# 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_mo_21aug29wjj1_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2160619'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H21 B F15 N, C3 H7'
_chemical_formula_sum            'C36 H28 B F15 N'
_chemical_formula_weight         770.40
_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 0.0033 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'
F F 0.0171 0.0103 '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'

_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                   11.053(5)
_cell_length_b                   16.413(7)
_cell_length_c                   18.289(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.900(14)
_cell_angle_gamma                90
_cell_volume                     3317(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.221
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0995 after correction.
The Ratio of minimum to maximum transmission is 0.8294.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1448
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3472
_reflns_number_total             7575
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      0.966
_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)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1753
_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.a Riding coordinates:
 C17(H17A,H17B)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C16(H16), C12(H12), C15(H15), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
F46 F 0.19879(16) 0.32548(11) 0.06893(10) 0.0415(5) Uani 1 1 d . . . . .
F42 F 0.11849(17) 0.57591(10) 0.18939(10) 0.0431(5) Uani 1 1 d . . . . .
F32 F 0.36569(16) 0.51861(11) 0.22204(10) 0.0442(5) Uani 1 1 d . . . . .
F36 F 0.32750(17) 0.23435(11) 0.17737(11) 0.0474(5) Uani 1 1 d . . . . .
F45 F 0.17477(17) 0.40027(12) -0.05865(10) 0.0515(5) Uani 1 1 d . . . . .
F22 F -0.04116(16) 0.47455(10) 0.24347(11) 0.0440(5) Uani 1 1 d . . . . .
F43 F 0.09817(18) 0.64772(11) 0.06100(11) 0.0502(6) Uani 1 1 d . . . . .
F26 F 0.34334(17) 0.42578(12) 0.35344(10) 0.0485(5) Uani 1 1 d . . . . .
F44 F 0.12680(18) 0.56358(12) -0.06475(11) 0.0528(6) Uani 1 1 d . . . . .
F35 F 0.55698(18) 0.22874(13) 0.14342(12) 0.0609(6) Uani 1 1 d . . . . .
F25 F 0.2732(2) 0.50191(12) 0.47173(11) 0.0630(7) Uani 1 1 d . . . . .
F33 F 0.59831(18) 0.50930(14) 0.19099(12) 0.0610(6) Uani 1 1 d . . . . .
F34 F 0.69754(17) 0.36414(14) 0.15044(12) 0.0675(7) Uani 1 1 d . . . . .
F23 F -0.1036(2) 0.55809(12) 0.36077(14) 0.0680(7) Uani 1 1 d . . . . .
F24 F 0.0526(2) 0.57465(13) 0.47703(12) 0.0747(7) Uani 1 1 d . . . . .
N1 N -0.0761(2) 0.22076(15) 0.17896(14) 0.0318(6) Uani 1 1 d . . . . .
C43 C 0.1220(3) 0.56711(19) 0.06399(19) 0.0368(8) Uani 1 1 d . . . . .
C41 C 0.1547(3) 0.44392(18) 0.13800(17) 0.0294(8) Uani 1 1 d . . . . .
C4 C -0.0123(3) 0.30081(17) 0.17620(17) 0.0296(7) Uani 1 1 d . . . . .
H4A H -0.0699 0.3439 0.1907 0.036 Uiso 1 1 calc R U . . .
H4B H 0.0101 0.3115 0.1249 0.036 Uiso 1 1 calc R U . . .
C32 C 0.4091(3) 0.4438(2) 0.20497(18) 0.0370(8) Uani 1 1 d . . . . .
C1 C 0.1015(3) 0.30837(18) 0.22428(16) 0.0283(7) Uani 1 1 d . . . . .
C42 C 0.1316(3) 0.52684(19) 0.13029(18) 0.0343(8) Uani 1 1 d . . . . .
C11 C -0.2135(3) 0.25156(19) 0.28222(18) 0.0356(8) Uani 1 1 d . . . . .
C22 C 0.0429(3) 0.48100(19) 0.2984(2) 0.0380(8) Uani 1 1 d . . . . .
C2 C 0.1206(3) 0.25322(18) 0.27698(17) 0.0338(8) Uani 1 1 d . . . . .
H2 H 0.0627 0.2107 0.2800 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1694(3) 0.40594(18) 0.07088(18) 0.0319(8) Uani 1 1 d . . . . .
C44 C 0.1365(3) 0.5249(2) 0.00017(18) 0.0385(9) Uani 1 1 d . . . . .
C31 C 0.3323(3) 0.37718(19) 0.20420(17) 0.0337(8) Uani 1 1 d . . . . .
C21 C 0.1560(3) 0.44584(18) 0.28939(18) 0.0332(8) Uani 1 1 d . . . . .
C36 C 0.3889(3) 0.3054(2) 0.18273(18) 0.0379(8) Uani 1 1 d . . . . .
C45 C 0.1609(3) 0.4430(2) 0.00339(18) 0.0381(9) Uani 1 1 d . . . . .
C5 C -0.1603(3) 0.20385(19) 0.22510(18) 0.0357(8) Uani 1 1 d . . . . .
H5 H -0.1927 0.1505 0.2204 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1657(3) 0.3207(2) 0.31753(19) 0.0407(9) Uani 1 1 d . . . . .
H16 H -0.0867 0.3390 0.3061 0.049 Uiso 1 1 calc R U . . .
C6 C -0.0480(3) 0.15984(19) 0.11758(18) 0.0391(9) Uani 1 1 d . . . . .
C23 C 0.0080(3) 0.5242(2) 0.3586(2) 0.0456(9) Uani 1 1 d . . . . .
C26 C 0.2291(3) 0.45584(19) 0.35101(19) 0.0375(8) Uani 1 1 d . . . . .
C33 C 0.5306(3) 0.4407(2) 0.18844(19) 0.0448(10) Uani 1 1 d . . . . .
C25 C 0.1957(4) 0.4970(2) 0.4133(2) 0.0474(10) Uani 1 1 d . . . . .
C35 C 0.5100(3) 0.3006(2) 0.1649(2) 0.0464(9) Uani 1 1 d . . . . .
C34 C 0.5807(3) 0.3684(3) 0.1681(2) 0.0472(10) Uani 1 1 d . . . . .
C3 C 0.2223(3) 0.2505(2) 0.33180(19) 0.0436(9) Uani 1 1 d . . . . .
H3A H 0.2874 0.2867 0.3161 0.065 Uiso 1 1 calc R U . . .
H3B H 0.2530 0.1946 0.3357 0.065 Uiso 1 1 calc R U . . .
H3C H 0.1931 0.2683 0.3795 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0853(4) 0.5326(2) 0.4172(2) 0.0528(10) Uani 1 1 d . . . . .
C12 C -0.3289(3) 0.2250(2) 0.3030(2) 0.0465(9) Uani 1 1 d . . . . .
H12 H -0.3620 0.1766 0.2823 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0885(3) 0.1515(2) 0.1140(2) 0.0553(11) Uani 1 1 d . . . . .
H7A H 0.1189 0.1245 0.1583 0.083 Uiso 1 1 calc R U . . .
H7B H 0.1251 0.2057 0.1101 0.083 Uiso 1 1 calc R U . . .
H7C H 0.1096 0.1190 0.0711 0.083 Uiso 1 1 calc R U . . .
C15 C -0.2320(4) 0.3621(2) 0.3686(2) 0.0522(10) Uani 1 1 d . . . . .
H15 H -0.1982 0.4084 0.3925 0.063 Uiso 1 1 calc R U . . .
C13 C -0.3945(4) 0.2688(3) 0.3530(2) 0.0602(11) Uani 1 1 d . . . . .
H13 H -0.4737 0.2515 0.3654 0.072 Uiso 1 1 calc R U . . .
C14 C -0.3462(4) 0.3371(3) 0.3851(2) 0.0585(11) Uani 1 1 d . . . . .
H14 H -0.3925 0.3672 0.4191 0.070 Uiso 1 1 calc R U . . .
C8 C -0.1027(4) 0.1946(2) 0.0480(2) 0.0675(13) Uani 1 1 d . . . . .
H8A H -0.0623 0.2460 0.0362 0.101 Uiso 1 1 calc R U . . .
H8B H -0.1892 0.2045 0.0549 0.101 Uiso 1 1 calc R U . . .
H8C H -0.0920 0.1558 0.0079 0.101 Uiso 1 1 calc R U . . .
C9 C -0.0980(4) 0.0758(2) 0.1325(2) 0.0557(11) Uani 1 1 d . . . . .
H9A H -0.1866 0.0780 0.1325 0.084 Uiso 1 1 calc R U . . .
H9B H -0.0682 0.0567 0.1803 0.084 Uiso 1 1 calc R U . . .
H9C H -0.0715 0.0381 0.0944 0.084 Uiso 1 1 calc R U . . .
B1 B 0.1847(3) 0.3918(2) 0.2150(2) 0.0300(9) Uani 1 1 d . . . . .
C17 C 0.5317(4) 0.5400(3) 0.0062(2) 0.0938(19) Uani 1 1 d . . . . .
H17A H 0.5963 0.5314 0.0435 0.113 Uiso 1 1 d R U . . .
H17B H 0.5713 0.5561 -0.0398 0.113 Uiso 1 1 d R U . . .
C10 C 0.4553(5) 0.6082(4) 0.0305(3) 0.0975(19) Uani 1 1 d . . . . .
H10A H 0.4218 0.5951 0.0790 0.117 Uiso 1 1 calc R U . . .
H10B H 0.3865 0.6150 -0.0043 0.117 Uiso 1 1 calc R U . . .
C18 C 0.5330(4) 0.6964(4) 0.0362(3) 0.123(2) Uani 1 1 d . . . . .
H18A H 0.5743 0.7063 -0.0100 0.184 Uiso 1 1 calc R U . . .
H18B H 0.5929 0.6928 0.0761 0.184 Uiso 1 1 calc R U . . .
H18C H 0.4769 0.7412 0.0457 0.184 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
F46 C46 1.360(3) . ?
F42 C42 1.358(4) . ?
F32 C32 1.356(4) . ?
F36 C36 1.353(4) . ?
F45 C45 1.345(4) . ?
F22 C22 1.362(4) . ?
F43 C43 1.350(4) . ?
F26 C26 1.355(4) . ?
F44 C44 1.349(4) . ?
F35 C35 1.349(4) . ?
F25 C25 1.361(4) . ?
F33 C33 1.352(4) . ?
F34 C34 1.338(4) . ?
F23 C23 1.355(4) . ?
F24 C24 1.347(4) . ?
N1 C4 1.492(4) . ?
N1 C5 1.296(4) . ?
N1 C6 1.539(4) . ?
C43 C42 1.384(4) . ?
C43 C44 1.369(5) . ?
C41 C42 1.391(4) . ?
C41 C46 1.389(4) . ?
C41 B1 1.676(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C1 1.529(4) . ?
C32 C31 1.384(4) . ?
C32 C33 1.383(5) . ?
C1 C2 1.337(4) . ?
C1 B1 1.660(5) . ?
C11 C5 1.438(5) . ?
C11 C16 1.405(4) . ?
C11 C12 1.406(5) . ?
C22 C21 1.389(4) . ?
C22 C23 1.369(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.495(4) . ?
C46 C45 1.378(4) . ?
C44 C45 1.373(5) . ?
C31 C36 1.393(4) . ?
C31 B1 1.664(5) . ?
C21 C26 1.386(4) . ?
C21 B1 1.659(5) . ?
C36 C35 1.385(5) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.376(5) . ?
C6 C7 1.517(5) . ?
C6 C8 1.512(5) . ?
C6 C9 1.513(5) . ?
C23 C24 1.368(5) . ?
C26 C25 1.381(5) . ?
C33 C34 1.363(5) . ?
C25 C24 1.356(5) . ?
C35 C34 1.361(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(5) . ?
C14 H14 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 C17 1.503(10) 3_665 ?
C17 H17A 0.9901 . ?
C17 H17B 0.9899 . ?
C17 C10 1.476(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C18 1.685(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C4 N1 C6 116.5(3) . . ?
C5 N1 C4 123.7(3) . . ?
C5 N1 C6 119.4(3) . . ?
F43 C43 C42 121.1(3) . . ?
F43 C43 C44 119.1(3) . . ?
C44 C43 C42 119.8(3) . . ?
C42 C41 B1 128.2(3) . . ?
C46 C41 C42 111.9(3) . . ?
C46 C41 B1 119.3(3) . . ?
N1 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
N1 C4 C1 115.9(2) . . ?
H4A C4 H4B 107.4 . . ?
C1 C4 H4A 108.3 . . ?
C1 C4 H4B 108.3 . . ?
F32 C32 C31 119.9(3) . . ?
F32 C32 C33 115.6(3) . . ?
C33 C32 C31 124.5(3) . . ?
C4 C1 B1 117.4(2) . . ?
C2 C1 C4 118.6(3) . . ?
C2 C1 B1 123.4(3) . . ?
F42 C42 C43 114.0(3) . . ?
F42 C42 C41 121.4(3) . . ?
C43 C42 C41 124.6(3) . . ?
C16 C11 C5 128.2(3) . . ?
C16 C11 C12 117.5(3) . . ?
C12 C11 C5 114.2(3) . . ?
F22 C22 C21 119.0(3) . . ?
F22 C22 C23 115.8(3) . . ?
C23 C22 C21 125.2(3) . . ?
C1 C2 H2 116.1 . . ?
C1 C2 C3 127.8(3) . . ?
C3 C2 H2 116.1 . . ?
F46 C46 C41 119.4(3) . . ?
F46 C46 C45 114.7(3) . . ?
C45 C46 C41 125.9(3) . . ?
F44 C44 C43 120.3(3) . . ?
F44 C44 C45 120.7(3) . . ?
C43 C44 C45 119.0(3) . . ?
C32 C31 C36 113.1(3) . . ?
C32 C31 B1 119.2(3) . . ?
C36 C31 B1 127.0(3) . . ?
C22 C21 B1 120.2(3) . . ?
C26 C21 C22 111.6(3) . . ?
C26 C21 B1 127.8(3) . . ?
F36 C36 C31 121.5(3) . . ?
F36 C36 C35 114.8(3) . . ?
C35 C36 C31 123.7(3) . . ?
F45 C45 C46 121.2(3) . . ?
F45 C45 C44 120.0(3) . . ?
C44 C45 C46 118.8(3) . . ?
N1 C5 C11 131.4(3) . . ?
N1 C5 H5 114.3 . . ?
C11 C5 H5 114.3 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C7 C6 N1 107.6(3) . . ?
C8 C6 N1 106.6(3) . . ?
C8 C6 C7 112.5(3) . . ?
C8 C6 C9 110.7(3) . . ?
C9 C6 N1 112.5(3) . . ?
C9 C6 C7 107.0(3) . . ?
F23 C23 C22 120.3(4) . . ?
F23 C23 C24 119.5(4) . . ?
C24 C23 C22 120.2(4) . . ?
F26 C26 C21 121.0(3) . . ?
F26 C26 C25 114.4(3) . . ?
C25 C26 C21 124.7(3) . . ?
F33 C33 C32 120.0(4) . . ?
F33 C33 C34 120.5(3) . . ?
C34 C33 C32 119.4(3) . . ?
F25 C25 C26 120.2(4) . . ?
C24 C25 F25 119.3(4) . . ?
C24 C25 C26 120.5(3) . . ?
F35 C35 C36 119.7(3) . . ?
F35 C35 C34 120.3(3) . . ?
C34 C35 C36 119.9(3) . . ?
F34 C34 C33 120.6(3) . . ?
F34 C34 C35 120.1(4) . . ?
C35 C34 C33 119.3(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F24 C24 C23 121.1(4) . . ?
F24 C24 C25 121.1(4) . . ?
C25 C24 C23 117.8(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 B1 C41 113.9(2) . . ?
C1 B1 C31 116.0(3) . . ?
C31 B1 C41 98.9(2) . . ?
C21 B1 C41 112.2(3) . . ?
C21 B1 C1 104.1(3) . . ?
C21 B1 C31 112.0(2) . . ?
C17 C17 H17A 108.0 3_665 . ?
C17 C17 H17B 108.6 3_665 . ?
H17A C17 H17B 107.4 . . ?
C10 C17 C17 116.1(5) . 3_665 ?
C10 C17 H17A 108.1 . . ?
C10 C17 H17B 108.4 . . ?
C17 C10 H10A 109.2 . . ?
C17 C10 H10B 109.2 . . ?
C17 C10 C18 112.1(4) . . ?
H10A C10 H10B 107.9 . . ?
C18 C10 H10A 109.2 . . ?
C18 C10 H10B 109.2 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
F46 C46 C45 F45 3.3(4) . . . . ?
F46 C46 C45 C44 -177.4(3) . . . . ?
F32 C32 C31 C36 177.5(3) . . . . ?
F32 C32 C31 B1 6.9(4) . . . . ?
F32 C32 C33 F33 0.9(5) . . . . ?
F32 C32 C33 C34 -177.7(3) . . . . ?
F36 C36 C35 F35 0.6(5) . . . . ?
F36 C36 C35 C34 179.9(3) . . . . ?
F22 C22 C21 C26 -178.2(3) . . . . ?
F22 C22 C21 B1 -3.9(4) . . . . ?
F22 C22 C23 F23 -0.6(5) . . . . ?
F22 C22 C23 C24 178.7(3) . . . . ?
F43 C43 C42 F42 -1.8(4) . . . . ?
F43 C43 C42 C41 179.3(3) . . . . ?
F43 C43 C44 F44 -0.2(5) . . . . ?
F43 C43 C44 C45 179.9(3) . . . . ?
F26 C26 C25 F25 -2.7(5) . . . . ?
F26 C26 C25 C24 177.7(3) . . . . ?
F44 C44 C45 F45 -0.4(5) . . . . ?
F44 C44 C45 C46 -179.7(3) . . . . ?
F35 C35 C34 F34 -0.3(5) . . . . ?
F35 C35 C34 C33 178.6(3) . . . . ?
F25 C25 C24 F24 2.0(5) . . . . ?
F25 C25 C24 C23 -177.8(3) . . . . ?
F33 C33 C34 F34 0.0(5) . . . . ?
F33 C33 C34 C35 -178.9(3) . . . . ?
F23 C23 C24 F24 -0.5(5) . . . . ?
F23 C23 C24 C25 179.3(3) . . . . ?
N1 C4 C1 C2 -15.5(4) . . . . ?
N1 C4 C1 B1 172.4(3) . . . . ?
C43 C44 C45 F45 179.6(3) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C41 C46 C45 F45 -178.8(3) . . . . ?
C41 C46 C45 C44 0.5(5) . . . . ?
C4 N1 C5 C11 0.0(5) . . . . ?
C4 N1 C6 C7 51.7(3) . . . . ?
C4 N1 C6 C8 -69.1(3) . . . . ?
C4 N1 C6 C9 169.3(3) . . . . ?
C4 C1 C2 C3 -177.5(3) . . . . ?
C4 C1 B1 C41 -16.6(4) . . . . ?
C4 C1 B1 C31 -130.5(3) . . . . ?
C4 C1 B1 C21 106.0(3) . . . . ?
C32 C31 C36 F36 -178.7(3) . . . . ?
C32 C31 C36 C35 0.8(5) . . . . ?
C32 C31 B1 C41 65.5(3) . . . . ?
C32 C31 B1 C1 -172.3(3) . . . . ?
C32 C31 B1 C21 -52.9(4) . . . . ?
C32 C33 C34 F34 178.6(3) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C42 C43 C44 F44 179.7(3) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C42 C41 C46 F46 176.7(3) . . . . ?
C42 C41 C46 C45 -1.1(5) . . . . ?
C42 C41 B1 C1 130.4(3) . . . . ?
C42 C41 B1 C31 -105.8(3) . . . . ?
C42 C41 B1 C21 12.5(4) . . . . ?
C11 C16 C15 C14 -0.7(5) . . . . ?
C11 C12 C13 C14 -2.3(6) . . . . ?
C22 C21 C26 F26 179.9(3) . . . . ?
C22 C21 C26 C25 -1.3(5) . . . . ?
C22 C21 B1 C41 54.1(4) . . . . ?
C22 C21 B1 C1 -69.6(3) . . . . ?
C22 C21 B1 C31 164.3(3) . . . . ?
C22 C23 C24 F24 -179.8(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C2 C1 B1 C41 171.8(3) . . . . ?
C2 C1 B1 C31 57.9(4) . . . . ?
C2 C1 B1 C21 -65.6(4) . . . . ?
C46 C41 C42 F42 -177.7(3) . . . . ?
C46 C41 C42 C43 1.1(4) . . . . ?
C46 C41 B1 C1 -59.5(4) . . . . ?
C46 C41 B1 C31 64.2(3) . . . . ?
C46 C41 B1 C21 -177.5(3) . . . . ?
C44 C43 C42 F42 178.4(3) . . . . ?
C44 C43 C42 C41 -0.5(5) . . . . ?
C31 C32 C33 F33 -179.8(3) . . . . ?
C31 C32 C33 C34 1.6(5) . . . . ?
C31 C36 C35 F35 -178.9(3) . . . . ?
C31 C36 C35 C34 0.3(5) . . . . ?
C21 C22 C23 F23 178.0(3) . . . . ?
C21 C22 C23 C24 -2.7(5) . . . . ?
C21 C26 C25 F25 178.5(3) . . . . ?
C21 C26 C25 C24 -1.1(5) . . . . ?
C36 C31 B1 C41 -103.6(3) . . . . ?
C36 C31 B1 C1 18.6(4) . . . . ?
C36 C31 B1 C21 138.0(3) . . . . ?
C36 C35 C34 F34 -179.6(3) . . . . ?
C36 C35 C34 C33 -0.6(5) . . . . ?
C5 N1 C4 C1 89.5(3) . . . . ?
C5 N1 C6 C7 -134.8(3) . . . . ?
C5 N1 C6 C8 104.3(3) . . . . ?
C5 N1 C6 C9 -17.2(4) . . . . ?
C5 C11 C16 C15 176.2(3) . . . . ?
C5 C11 C12 C13 -174.9(3) . . . . ?
C16 C11 C5 N1 -20.4(6) . . . . ?
C16 C11 C12 C13 3.8(5) . . . . ?
C16 C15 C14 C13 2.3(6) . . . . ?
C6 N1 C4 C1 -97.4(3) . . . . ?
C6 N1 C5 C11 -173.0(3) . . . . ?
C23 C22 C21 C26 3.2(5) . . . . ?
C23 C22 C21 B1 177.5(3) . . . . ?
C26 C21 B1 C41 -132.7(3) . . . . ?
C26 C21 B1 C1 103.7(3) . . . . ?
C26 C21 B1 C31 -22.4(4) . . . . ?
C26 C25 C24 F24 -178.4(3) . . . . ?
C26 C25 C24 C23 1.8(5) . . . . ?
C33 C32 C31 C36 -1.8(5) . . . . ?
C33 C32 C31 B1 -172.3(3) . . . . ?
C12 C11 C5 N1 158.1(3) . . . . ?
C12 C11 C16 C15 -2.2(5) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
B1 C41 C42 F42 -7.0(5) . . . . ?
B1 C41 C42 C43 171.8(3) . . . . ?
B1 C41 C46 F46 5.1(4) . . . . ?
B1 C41 C46 C45 -172.7(3) . . . . ?
B1 C1 C2 C3 -6.0(5) . . . . ?
B1 C31 C36 F36 -9.0(5) . . . . ?
B1 C31 C36 C35 170.5(3) . . . . ?
B1 C21 C26 F26 6.2(5) . . . . ?
B1 C21 C26 C25 -175.1(3) . . . . ?
C17 C17 C10 C18 -175.5(5) 3_665 . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a None'
_olex2_submission_special_instructions 'No special instructions were received'
