# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
# this file and to allow appropriate attribution of the data. 
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data_1_tw
_database_code_depnum_ccdc_archive 'CCDC 2266530'
loop_
_audit_author_name
_audit_author_address
'yan yang'
;Guilin University of Technology
China
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        monoclinic
_chemical_formula_moiety         'C31 H25 N2, B F4'
_chemical_formula_sum            'C31 H25 B F4 N2'
_chemical_formula_weight         512.34
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5802(9)
_cell_length_b                   19.2499(19)
_cell_length_c                   15.3566(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.856(6)
_cell_angle_gamma                90
_cell_volume                     2527.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    260.0
_cell_measurement_theta_max      56.77
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1625 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            5143
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.137
_diffrn_reflns_theta_min         3.210
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_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                3198
_reflns_number_total             5143
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1200
_refine_ls_restrained_S_all      1.116
_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)+19.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3367
_refine_ls_wR_factor_ref         0.3513
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.628(7)
 0.372(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Sof(F15A)=Sof(F26A)=Sof(F1A)=Sof(F34A)=1-FVAR(1)
 Sof(F15)=Sof(F26)=Sof(F34)=Sof(F1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C25(H25), C18(H18), C10(H10), C9(H9), C16(H16), C22(H22),
 C28(H28), C33(H33), C23(H23), C31(H31), C29(H29), C27(H27), C36(H36), C32(H32),
  C20(H20), C19(H19), C35(H35)
4.b Fitted hexagon refined as free rotating group:
 C4(C7,C14,C25,C18,C10), C33(C21,C23,C31,C29,C27), C36(C32,C20,C12,C19,C35)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.2734(7) 0.1386(3) 0.8347(4) 0.0300(13) Uani 1 1 d . . . . .
C2 C 0.2870(8) 0.1071(3) 0.7545(4) 0.0307(15) Uani 1 1 d . . . . .
C3 C 0.2948(8) 0.0299(4) 0.9122(4) 0.0311(15) Uani 1 1 d . . . . .
C4 C 0.2845(5) 0.1487(2) 0.6725(2) 0.0321(15) Uani 1 1 d G . . . .
C7 C 0.1424(5) 0.1605(3) 0.6244(3) 0.0383(17) Uani 1 1 d G . . . .
H7 H 0.049822 0.145211 0.645351 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1386(5) 0.1953(3) 0.5449(3) 0.047(2) Uani 1 1 d G . . . .
H14 H 0.043525 0.203279 0.512717 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2769(7) 0.2183(3) 0.5135(3) 0.051(2) Uani 1 1 d G . . . .
H25 H 0.274404 0.241543 0.460382 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4190(5) 0.2064(3) 0.5617(3) 0.049(2) Uani 1 1 d G . . . .
H18 H 0.511582 0.221739 0.540679 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4228(5) 0.1716(3) 0.6411(3) 0.0395(18) Uani 1 1 d G . . . .
H10 H 0.517882 0.163671 0.673314 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3017(9) 0.0364(4) 0.7528(5) 0.0330(16) Uani 1 1 d . . . . .
C6 C 0.2714(8) 0.1023(3) 0.9093(5) 0.0309(15) Uani 1 1 d . . . . .
C8 C 0.2446(9) 0.1555(4) 0.9779(5) 0.0358(17) Uani 1 1 d . . . . .
C9 C 0.3090(10) -0.0100(4) 0.9901(5) 0.0417(19) Uani 1 1 d . . . . .
H9 H 0.303265 0.011742 1.043770 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3125(9) -0.0037(4) 0.8307(5) 0.0348(16) Uani 1 1 d . . . . .
N13 N 0.2471(8) 0.2172(3) 0.9474(4) 0.0386(15) Uani 1 1 d . . . . .
F15 F 0.681(7) 0.073(3) 0.798(4) 0.096(16) Uani 0.39(6) 1 d . . P A 1
C16 C 0.3437(11) -0.1131(4) 0.9068(6) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.359569 -0.160838 0.905550 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2647(10) 0.2157(4) 0.8546(5) 0.0374(17) Uani 1 1 d . . . . .
C22 C 0.3310(10) -0.0798(4) 0.9868(5) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.337693 -0.105689 1.038141 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1195(11) 0.2491(4) 0.8098(6) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.128527 0.251091 0.747990 0.074 Uiso 1 1 calc R U . . .
H24B H 0.108481 0.295304 0.832042 0.074 Uiso 1 1 calc R U . . .
H24C H 0.029282 0.222082 0.821052 0.074 Uiso 1 1 calc R U . . .
F26 F 0.915(6) 0.094(3) 0.850(3) 0.098(13) Uani 0.39(6) 1 d . . P A 1
C28 C 0.3331(11) -0.0766(4) 0.8309(5) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.339440 -0.099910 0.778274 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4133(10) 0.2524(4) 0.8348(5) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.502042 0.225253 0.856538 0.071 Uiso 1 1 calc R U . . .
H30B H 0.417844 0.297157 0.862546 0.071 Uiso 1 1 calc R U . . .
H30C H 0.414470 0.258185 0.772770 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1099(6) 0.0918(3) 1.0919(3) 0.0448(19) Uani 1 1 d G . . . .
H33 H 0.060706 0.063810 1.048540 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2129(6) 0.1434(3) 1.0698(2) 0.0380(17) Uani 1 1 d G . . . .
C23 C 0.2865(6) 0.1853(2) 1.1346(3) 0.046(2) Uani 1 1 d G . . . .
H23 H 0.355432 0.219848 1.119836 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2571(7) 0.1757(3) 1.2214(3) 0.057(2) Uani 1 1 d G . . . .
H31 H 0.306350 0.203702 1.264712 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1541(7) 0.1241(3) 1.2434(3) 0.055(2) Uani 1 1 d G . . . .
H29 H 0.134446 0.117610 1.301503 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0805(6) 0.0822(3) 1.1787(3) 0.054(2) Uani 1 1 d G . . . .
H27 H 0.011623 0.047664 1.193418 0.065 Uiso 1 1 calc R U . . .
F34 F 0.770(7) 0.1651(19) 0.772(9) 0.21(4) Uani 0.39(6) 1 d . . P A 1
C36 C 0.3089(9) -0.0791(3) 0.5157(3) 0.077(4) Uani 1 1 d G . . . .
H36 H 0.309703 -0.105112 0.464646 0.092 Uiso 1 1 calc R U . . .
C32 C 0.1678(7) -0.0563(3) 0.5437(4) 0.061(3) Uani 1 1 d G . . . .
H32 H 0.074249 -0.067065 0.511529 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1666(5) -0.0175(3) 0.6200(4) 0.050(2) Uani 1 1 d G . . . .
H20 H 0.072235 -0.002217 0.638770 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3065(6) -0.0014(2) 0.6681(3) 0.0378(17) Uani 1 1 d G . . . .
C19 C 0.4476(5) -0.0242(3) 0.6400(4) 0.054(2) Uani 1 1 d G . . . .
H19 H 0.541129 -0.013462 0.672247 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4488(7) -0.0631(3) 0.5638(4) 0.065(3) Uani 1 1 d G . . . .
H35 H 0.543146 -0.078310 0.545006 0.078 Uiso 1 1 calc R U . . .
B37 B 0.7989(14) 0.1048(6) 0.7909(8) 0.058(3) Uani 1 1 d . . . . .
F1 F 0.803(5) 0.126(2) 0.7055(18) 0.093(12) Uani 0.39(6) 1 d . . P A 1
F15A F 0.680(4) 0.0548(17) 0.8082(17) 0.061(5) Uani 0.61(6) 1 d . . P A 2
F26A F 0.940(4) 0.0847(12) 0.836(3) 0.114(12) Uani 0.61(6) 1 d . . P A 2
F1A F 0.844(4) 0.083(4) 0.7129(18) 0.177(18) Uani 0.61(6) 1 d . . P A 2
F34A F 0.757(3) 0.1677(10) 0.8300(13) 0.087(7) Uani 0.61(6) 1 d . . P A 2


_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
N1 C2 1.387(9) . ?
N1 C6 1.342(9) . ?
N1 C17 1.520(9) . ?
C2 C4 1.491(7) . ?
C2 C5 1.367(9) . ?
C3 C6 1.408(9) . ?
C3 C9 1.418(10) . ?
C3 C11 1.428(10) . ?
C4 C7 1.3900 . ?
C4 C10 1.3900 . ?
C7 H7 0.9300 . ?
C7 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C10 1.3900 . ?
C10 H10 0.9300 . ?
C5 C11 1.420(10) . ?
C5 C12 1.493(8) . ?
C6 C8 1.501(9) . ?
C8 N13 1.278(9) . ?
C8 C21 1.479(8) . ?
C9 H9 0.9300 . ?
C9 C22 1.359(11) . ?
C11 C28 1.415(10) . ?
N13 C17 1.446(9) . ?
F15 B37 1.20(6) . ?
C16 H16 0.9300 . ?
C16 C22 1.398(12) . ?
C16 C28 1.356(11) . ?
C17 C24 1.514(11) . ?
C17 C30 1.511(11) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
F26 B37 1.31(4) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C21 1.3900 . ?
C33 C27 1.3900 . ?
C21 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C27 1.3900 . ?
C27 H27 0.9300 . ?
F34 B37 1.22(3) . ?
F34 F1 1.32(15) . ?
C36 H36 0.9300 . ?
C36 C32 1.3900 . ?
C36 C35 1.3900 . ?
C32 H32 0.9300 . ?
C32 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C12 1.3900 . ?
C12 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C35 1.3900 . ?
C35 H35 0.9300 . ?
B37 F1 1.37(3) . ?
B37 F15A 1.44(3) . ?
B37 F26A 1.40(3) . ?
B37 F1A 1.36(4) . ?
B37 F34A 1.41(2) . ?

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 N1 C17 127.9(6) . . ?
C6 N1 C2 122.6(6) . . ?
C6 N1 C17 109.4(5) . . ?
N1 C2 C4 121.3(5) . . ?
C5 C2 N1 117.8(6) . . ?
C5 C2 C4 120.9(6) . . ?
C6 C3 C9 124.4(7) . . ?
C6 C3 C11 116.5(6) . . ?
C9 C3 C11 119.0(6) . . ?
C7 C4 C2 119.1(4) . . ?
C7 C4 C10 120.0 . . ?
C10 C4 C2 120.8(4) . . ?
C4 C7 H7 120.0 . . ?
C4 C7 C14 120.0 . . ?
C14 C7 H7 120.0 . . ?
C7 C14 H14 120.0 . . ?
C7 C14 C25 120.0 . . ?
C25 C14 H14 120.0 . . ?
C14 C25 H25 120.0 . . ?
C14 C25 C18 120.0 . . ?
C18 C25 H25 120.0 . . ?
C25 C18 H18 120.0 . . ?
C10 C18 C25 120.0 . . ?
C10 C18 H18 120.0 . . ?
C4 C10 H10 120.0 . . ?
C18 C10 C4 120.0 . . ?
C18 C10 H10 120.0 . . ?
C2 C5 C11 121.6(7) . . ?
C2 C5 C12 120.7(6) . . ?
C11 C5 C12 117.7(6) . . ?
N1 C6 C3 122.0(6) . . ?
N1 C6 C8 104.9(6) . . ?
C3 C6 C8 133.1(7) . . ?
N13 C8 C6 111.7(6) . . ?
N13 C8 C21 120.4(6) . . ?
C21 C8 C6 127.9(6) . . ?
C3 C9 H9 119.8 . . ?
C22 C9 C3 120.5(7) . . ?
C22 C9 H9 119.8 . . ?
C5 C11 C3 119.2(6) . . ?
C28 C11 C3 118.1(7) . . ?
C28 C11 C5 122.7(7) . . ?
C8 N13 C17 110.4(6) . . ?
C22 C16 H16 119.5 . . ?
C28 C16 H16 119.5 . . ?
C28 C16 C22 120.9(7) . . ?
N13 C17 N1 103.2(5) . . ?
N13 C17 C24 106.8(7) . . ?
N13 C17 C30 110.4(6) . . ?
C24 C17 N1 112.1(6) . . ?
C30 C17 N1 111.1(6) . . ?
C30 C17 C24 112.7(7) . . ?
C9 C22 C16 120.4(7) . . ?
C9 C22 H22 119.8 . . ?
C16 C22 H22 119.8 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C28 H28 119.5 . . ?
C16 C28 C11 120.9(8) . . ?
C16 C28 H28 119.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C33 H33 120.0 . . ?
C21 C33 C27 120.0 . . ?
C27 C33 H33 120.0 . . ?
C33 C21 C8 121.1(4) . . ?
C23 C21 C8 118.9(4) . . ?
C23 C21 C33 120.0 . . ?
C21 C23 H23 120.0 . . ?
C31 C23 C21 120.0 . . ?
C31 C23 H23 120.0 . . ?
C23 C31 H31 120.0 . . ?
C23 C31 C29 120.0 . . ?
C29 C31 H31 120.0 . . ?
C31 C29 H29 120.0 . . ?
C31 C29 C27 120.0 . . ?
C27 C29 H29 120.0 . . ?
C33 C27 H27 120.0 . . ?
C29 C27 C33 120.0 . . ?
C29 C27 H27 120.0 . . ?
B37 F34 F1 65(5) . . ?
C32 C36 H36 120.0 . . ?
C32 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C32 H32 120.0 . . ?
C20 C32 C36 120.0 . . ?
C20 C32 H32 120.0 . . ?
C32 C20 H20 120.0 . . ?
C12 C20 C32 120.0 . . ?
C12 C20 H20 120.0 . . ?
C20 C12 C5 119.0(5) . . ?
C20 C12 C19 120.0 . . ?
C19 C12 C5 120.8(5) . . ?
C12 C19 H19 120.0 . . ?
C12 C19 C35 120.0 . . ?
C35 C19 H19 120.0 . . ?
C36 C35 H35 120.0 . . ?
C19 C35 C36 120.0 . . ?
C19 C35 H35 120.0 . . ?
F15 B37 F26 117(4) . . ?
F15 B37 F34 111(4) . . ?
F15 B37 F1 109(3) . . ?
F26 B37 F1 129(3) . . ?
F34 B37 F26 117(4) . . ?
F34 B37 F1 61(8) . . ?
F26A B37 F15A 108.7(19) . . ?
F26A B37 F34A 105.5(18) . . ?
F1A B37 F15A 102(2) . . ?
F1A B37 F26A 93(3) . . ?
F1A B37 F34A 138(3) . . ?
F34A B37 F15A 106.7(15) . . ?
F34 F1 B37 54(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
N1 C2 C4 C7 -90.9(7) . . . . ?
N1 C2 C4 C10 93.2(7) . . . . ?
N1 C2 C5 C11 -3.7(11) . . . . ?
N1 C2 C5 C12 176.0(6) . . . . ?
N1 C6 C8 N13 -6.2(9) . . . . ?
N1 C6 C8 C21 171.8(7) . . . . ?
C2 N1 C6 C3 4.9(11) . . . . ?
C2 N1 C6 C8 -176.3(6) . . . . ?
C2 N1 C17 N13 178.4(7) . . . . ?
C2 N1 C17 C24 63.9(10) . . . . ?
C2 N1 C17 C30 -63.3(9) . . . . ?
C2 C4 C7 C14 -175.9(5) . . . . ?
C2 C4 C10 C18 175.8(5) . . . . ?
C2 C5 C11 C3 5.2(12) . . . . ?
C2 C5 C11 C28 -177.8(8) . . . . ?
C2 C5 C12 C20 -82.8(8) . . . . ?
C2 C5 C12 C19 101.2(7) . . . . ?
C3 C6 C8 N13 172.4(8) . . . . ?
C3 C6 C8 C21 -9.5(14) . . . . ?
C3 C9 C22 C16 1.5(14) . . . . ?
C3 C11 C28 C16 -3.3(13) . . . . ?
C4 C2 C5 C11 176.7(6) . . . . ?
C4 C2 C5 C12 -3.6(11) . . . . ?
C4 C7 C14 C25 0.0 . . . . ?
C7 C4 C10 C18 0.0 . . . . ?
C7 C14 C25 C18 0.0 . . . . ?
C14 C25 C18 C10 0.0 . . . . ?
C25 C18 C10 C4 0.0 . . . . ?
C10 C4 C7 C14 0.0 . . . . ?
C5 C2 C4 C7 88.6(7) . . . . ?
C5 C2 C4 C10 -87.2(8) . . . . ?
C5 C11 C28 C16 179.7(8) . . . . ?
C5 C12 C19 C35 176.0(5) . . . . ?
C6 N1 C2 C4 178.3(6) . . . . ?
C6 N1 C2 C5 -1.3(11) . . . . ?
C6 N1 C17 N13 -3.7(8) . . . . ?
C6 N1 C17 C24 -118.2(7) . . . . ?
C6 N1 C17 C30 114.6(7) . . . . ?
C6 C3 C9 C22 179.8(8) . . . . ?
C6 C3 C11 C5 -1.6(11) . . . . ?
C6 C3 C11 C28 -178.8(7) . . . . ?
C6 C8 N13 C17 3.9(9) . . . . ?
C6 C8 C21 C33 -42.8(10) . . . . ?
C6 C8 C21 C23 138.1(7) . . . . ?
C8 N13 C17 N1 -0.3(9) . . . . ?
C8 N13 C17 C24 118.0(7) . . . . ?
C8 N13 C17 C30 -119.1(7) . . . . ?
C8 C21 C23 C31 179.1(6) . . . . ?
C9 C3 C6 N1 173.6(7) . . . . ?
C9 C3 C6 C8 -4.8(13) . . . . ?
C9 C3 C11 C5 -178.7(7) . . . . ?
C9 C3 C11 C28 4.2(11) . . . . ?
C11 C3 C6 N1 -3.2(11) . . . . ?
C11 C3 C6 C8 178.3(8) . . . . ?
C11 C3 C9 C22 -3.4(12) . . . . ?
C11 C5 C12 C20 96.9(7) . . . . ?
C11 C5 C12 C19 -79.1(7) . . . . ?
N13 C8 C21 C33 135.1(6) . . . . ?
N13 C8 C21 C23 -44.0(9) . . . . ?
F15 B37 F1 F34 104(4) . . . . ?
C17 N1 C2 C4 -4.0(11) . . . . ?
C17 N1 C2 C5 176.4(7) . . . . ?
C17 N1 C6 C3 -173.1(7) . . . . ?
C17 N1 C6 C8 5.7(8) . . . . ?
C22 C16 C28 C11 1.5(14) . . . . ?
F26 B37 F1 F34 -102(5) . . . . ?
C28 C16 C22 C9 -0.5(15) . . . . ?
C33 C21 C23 C31 0.0 . . . . ?
C21 C8 N13 C17 -174.3(7) . . . . ?
C21 C33 C27 C29 0.0 . . . . ?
C21 C23 C31 C29 0.0 . . . . ?
C23 C31 C29 C27 0.0 . . . . ?
C31 C29 C27 C33 0.0 . . . . ?
C27 C33 C21 C8 -179.1(6) . . . . ?
C27 C33 C21 C23 0.0 . . . . ?
C36 C32 C20 C12 0.0 . . . . ?
C32 C36 C35 C19 0.0 . . . . ?
C32 C20 C12 C5 -176.0(5) . . . . ?
C32 C20 C12 C19 0.0 . . . . ?
C20 C12 C19 C35 0.0 . . . . ?
C12 C5 C11 C3 -174.6(6) . . . . ?
C12 C5 C11 C28 2.4(11) . . . . ?
C12 C19 C35 C36 0.0 . . . . ?
C35 C36 C32 C20 0.0 . . . . ?
F1 F34 B37 F15 -101(5) . . . . ?
F1 F34 B37 F26 122(4) . . . . ?

_olex2_submission_original_sample_id LSH-Int-C
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.628(7)
2 0.372(7)

