# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ss-41_auto_re_1
_database_code_depnum_ccdc_archive 'CCDC 2518156'
loop_
_audit_author_name
_audit_author_address
'Nitika Grover'
;Department of Chemistry, Birla Institute of technology and Sciences, Pilani
India
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 B F6 N3'
_chemical_formula_sum            'C24 H24 B F6 N3'
_chemical_formula_weight         479.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 B F6 N3'
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'
N N 0.0061 0.0033 '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'

_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                   14.2658(5)
_cell_length_b                   9.9649(4)
_cell_length_c                   17.1301(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.444(4)
_cell_angle_gamma                90
_cell_volume                     2281.79(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2780
_cell_measurement_theta_min      2.3980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle-shaped
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16003
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.461
_diffrn_reflns_theta_max         24.461
_diffrn_reflns_theta_min         1.523
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   0.50   32.96    --   -5.30 -68.00 -51.00   50
  2  ω    -23.00   2.00   0.50   32.96    --   -5.30  68.00  81.00   50
  3  ω    -18.00  40.00   0.50   32.96    --    5.30  68.00  81.00  116
  4  ω      5.00  30.00   0.50   32.96    --    5.30 -68.00 -51.00   50
  5  ω    -17.00  61.00   0.50   32.96    --    5.30  77.00 -90.00  156
  6  ω    -84.00  26.00   0.50   32.96    --    5.30 -77.00 -60.00  220
  7  ω    -84.00  -3.00   0.50   32.96    --    5.30 -77.00-120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136822000
_diffrn_orient_matrix_UB_12      0.0532752000
_diffrn_orient_matrix_UB_13      -0.0292568000
_diffrn_orient_matrix_UB_21      0.0512601000
_diffrn_orient_matrix_UB_22      0.0137874000
_diffrn_orient_matrix_UB_23      0.0078519000
_diffrn_orient_matrix_UB_31      -0.0004952000
_diffrn_orient_matrix_UB_32      -0.0451458000
_diffrn_orient_matrix_UB_33      -0.0321778000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2742
_reflns_number_total             3723
_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       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.095
_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)+(0.0705P)²+0.4129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Uiso/Uaniso restraints and constraints
C21 \\sim N3 \\sim C22 \\sim C23: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C21(H21A,H21B), C24(H24A,H24B), C23(H23A,H23B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C)
;
_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
F4 F 0.57666(9) 0.64296(14) 0.55826(7) 0.0696(4) Uani 1 1 d . . . . .
F3 F 0.47305(9) 0.64884(16) 0.39793(8) 0.0764(4) Uani 1 1 d . . . . .
F2 F 0.96449(11) 0.60407(15) 0.87271(8) 0.0842(5) Uani 1 1 d . . . . .
F6 F 0.75663(10) 0.49534(17) 0.34226(7) 0.0842(5) Uani 1 1 d . . . . .
F5 F 0.86280(9) 0.51083(18) 0.50238(8) 0.0866(5) Uani 1 1 d . . . . .
F1 F 0.80272(11) 0.65529(15) 0.84812(8) 0.0812(5) Uani 1 1 d . . . . .
N2 N 0.87331(12) 0.72198(19) 0.74699(9) 0.0499(5) Uani 1 1 d . . . . .
N1 N 0.83895(13) 0.48295(19) 0.76427(10) 0.0552(5) Uani 1 1 d . . . . .
N3 N 0.55749(13) 0.5674(2) 0.27712(10) 0.0620(5) Uani 1 1 d . U . . .
C15 C 0.72395(14) 0.5775(2) 0.53657(11) 0.0463(5) Uani 1 1 d . . . . .
C5 C 0.78220(14) 0.5859(2) 0.62800(11) 0.0452(5) Uani 1 1 d . . . . .
C6 C 0.82347(14) 0.7091(2) 0.66070(11) 0.0468(5) Uani 1 1 d . . . . .
C4 C 0.79265(14) 0.4722(2) 0.67762(12) 0.0491(5) Uani 1 1 d . . . . .
C16 C 0.62344(15) 0.6071(2) 0.50520(12) 0.0476(5) Uani 1 1 d . . . . .
C18 C 0.60978(14) 0.5718(2) 0.36134(11) 0.0479(5) Uani 1 1 d . . . . .
C17 C 0.56871(14) 0.6076(2) 0.42182(12) 0.0497(5) Uani 1 1 d . . . . .
C7 C 0.83188(16) 0.8335(2) 0.62283(13) 0.0554(6) Uani 1 1 d . . . . .
C19 C 0.71070(15) 0.5386(2) 0.39427(12) 0.0537(6) Uani 1 1 d . . . . .
C3 C 0.76882(16) 0.3347(2) 0.65765(14) 0.0569(6) Uani 1 1 d . . . . .
C20 C 0.76519(14) 0.5438(2) 0.47764(12) 0.0533(6) Uani 1 1 d . . . . .
C9 C 0.91057(15) 0.8474(3) 0.76184(14) 0.0583(6) Uani 1 1 d . . . . .
C8 C 0.88616(17) 0.9166(3) 0.68655(15) 0.0632(6) Uani 1 1 d . . . . .
H8 H 0.903819 1.004805 0.680488 0.076 Uiso 1 1 calc R U . . .
C1 C 0.84257(19) 0.3588(3) 0.79693(15) 0.0684(7) Uani 1 1 d . . . . .
C12 C 0.72530(19) 0.2700(3) 0.57464(15) 0.0698(7) Uani 1 1 d . . . . .
H12A H 0.666173 0.317623 0.541834 0.105 Uiso 1 1 calc R U . . .
H12B H 0.708315 0.178592 0.581528 0.105 Uiso 1 1 calc R U . . .
H12C H 0.773278 0.271828 0.546911 0.105 Uiso 1 1 calc R U . . .
C25 C 0.59777(18) 0.6312(3) 0.21811(13) 0.0682(7) Uani 1 1 d . . . . .
H25A H 0.669152 0.645175 0.244995 0.082 Uiso 1 1 calc R U . . .
H25B H 0.566462 0.718131 0.201782 0.082 Uiso 1 1 calc R U . . .
C2 C 0.80085(19) 0.2678(3) 0.73292(16) 0.0715(7) Uani 1 1 d . . . . .
H2 H 0.795316 0.175859 0.739669 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7949(2) 0.8713(3) 0.53291(15) 0.0772(8) Uani 1 1 d . . . . .
H14A H 0.827722 0.817084 0.503836 0.116 Uiso 1 1 calc R U . . .
H14B H 0.809188 0.964213 0.527439 0.116 Uiso 1 1 calc R U . . .
H14C H 0.723985 0.856765 0.509568 0.116 Uiso 1 1 calc R U . . .
C10 C 0.96967(18) 0.8974(3) 0.84646(16) 0.0783(8) Uani 1 1 d . . . . .
H10A H 0.933898 0.879887 0.883569 0.117 Uiso 1 1 calc R U . . .
H10B H 0.980188 0.992262 0.844148 0.117 Uiso 1 1 calc R U . . .
H10C H 1.033135 0.852377 0.866367 0.117 Uiso 1 1 calc R U . . .
C21 C 0.45142(17) 0.5404(3) 0.24252(14) 0.0790(8) Uani 1 1 d . U . . .
H21A H 0.414760 0.624149 0.228429 0.095 Uiso 1 1 calc R U . . .
H21B H 0.430270 0.494018 0.283351 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5792(2) 0.5467(3) 0.14319(15) 0.0783(8) Uani 1 1 d . . . . .
H24A H 0.615901 0.463111 0.158716 0.094 Uiso 1 1 calc R U . . .
H24B H 0.602976 0.592715 0.103759 0.094 Uiso 1 1 calc R U . . .
B1 B 0.87118(18) 0.6163(3) 0.81161(14) 0.0552(7) Uani 1 1 d . . . . .
C11 C 0.8850(3) 0.3324(3) 0.88893(17) 0.1003(10) Uani 1 1 d . . . . .
H11A H 0.953717 0.360287 0.910306 0.150 Uiso 1 1 calc R U . . .
H11B H 0.880805 0.238265 0.899070 0.150 Uiso 1 1 calc R U . . .
H11C H 0.847575 0.381898 0.916265 0.150 Uiso 1 1 calc R U . . .
C23 C 0.4690(2) 0.5174(4) 0.10295(16) 0.0970(10) Uani 1 1 d . U . . .
H23A H 0.458266 0.455863 0.056753 0.116 Uiso 1 1 calc R U . . .
H23B H 0.433118 0.599804 0.081334 0.116 Uiso 1 1 calc R U . . .
C22 C 0.4294(2) 0.4558(4) 0.16640(17) 0.1042(11) Uani 1 1 d . U . . .
H22A H 0.357561 0.443949 0.141066 0.125 Uiso 1 1 calc R U . . .
H22B H 0.459207 0.367960 0.182221 0.125 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
F4 C16 1.350(2) . ?
F3 C17 1.345(2) . ?
F2 B1 1.382(3) . ?
F6 C19 1.348(2) . ?
F5 C20 1.347(2) . ?
F1 B1 1.387(3) . ?
N2 C6 1.404(2) . ?
N2 C9 1.347(3) . ?
N2 B1 1.536(3) . ?
N1 C4 1.402(2) . ?
N1 C1 1.351(3) . ?
N1 B1 1.541(3) . ?
N3 C18 1.374(2) . ?
N3 C25 1.470(3) . ?
N3 C21 1.445(3) . ?
C15 C5 1.497(3) . ?
C15 C16 1.376(3) . ?
C15 C20 1.376(3) . ?
C5 C6 1.392(3) . ?
C5 C4 1.393(3) . ?
C6 C7 1.424(3) . ?
C4 C3 1.424(3) . ?
C16 C17 1.368(3) . ?
C18 C17 1.403(3) . ?
C18 C19 1.390(3) . ?
C7 C8 1.373(3) . ?
C7 C14 1.492(3) . ?
C19 C20 1.368(3) . ?
C3 C12 1.486(3) . ?
C3 C2 1.380(3) . ?
C9 C8 1.395(3) . ?
C9 C10 1.485(3) . ?
C8 H8 0.9300 . ?
C1 C2 1.387(4) . ?
C1 C11 1.501(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.479(3) . ?
C2 H2 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.491(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.509(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.519(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
C6 N2 B1 124.47(18) . . ?
C9 N2 C6 107.73(17) . . ?
C9 N2 B1 127.29(18) . . ?
C4 N1 B1 124.50(18) . . ?
C1 N1 C4 107.71(19) . . ?
C1 N1 B1 127.62(18) . . ?
C18 N3 C25 120.57(17) . . ?
C18 N3 C21 122.92(17) . . ?
C21 N3 C25 113.80(18) . . ?
C16 C15 C5 121.23(17) . . ?
C20 C15 C5 123.91(17) . . ?
C20 C15 C16 114.84(17) . . ?
C6 C5 C15 118.22(18) . . ?
C6 C5 C4 122.13(17) . . ?
C4 C5 C15 119.65(18) . . ?
N2 C6 C7 107.94(18) . . ?
C5 C6 N2 119.44(18) . . ?
C5 C6 C7 132.52(18) . . ?
N1 C4 C3 108.20(18) . . ?
C5 C4 N1 119.63(19) . . ?
C5 C4 C3 132.09(19) . . ?
F4 C16 C15 119.10(17) . . ?
F4 C16 C17 117.78(17) . . ?
C17 C16 C15 123.06(17) . . ?
N3 C18 C17 124.76(18) . . ?
N3 C18 C19 121.58(18) . . ?
C19 C18 C17 113.66(17) . . ?
F3 C17 C16 117.86(17) . . ?
F3 C17 C18 119.61(17) . . ?
C16 C17 C18 122.49(17) . . ?
C6 C7 C14 129.4(2) . . ?
C8 C7 C6 106.06(19) . . ?
C8 C7 C14 124.5(2) . . ?
F6 C19 C18 118.78(17) . . ?
F6 C19 C20 118.17(17) . . ?
C20 C19 C18 123.02(18) . . ?
C4 C3 C12 129.2(2) . . ?
C2 C3 C4 105.5(2) . . ?
C2 C3 C12 125.1(2) . . ?
F5 C20 C15 119.26(17) . . ?
F5 C20 C19 117.86(17) . . ?
C19 C20 C15 122.86(18) . . ?
N2 C9 C8 109.23(19) . . ?
N2 C9 C10 123.2(2) . . ?
C8 C9 C10 127.6(2) . . ?
C7 C8 C9 109.0(2) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
N1 C1 C2 109.1(2) . . ?
N1 C1 C11 122.6(2) . . ?
C2 C1 C11 128.3(3) . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 C24 110.9(2) . . ?
H25A C25 H25B 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C21 H21A 109.8 . . ?
N3 C21 H21B 109.8 . . ?
N3 C21 C22 109.6(2) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C25 C24 C23 110.4(2) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
F2 B1 F1 109.09(18) . . ?
F2 B1 N2 110.5(2) . . ?
F2 B1 N1 110.71(19) . . ?
F1 B1 N2 109.13(19) . . ?
F1 B1 N1 110.55(19) . . ?
N2 B1 N1 106.82(16) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C24 C23 C22 109.9(2) . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C21 C22 C23 112.3(3) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?

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
F4 C16 C17 F3 2.6(3) . . . . ?
F4 C16 C17 C18 -179.86(19) . . . . ?
F6 C19 C20 F5 2.8(3) . . . . ?
F6 C19 C20 C15 -175.4(2) . . . . ?
N2 C6 C7 C8 0.2(2) . . . . ?
N2 C6 C7 C14 178.0(2) . . . . ?
N2 C9 C8 C7 0.4(3) . . . . ?
N1 C4 C3 C12 -175.7(2) . . . . ?
N1 C4 C3 C2 0.5(2) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
N3 C18 C17 F3 -4.3(3) . . . . ?
N3 C18 C17 C16 178.3(2) . . . . ?
N3 C18 C19 F6 -3.0(3) . . . . ?
N3 C18 C19 C20 179.1(2) . . . . ?
N3 C25 C24 C23 56.1(3) . . . . ?
N3 C21 C22 C23 -54.4(4) . . . . ?
C15 C5 C6 N2 176.17(16) . . . . ?
C15 C5 C6 C7 -8.1(3) . . . . ?
C15 C5 C4 N1 -173.97(17) . . . . ?
C15 C5 C4 C3 9.8(3) . . . . ?
C15 C16 C17 F3 -174.6(2) . . . . ?
C15 C16 C17 C18 2.9(3) . . . . ?
C5 C15 C16 F4 -0.7(3) . . . . ?
C5 C15 C16 C17 176.4(2) . . . . ?
C5 C15 C20 F5 2.8(3) . . . . ?
C5 C15 C20 C19 -179.0(2) . . . . ?
C5 C6 C7 C8 -175.9(2) . . . . ?
C5 C6 C7 C14 1.8(4) . . . . ?
C5 C4 C3 C12 0.9(4) . . . . ?
C5 C4 C3 C2 177.0(2) . . . . ?
C6 N2 C9 C8 -0.2(2) . . . . ?
C6 N2 C9 C10 -179.0(2) . . . . ?
C6 N2 B1 F2 139.88(19) . . . . ?
C6 N2 B1 F1 -100.2(2) . . . . ?
C6 N2 B1 N1 19.4(3) . . . . ?
C6 C5 C4 N1 5.3(3) . . . . ?
C6 C5 C4 C3 -170.9(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C4 N1 C1 C2 0.9(3) . . . . ?
C4 N1 C1 C11 -178.3(2) . . . . ?
C4 N1 B1 F2 -137.4(2) . . . . ?
C4 N1 B1 F1 101.5(2) . . . . ?
C4 N1 B1 N2 -17.1(3) . . . . ?
C4 C5 C6 N2 -3.1(3) . . . . ?
C4 C5 C6 C7 172.6(2) . . . . ?
C4 C3 C2 C1 0.1(3) . . . . ?
C16 C15 C5 C6 -86.9(2) . . . . ?
C16 C15 C5 C4 92.4(2) . . . . ?
C16 C15 C20 F5 -178.8(2) . . . . ?
C16 C15 C20 C19 -0.6(3) . . . . ?
C18 N3 C25 C24 139.9(2) . . . . ?
C18 N3 C21 C22 -142.3(3) . . . . ?
C18 C19 C20 F5 -179.3(2) . . . . ?
C18 C19 C20 C15 2.5(4) . . . . ?
C17 C18 C19 F6 176.3(2) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C19 C18 C17 F3 176.45(19) . . . . ?
C19 C18 C17 C16 -1.0(3) . . . . ?
C20 C15 C5 C6 91.4(3) . . . . ?
C20 C15 C5 C4 -89.3(3) . . . . ?
C20 C15 C16 F4 -179.17(19) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
C9 N2 C6 C5 176.72(17) . . . . ?
C9 N2 C6 C7 0.0(2) . . . . ?
C9 N2 B1 F2 -49.4(3) . . . . ?
C9 N2 B1 F1 70.6(3) . . . . ?
C9 N2 B1 N1 -169.87(18) . . . . ?
C1 N1 C4 C5 -177.91(19) . . . . ?
C1 N1 C4 C3 -0.8(2) . . . . ?
C1 N1 B1 F2 47.8(3) . . . . ?
C1 N1 B1 F1 -73.3(3) . . . . ?
C1 N1 B1 N2 168.1(2) . . . . ?
C12 C3 C2 C1 176.4(2) . . . . ?
C25 N3 C18 C17 131.9(2) . . . . ?
C25 N3 C18 C19 -48.9(3) . . . . ?
C25 N3 C21 C22 56.3(3) . . . . ?
C25 C24 C23 C22 -54.6(4) . . . . ?
C14 C7 C8 C9 -178.2(2) . . . . ?
C10 C9 C8 C7 179.1(2) . . . . ?
C21 N3 C18 C17 -28.3(4) . . . . ?
C21 N3 C18 C19 151.0(2) . . . . ?
C21 N3 C25 C24 -58.3(3) . . . . ?
C24 C23 C22 C21 54.4(4) . . . . ?
B1 N2 C6 C5 -11.0(3) . . . . ?
B1 N2 C6 C7 172.30(18) . . . . ?
B1 N2 C9 C8 -172.23(19) . . . . ?
B1 N2 C9 C10 8.9(3) . . . . ?
B1 N1 C4 C5 6.4(3) . . . . ?
B1 N1 C4 C3 -176.51(18) . . . . ?
B1 N1 C1 C2 176.4(2) . . . . ?
B1 N1 C1 C11 -2.8(4) . . . . ?
C11 C1 C2 C3 178.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.791
