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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_xm1012_0m
_database_code_depnum_ccdc_archive 'CCDC 2116198'
loop_
_audit_author_name
_audit_author_address
'Ming Xu'
;Xi an Jiaotong University
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 B N O5 S, H2 O'
_chemical_formula_sum            'C21 H32 B N O6 S'
_chemical_formula_weight         437.34
_chemical_absolute_configuration S
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.2610(2)
_cell_length_b                   16.8304(6)
_cell_length_c                   18.6890(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2283.90(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.42
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1465 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8567.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.449
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4544
_reflns_number_total             4594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.029(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.3657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.971(13)
 0.029(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 C17(H17)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C23(H23)
3.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.81444(5) 0.19444(2) 0.11724(2) 0.02235(9) Uani 1 1 d . . . . .
O5 O 0.67892(15) 0.36650(6) -0.34077(5) 0.0186(2) Uani 1 1 d . . . . .
O3 O 0.79395(15) 0.23077(6) -0.31623(5) 0.0198(2) Uani 1 1 d . . . . .
O2 O 0.76212(16) 0.12693(6) -0.23982(5) 0.0218(2) Uani 1 1 d . . . . .
O4 O 0.99059(14) 0.34496(6) -0.35644(6) 0.0188(2) Uani 1 1 d . . . . .
O6 O 0.7292(2) 0.43781(7) -0.06648(6) 0.0345(3) Uani 1 1 d . . . . .
C6 C 0.7959(2) 0.30088(8) -0.07880(8) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.82704(19) 0.25114(7) -0.19929(6) 0.0170(2) Uani 1 1 d . . . . .
C8 C 0.8409(2) 0.15998(9) -0.09488(8) 0.0218(3) Uani 1 1 d . . . . .
H8 H 0.857275 0.115237 -0.125218 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8203(2) 0.23580(8) -0.12451(7) 0.0167(3) Uani 1 1 d . . . . .
C10 C 0.7927(2) 0.20173(8) -0.25402(8) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.7957(2) 0.28997(9) -0.00467(8) 0.0193(3) Uani 1 1 d . . . . .
H11 H 0.781762 0.334598 0.025977 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7586(2) 0.38253(9) -0.10677(8) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.7498(2) 0.39157(8) -0.18683(8) 0.0206(3) Uani 1 1 d . . . . .
H14A H 0.788667 0.446042 -0.199912 0.025 Uiso 1 1 calc R U . . .
H14B H 0.620725 0.384564 -0.202742 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5862(2) 0.41561(11) -0.45690(10) 0.0274(4) Uani 1 1 d . . . . .
H15A H 0.548420 0.361076 -0.467981 0.041 Uiso 1 1 calc R U . . .
H15B H 0.631570 0.441401 -0.500479 0.041 Uiso 1 1 calc R U . . .
H15C H 0.480411 0.445285 -0.438260 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8157(2) 0.21483(9) 0.02467(8) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.8711(2) 0.33208(8) -0.22569(8) 0.0167(3) Uani 1 1 d . . . . .
H17 H 1.003514 0.344287 -0.215930 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7156(3) -0.00948(9) -0.25434(9) 0.0279(4) Uani 1 1 d . . . . .
H18A H 0.836018 -0.017332 -0.231754 0.042 Uiso 1 1 calc R U . . .
H18B H 0.689039 -0.054302 -0.286189 0.042 Uiso 1 1 calc R U . . .
H18C H 0.620307 -0.006214 -0.217312 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8231(3) 0.29099(10) 0.15785(8) 0.0275(3) Uani 1 1 d . . . . .
H19A H 0.711796 0.320813 0.145255 0.041 Uiso 1 1 calc R U . . .
H19B H 0.931843 0.319602 0.140520 0.041 Uiso 1 1 calc R U . . .
H19C H 0.830349 0.285275 0.209960 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7744(2) 0.49835(9) -0.37420(9) 0.0260(3) Uani 1 1 d . . . . .
H20A H 0.662397 0.519391 -0.351883 0.039 Uiso 1 1 calc R U . . .
H20B H 0.809571 0.532288 -0.414557 0.039 Uiso 1 1 calc R U . . .
H20C H 0.874251 0.497453 -0.338948 0.039 Uiso 1 1 calc R U . . .
B1 B 0.8372(2) 0.32725(9) -0.31198(9) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.7384(2) 0.41417(9) -0.40101(8) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.8375(2) 0.15016(9) -0.02132(8) 0.0226(3) Uani 1 1 d . . . . .
H23 H 0.850334 0.098358 -0.001760 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9176(2) 0.37124(9) -0.42454(8) 0.0196(3) Uani 1 1 d . . . . .
C25 C 0.5297(3) 0.08676(11) -0.32734(11) 0.0336(4) Uani 1 1 d . . . . .
H25A H 0.439781 0.088852 -0.288294 0.050 Uiso 1 1 calc R U . . .
H25B H 0.493154 0.045767 -0.361758 0.050 Uiso 1 1 calc R U . . .
H25C H 0.534499 0.138454 -0.351404 0.050 Uiso 1 1 calc R U . . .
C26 C 1.0596(2) 0.42450(11) -0.46023(9) 0.0274(4) Uani 1 1 d . . . . .
H26A H 1.102727 0.464395 -0.425908 0.041 Uiso 1 1 calc R U . . .
H26B H 1.003589 0.451165 -0.501452 0.041 Uiso 1 1 calc R U . . .
H26C H 1.164092 0.392263 -0.476350 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8809(3) 0.29835(11) -0.47119(9) 0.0281(4) Uani 1 1 d . . . . .
H27A H 0.993332 0.266404 -0.474737 0.042 Uiso 1 1 calc R U . . .
H27B H 0.843067 0.315520 -0.519097 0.042 Uiso 1 1 calc R U . . .
H27C H 0.782604 0.266392 -0.449647 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7177(2) 0.06702(9) -0.29734(8) 0.0231(3) Uani 1 1 d . . . . .
C29 C 0.8686(3) 0.06572(11) -0.35329(11) 0.0376(4) Uani 1 1 d . . . . .
H29A H 0.860467 0.113705 -0.382826 0.056 Uiso 1 1 calc R U . . .
H29B H 0.854023 0.018665 -0.383653 0.056 Uiso 1 1 calc R U . . .
H29C H 0.988918 0.063948 -0.329590 0.056 Uiso 1 1 calc R U . . .
O1 O 0.8420(2) 0.21675(11) 0.31804(10) 0.0554(5) Uani 1 1 d G . . . .
H1A H 0.932948 0.186704 0.331639 0.083 Uiso 1 1 d G U . . .
H1B H 0.744165 0.192964 0.334270 0.083 Uiso 1 1 d G 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 C16 1.7637(15) . ?
S1 C19 1.7945(17) . ?
O5 B1 1.4309(19) . ?
O5 C22 1.4482(17) . ?
O3 C10 1.2612(18) . ?
O3 B1 1.6558(18) . ?
O2 C10 1.3054(17) . ?
O2 C28 1.5088(17) . ?
O4 B1 1.421(2) . ?
O4 C24 1.4479(18) . ?
O6 C13 1.2158(19) . ?
C6 C9 1.400(2) . ?
C6 C11 1.398(2) . ?
C6 C13 1.4949(19) . ?
N1 C9 1.4219(18) . ?
N1 C10 1.3418(19) . ?
N1 C17 1.4838(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(2) . ?
C8 C23 1.385(2) . ?
C11 H11 0.9500 . ?
C11 C16 1.3860(19) . ?
C13 C14 1.505(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.519(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C22 1.521(2) . ?
C16 C23 1.396(2) . ?
C17 H17 1.0000 . ?
C17 B1 1.633(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C28 1.518(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C22 1.525(2) . ?
C22 C24 1.552(2) . ?
C23 H23 0.9500 . ?
C24 C26 1.520(2) . ?
C24 C27 1.528(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C28 1.512(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.515(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8700 . ?

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
C16 S1 C19 103.80(7) . . ?
B1 O5 C22 107.98(11) . . ?
C10 O3 B1 109.71(11) . . ?
C10 O2 C28 122.40(11) . . ?
B1 O4 C24 106.94(11) . . ?
C9 C6 C13 121.91(13) . . ?
C11 C6 C9 120.14(13) . . ?
C11 C6 C13 117.86(13) . . ?
C9 N1 C17 120.07(12) . . ?
C10 N1 C9 129.07(12) . . ?
C10 N1 C17 110.83(11) . . ?
C9 C8 H8 120.0 . . ?
C23 C8 H8 120.0 . . ?
C23 C8 C9 119.98(14) . . ?
C6 C9 N1 117.51(12) . . ?
C8 C9 C6 119.05(13) . . ?
C8 C9 N1 123.43(13) . . ?
O3 C10 O2 124.22(13) . . ?
O3 C10 N1 117.46(12) . . ?
O2 C10 N1 118.31(13) . . ?
C6 C11 H11 119.6 . . ?
C16 C11 C6 120.80(13) . . ?
C16 C11 H11 119.6 . . ?
O6 C13 C6 121.24(13) . . ?
O6 C13 C14 122.06(14) . . ?
C6 C13 C14 116.63(13) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C17 112.58(12) . . ?
H14A C14 H14B 107.8 . . ?
C17 C14 H14A 109.1 . . ?
C17 C14 H14B 109.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C15 H15A 109.5 . . ?
C22 C15 H15B 109.5 . . ?
C22 C15 H15C 109.5 . . ?
C11 C16 S1 124.41(11) . . ?
C11 C16 C23 118.66(13) . . ?
C23 C16 S1 116.93(11) . . ?
N1 C17 C14 108.73(12) . . ?
N1 C17 H17 109.6 . . ?
N1 C17 B1 104.49(11) . . ?
C14 C17 H17 109.6 . . ?
C14 C17 B1 114.69(12) . . ?
B1 C17 H17 109.6 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C18 H18A 109.5 . . ?
C28 C18 H18B 109.5 . . ?
C28 C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
O5 B1 O3 106.40(11) . . ?
O5 B1 C17 117.98(13) . . ?
O4 B1 O5 108.23(12) . . ?
O4 B1 O3 109.06(12) . . ?
O4 B1 C17 116.67(13) . . ?
C17 B1 O3 97.17(10) . . ?
O5 C22 C15 109.03(13) . . ?
O5 C22 C20 108.08(12) . . ?
O5 C22 C24 102.26(11) . . ?
C15 C22 C20 109.59(13) . . ?
C15 C22 C24 114.97(13) . . ?
C20 C22 C24 112.44(13) . . ?
C8 C23 C16 121.35(14) . . ?
C8 C23 H23 119.3 . . ?
C16 C23 H23 119.3 . . ?
O4 C24 C22 101.53(11) . . ?
O4 C24 C26 108.52(13) . . ?
O4 C24 C27 108.67(13) . . ?
C26 C24 C22 114.74(13) . . ?
C26 C24 C27 109.96(14) . . ?
C27 C24 C22 112.87(13) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C18 101.06(11) . . ?
O2 C28 C25 108.08(13) . . ?
O2 C28 C29 110.30(13) . . ?
C25 C28 C18 111.93(14) . . ?
C25 C28 C29 113.58(15) . . ?
C29 C28 C18 111.13(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H1A O1 H1B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C16 C23 C8 -179.79(14) . . . . ?
O5 C22 C24 O4 -34.82(13) . . . . ?
O5 C22 C24 C26 -151.63(13) . . . . ?
O5 C22 C24 C27 81.32(14) . . . . ?
O6 C13 C14 C17 153.23(16) . . . . ?
C6 C11 C16 S1 -179.17(12) . . . . ?
C6 C11 C16 C23 0.5(2) . . . . ?
C6 C13 C14 C17 -29.8(2) . . . . ?
N1 C17 B1 O5 107.59(14) . . . . ?
N1 C17 B1 O3 -5.30(13) . . . . ?
N1 C17 B1 O4 -120.85(13) . . . . ?
C9 C6 C11 C16 -1.4(2) . . . . ?
C9 C6 C13 O6 176.56(16) . . . . ?
C9 C6 C13 C14 -0.4(2) . . . . ?
C9 N1 C10 O3 174.66(14) . . . . ?
C9 N1 C10 O2 -6.1(2) . . . . ?
C9 N1 C17 C14 -49.59(18) . . . . ?
C9 N1 C17 B1 -172.50(13) . . . . ?
C9 C8 C23 C16 -0.7(3) . . . . ?
C10 O3 B1 O5 -118.03(13) . . . . ?
C10 O3 B1 O4 125.44(13) . . . . ?
C10 O3 B1 C17 3.97(14) . . . . ?
C10 O2 C28 C18 174.31(14) . . . . ?
C10 O2 C28 C25 -68.04(18) . . . . ?
C10 O2 C28 C29 56.67(19) . . . . ?
C10 N1 C9 C6 -157.30(15) . . . . ?
C10 N1 C9 C8 24.2(2) . . . . ?
C10 N1 C17 C14 128.51(13) . . . . ?
C10 N1 C17 B1 5.61(16) . . . . ?
C11 C6 C9 N1 -177.37(14) . . . . ?
C11 C6 C9 C8 1.2(2) . . . . ?
C11 C6 C13 O6 0.1(2) . . . . ?
C11 C6 C13 C14 -176.87(14) . . . . ?
C11 C16 C23 C8 0.5(3) . . . . ?
C13 C6 C9 N1 6.2(2) . . . . ?
C13 C6 C9 C8 -175.22(14) . . . . ?
C13 C6 C11 C16 175.17(15) . . . . ?
C13 C14 C17 N1 52.07(17) . . . . ?
C13 C14 C17 B1 168.60(13) . . . . ?
C14 C17 B1 O5 -11.35(19) . . . . ?
C14 C17 B1 O3 -124.24(12) . . . . ?
C14 C17 B1 O4 120.20(14) . . . . ?
C15 C22 C24 O4 -152.82(13) . . . . ?
C15 C22 C24 C26 90.37(17) . . . . ?
C15 C22 C24 C27 -36.67(18) . . . . ?
C17 N1 C9 C6 20.4(2) . . . . ?
C17 N1 C9 C8 -158.05(14) . . . . ?
C17 N1 C10 O3 -3.23(19) . . . . ?
C17 N1 C10 O2 176.05(13) . . . . ?
C19 S1 C16 C11 -9.62(17) . . . . ?
C19 S1 C16 C23 170.69(14) . . . . ?
C20 C22 C24 O4 80.85(14) . . . . ?
C20 C22 C24 C26 -35.96(18) . . . . ?
C20 C22 C24 C27 -163.00(13) . . . . ?
B1 O5 C22 C15 146.38(13) . . . . ?
B1 O5 C22 C20 -94.56(14) . . . . ?
B1 O5 C22 C24 24.24(14) . . . . ?
B1 O3 C10 O2 179.91(14) . . . . ?
B1 O3 C10 N1 -0.85(17) . . . . ?
B1 O4 C24 C22 33.31(14) . . . . ?
B1 O4 C24 C26 154.56(13) . . . . ?
B1 O4 C24 C27 -85.88(14) . . . . ?
C22 O5 B1 O3 -121.40(11) . . . . ?
C22 O5 B1 O4 -4.32(16) . . . . ?
C22 O5 B1 C17 130.92(13) . . . . ?
C23 C8 C9 C6 -0.2(2) . . . . ?
C23 C8 C9 N1 178.28(16) . . . . ?
C24 O4 B1 O5 -19.46(15) . . . . ?
C24 O4 B1 O3 95.90(13) . . . . ?
C24 O4 B1 C17 -155.37(12) . . . . ?
C28 O2 C10 O3 -2.3(2) . . . . ?
C28 O2 C10 N1 178.50(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.971(13)
2 0.029(13)

