2 B3 113.7(4) 4 . ?
C11 C2 B3 117.2(3) . 4 ?
C1 C2 B3 60.7(2) . 4 ?
B5 C2 B3 113.7(4) . 4 ?
B5 C2 B3 62.0(3) 4 4 ?
B3 C2 B3 113.0(4) . 4 ?
C13 C12 C17 119.9(5) . . ?
C13 C12 Se1 119.5(4) . . ?
C17 C12 Se1 120.6(4) . . ?
C12 C13 C14 120.5(5) . . ?
C15 C14 C13 120.1(6) . . ?
C16 C15 C14 120.1(7) . . ?
C15 C16 C17 120.6(6) . . ?
C12 C17 C16 118.9(5) . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 2018136'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 B10 Br2 S2'
_chemical_formula_weight         532.35

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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   17.4444(8)
_cell_length_b                   11.2142(5)
_cell_length_c                   23.4319(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4583.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    597
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.720
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92956
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4137
_reflns_number_gt                3432
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0503P)²+6.3626P] 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     SHELXL
_refine_ls_extinction_coef       0.0099(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4137
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.94989(5) 0.62075(6) 1.08456(3) 0.0431(2) Uani 1 1 d . . . . .
Br2 Br 1.01718(4) 1.05090(5) 1.25811(2) 0.0964(2) Uani 1 1 d . . . . .
S2 S 1.08839(4) 0.69542(8) 0.98131(3) 0.0408(2) Uani 1 1 d . . . . .
Br4 Br 1.24843(3) 0.88322(6) 0.75139(2) 0.0976(2) Uani 1 1 d . . . . .
C1 C 0.92185(16) 0.6237(3) 0.95682(12) 0.0341(6) Uani 1 1 d . . . . .
H1 H 0.9424 0.5310 0.9580 0.041 Uiso 1 1 calc R U . . .
C2 C 0.85303(18) 0.6610(3) 0.91325(13) 0.0450(8) Uani 1 1 d . . . . .
C11 C 0.8217(2) 0.5641(4) 0.87443(17) 0.0696(12) Uani 1 1 d . . . . .
H11A H 0.7817 0.5966 0.8509 0.104 Uiso 1 1 calc R U . . .
H11B H 0.8622 0.5342 0.8506 0.104 Uiso 1 1 calc R U . . .
H11C H 0.8014 0.5003 0.8972 0.104 Uiso 1 1 calc R U . . .
C12 C 0.96915(18) 0.7433(3) 1.13092(11) 0.0361(7) Uani 1 1 d . . . . .
C13 C 1.0421(2) 0.7871(3) 1.13718(14) 0.0498(8) Uani 1 1 d . . . . .
H13A H 1.0819 0.7553 1.1157 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0566(2) 0.8783(4) 1.17524(16) 0.0598(10) Uani 1 1 d . . . . .
H14A H 1.1060 0.9082 1.1793 0.072 Uiso 1 1 calc R U . . .
C15 C 0.9983(2) 0.9239(3) 1.20666(14) 0.0540(9) Uani 1 1 d . . . . .
C16 C 0.9249(2) 0.8814(3) 1.20130(15) 0.0585(10) Uani 1 1 d . . . . .
H16A H 0.8854 0.9138 1.2229 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9106(2) 0.7897(3) 1.16323(14) 0.0499(8) Uani 1 1 d . . . . .
H17A H 0.8613 0.7594 1.1595 0.060 Uiso 1 1 calc R U . . .
C18 C 1.13434(15) 0.7467(3) 0.91772(12) 0.0354(6) Uani 1 1 d . . . . .
C19 C 1.14393(19) 0.6710(3) 0.87190(15) 0.0493(8) Uani 1 1 d . . . . .
H19A H 1.1274 0.5923 0.8744 0.059 Uiso 1 1 calc R U . . .
C20 C 1.1780(2) 0.7117(4) 0.82219(15) 0.0580(9) Uani 1 1 d . . . . .
H20A H 1.1838 0.6615 0.7909 0.070 Uiso 1 1 calc R U . . .
C21 C 1.20313(19) 0.8278(3) 0.82001(15) 0.0528(9) Uani 1 1 d . . . . .
C22 C 1.1962(2) 0.9024(3) 0.86560(17) 0.0560(9) Uani 1 1 d . . . . .
H22A H 1.2147 0.9801 0.8636 0.067 Uiso 1 1 calc R U . . .
C23 C 1.16152(18) 0.8616(3) 0.91489(15) 0.0455(8) Uani 1 1 d . . . . .
H23A H 1.1565 0.9119 0.9462 0.055 Uiso 1 1 calc R U . . .
B3 B 0.8330(2) 0.6507(4) 0.98472(16) 0.0448(9) Uani 1 1 d . . . . .
H3 H 0.7951 0.5831 1.0038 0.054 Uiso 1 1 calc R U . . .
B4 B 0.91829(19) 0.7006(3) 1.01930(13) 0.0328(7) Uani 1 1 d . . . . .
B5 B 0.98789(18) 0.7360(3) 0.96601(13) 0.0313(7) Uani 1 1 d . . . . .
B6 B 0.94596(19) 0.7067(3) 0.89829(14) 0.0383(8) Uani 1 1 d . . . . .
H6 H 0.9802 0.6747 0.8620 0.046 Uiso 1 1 calc R U . . .
B7 B 0.7977(2) 0.7693(4) 0.94286(18) 0.0528(10) Uani 1 1 d . . . . .
H7 H 0.7360 0.7798 0.9345 0.063 Uiso 1 1 calc R U . . .
B8 B 0.8381(2) 0.7979(4) 1.01078(16) 0.0439(8) Uani 1 1 d . . . . .
H8 H 0.8031 0.8273 1.0472 0.053 Uiso 1 1 calc R U . . .
B9 B 0.9340(2) 0.8512(3) 0.99947(15) 0.0353(7) Uani 1 1 d . . . . .
H9 H 0.9609 0.9155 1.0287 0.042 Uiso 1 1 calc R U . . .
B10 B 0.9516(2) 0.8546(3) 0.92410(14) 0.0370(7) Uani 1 1 d . . . . .
H10 H 0.9898 0.9210 0.9044 0.044 Uiso 1 1 calc R U . . .
B11 B 0.8668(2) 0.8036(4) 0.88991(16) 0.0479(9) Uani 1 1 d . . . . .
H11 H 0.8498 0.8360 0.8475 0.057 Uiso 1 1 calc R U . . .
B12 B 0.8591(2) 0.8933(4) 0.95217(17) 0.0473(9) Uani 1 1 d . . . . .
H12 H 0.8375 0.9854 0.9506 0.057 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 C12 1.783(3) . ?
S1 B4 1.856(3) . ?
Br2 C15 1.895(3) . ?
S2 C18 1.787(3) . ?
S2 B5 1.847(3) . ?
Br4 C21 1.896(3) . ?
C1 C2 1.630(4) . ?
C1 B4 1.700(4) . ?
C1 B6 1.710(4) . ?
C1 B3 1.710(5) . ?
C1 B5 1.720(4) . ?
C2 C11 1.519(5) . ?
C2 B7 1.699(5) . ?
C2 B11 1.706(5) . ?
C2 B3 1.715(5) . ?
C2 B6 1.736(5) . ?
C12 C13 1.371(5) . ?
C12 C17 1.373(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.356(5) . ?
C15 C16 1.371(5) . ?
C16 C17 1.384(5) . ?
C18 C23 1.374(4) . ?
C18 C19 1.379(4) . ?
C19 C20 1.385(5) . ?
C20 C21 1.374(5) . ?
C21 C22 1.362(5) . ?
C22 C23 1.382(5) . ?
B3 B8 1.762(6) . ?
B3 B7 1.763(6) . ?
B3 B4 1.785(5) . ?
B4 B9 1.773(5) . ?
B4 B8 1.785(5) . ?
B4 B5 1.786(4) . ?
B5 B10 1.770(5) . ?
B5 B6 1.778(4) . ?
B5 B9 1.779(5) . ?
B6 B11 1.767(5) . ?
B6 B10 1.768(5) . ?
B7 B12 1.769(6) . ?
B7 B8 1.770(5) . ?
B7 B11 1.772(6) . ?
B8 B12 1.779(6) . ?
B8 B9 1.796(5) . ?
B9 B12 1.778(5) . ?
B9 B10 1.793(5) . ?
B10 B11 1.777(5) . ?
B10 B12 1.796(5) . ?
B11 B12 1.777(6) . ?

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
C12 S1 B4 100.73(14) . . ?
C18 S2 B5 100.64(13) . . ?
C2 C1 B4 112.5(2) . . ?
C2 C1 B6 62.57(19) . . ?
B4 C1 B6 115.1(2) . . ?
C2 C1 B3 61.7(2) . . ?
B4 C1 B3 63.11(19) . . ?
B6 C1 B3 115.7(3) . . ?
C2 C1 B5 112.6(2) . . ?
B4 C1 B5 62.97(18) . . ?
B6 C1 B5 62.44(18) . . ?
B3 C1 B5 115.4(2) . . ?
C11 C2 C1 117.2(3) . . ?
C11 C2 B7 123.5(3) . . ?
C1 C2 B7 110.2(2) . . ?
C11 C2 B11 121.9(3) . . ?
C1 C2 B11 109.7(2) . . ?
B7 C2 B11 62.7(2) . . ?
C11 C2 B3 117.6(3) . . ?
C1 C2 B3 61.42(19) . . ?
B7 C2 B3 62.2(2) . . ?
B11 C2 B3 113.9(3) . . ?
C11 C2 B6 115.2(3) . . ?
C1 C2 B6 60.96(18) . . ?
B7 C2 B6 113.7(3) . . ?
B11 C2 B6 61.8(2) . . ?
B3 C2 B6 114.1(2) . . ?
C13 C12 C17 119.6(3) . . ?
C13 C12 S1 121.1(2) . . ?
C17 C12 S1 119.2(2) . . ?
C12 C13 C14 120.4(3) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 Br2 119.9(3) . . ?
C16 C15 Br2 118.8(3) . . ?
C15 C16 C17 119.0(3) . . ?
C12 C17 C16 120.2(3) . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 S2 119.8(2) . . ?
C19 C18 S2 120.4(2) . . ?
C18 C19 C20 120.3(3) . . ?
C21 C20 C19 118.7(3) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 Br4 120.0(3) . . ?
C20 C21 Br4 118.3(3) . . ?
C21 C22 C23 119.4(3) . . ?
C18 C23 C22 120.1(3) . . ?
C1 B3 C2 56.86(18) . . ?
C1 B3 B8 104.6(2) . . ?
C2 B3 B8 105.4(3) . . ?
C1 B3 B7 103.7(3) . . ?
C2 B3 B7 58.5(2) . . ?
B8 B3 B7 60.3(2) . . ?
C1 B3 B4 58.17(18) . . ?
C2 B3 B4 104.6(2) . . ?
B8 B3 B4 60.4(2) . . ?
B7 B3 B4 107.9(3) . . ?
C1 B4 B9 104.6(2) . . ?
C1 B4 B3 58.72(18) . . ?
B9 B4 B3 108.0(3) . . ?
C1 B4 B8 104.0(2) . . ?
B9 B4 B8 60.6(2) . . ?
B3 B4 B8 59.1(2) . . ?
C1 B4 B5 59.07(17) . . ?
B9 B4 B5 59.98(18) . . ?
B3 B4 B5 108.6(2) . . ?
B8 B4 B5 108.6(2) . . ?
C1 B4 S1 117.0(2) . . ?
B9 B4 S1 129.0(2) . . ?
B3 B4 S1 118.1(2) . . ?
B8 B4 S1 128.3(2) . . ?
B5 B4 S1 118.8(2) . . ?
C1 B5 B10 104.0(2) . . ?
C1 B5 B6 58.49(18) . . ?
B10 B5 B6 59.78(19) . . ?
C1 B5 B9 103.5(2) . . ?
B10 B5 B9 60.69(19) . . ?
B6 B5 B9 108.1(2) . . ?
C1 B5 B4 57.96(17) . . ?
B10 B5 B4 108.2(2) . . ?
B6 B5 B4 107.6(2) . . ?
B9 B5 B4 59.64(18) . . ?
C1 B5 S2 118.6(2) . . ?
B10 B5 S2 129.2(2) . . ?
B6 B5 S2 121.2(2) . . ?
B9 B5 S2 126.5(2) . . ?
B4 B5 S2 117.0(2) . . ?
C1 B6 C2 56.47(18) . . ?
C1 B6 B11 103.4(2) . . ?
C2 B6 B11 58.3(2) . . ?
C1 B6 B10 104.5(2) . . ?
C2 B6 B10 105.1(2) . . ?
B11 B6 B10 60.3(2) . . ?
C1 B6 B5 59.07(17) . . ?
C2 B6 B5 105.0(2) . . ?
B11 B6 B5 107.9(2) . . ?
B10 B6 B5 59.88(18) . . ?
C2 B7 B3 59.3(2) . . ?
C2 B7 B12 105.6(3) . . ?
B3 B7 B12 108.2(3) . . ?
C2 B7 B8 105.7(3) . . ?
B3 B7 B8 59.8(2) . . ?
B12 B7 B8 60.4(2) . . ?
C2 B7 B11 58.8(2) . . ?
B3 B7 B11 108.4(3) . . ?
B12 B7 B11 60.3(2) . . ?
B8 B7 B11 108.6(3) . . ?
B3 B8 B7 59.9(2) . . ?
B3 B8 B12 107.8(3) . . ?
B7 B8 B12 59.8(2) . . ?
B3 B8 B4 60.4(2) . . ?
B7 B8 B4 107.6(3) . . ?
B12 B8 B4 107.0(2) . . ?
B3 B8 B9 108.0(2) . . ?
B7 B8 B9 107.4(3) . . ?
B12 B8 B9 59.6(2) . . ?
B4 B8 B9 59.36(19) . . ?
B4 B9 B12 107.6(3) . . ?
B4 B9 B5 60.39(18) . . ?
B12 B9 B5 107.8(2) . . ?
B4 B9 B10 107.8(2) . . ?
B12 B9 B10 60.4(2) . . ?
B5 B9 B10 59.40(18) . . ?
B4 B9 B8 60.0(2) . . ?
B12 B9 B8 59.7(2) . . ?
B5 B9 B8 108.4(2) . . ?
B10 B9 B8 108.2(2) . . ?
B6 B10 B5 60.34(19) . . ?
B6 B10 B11 59.8(2) . . ?
B5 B10 B11 107.8(2) . . ?
B6 B10 B9 107.9(2) . . ?
B5 B10 B9 59.91(18) . . ?
B11 B10 B9 107.1(2) . . ?
B6 B10 B12 107.6(3) . . ?
B5 B10 B12 107.4(2) . . ?
B11 B10 B12 59.7(2) . . ?
B9 B10 B12 59.4(2) . . ?
C2 B11 B6 59.9(2) . . ?
C2 B11 B7 58.4(2) . . ?
B6 B11 B7 108.7(3) . . ?
C2 B11 B10 105.9(2) . . ?
B6 B11 B10 59.8(2) . . ?
B7 B11 B10 108.7(3) . . ?
C2 B11 B12 104.9(3) . . ?
B6 B11 B12 108.4(2) . . ?
B7 B11 B12 59.8(2) . . ?
B10 B11 B12 60.7(2) . . ?
B7 B12 B11 60.0(2) . . ?
B7 B12 B9 108.3(3) . . ?
B11 B12 B9 107.8(3) . . ?
B7 B12 B8 59.9(2) . . ?
B11 B12 B8 108.0(3) . . ?
B9 B12 B8 60.7(2) . . ?
B7 B12 B10 108.0(3) . . ?
B11 B12 B10 59.6(2) . . ?
B9 B12 B10 60.22(19) . . ?
B8 B12 B10 108.8(2) . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2018141'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan CHAN'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H22 B10 O2 S2'
_chemical_formula_weight         406.54

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'
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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   19.5554(9)
_cell_length_b                   12.2522(9)
_cell_length_c                   8.6766(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2078.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    217
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19687
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1932
_reflns_number_gt                1756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0441P)²+2.6533P] 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 758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1932
_refine_ls_number_parameters     148
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 0.40594(7) 0.11641(11) 0.16557(17) 0.0612(4) Uani 1 1 d . . . . .
C1 C 0.5000 0.1663(5) 0.4470(7) 0.0356(13) Uani 1 2 d S T P . .
H1 H 0.5000 0.0783 0.4721 0.043 Uiso 1 2 calc R U P . .
C2 C 0.5000 0.2559(5) 0.5880(7) 0.0394(14) Uani 1 2 d S T P . .
C13 C 0.5000 0.2151(6) 0.7517(8) 0.059(2) Uani 1 2 d S T P . .
H13A H 0.5000 0.2761 0.8211 0.088 Uiso 1 2 calc R U P . .
H13B H 0.4599 0.1716 0.7692 0.088 Uiso 0.5 1 calc R U P . .
H13C H 0.5401 0.1716 0.7692 0.088 Uiso 0.5 1 calc R U P . .
C21 C 0.3240(3) 0.1097(4) 0.2506(5) 0.0485(12) Uani 1 1 d . . . . .
C22 C 0.3062(3) 0.0219(4) 0.3423(7) 0.0641(15) Uani 1 1 d . . . . .
H22A H 0.3375 -0.0341 0.3594 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2426(3) 0.0172(6) 0.4078(9) 0.0817(19) Uani 1 1 d . . . . .
H23A H 0.2305 -0.0428 0.4675 0.098 Uiso 1 1 calc R U . . .
C24 C 0.1963(3) 0.1006(6) 0.3860(8) 0.0771(19) Uani 1 1 d . . . . .
H24A H 0.1536 0.0979 0.4330 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2133(3) 0.1857(5) 0.2965(7) 0.0669(16) Uani 1 1 d . . . . .
H25A H 0.1818 0.2415 0.2808 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2768(3) 0.1918(4) 0.2273(6) 0.0572(13) Uani 1 1 d . . . . .
H26A H 0.2877 0.2512 0.1652 0.069 Uiso 1 1 calc R U . . .
B3 B 0.4267(3) 0.2383(4) 0.4821(6) 0.0430(12) Uani 1 1 d . . . . .
H3 H 0.3793 0.2029 0.5287 0.052 Uiso 1 1 calc R U . . .
B4 B 0.4546(3) 0.2124(4) 0.2916(5) 0.0369(11) Uani 1 1 d . . . . .
B5 B 0.4547(3) 0.3690(4) 0.5346(6) 0.0431(12) Uani 1 1 d . . . . .
H5 H 0.4251 0.4198 0.6151 0.052 Uiso 1 1 calc R U . . .
B6 B 0.4265(3) 0.3439(4) 0.3428(7) 0.0482(13) Uani 1 1 d . . . . .
H6 H 0.3788 0.3785 0.2968 0.058 Uiso 1 1 calc R U . . .
B7 B 0.5000 0.3285(5) 0.2257(9) 0.0446(18) Uani 1 2 d S T P . .
H7 H 0.5000 0.3533 0.1038 0.054 Uiso 1 2 calc R U P . .
B8 B 0.5000 0.4247(6) 0.3780(9) 0.050(2) Uani 1 2 d S T P . .
H8 H 0.5000 0.5131 0.3559 0.060 Uiso 1 2 calc R U P . .
O1 O 0.4309(4) 0.0162(6) 0.1677(14) 0.076(2) Uani 0.5 1 d . . P . .
O1' O 0.3939(4) 0.1771(7) 0.0231(8) 0.070(2) Uani 0.5 1 d . . P . .


_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 O1 1.321(7) . ?
S1 O1' 1.461(7) . ?
S1 C21 1.766(5) . ?
S1 B4 1.867(5) . ?
C1 C2 1.644(8) . ?
C1 B4 1.711(7) 4_655 ?
C1 B4 1.711(7) . ?
C1 B3 1.711(6) 4_655 ?
C1 B3 1.711(6) . ?
C2 C13 1.506(8) . ?
C2 B5 1.709(7) 4_655 ?
C2 B5 1.709(7) . ?
C2 B3 1.716(6) 4_655 ?
C2 B3 1.716(6) . ?
C21 C26 1.380(7) . ?
C21 C22 1.383(7) . ?
C22 C23 1.368(9) . ?
C23 C24 1.378(9) . ?
C24 C25 1.341(8) . ?
C25 C26 1.381(8) . ?
B3 B5 1.752(7) . ?
B3 B4 1.770(7) . ?
B3 B6 1.770(8) . ?
B4 B6 1.759(7) . ?
B4 B7 1.772(7) . ?
B4 B4 1.775(10) 4_655 ?
B5 B8 1.760(9) . ?
B5 B5 1.773(12) 4_655 ?
B5 B6 1.779(7) . ?
B6 B7 1.770(7) . ?
B6 B8 1.771(7) . ?
B7 B6 1.770(7) 4_655 ?
B7 B8 1.770(10) . ?
B7 B4 1.772(7) 4_655 ?
B8 B5 1.760(9) 4_655 ?
B8 B6 1.771(7) 4_655 ?

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
O1 S1 O1' 123.0(6) . . ?
O1 S1 C21 106.6(4) . . ?
O1' S1 C21 103.4(4) . . ?
O1 S1 B4 112.9(4) . . ?
O1' S1 B4 104.9(4) . . ?
C21 S1 B4 104.3(2) . . ?
C2 C1 B4 111.4(4) . 4_655 ?
C2 C1 B4 111.4(4) . . ?
B4 C1 B4 62.5(4) 4_655 . ?
C2 C1 B3 61.5(2) . 4_655 ?
B4 C1 B3 62.3(3) 4_655 4_655 ?
B4 C1 B3 113.9(4) . 4_655 ?
C2 C1 B3 61.5(2) . . ?
B4 C1 B3 113.9(4) 4_655 . ?
B4 C1 B3 62.3(3) . . ?
B3 C1 B3 113.8(5) 4_655 . ?
C13 C2 C1 118.7(5) . . ?
C13 C2 B5 121.6(4) . 4_655 ?
C1 C2 B5 109.9(4) . 4_655 ?
C13 C2 B5 121.6(4) . . ?
C1 C2 B5 109.9(4) . . ?
B5 C2 B5 62.5(4) 4_655 . ?
C13 C2 B3 117.6(3) . 4_655 ?
C1 C2 B3 61.2(2) . 4_655 ?
B5 C2 B3 61.5(3) 4_655 4_655 ?
B5 C2 B3 112.9(4) . 4_655 ?
C13 C2 B3 117.6(3) . . ?
C1 C2 B3 61.2(2) . . ?
B5 C2 B3 112.9(4) 4_655 . ?
B5 C2 B3 61.5(3) . . ?
B3 C2 B3 113.3(5) 4_655 . ?
C26 C21 C22 118.9(5) . . ?
C26 C21 S1 120.8(4) . . ?
C22 C21 S1 120.3(4) . . ?
C23 C22 C21 120.0(5) . . ?
C22 C23 C24 120.6(5) . . ?
C25 C24 C23 119.5(6) . . ?
C24 C25 C26 121.1(6) . . ?
C21 C26 C25 119.9(5) . . ?
C1 B3 C2 57.3(3) . . ?
C1 B3 B5 104.9(4) . . ?
C2 B3 B5 59.0(3) . . ?
C1 B3 B4 58.9(3) . . ?
C2 B3 B4 105.4(3) . . ?
B5 B3 B4 108.1(4) . . ?
C1 B3 B6 104.9(4) . . ?
C2 B3 B6 106.0(4) . . ?
B5 B3 B6 60.7(3) . . ?
B4 B3 B6 59.6(3) . . ?
C1 B4 B6 105.4(4) . . ?
C1 B4 B3 58.9(3) . . ?
B6 B4 B3 60.2(3) . . ?
C1 B4 B7 105.1(3) . . ?
B6 B4 B7 60.2(3) . . ?
B3 B4 B7 108.2(4) . . ?
C1 B4 B4 58.7(2) . 4_655 ?
B6 B4 B4 108.2(3) . 4_655 ?
B3 B4 B4 108.0(2) . 4_655 ?
B7 B4 B4 59.93(19) . 4_655 ?
C1 B4 S1 121.2(3) . . ?
B6 B4 S1 124.5(3) . . ?
B3 B4 S1 120.2(3) . . ?
B7 B4 S1 124.9(4) . . ?
B4 B4 S1 120.65(16) 4_655 . ?
C2 B5 B3 59.4(3) . . ?
C2 B5 B8 105.2(4) . . ?
B3 B5 B8 108.1(4) . . ?
C2 B5 B5 58.8(2) . 4_655 ?
B3 B5 B5 108.2(2) . 4_655 ?
B8 B5 B5 59.7(2) . 4_655 ?
C2 B5 B6 105.9(4) . . ?
B3 B5 B6 60.2(3) . . ?
B8 B5 B6 60.1(3) . . ?
B5 B5 B6 108.0(3) 4_655 . ?
B4 B6 B3 60.2(3) . . ?
B4 B6 B7 60.3(3) . . ?
B3 B6 B7 108.2(4) . . ?
B4 B6 B8 107.6(4) . . ?
B3 B6 B8 106.8(4) . . ?
B7 B6 B8 60.0(4) . . ?
B4 B6 B5 107.4(4) . . ?
B3 B6 B5 59.2(3) . . ?
B7 B6 B5 107.7(4) . . ?
B8 B6 B5 59.4(4) . . ?
B6 B7 B6 108.5(5) . 4_655 ?
B6 B7 B8 60.0(3) . . ?
B6 B7 B8 60.1(3) 4_655 . ?
B6 B7 B4 59.5(3) . . ?
B6 B7 B4 107.9(4) 4_655 . ?
B8 B7 B4 107.1(4) . . ?
B6 B7 B4 107.9(4) . 4_655 ?
B6 B7 B4 59.5(3) 4_655 4_655 ?
B8 B7 B4 107.1(4) . 4_655 ?
B4 B7 B4 60.1(4) . 4_655 ?
B5 B8 B5 60.5(5) 4_655 . ?
B5 B8 B7 108.6(4) 4_655 . ?
B5 B8 B7 108.6(4) . . ?
B5 B8 B6 109.0(5) 4_655 . ?
B5 B8 B6 60.5(3) . . ?
B7 B8 B6 60.0(3) . . ?
B5 B8 B6 60.5(3) 4_655 4_655 ?
B5 B8 B6 109.0(5) . 4_655 ?
B7 B8 B6 60.0(3) . 4_655 ?
B6 B8 B6 108.4(5) . 4_655 ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/6

