# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_20220609dl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2290846'
loop_
_audit_author_name
_audit_author_address
'wei-xu fwxdk'
;northwestern polytechnical university
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H29 B F2 O3 S'
_chemical_formula_sum            'C40 H29 B F2 O3 S'
_chemical_formula_weight         638.50
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9692(11)
_cell_length_b                   9.4628(12)
_cell_length_c                   22.723(3)
_cell_angle_alpha                84.954(5)
_cell_angle_beta                 84.216(6)
_cell_angle_gamma                70.775(5)
_cell_volume                     1607.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      63.70
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1772 before and 0.0892 after correction. The Ratio of minimum to maximum transmission is 0.7930. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21244
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4113
_reflns_number_total             5654
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+1.8767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40-C39
 1.5 with sigma of 0.02
 C38-C37
 1.26 with sigma of 0.02
3. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C37, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, S1, C39, C40, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C40 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C38 \\sim C40 \\sim C39: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C14(H14), C10(H10), C37(H37), C16(H16), C26(H26), C13(H13), C4(H4),
 C34(H34), C30(H30), C23(H23), C20(H20), C6(H6), C3(H3), C25(H25), C33(H33),
 C18(H18), C32(H32), C17(H17), C29(H29), C12(H12), C1(H1), C19(H19), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
F2 F 1.3024(3) -0.2375(3) 0.43275(10) 0.0547(6) Uani 1 1 d . . . . .
O1 O 0.7740(3) 0.6245(2) 0.29838(10) 0.0347(6) Uani 1 1 d . . . . .
O2 O 1.0752(3) -0.0503(3) 0.38847(11) 0.0384(6) Uani 1 1 d . . . . .
O3 O 1.0165(3) -0.2430(3) 0.45965(12) 0.0421(6) Uani 1 1 d . . . . .
F1 F 1.1510(5) -0.2975(3) 0.36561(10) 0.0777(10) Uani 1 1 d . . . . .
C21 C 0.6360(4) 1.1464(4) 0.21106(14) 0.0287(7) Uani 1 1 d . . . . .
C7 C 0.6264(4) 1.2872(4) 0.17410(14) 0.0271(7) Uani 1 1 d . . . . .
C5 C 0.4522(4) 1.4095(4) 0.17863(14) 0.0277(7) Uani 1 1 d . . . . .
C15 C 0.9236(4) 1.1805(4) 0.11740(13) 0.0279(7) Uani 1 1 d . . . . .
C8 C 0.7622(4) 1.3070(4) 0.13646(14) 0.0276(7) Uani 1 1 d . . . . .
C22 C 0.7891(5) 1.0596(4) 0.23821(14) 0.0302(7) Uani 1 1 d . . . . .
H22 H 0.8939 1.0875 0.2317 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7520(4) 1.4582(4) 0.10858(14) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.7857(5) 1.4792(4) 0.04744(14) 0.0323(8) Uani 1 1 d . . . . .
H14 H 0.8179 1.3957 0.0234 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8899(4) 0.2011(4) 0.38434(14) 0.0291(7) Uani 1 1 d . . . . .
C10 C 0.7120(4) 1.5831(4) 0.14281(15) 0.0310(7) Uani 1 1 d . . . . .
H10 H 0.6932 1.5711 0.1846 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7748(5) -0.1914(4) 0.52983(15) 0.0363(6) Uani 1 1 d D U . . .
C37 C 0.6242(4) -0.0907(4) 0.57176(13) 0.0269(6) Uani 1 1 d D U . . .
H37 H 0.5722 0.0153 0.5700 0.032 Uiso 1 1 calc R U . . .
C40 C 0.5846(5) -0.1999(4) 0.61372(17) 0.0397(7) Uani 1 1 d D U . . .
H40 H 0.490(5) -0.166(4) 0.6449(18) 0.048 Uiso 1 1 d . U . . .
C39 C 0.6812(5) -0.3476(4) 0.60734(17) 0.0417(7) Uani 1 1 d D U . . .
H39 H 0.658(5) -0.437(5) 0.6285(18) 0.050 Uiso 1 1 d . U . . .
S1 S 0.83265(15) -0.37984(12) 0.54948(5) 0.0522(3) Uani 1 1 d . U . . .
C16 C 1.0934(5) 1.1875(4) 0.11986(15) 0.0339(8) Uani 1 1 d . . . . .
H16 H 1.1087 1.2726 0.1350 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4843(5) 1.1013(4) 0.22227(15) 0.0325(8) Uani 1 1 d . . . . .
H26 H 0.3768 1.1598 0.2054 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8064(4) 0.4893(4) 0.32901(14) 0.0302(7) Uani 1 1 d . . . . .
C36 C 0.8750(5) -0.1405(4) 0.48054(15) 0.0323(8) Uani 1 1 d . . . . .
C13 C 0.7727(5) 1.6201(4) 0.02135(15) 0.0360(8) Uani 1 1 d . . . . .
H13 H 0.7944 1.6321 -0.0204 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6417(5) 0.8883(4) 0.28440(14) 0.0317(8) Uani 1 1 d . . . . .
C4 C 0.3525(4) 1.4544(4) 0.12922(15) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.3989 1.4095 0.0927 0.037 Uiso 1 1 calc R U . . .
C35 C 0.9309(5) 0.0489(4) 0.41122(14) 0.0320(8) Uani 1 1 d . . . . .
C34 C 0.8278(5) 0.0059(4) 0.45762(15) 0.0345(8) Uani 1 1 d . . . . .
H34 H 0.7235 0.0782 0.4738 0.041 Uiso 1 1 calc R U . . .
C30 C 0.9832(5) 0.2302(4) 0.33046(15) 0.0330(8) Uani 1 1 d . . . . .
H30 H 1.0767 0.1506 0.3131 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7910(5) 0.9337(4) 0.27444(15) 0.0335(8) Uani 1 1 d . . . . .
H23 H 0.8966 0.8775 0.2928 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9047(5) 1.0564(4) 0.09296(15) 0.0330(8) Uani 1 1 d . . . . .
H20 H 0.7888 1.0514 0.0901 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3819(5) 1.4778(4) 0.23152(15) 0.0380(9) Uani 1 1 d . . . . .
H6 H 0.4466 1.4472 0.2659 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1874(5) 1.5631(4) 0.13281(16) 0.0353(8) Uani 1 1 d . . . . .
H3 H 0.1191 1.5903 0.0992 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4881(5) 0.9729(4) 0.25744(15) 0.0357(8) Uani 1 1 d . . . . .
H25 H 0.3849 0.9426 0.2632 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7153(5) 0.4653(4) 0.38273(15) 0.0322(8) Uani 1 1 d . . . . .
H33 H 0.6253 0.5461 0.4008 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6994(5) 1.7237(4) 0.11661(16) 0.0345(8) Uani 1 1 d . . . . .
H11 H 0.673(5) 1.812(4) 0.1396(17) 0.041 Uiso 1 1 d . U . . .
C18 C 1.2213(5) 0.9476(4) 0.07680(17) 0.0412(9) Uani 1 1 d . . . . .
H18 H 1.3228 0.8681 0.0634 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7582(5) 0.3218(4) 0.40925(15) 0.0318(8) Uani 1 1 d . . . . .
H32 H 0.6956 0.3052 0.4456 0.038 Uiso 1 1 calc R U . . .
C17 C 1.2422(5) 1.0706(4) 0.10026(17) 0.0411(9) Uani 1 1 d . . . . .
H17 H 1.3584 1.0753 0.1030 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9405(5) 0.3706(4) 0.30332(15) 0.0346(8) Uani 1 1 d . . . . .
H29 H 1.0024 0.3875 0.2668 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7286(5) 1.7432(4) 0.05526(16) 0.0346(8) Uani 1 1 d . . . . .
H12 H 0.7184 1.8397 0.0371 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6446(5) 0.7525(4) 0.32472(16) 0.0384(9) Uani 1 1 d . . . . .
H27A H 0.6777 0.7640 0.3644 0.046 Uiso 1 1 calc R U . . .
H27B H 0.5254 0.7398 0.3291 0.046 Uiso 1 1 calc R U . . .
C1 C 0.2183(5) 1.5899(4) 0.23431(16) 0.0432(9) Uani 1 1 d . . . . .
H1 H 0.1729 1.6377 0.2703 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0517(5) 0.9413(4) 0.07297(16) 0.0396(9) Uani 1 1 d . . . . .
H19 H 1.0364 0.8578 0.0566 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1207(5) 1.6328(4) 0.18518(16) 0.0397(9) Uani 1 1 d . . . . .
H2 H 0.0083 1.7097 0.1873 0.048 Uiso 1 1 calc R U . . .
B1 B 1.1396(6) -0.2093(5) 0.41100(18) 0.0397(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 B1 1.370(5) . ?
O1 C28 1.360(4) . ?
O1 C27 1.439(4) . ?
O2 C35 1.314(4) . ?
O2 B1 1.483(5) . ?
O3 C36 1.300(4) . ?
O3 B1 1.487(5) . ?
F1 B1 1.360(5) . ?
C21 C7 1.495(4) . ?
C21 C22 1.395(5) . ?
C21 C26 1.402(5) . ?
C7 C5 1.487(5) . ?
C7 C8 1.363(5) . ?
C5 C4 1.395(5) . ?
C5 C6 1.392(5) . ?
C15 C8 1.497(5) . ?
C15 C16 1.383(5) . ?
C15 C20 1.399(5) . ?
C8 C9 1.492(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C9 C14 1.397(4) . ?
C9 C10 1.403(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(5) . ?
C31 C35 1.459(5) . ?
C31 C30 1.421(5) . ?
C31 C32 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C38 C37 1.560(5) . ?
C38 S1 1.718(4) . ?
C38 C36 1.449(5) . ?
C37 H37 0.9500 . ?
C37 C40 1.434(5) . ?
C40 H40 0.97(4) . ?
C40 C39 1.368(5) . ?
C39 H39 0.99(4) . ?
C39 S1 1.670(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(5) . ?
C28 C33 1.396(5) . ?
C28 C29 1.394(5) . ?
C36 C34 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(5) . ?
C24 C23 1.385(5) . ?
C24 C25 1.391(5) . ?
C24 C27 1.506(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(5) . ?
C35 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.365(5) . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(5) . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.384(5) . ?
C11 H11 0.98(4) . ?
C11 C12 1.396(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(5) . ?
C18 C19 1.384(5) . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C19 H19 0.9500 . ?
C2 H2 0.9500 . ?

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
C28 O1 C27 117.8(2) . . ?
C35 O2 B1 123.3(3) . . ?
C36 O3 B1 122.4(3) . . ?
C22 C21 C7 122.6(3) . . ?
C22 C21 C26 117.3(3) . . ?
C26 C21 C7 120.0(3) . . ?
C5 C7 C21 115.8(3) . . ?
C8 C7 C21 124.6(3) . . ?
C8 C7 C5 119.6(3) . . ?
C4 C5 C7 119.5(3) . . ?
C6 C5 C7 121.9(3) . . ?
C6 C5 C4 118.6(3) . . ?
C16 C15 C8 121.2(3) . . ?
C16 C15 C20 118.5(3) . . ?
C20 C15 C8 120.2(3) . . ?
C7 C8 C15 123.2(3) . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 C15 115.8(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C14 C9 C8 120.9(3) . . ?
C14 C9 C10 117.8(3) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C30 C31 C35 120.4(3) . . ?
C32 C31 C35 122.1(3) . . ?
C32 C31 C30 117.5(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C37 C38 S1 114.2(2) . . ?
C36 C38 C37 126.6(3) . . ?
C36 C38 S1 119.0(3) . . ?
C38 C37 H37 129.1 . . ?
C40 C37 C38 101.9(3) . . ?
C40 C37 H37 129.1 . . ?
C37 C40 H40 119(2) . . ?
C39 C40 C37 118.0(4) . . ?
C39 C40 H40 123(2) . . ?
C40 C39 H39 128(2) . . ?
C40 C39 S1 114.9(3) . . ?
S1 C39 H39 117(2) . . ?
C39 S1 C38 91.08(19) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.4 . . ?
O1 C28 C33 124.3(3) . . ?
O1 C28 C29 115.5(3) . . ?
C29 C28 C33 120.2(3) . . ?
O3 C36 C38 115.1(3) . . ?
O3 C36 C34 121.6(3) . . ?
C34 C36 C38 123.3(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 C27 120.6(3) . . ?
C25 C24 C27 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
O2 C35 C31 115.8(3) . . ?
O2 C35 C34 120.0(3) . . ?
C34 C35 C31 124.2(3) . . ?
C36 C34 C35 120.8(3) . . ?
C36 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C28 C33 H33 120.5 . . ?
C32 C33 C28 118.9(3) . . ?
C32 C33 H33 120.5 . . ?
C10 C11 H11 122(2) . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 117(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 119.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
O1 C27 C24 107.5(3) . . ?
O1 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
C24 C27 H27A 110.2 . . ?
C24 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 H1 119.8 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
F2 B1 O2 108.6(3) . . ?
F2 B1 O3 108.2(3) . . ?
O2 B1 O3 111.8(3) . . ?
F1 B1 F2 111.3(4) . . ?
F1 B1 O2 108.4(3) . . ?
F1 B1 O3 108.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C28 C33 C32 178.9(3) . . . . ?
O1 C28 C29 C30 -179.9(3) . . . . ?
O2 C35 C34 C36 0.1(5) . . . . ?
O3 C36 C34 C35 -0.1(5) . . . . ?
C21 C7 C5 C4 -114.4(3) . . . . ?
C21 C7 C5 C6 63.3(4) . . . . ?
C21 C7 C8 C15 13.8(5) . . . . ?
C21 C7 C8 C9 -170.2(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C21 C26 C25 C24 2.4(5) . . . . ?
C7 C21 C22 C23 176.9(3) . . . . ?
C7 C21 C26 C25 -178.6(3) . . . . ?
C7 C5 C4 C3 177.3(3) . . . . ?
C7 C5 C6 C1 -179.1(3) . . . . ?
C7 C8 C9 C14 -129.3(3) . . . . ?
C7 C8 C9 C10 52.0(4) . . . . ?
C5 C7 C8 C15 -164.1(3) . . . . ?
C5 C7 C8 C9 12.0(5) . . . . ?
C5 C4 C3 C2 2.1(5) . . . . ?
C5 C6 C1 C2 1.7(6) . . . . ?
C15 C8 C9 C14 47.0(4) . . . . ?
C15 C8 C9 C10 -131.7(3) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C15 C20 C19 C18 -0.2(5) . . . . ?
C8 C7 C5 C4 63.6(4) . . . . ?
C8 C7 C5 C6 -118.7(4) . . . . ?
C8 C15 C16 C17 -178.1(3) . . . . ?
C8 C15 C20 C19 177.5(3) . . . . ?
C8 C9 C14 C13 178.7(3) . . . . ?
C8 C9 C10 C11 -178.8(3) . . . . ?
C22 C21 C7 C5 -144.0(3) . . . . ?
C22 C21 C7 C8 38.1(5) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
C9 C14 C13 C12 1.0(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C14 C9 C10 C11 2.5(5) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
C31 C35 C34 C36 179.7(3) . . . . ?
C31 C30 C29 C28 1.5(5) . . . . ?
C10 C9 C14 C13 -2.6(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C38 C37 C40 C39 1.1(4) . . . . ?
C38 C36 C34 C35 178.6(3) . . . . ?
C37 C38 S1 C39 0.4(3) . . . . ?
C37 C38 C36 O3 166.8(3) . . . . ?
C37 C38 C36 C34 -11.9(5) . . . . ?
C37 C40 C39 S1 -1.0(5) . . . . ?
C40 C39 S1 C38 0.3(3) . . . . ?
S1 C38 C37 C40 -0.9(3) . . . . ?
S1 C38 C36 O3 -8.1(4) . . . . ?
S1 C38 C36 C34 173.2(3) . . . . ?
C16 C15 C8 C7 -131.1(3) . . . . ?
C16 C15 C8 C9 52.6(4) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
C26 C21 C7 C5 32.5(4) . . . . ?
C26 C21 C7 C8 -145.4(3) . . . . ?
C26 C21 C22 C23 0.4(5) . . . . ?
C28 O1 C27 C24 176.5(3) . . . . ?
C28 C33 C32 C31 0.5(5) . . . . ?
C36 O3 B1 F2 116.6(3) . . . . ?
C36 O3 B1 O2 -2.9(5) . . . . ?
C36 O3 B1 F1 -122.5(4) . . . . ?
C36 C38 C37 C40 -176.0(3) . . . . ?
C36 C38 S1 C39 175.9(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C3 C2 C1 -1.8(6) . . . . ?
C35 O2 B1 F2 -116.3(4) . . . . ?
C35 O2 B1 O3 3.0(5) . . . . ?
C35 O2 B1 F1 122.7(4) . . . . ?
C35 C31 C30 C29 176.8(3) . . . . ?
C35 C31 C32 C33 -177.8(3) . . . . ?
C30 C31 C35 O2 11.1(5) . . . . ?
C30 C31 C35 C34 -168.6(3) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C23 C24 C27 O1 -63.7(4) . . . . ?
C20 C15 C8 C7 53.1(4) . . . . ?
C20 C15 C8 C9 -123.1(3) . . . . ?
C20 C15 C16 C17 -2.2(5) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
C25 C24 C23 C22 -0.5(5) . . . . ?
C25 C24 C27 O1 117.8(3) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C32 C31 C35 O2 -170.0(3) . . . . ?
C32 C31 C35 C34 10.3(5) . . . . ?
C32 C31 C30 C29 -2.1(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C29 C28 C33 C32 -1.2(5) . . . . ?
C27 O1 C28 C33 3.7(5) . . . . ?
C27 O1 C28 C29 -176.3(3) . . . . ?
C27 C24 C23 C22 -179.0(3) . . . . ?
C27 C24 C25 C26 177.4(3) . . . . ?
C19 C18 C17 C16 -0.1(6) . . . . ?
B1 O2 C35 C31 178.6(3) . . . . ?
B1 O2 C35 C34 -1.8(5) . . . . ?
B1 O3 C36 C38 -177.1(3) . . . . ?
B1 O3 C36 C34 1.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
