# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# 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_2omenapsbb-bf2
_database_code_depnum_ccdc_archive 'CCDC 2226200'
loop_
_audit_author_name
_audit_author_address
'Guangming Wang'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H25 B F2 O3'
_chemical_formula_sum            'C33 H25 B F2 O3'
_chemical_formula_weight         518.34
_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 0.0016 0.0014 '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 0.0003 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0115 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0064 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5670(19)
_cell_length_b                   21.600(4)
_cell_length_c                   12.483(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.00(3)
_cell_angle_gamma                90
_cell_volume                     2466.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      0.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            15186
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        23.711
_diffrn_reflns_theta_max         26.850
_diffrn_reflns_theta_min         1.838
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6702
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4983
_reflns_number_total             5768
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.113
_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)+(0.0938P)²+0.5614P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C13(H13), C14(H14), C16(H16), C18(H18),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.13471(11) 0.96893(5) 0.85098(10) 0.0324(3) Uani 1 1 d . . . . .
O1 O -0.08196(13) 0.93454(5) 0.88143(10) 0.0253(3) Uani 1 1 d . . . . .
C1 C -0.16919(16) 0.88354(7) 1.01676(14) 0.0216(3) Uani 1 1 d . . . . .
H1A H -0.1365 0.9202 1.0636 0.032 Uiso 1 1 calc R U . . .
H1B H -0.1448 0.8462 1.0632 0.032 Uiso 1 1 calc R U . . .
H1C H -0.2752 0.8856 0.9824 0.032 Uiso 1 1 calc R U . . .
B1 B 0.00236(18) 0.94109(8) 0.79885(15) 0.0202(3) Uani 1 1 d . . . . .
F2 F -0.07788(12) 0.97560(5) 0.70977(9) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.03240(12) 0.87906(5) 0.75616(10) 0.0218(2) Uani 1 1 d . . . . .
C2 C -0.09493(15) 0.88136(7) 0.92737(13) 0.0184(3) Uani 1 1 d . . . . .
O3 O 0.42078(11) 0.57139(5) 0.56004(9) 0.0190(2) Uani 1 1 d . . . . .
C3 C -0.04471(15) 0.82668(7) 0.89340(13) 0.0186(3) Uani 1 1 d . . . . .
H3 H -0.0524 0.7890 0.9305 0.022 Uiso 1 1 calc R U . . .
C4 C 0.01708(14) 0.82682(6) 0.80503(12) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.06976(14) 0.77084(6) 0.76232(12) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.14343(14) 0.77589(6) 0.68156(12) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.1515 0.8152 0.6498 0.019 Uiso 1 1 calc R U . . .
C7 C 0.20650(14) 0.72334(6) 0.64603(12) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.28617(14) 0.72775(6) 0.56620(12) 0.0154(3) Uani 1 1 d . . . . .
H8 H 0.2939 0.7669 0.5337 0.019 Uiso 1 1 calc R U . . .
C9 C 0.35255(14) 0.67698(6) 0.53452(12) 0.0148(3) Uani 1 1 d . . . . .
C10 C 0.34090(14) 0.61818(6) 0.58632(12) 0.0156(3) Uani 1 1 d . . . . .
C11 C 0.25943(15) 0.61196(6) 0.66032(13) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.2487 0.5724 0.6900 0.021 Uiso 1 1 calc R U . . .
C12 C 0.19160(14) 0.66425(6) 0.69243(12) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.11150(15) 0.65968(7) 0.77200(13) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.0986 0.6203 0.8018 0.022 Uiso 1 1 calc R U . . .
C14 C 0.05273(15) 0.71119(7) 0.80619(13) 0.0182(3) Uani 1 1 d . . . . .
H14 H 0.0001 0.7072 0.8596 0.022 Uiso 1 1 calc R U . . .
C15 C 0.43464(14) 0.68387(6) 0.45044(12) 0.0145(3) Uani 1 1 d . . . . .
C16 C 0.52653(14) 0.73534(6) 0.45698(12) 0.0164(3) Uani 1 1 d . . . . .
H16 H 0.5426 0.7630 0.5186 0.020 Uiso 1 1 calc R U . . .
C17 C 0.59481(14) 0.74633(6) 0.37344(12) 0.0159(3) Uani 1 1 d . . . . .
C18 C 0.56965(14) 0.70510(6) 0.28347(12) 0.0161(3) Uani 1 1 d . . . . .
H18 H 0.6154 0.7124 0.2266 0.019 Uiso 1 1 calc R U . . .
C19 C 0.47886(14) 0.65322(6) 0.27477(12) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.41333(14) 0.64269(6) 0.36033(12) 0.0156(3) Uani 1 1 d . . . . .
H20 H 0.3537 0.6071 0.3570 0.019 Uiso 1 1 calc R U . . .
C21 C 0.68608(14) 0.80269(6) 0.37697(12) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.78835(15) 0.82260(7) 0.47609(13) 0.0172(3) Uani 1 1 d . . . . .
H22 H 0.8029 0.7991 0.5428 0.021 Uiso 1 1 calc R U . . .
C23 C 0.86928(15) 0.87683(7) 0.47749(13) 0.0199(3) Uani 1 1 d . . . . .
H23 H 0.9385 0.8899 0.5450 0.024 Uiso 1 1 calc R U . . .
C24 C 0.84854(16) 0.91150(7) 0.38032(14) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.9031 0.9484 0.3815 0.025 Uiso 1 1 calc R U . . .
C25 C 0.74779(16) 0.89219(7) 0.28124(14) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.7332 0.9160 0.2149 0.024 Uiso 1 1 calc R U . . .
C26 C 0.66814(15) 0.83793(7) 0.27909(13) 0.0178(3) Uani 1 1 d . . . . .
H26 H 0.6010 0.8246 0.2108 0.021 Uiso 1 1 calc R U . . .
C27 C 0.44347(15) 0.61420(6) 0.17110(12) 0.0160(3) Uani 1 1 d . . . . .
C28 C 0.53790(16) 0.61241(7) 0.10357(13) 0.0194(3) Uani 1 1 d . . . . .
H28 H 0.6312 0.6315 0.1292 0.023 Uiso 1 1 calc R U . . .
C29 C 0.49689(17) 0.58307(7) -0.00052(14) 0.0215(3) Uani 1 1 d . . . . .
H29 H 0.5613 0.5830 -0.0458 0.026 Uiso 1 1 calc R U . . .
C30 C 0.36139(17) 0.55375(7) -0.03816(13) 0.0212(3) Uani 1 1 d . . . . .
H30 H 0.3322 0.5345 -0.1097 0.025 Uiso 1 1 calc R U . . .
C31 C 0.26930(16) 0.55285(7) 0.02992(13) 0.0206(3) Uani 1 1 d . . . . .
H31 H 0.1782 0.5319 0.0055 0.025 Uiso 1 1 calc R U . . .
C32 C 0.30978(15) 0.58257(7) 0.13378(13) 0.0180(3) Uani 1 1 d . . . . .
H32 H 0.2462 0.5814 0.1797 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4244(2) 0.51384(7) 0.61903(16) 0.0275(4) Uani 1 1 d . . . . .
H33A H 0.4874 0.4843 0.5955 0.041 Uiso 1 1 calc R U . . .
H33B H 0.3253 0.4969 0.6019 0.041 Uiso 1 1 calc R U . . .
H33C H 0.4630 0.5211 0.6998 0.041 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
F1 B1 1.381(2) . ?
O1 B1 1.490(2) . ?
O1 C2 1.3059(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.489(2) . ?
B1 F2 1.372(2) . ?
B1 O2 1.5005(19) . ?
O2 C4 1.3112(18) . ?
C2 C3 1.387(2) . ?
O3 C10 1.3637(16) . ?
O3 C33 1.4400(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.4688(19) . ?
C5 C6 1.3930(19) . ?
C5 C14 1.428(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4163(19) . ?
C7 C8 1.4238(19) . ?
C7 C12 1.4259(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3818(19) . ?
C9 C10 1.4443(19) . ?
C9 C15 1.4909(19) . ?
C10 C11 1.3785(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.4175(19) . ?
C12 C13 1.4244(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.4048(19) . ?
C15 C20 1.401(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.4032(19) . ?
C17 C18 1.398(2) . ?
C17 C21 1.4912(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.4024(19) . ?
C19 C20 1.4061(19) . ?
C19 C27 1.498(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(2) . ?
C21 C26 1.407(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(2) . ?
C27 C32 1.4039(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 B1 121.84(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
F1 B1 O1 108.82(14) . . ?
F1 B1 O2 108.17(12) . . ?
O1 B1 O2 111.08(12) . . ?
F2 B1 F1 111.35(14) . . ?
F2 B1 O1 108.94(12) . . ?
F2 B1 O2 108.49(13) . . ?
C4 O2 B1 122.96(12) . . ?
O1 C2 C1 115.39(12) . . ?
O1 C2 C3 121.92(14) . . ?
C3 C2 C1 122.68(13) . . ?
C10 O3 C33 116.63(11) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.29(14) . . ?
C4 C3 H3 119.9 . . ?
O2 C4 C3 120.03(13) . . ?
O2 C4 C5 116.27(13) . . ?
C3 C4 C5 123.70(13) . . ?
C6 C5 C4 119.88(12) . . ?
C6 C5 C14 119.13(12) . . ?
C14 C5 C4 120.93(13) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.06(13) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 122.00(12) . . ?
C6 C7 C12 119.20(13) . . ?
C8 C7 C12 118.80(12) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.14(12) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 117.89(12) . . ?
C8 C9 C15 120.20(12) . . ?
C10 C9 C15 121.90(12) . . ?
O3 C10 C9 114.97(12) . . ?
O3 C10 C11 123.74(13) . . ?
C11 C10 C9 121.23(12) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.47(13) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.34(13) . . ?
C11 C12 C13 121.73(13) . . ?
C13 C12 C7 118.91(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.96(13) . . ?
C14 C13 H13 119.5 . . ?
C5 C14 H14 119.7 . . ?
C13 C14 C5 120.68(13) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C9 119.18(13) . . ?
C20 C15 C9 121.25(12) . . ?
C20 C15 C16 119.38(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.67(13) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C21 120.80(13) . . ?
C18 C17 C16 118.75(12) . . ?
C18 C17 C21 120.37(13) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.91(13) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 118.29(13) . . ?
C18 C19 C27 119.67(13) . . ?
C20 C19 C27 121.80(12) . . ?
C15 C20 C19 120.96(12) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C17 121.87(13) . . ?
C22 C21 C26 118.49(13) . . ?
C26 C21 C17 119.63(13) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.52(14) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.15(14) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.97(13) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.12(14) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.73(14) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C19 120.75(12) . . ?
C32 C27 C19 120.95(13) . . ?
C32 C27 C28 118.09(13) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.09(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.04(14) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.51(14) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.49(14) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.68(14) . . ?
C31 C32 H32 119.7 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 O2 C4 104.36(15) . . . . ?
O1 B1 O2 C4 -15.0(2) . . . . ?
O1 C2 C3 C4 -2.4(2) . . . . ?
C1 C2 C3 C4 176.53(13) . . . . ?
B1 O1 C2 C1 173.91(13) . . . . ?
B1 O1 C2 C3 -7.1(2) . . . . ?
B1 O2 C4 C3 7.3(2) . . . . ?
B1 O2 C4 C5 -171.91(12) . . . . ?
F2 B1 O2 C4 -134.72(14) . . . . ?
O2 C4 C5 C6 5.71(19) . . . . ?
O2 C4 C5 C14 -177.28(13) . . . . ?
C2 O1 B1 F1 -104.23(16) . . . . ?
C2 O1 B1 F2 134.19(14) . . . . ?
C2 O1 B1 O2 14.7(2) . . . . ?
C2 C3 C4 O2 2.3(2) . . . . ?
C2 C3 C4 C5 -178.56(13) . . . . ?
O3 C10 C11 C12 173.36(13) . . . . ?
C3 C4 C5 C6 -173.46(13) . . . . ?
C3 C4 C5 C14 3.6(2) . . . . ?
C4 C5 C6 C7 174.44(13) . . . . ?
C4 C5 C14 C13 -175.16(13) . . . . ?
C5 C6 C7 C8 -178.00(13) . . . . ?
C5 C6 C7 C12 1.2(2) . . . . ?
C6 C5 C14 C13 1.9(2) . . . . ?
C6 C7 C8 C9 177.49(13) . . . . ?
C6 C7 C12 C11 -177.55(13) . . . . ?
C6 C7 C12 C13 1.0(2) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 C15 179.90(12) . . . . ?
C7 C12 C13 C14 -1.8(2) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C8 C7 C12 C13 -179.77(12) . . . . ?
C8 C9 C10 O3 -173.69(12) . . . . ?
C8 C9 C10 C11 3.6(2) . . . . ?
C8 C9 C15 C16 42.32(19) . . . . ?
C8 C9 C15 C20 -132.72(14) . . . . ?
C9 C10 C11 C12 -3.7(2) . . . . ?
C9 C15 C16 C17 -174.08(12) . . . . ?
C9 C15 C20 C19 173.04(12) . . . . ?
C10 C9 C15 C16 -136.90(14) . . . . ?
C10 C9 C15 C20 48.05(19) . . . . ?
C10 C11 C12 C7 1.0(2) . . . . ?
C10 C11 C12 C13 -177.53(13) . . . . ?
C11 C12 C13 C14 176.76(14) . . . . ?
C12 C7 C8 C9 -1.7(2) . . . . ?
C12 C13 C14 C5 0.3(2) . . . . ?
C14 C5 C6 C7 -2.6(2) . . . . ?
C15 C9 C10 O3 5.55(19) . . . . ?
C15 C9 C10 C11 -177.19(13) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C15 C16 C17 C21 176.75(13) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C16 C17 C21 C22 44.77(19) . . . . ?
C16 C17 C21 C26 -134.01(14) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C17 C18 C19 C27 173.79(12) . . . . ?
C17 C21 C22 C23 -178.01(13) . . . . ?
C17 C21 C26 C25 177.34(13) . . . . ?
C18 C17 C21 C22 -138.57(14) . . . . ?
C18 C17 C21 C26 42.65(19) . . . . ?
C18 C19 C20 C15 1.8(2) . . . . ?
C18 C19 C27 C28 25.0(2) . . . . ?
C18 C19 C27 C32 -149.70(14) . . . . ?
C19 C27 C28 C29 -171.25(13) . . . . ?
C19 C27 C32 C31 171.70(13) . . . . ?
C20 C15 C16 C17 1.1(2) . . . . ?
C20 C19 C27 C28 -160.78(13) . . . . ?
C20 C19 C27 C32 24.6(2) . . . . ?
C21 C17 C18 C19 -176.95(12) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C21 C26 C25 -1.5(2) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
C27 C19 C20 C15 -172.54(12) . . . . ?
C27 C28 C29 C30 -1.3(2) . . . . ?
C28 C27 C32 C31 -3.1(2) . . . . ?
C28 C29 C30 C31 -1.4(2) . . . . ?
C29 C30 C31 C32 1.9(2) . . . . ?
C30 C31 C32 C27 0.4(2) . . . . ?
C32 C27 C28 C29 3.6(2) . . . . ?
C33 O3 C10 C9 173.64(13) . . . . ?
C33 O3 C10 C11 -3.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
