# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20tso_bg04
_database_code_depnum_ccdc_archive 'CCDC 2109016'
loop_
_audit_author_name
_audit_author_address
'Frank Hampel'
;Lehrstuhl fuer Organische Chemie I, FAU Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
benedikt.grau@fau.de
frank.hampel@fau.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 F2 N2'
_chemical_formula_sum            'C26 H18 F2 N2'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H18 F2 N2'
_chemical_oxdiff_usercomment     BG-721
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.4195(6)
_cell_length_b                   6.4278(2)
_cell_length_c                   24.1425(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.372(2)
_cell_angle_gamma                90
_cell_volume                     4096.35(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8748
_cell_measurement_temperature    152.8(9)
_cell_measurement_theta_max      69.4160
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 0 11 0.0574
-12 0 -11 0.0574
0 4 0 0.2333
0 -4 0 0.2333
15 0 -8 0.0426
-15 0 8 0.0426
-4 0 -15 0.0590
4 0 15 0.0590

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of MeOH and DCM  by solvent layering'
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.085
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.0664 0.1592 10.6489 -0.0255 -0.9990 -0.0376
-12.0664 -0.1592 -10.6489 0.0255 0.9990 0.0376
0.2063 4.1735 -0.1016 -0.0004 -0.0793 0.9969
-0.2063 -4.1735 0.1016 0.0004 0.0793 -0.9969
15.3024 0.0163 -7.6363 0.9429 -0.3331 -0.0088
-15.3024 -0.0163 7.6363 -0.9429 0.3331 0.0088
-4.3626 -0.2184 -14.9573 0.5217 0.8529 0.0189
4.3626 0.2184 14.9573 -0.5217 -0.8529 -0.0189

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19202
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.363
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152.8(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.91    --  -42.06  57.00 150.00  101
  2  ω    -47.00 -22.00   1.00    1.91    --  -42.06 -57.00-180.00   25
  3  ω    -71.00 -11.00   1.00    1.91    --  -42.06 -77.00-150.00   60
  4  ω   -113.00 -82.00   1.00    1.91    --  -42.06-142.00 103.00   31
  5  ω    -63.00  -9.00   1.00    1.91    --  -42.06 -77.00 -90.00   54
  6  ω    -61.00 -14.00   1.00    1.91    --  -42.06 -57.00 -60.00   47
  7  ω    -68.00 -41.00   1.00    1.91    --  -42.06 -57.00-120.00   27
  8  ω     20.00 105.00   1.00    1.91    --   42.06  38.00-120.00   85
  9  ω     49.00  75.00   1.00    1.91    --   42.06-128.00 -85.00   26
 10  ω     15.00  49.00   1.00    1.91    --   42.06  57.00 -90.00   34
 11  ω    118.00 158.00   1.00    7.61    --   98.29  77.00-150.00   40
 12  ω     66.00  93.00   1.00    7.61    --   98.29  77.00-150.00   27
 13  ω     41.00 124.00   1.00    7.61    --   98.29 -45.00-120.00   83
 14  ω     99.00 126.00   1.00    7.61    --   98.29  61.00-120.00   27
 15  ω     70.00  99.00   1.00    7.61    --   98.29  61.00 -30.00   29
 16  ω     68.00 145.00   1.00    7.61    --   98.29  73.00 121.73   77
 17  ω     71.00  98.00   1.00    7.61    --   98.29  66.00 -89.20   27
 18  ω     59.00  97.00   1.00    7.61    --   98.29 -94.00 -30.00   38
 19  ω     67.00  92.00   1.00    7.61    --   98.29  77.00 -60.00   25
 20  ω     67.00  92.00   1.00    7.61    --   98.29  77.00-120.00   25
 21  ω     70.00  95.00   1.00    7.61    --   98.29  61.00 -60.00   25
 22  ω     71.00 115.00   1.00    7.61    --   98.29  61.00 -90.00   44
 23  ω    118.00 155.00   1.00    7.61    --   98.29  61.00 -90.00   37
 24  ω     66.00  93.00   1.00    7.61    --   98.29  77.00-180.00   27
 25  ω     66.00 138.00   1.00    7.61    --   98.29  77.00 150.00   72
 26  ω     95.00 169.00   1.00    7.61    --   98.29 125.00-150.00   74
 27  ω     68.00  93.00   1.00    7.61    --   98.29  73.00-120.86   25
 28  ω     70.00  95.00   1.00    7.61    --   98.29  61.00-120.00   25
 29  ω     70.00  95.00   1.00    7.61    --   98.29  61.00   0.00   25
 30  ω     66.00  92.00   1.00    7.61    --   98.29  77.00 -90.00   26
 31  ω     69.00  96.00   1.00    7.61    --   98.29  61.00-150.00   27
 32  ω     76.00 103.00   1.00    7.61    --   98.29 -94.00-120.00   27
 33  ω     67.00  94.00   1.00    7.61    --   98.29  77.00   0.00   27
 34  ω    141.00 174.00   1.00    7.61    --   98.29  77.00 -30.00   33
 35  ω     70.00  95.00   1.00    7.61    --   98.29  61.00-180.00   25
 36  ω     66.00  92.00   1.00    7.61    --   98.29  77.00 -30.00   26
 37  ω     43.00  69.00   1.00    7.61    --   98.29 -94.00-120.00   26
 38  ω     71.00 170.00   1.00    7.61    --   98.29  55.00  11.26   99
 39  ω     75.00 102.00   1.00    7.61    --   98.29  52.00 -99.64   27
 40  ω     67.00  92.00   1.00    7.61    --   98.29  77.00 120.00   25
 41  ω     70.00  95.00   1.00    7.61    --   98.29  60.00 -68.55   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386136000
_diffrn_orient_matrix_UB_12      -0.0031220000
_diffrn_orient_matrix_UB_13      -0.0460981000
_diffrn_orient_matrix_UB_21      -0.0437116000
_diffrn_orient_matrix_UB_22      -0.0179022000
_diffrn_orient_matrix_UB_23      -0.0440119000
_diffrn_orient_matrix_UB_31      -0.0027939000
_diffrn_orient_matrix_UB_32      0.2388972000
_diffrn_orient_matrix_UB_33      -0.0039347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3288
_reflns_number_total             3792
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.054
_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)+(0.0690P)²+2.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_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
F11 F 0.45064(3) 1.01311(15) 0.51585(4) 0.0408(3) Uani 1 1 d . . . . .
F24 F 0.16580(4) 0.44209(19) 0.70744(4) 0.0550(3) Uani 1 1 d . . . . .
N1 N 0.23440(5) 1.0486(2) 0.53613(6) 0.0430(3) Uani 1 1 d . . . . .
N12 N 0.35761(5) 1.1651(2) 0.49450(6) 0.0456(4) Uani 1 1 d . . . . .
H12A H 0.379052 1.152238 0.468685 0.055 Uiso 1 1 d R U . . .
H12B H 0.327253 1.160808 0.479861 0.055 Uiso 1 1 d R U . . .
C1 C 0.27402(6) 0.9855(2) 0.54778(6) 0.0350(3) Uani 1 1 d . . . . .
C11 C 0.41268(5) 0.9284(2) 0.54460(6) 0.0336(3) Uani 1 1 d . . . . .
C12 C 0.36421(6) 1.0077(2) 0.53182(6) 0.0338(3) Uani 1 1 d . . . . .
C13 C 0.32477(5) 0.9152(2) 0.56052(6) 0.0329(3) Uani 1 1 d . . . . .
C14 C 0.33371(5) 0.7595(2) 0.60084(6) 0.0316(3) Uani 1 1 d . . . . .
C15 C 0.38300(5) 0.6894(2) 0.61259(6) 0.0318(3) Uani 1 1 d . . . . .
C16 C 0.42326(5) 0.7738(2) 0.58247(6) 0.0323(3) Uani 1 1 d . . . . .
C21 C 0.28941(5) 0.6752(2) 0.63019(6) 0.0321(3) Uani 1 1 d . . . . .
C22 C 0.26234(7) 0.5094(3) 0.60846(8) 0.0552(5) Uani 1 1 d . . . . .
H22 H 0.272107 0.449497 0.575510 0.066 Uiso 1 1 calc R U . . .
C23 C 0.22086(7) 0.4297(4) 0.63453(8) 0.0589(5) Uani 1 1 d . . . . .
H23 H 0.203047 0.316514 0.619717 0.071 Uiso 1 1 calc R U . . .
C24 C 0.20683(6) 0.5207(3) 0.68221(7) 0.0398(4) Uani 1 1 d . . . . .
C25 C 0.23147(8) 0.6858(4) 0.70474(8) 0.0582(5) Uani 1 1 d . . . . .
H25 H 0.220825 0.746066 0.737283 0.070 Uiso 1 1 calc R U . . .
C26 C 0.27314(7) 0.7639(3) 0.67827(8) 0.0545(5) Uani 1 1 d . . . . .
H26 H 0.290368 0.878262 0.693273 0.065 Uiso 1 1 calc R U . . .
C31 C 0.39451(5) 0.5345(2) 0.65752(6) 0.0332(3) Uani 1 1 d . . . . .
C32 C 0.37805(7) 0.3301(3) 0.65313(7) 0.0428(4) Uani 1 1 d . . . . .
H32 H 0.358808 0.288428 0.621956 0.051 Uiso 1 1 calc R U . . .
C33 C 0.38990(7) 0.1873(3) 0.69452(8) 0.0512(5) Uani 1 1 d . . . . .
H33 H 0.378603 0.050770 0.690967 0.061 Uiso 1 1 calc R U . . .
C34 C 0.41831(7) 0.2462(3) 0.74091(8) 0.0504(5) Uani 1 1 d . . . . .
H34 H 0.426489 0.149655 0.768541 0.061 Uiso 1 1 calc R U . . .
C35 C 0.43457(7) 0.4492(3) 0.74621(7) 0.0504(4) Uani 1 1 d . . . . .
H35 H 0.453456 0.490256 0.777690 0.061 Uiso 1 1 calc R U . . .
C36 C 0.42283(6) 0.5924(3) 0.70465(7) 0.0430(4) Uani 1 1 d . . . . .
H36 H 0.434089 0.728975 0.708450 0.052 Uiso 1 1 calc R U . . .
C41 C 0.47595(5) 0.6906(2) 0.58956(6) 0.0337(3) Uani 1 1 d . . . . .
C42 C 0.51552(6) 0.8077(3) 0.61263(7) 0.0429(4) Uani 1 1 d . . . . .
H42 H 0.509874 0.944092 0.623645 0.051 Uiso 1 1 calc R U . . .
C43 C 0.56358(6) 0.7216(3) 0.61933(9) 0.0520(5) Uani 1 1 d . . . . .
H43 H 0.589714 0.801526 0.635167 0.062 Uiso 1 1 calc R U . . .
C44 C 0.57360(6) 0.5196(3) 0.60301(8) 0.0497(5) Uani 1 1 d . . . . .
C45 C 0.53396(7) 0.4054(3) 0.57899(8) 0.0498(4) Uani 1 1 d . . . . .
H45 H 0.539830 0.270444 0.566943 0.060 Uiso 1 1 calc R U . . .
C46 C 0.48575(6) 0.4891(3) 0.57265(7) 0.0432(4) Uani 1 1 d . . . . .
H46 H 0.459630 0.409001 0.556853 0.052 Uiso 1 1 calc R U . . .
C47 C 0.62540(8) 0.4229(4) 0.61194(12) 0.0755(7) Uani 1 1 d . . . . .
H47A H 0.622071 0.274586 0.614601 0.113 Uiso 1 1 calc R U . . .
H47B H 0.641151 0.475913 0.645599 0.113 Uiso 1 1 calc R U . . .
H47C H 0.645896 0.456852 0.581287 0.113 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
F11 C11 1.3572(17) . ?
F24 C24 1.3624(18) . ?
N1 C1 1.147(2) . ?
N12 H12A 0.8632 . ?
N12 H12B 0.8635 . ?
N12 C12 1.361(2) . ?
C1 C13 1.436(2) . ?
C11 C12 1.401(2) . ?
C11 C16 1.371(2) . ?
C12 C13 1.407(2) . ?
C13 C14 1.409(2) . ?
C14 C15 1.396(2) . ?
C14 C21 1.495(2) . ?
C15 C16 1.421(2) . ?
C15 C31 1.494(2) . ?
C16 C41 1.494(2) . ?
C21 C22 1.375(2) . ?
C21 C26 1.378(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(3) . ?
C24 C25 1.348(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9300 . ?
C31 C32 1.387(2) . ?
C31 C36 1.387(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(2) . ?
C36 H36 0.9300 . ?
C41 C42 1.386(2) . ?
C41 C46 1.386(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(3) . ?
C44 C45 1.386(3) . ?
C44 C47 1.510(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(2) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
H12A N12 H12B 109.1 . . ?
C12 N12 H12A 109.7 . . ?
C12 N12 H12B 109.8 . . ?
N1 C1 C13 176.88(17) . . ?
F11 C11 C12 115.43(13) . . ?
F11 C11 C16 119.81(13) . . ?
C16 C11 C12 124.75(13) . . ?
N12 C12 C11 120.48(14) . . ?
N12 C12 C13 124.26(14) . . ?
C11 C12 C13 115.26(13) . . ?
C12 C13 C1 117.75(13) . . ?
C12 C13 C14 122.28(13) . . ?
C14 C13 C1 119.97(13) . . ?
C13 C14 C21 118.23(13) . . ?
C15 C14 C13 119.86(13) . . ?
C15 C14 C21 121.91(13) . . ?
C14 C15 C16 118.98(13) . . ?
C14 C15 C31 121.52(13) . . ?
C16 C15 C31 119.46(13) . . ?
C11 C16 C15 118.80(13) . . ?
C11 C16 C41 119.92(13) . . ?
C15 C16 C41 121.22(13) . . ?
C22 C21 C14 120.35(14) . . ?
C22 C21 C26 117.82(15) . . ?
C26 C21 C14 121.79(15) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.49(16) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.39(17) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 F24 118.03(16) . . ?
C25 C24 F24 119.44(15) . . ?
C25 C24 C23 122.52(16) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.53(17) . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 121.23(17) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C31 C15 121.47(14) . . ?
C36 C31 C15 120.24(14) . . ?
C36 C31 C32 118.29(15) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.83(16) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.36(18) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.58(17) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.12(17) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.81(17) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C16 122.37(15) . . ?
C46 C41 C16 119.02(14) . . ?
C46 C41 C42 118.61(15) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.08(17) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.67(17) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 117.73(16) . . ?
C43 C44 C47 121.8(2) . . ?
C45 C44 C47 120.4(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.05(18) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.83(17) . . ?
C45 C46 H46 119.6 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
F11 C11 C12 N12 -2.6(2) . . . . ?
F11 C11 C12 C13 178.19(13) . . . . ?
F11 C11 C16 C15 179.18(13) . . . . ?
F11 C11 C16 C41 -3.6(2) . . . . ?
F24 C24 C25 C26 -179.82(18) . . . . ?
N12 C12 C13 C1 2.8(2) . . . . ?
N12 C12 C13 C14 -176.80(15) . . . . ?
C1 C13 C14 C15 179.11(14) . . . . ?
C1 C13 C14 C21 -1.3(2) . . . . ?
C11 C12 C13 C1 -178.00(14) . . . . ?
C11 C12 C13 C14 2.4(2) . . . . ?
C11 C16 C41 C42 69.0(2) . . . . ?
C11 C16 C41 C46 -111.23(18) . . . . ?
C12 C11 C16 C15 -1.8(2) . . . . ?
C12 C11 C16 C41 175.41(14) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C12 C13 C14 C21 178.29(14) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C13 C14 C15 C31 176.04(14) . . . . ?
C13 C14 C21 C22 88.4(2) . . . . ?
C13 C14 C21 C26 -89.2(2) . . . . ?
C14 C15 C16 C11 3.0(2) . . . . ?
C14 C15 C16 C41 -174.24(14) . . . . ?
C14 C15 C31 C32 68.3(2) . . . . ?
C14 C15 C31 C36 -112.68(17) . . . . ?
C14 C21 C22 C23 -179.34(19) . . . . ?
C14 C21 C26 C25 179.10(18) . . . . ?
C15 C14 C21 C22 -92.1(2) . . . . ?
C15 C14 C21 C26 90.4(2) . . . . ?
C15 C16 C41 C42 -113.86(18) . . . . ?
C15 C16 C41 C46 65.9(2) . . . . ?
C15 C31 C32 C33 178.62(15) . . . . ?
C15 C31 C36 C35 -178.80(15) . . . . ?
C16 C11 C12 N12 178.41(16) . . . . ?
C16 C11 C12 C13 -0.8(2) . . . . ?
C16 C15 C31 C32 -114.24(17) . . . . ?
C16 C15 C31 C36 64.8(2) . . . . ?
C16 C41 C42 C43 178.68(15) . . . . ?
C16 C41 C46 C45 -179.36(15) . . . . ?
C21 C14 C15 C16 178.96(13) . . . . ?
C21 C14 C15 C31 -3.5(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C22 C23 C24 F24 179.64(18) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
C31 C15 C16 C11 -174.59(14) . . . . ?
C31 C15 C16 C41 8.2(2) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C31 C36 C35 0.3(2) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C36 C31 C32 C33 -0.5(2) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C41 C46 C45 0.5(2) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C42 C43 C44 C47 -177.94(18) . . . . ?
C43 C44 C45 C46 -1.4(3) . . . . ?
C44 C45 C46 C41 0.8(3) . . . . ?
C46 C41 C42 C43 -1.1(2) . . . . ?
C47 C44 C45 C46 177.29(18) . . . . ?


_olex2_date_sample_data_collection 2020-10-27
_olex2_diffrn_ambient_temperature_device 'Cryojet - Oxford Instruments'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id BG721
_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 1.459
_oxdiff_exptl_absorpt_empirical_full_min 0.702
