# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_eag190006_fa
_database_code_depnum_ccdc_archive 'CCDC 2240726'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 B F7 N2 S'
_chemical_formula_sum            'C17 H14 B F7 N2 S'
_chemical_formula_weight         422.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H14 B1 F7 N2 S1'
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'
B B 0.0090 0.0039 '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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.6584(3)
_cell_length_b                   8.0294(3)
_cell_length_c                   36.9894(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3462.60(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.9230
_cell_measurement_theta_min      4.4430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0222
-1 0 -1 0.0222
0 1 0 0.1233
0 -1 0 0.0973
-1 0 2 0.0104
1 0 -2 0.0304
0 0 1 0.0290
0 0 -1 0.0240

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
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
1.0000 -0.0000 0.9996 0.1227 -0.0091 -0.0638
-1.0000 0.0000 -0.9996 -0.1227 0.0091 0.0638
0.0000 1.0000 0.0002 -0.0858 -0.0747 -0.1546
-0.0000 -1.0000 -0.0002 0.0858 0.0747 0.1546
-1.0000 -0.0000 2.0001 -0.1045 0.1161 0.0020
1.0000 0.0000 -2.0001 0.1045 -0.1161 -0.0020
-0.0000 -0.0000 0.9999 0.0061 0.0357 -0.0206
0.0000 0.0000 -0.9999 -0.0061 -0.0357 0.0206

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13046
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.158
_diffrn_reflns_theta_max         67.158
_diffrn_reflns_theta_min         4.483
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00 118.00   1.00   10.00    --   39.25 125.00   0.00   45
  2  ω    -40.00  71.00   1.00   10.00    --   39.25 -38.00  30.00  111
  3  ω     73.00 118.00   1.00   10.00    --   39.25 125.00 -30.00   45
  4  ω     63.00 175.00   1.00   40.00    --   96.50  61.00 -90.00  112
  5  ω     15.00  90.00   1.00   40.00    --   96.50-111.00   0.00   75
  6  ω     15.00  90.00   1.00   40.00    --   96.50-111.00-180.00   75
  7  ω     79.00 173.00   1.00   40.00    --   96.50 111.00-150.00   94
  8  ω     86.00 165.00   1.00   40.00    --   96.50  45.00  90.00   79
  9  ω     29.00  55.00   1.00   40.00    --   96.50 -94.00   0.00   26
 10  ω     40.00  90.00   1.00   40.00    --   96.50-111.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1166085000
_diffrn_orient_matrix_UB_12      -0.0858517000
_diffrn_orient_matrix_UB_13      0.0060518000
_diffrn_orient_matrix_UB_21      -0.0447923000
_diffrn_orient_matrix_UB_22      -0.0747531000
_diffrn_orient_matrix_UB_23      0.0356575000
_diffrn_orient_matrix_UB_31      -0.0431745000
_diffrn_orient_matrix_UB_32      -0.1545600000
_diffrn_orient_matrix_UB_33      -0.0206048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2498
_reflns_number_total             3083
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.032
_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)+(0.0455P)²+1.8257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1032
_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:
 C1(H1), C2(H2), C6(H6), C7(H7), C14(H14), C15(H15), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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
S1 S -0.09964(5) 0.48349(8) 0.28128(2) 0.03755(19) Uani 1 1 d . . . . .
F1 F 0.55227(11) 0.82048(16) 0.43732(4) 0.0362(3) Uani 1 1 d . . . . .
F2 F 0.53175(12) 0.56441(17) 0.46274(3) 0.0359(3) Uani 1 1 d . . . . .
F3 F -0.01694(15) 0.4504(2) 0.24813(4) 0.0532(4) Uani 1 1 d . . . . .
F4 F -0.10668(14) 0.6723(2) 0.26976(4) 0.0508(4) Uani 1 1 d . . . . .
F5 F -0.19120(13) 0.5171(3) 0.31164(4) 0.0617(5) Uani 1 1 d . . . . .
F6 F -0.10016(17) 0.2915(2) 0.29016(5) 0.0646(5) Uani 1 1 d . . . . .
F7 F -0.20363(14) 0.4487(2) 0.25446(4) 0.0566(5) Uani 1 1 d . . . . .
N1 N 0.49747(16) 0.5914(2) 0.39888(5) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.36045(16) 0.7102(2) 0.44356(5) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.4488(2) 0.4848(3) 0.34438(6) 0.0310(5) Uani 1 1 d . . . . .
H1 H 0.4064 0.4529 0.3242 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5649(2) 0.4607(3) 0.34950(6) 0.0357(5) Uani 1 1 d . . . . .
H2 H 0.6150 0.4096 0.3334 0.043 Uiso 1 1 calc R . . . .
C3 C 0.59357(19) 0.5273(3) 0.38335(6) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.3144(2) 0.7803(3) 0.47330(6) 0.0301(5) Uani 1 1 d . . . . .
C6 C 0.1958(2) 0.8033(3) 0.46814(6) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.1449 0.8496 0.4847 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1691(2) 0.7450(3) 0.43421(6) 0.0300(5) Uani 1 1 d . . . . .
H7 H 0.0969 0.7453 0.4235 0.036 Uiso 1 1 calc R . . . .
C8 C 0.29447(18) 0.6131(3) 0.38490(6) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.40627(18) 0.5664(3) 0.37523(5) 0.0255(4) Uani 1 1 d . . . . .
C10 C 0.27244(19) 0.6843(3) 0.41860(5) 0.0269(5) Uani 1 1 d . . . . .
C11 C 0.7085(2) 0.5327(4) 0.40106(7) 0.0457(6) Uani 1 1 d . . . . .
H11A H 0.7259 0.6452 0.4079 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.7657 0.4931 0.3845 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.7078 0.4633 0.4222 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.3832(2) 0.8225(3) 0.50610(6) 0.0390(6) Uani 1 1 d . . . . .
H12A H 0.3930 0.7245 0.5207 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.3439 0.9062 0.5199 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.4570 0.8639 0.4989 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.19869(19) 0.5832(3) 0.35924(6) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.20543(19) 0.6330(3) 0.32303(6) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.2709 0.6871 0.3147 0.033 Uiso 1 1 calc R . . . .
C15 C 0.1157(2) 0.6026(3) 0.29950(6) 0.0293(5) Uani 1 1 d . . . . .
H15 H 0.1207 0.6365 0.2755 0.035 Uiso 1 1 calc R . . . .
C16 C 0.0184(2) 0.5216(3) 0.31181(6) 0.0291(5) Uani 1 1 d . . . . .
C17 C 0.0103(2) 0.4682(3) 0.34739(6) 0.0304(5) Uani 1 1 d . . . . .
H17 H -0.0545 0.4112 0.3553 0.036 Uiso 1 1 calc R . . . .
C18 C 0.09972(18) 0.5008(3) 0.37094(6) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.0939 0.4673 0.3949 0.033 Uiso 1 1 calc R . . . .
B4 B 0.4895(2) 0.6724(3) 0.43683(6) 0.0274(5) Uani 1 1 d . . . . .


_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
S1 F3 1.5824(17) . ?
S1 F4 1.5767(17) . ?
S1 F5 1.5725(18) . ?
S1 F6 1.5761(18) . ?
S1 F7 1.5913(15) . ?
S1 C16 1.807(2) . ?
F1 B4 1.396(3) . ?
F2 B4 1.384(3) . ?
N1 C3 1.360(3) . ?
N1 C9 1.392(3) . ?
N1 B4 1.550(3) . ?
N2 C5 1.347(3) . ?
N2 C10 1.396(3) . ?
N2 B4 1.555(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(3) . ?
C1 C9 1.406(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(3) . ?
C3 C11 1.492(3) . ?
C5 C6 1.407(3) . ?
C5 C12 1.494(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9300 . ?
C7 C10 1.422(3) . ?
C8 C9 1.403(3) . ?
C8 C10 1.395(3) . ?
C8 C13 1.485(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.400(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9300 . ?

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
F3 S1 F7 87.22(9) . . ?
F3 S1 C16 92.79(10) . . ?
F4 S1 F3 89.05(10) . . ?
F4 S1 F7 87.73(9) . . ?
F4 S1 C16 92.64(9) . . ?
F5 S1 F3 174.70(9) . . ?
F5 S1 F4 89.59(11) . . ?
F5 S1 F6 90.93(12) . . ?
F5 S1 F7 87.60(10) . . ?
F5 S1 C16 92.40(10) . . ?
F6 S1 F3 89.99(11) . . ?
F6 S1 F4 175.12(9) . . ?
F6 S1 F7 87.45(9) . . ?
F6 S1 C16 92.18(9) . . ?
F7 S1 C16 179.63(11) . . ?
C3 N1 C9 108.00(18) . . ?
C3 N1 B4 126.22(19) . . ?
C9 N1 B4 125.74(18) . . ?
C5 N2 C10 108.00(18) . . ?
C5 N2 B4 126.74(19) . . ?
C10 N2 B4 125.19(17) . . ?
C2 C1 H1 126.3 . . ?
C2 C1 C9 107.4(2) . . ?
C9 C1 H1 126.3 . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
N1 C3 C2 109.0(2) . . ?
N1 C3 C11 122.9(2) . . ?
C2 C3 C11 128.1(2) . . ?
N2 C5 C6 109.6(2) . . ?
N2 C5 C12 122.9(2) . . ?
C6 C5 C12 127.4(2) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 C5 107.6(2) . . ?
C7 C6 H6 126.2 . . ?
C6 C7 H7 126.4 . . ?
C6 C7 C10 107.2(2) . . ?
C10 C7 H7 126.4 . . ?
C9 C8 C13 119.48(18) . . ?
C10 C8 C9 120.6(2) . . ?
C10 C8 C13 119.9(2) . . ?
N1 C9 C1 107.96(19) . . ?
N1 C9 C8 120.71(19) . . ?
C8 C9 C1 131.2(2) . . ?
N2 C10 C7 107.64(18) . . ?
C8 C10 N2 121.1(2) . . ?
C8 C10 C7 131.2(2) . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 121.5(2) . . ?
C18 C13 C8 119.94(18) . . ?
C18 C13 C14 118.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 S1 119.87(17) . . ?
C15 C16 C17 120.9(2) . . ?
C17 C16 S1 119.24(18) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
F1 B4 N1 109.74(18) . . ?
F1 B4 N2 109.84(18) . . ?
F2 B4 F1 109.75(18) . . ?
F2 B4 N1 110.06(18) . . ?
F2 B4 N2 110.84(18) . . ?
N1 B4 N2 106.57(17) . . ?

_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_eag190007_fa
_database_code_depnum_ccdc_archive 'CCDC 2240727'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 B F7 N2 S'
_chemical_formula_sum            'C25 H18 B F7 N2 S'
_chemical_formula_weight         522.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H18 B1 F7 N2 S1'
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'
B B 0.0090 0.0039 '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'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3305(3)
_cell_length_b                   9.7633(5)
_cell_length_c                   14.4959(5)
_cell_angle_alpha                97.069(3)
_cell_angle_beta                 94.791(3)
_cell_angle_gamma                102.348(3)
_cell_volume                     1135.60(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7770
_cell_measurement_theta_min      4.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0247
0 -1 0 0.0027
-1 0 1 0.0733
1 0 -1 0.0743
0 0 1 0.0524
0 0 -1 0.0644

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
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
0.0000 1.0000 -0.0000 0.0585 -0.1519 0.0131
-0.0000 -1.0000 0.0000 -0.0585 0.1519 -0.0131
-1.0000 -0.0000 1.0000 0.1745 0.0910 -0.0672
1.0000 0.0000 -1.0000 -0.1745 -0.0910 0.0672
0.0000 -0.0000 1.0000 0.0734 0.0181 0.0768
-0.0000 0.0000 -1.0000 -0.0734 -0.0181 -0.0768

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16081
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.897
_diffrn_reflns_theta_max         66.897
_diffrn_reflns_theta_min         4.686
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00 117.00   1.00    4.00    --   41.59  38.00-120.00  102
  2  ω     -3.00  96.00   1.00    4.00    --   41.59-125.00  30.00   99
  3  ω    -40.00  88.00   1.00    4.00    --   41.59 -19.00  60.00  128
  4  ω      9.00 133.00   1.00   16.00    --   93.50 -93.00 -36.75  124
  5  ω      4.00 178.00   1.00   16.00    --   93.50   0.00 -60.00  174
  6  ω      9.00 133.00   1.00   16.00    --   93.50 -93.00   6.33  124
  7  ω     16.00 124.00   1.00   16.00    --   93.50 -30.00 120.00  108
  8  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00  60.00   74
  9  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00-120.00   74
 10  ω     19.00 124.00   1.00   16.00    --   93.50 -61.00  90.00  105
 11  ω     19.00 121.00   1.00   16.00    --   93.50 -45.00 -60.00  102
 12  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00 -90.00   74
 13  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00 -60.00   74
 14  ω     16.00 124.00   1.00   16.00    --   93.50 -30.00  60.00  108
 15  ω      9.00 133.00   1.00   16.00    --   93.50 -93.00 -76.74  124
 16  ω      8.00 132.00   1.00   16.00    --   93.50 -91.00-148.51  124
 17  ω      9.00  83.00   1.00   16.00    --   93.50 -94.00  30.00   74
 18  ω     16.00 124.00   1.00   16.00    --   93.50 -30.00 -60.00  108
 19  ω     18.00 127.00   1.00   16.00    --   93.50 -77.00-120.00  109
 20  ω     17.00 123.00   1.00   16.00    --   93.50 -91.00  94.27  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1011711000
_diffrn_orient_matrix_UB_12      0.0584501000
_diffrn_orient_matrix_UB_13      0.0733752000
_diffrn_orient_matrix_UB_21      -0.0729084000
_diffrn_orient_matrix_UB_22      -0.1518579000
_diffrn_orient_matrix_UB_23      0.0181105000
_diffrn_orient_matrix_UB_31      0.1440595000
_diffrn_orient_matrix_UB_32      0.0131255000
_diffrn_orient_matrix_UB_33      0.0768470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3244
_reflns_number_total             4008
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.031
_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)+(0.0438P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0916
_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:
 C14(H14), C26(H26), C25(H25), C15(H15), C7(H7), C18(H18), C1(H1), C2(H2),
 C17(H17), C6(H6), C23(H23), C22(H22)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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
S1 S -0.51366(5) 0.07936(5) 0.28047(3) 0.03267(14) Uani 1 1 d . . . . .
F2 F 1.36518(12) 0.59678(12) 0.88825(7) 0.0353(3) Uani 1 1 d . . . . .
F1 F 1.24209(13) 0.53328(13) 1.01499(7) 0.0382(3) Uani 1 1 d . . . . .
F7 F -0.68976(14) 0.03442(13) 0.22145(8) 0.0453(3) Uani 1 1 d . . . . .
F4 F -0.51193(15) -0.08255(12) 0.27155(9) 0.0483(3) Uani 1 1 d . . . . .
F3 F -0.60616(13) 0.06512(15) 0.37123(8) 0.0493(3) Uani 1 1 d . . . . .
F5 F -0.43652(16) 0.08766(17) 0.18510(8) 0.0589(4) Uani 1 1 d . . . . .
F6 F -0.53013(16) 0.23731(13) 0.28493(11) 0.0589(4) Uani 1 1 d . . . . .
N2 N 1.13368(17) 0.39567(16) 0.86357(10) 0.0280(3) Uani 1 1 d . . . . .
N1 N 1.09572(17) 0.64090(16) 0.90387(9) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.9521(2) 0.6051(2) 0.84086(11) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.9001(2) 0.47013(19) 0.78939(11) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.7423(2) 0.43380(19) 0.72610(12) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.5971(2) 0.4542(2) 0.76103(12) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.6004 0.4940 0.8230 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9918(2) 0.3676(2) 0.79925(12) 0.0279(4) Uani 1 1 d . . . . .
C24 C -0.3134(2) 0.1324(2) 0.34830(12) 0.0297(4) Uani 1 1 d . . . . .
C16 C 0.4404(2) 0.3576(2) 0.61101(12) 0.0302(4) Uani 1 1 d . . . . .
C3 C 1.1170(2) 0.7777(2) 0.94154(12) 0.0310(4) Uani 1 1 d . . . . .
C26 C -0.1285(2) 0.1112(2) 0.47760(13) 0.0322(4) Uani 1 1 d . . . . .
H26 H -0.1060 0.0677 0.5292 0.039 Uiso 1 1 calc R . . . .
C21 C -0.0094(2) 0.2217(2) 0.45550(12) 0.0326(4) Uani 1 1 d . . . . .
C25 C -0.2801(2) 0.0651(2) 0.42381(12) 0.0304(4) Uani 1 1 d . . . . .
H25 H -0.3585 -0.0102 0.4382 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4485(2) 0.4159(2) 0.70442(12) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.3523 0.4290 0.7290 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2828(2) 0.3120(2) 0.55430(13) 0.0336(4) Uani 1 1 d . . . . .
C7 C 0.9631(2) 0.2249(2) 0.75850(13) 0.0341(4) Uani 1 1 d . . . . .
H7 H 0.8764 0.1773 0.7136 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7352(2) 0.3780(2) 0.63200(12) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.8315 0.3650 0.6076 0.038 Uiso 1 1 calc R . . . .
C5 C 1.1895(2) 0.2754(2) 0.86261(13) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.8859(2) 0.7259(2) 0.84098(13) 0.0323(4) Uani 1 1 d . . . . .
H1 H 0.7904 0.7324 0.8054 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9881(2) 0.8329(2) 0.90326(13) 0.0357(4) Uani 1 1 d . . . . .
H2 H 0.9744 0.9249 0.9174 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5869(2) 0.3417(2) 0.57478(13) 0.0342(4) Uani 1 1 d . . . . .
H17 H 0.5845 0.3067 0.5119 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1494(2) 0.2699(2) 0.51029(13) 0.0348(4) Uani 1 1 d . . . . .
C6 C 1.0859(2) 0.1685(2) 0.79695(15) 0.0382(4) Uani 1 1 d . . . . .
H6 H 1.0983 0.0762 0.7822 0.046 Uiso 1 1 calc R . . . .
C23 C -0.1977(3) 0.2420(2) 0.32495(14) 0.0431(5) Uani 1 1 d . . . . .
H23 H -0.2214 0.2859 0.2737 0.052 Uiso 1 1 calc R . . . .
C22 C -0.0460(3) 0.2861(3) 0.37828(14) 0.0451(5) Uani 1 1 d . . . . .
H22 H 0.0329 0.3597 0.3625 0.054 Uiso 1 1 calc R . . . .
C11 C 1.2590(2) 0.8513(2) 1.01231(14) 0.0393(5) Uani 1 1 d . . . . .
H11A H 1.2455 0.8144 1.0703 0.059 Uiso 1 1 calc GR . . . .
H11B H 1.2627 0.9510 1.0219 0.059 Uiso 1 1 calc GR . . . .
H11C H 1.3601 0.8359 0.9903 0.059 Uiso 1 1 calc GR . . . .
C12 C 1.3368(2) 0.2647(2) 0.92470(16) 0.0415(5) Uani 1 1 d . . . . .
H12A H 1.4283 0.3410 0.9193 0.062 Uiso 1 1 calc GR . . . .
H12B H 1.3652 0.1758 0.9064 0.062 Uiso 1 1 calc GR . . . .
H12C H 1.3119 0.2706 0.9884 0.062 Uiso 1 1 calc GR . . . .
B4 B 1.2158(2) 0.5429(2) 0.92091(13) 0.0278(4) Uani 1 1 d . . . . .


_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
S1 F7 1.5809(11) . ?
S1 F4 1.5734(13) . ?
S1 F3 1.5852(13) . ?
S1 F5 1.5762(13) . ?
S1 F6 1.5712(14) . ?
S1 C24 1.8023(17) . ?
F2 B4 1.389(2) . ?
F1 B4 1.381(2) . ?
N2 C10 1.399(2) . ?
N2 C5 1.352(2) . ?
N2 B4 1.554(3) . ?
N1 C9 1.396(2) . ?
N1 C3 1.348(2) . ?
N1 B4 1.550(3) . ?
C9 C8 1.393(3) . ?
C9 C1 1.405(3) . ?
C8 C13 1.488(2) . ?
C8 C10 1.397(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.397(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C10 C7 1.407(3) . ?
C24 C25 1.383(3) . ?
C24 C23 1.375(3) . ?
C16 C15 1.393(3) . ?
C16 C19 1.441(3) . ?
C16 C17 1.399(3) . ?
C3 C2 1.405(3) . ?
C3 C11 1.490(3) . ?
C26 H26 0.9300 . ?
C26 C21 1.390(3) . ?
C26 C25 1.382(3) . ?
C21 C20 1.439(3) . ?
C21 C22 1.392(3) . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C19 C20 1.196(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(3) . ?
C5 C6 1.405(3) . ?
C5 C12 1.490(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(3) . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
F7 S1 F3 87.43(7) . . ?
F7 S1 C24 179.35(9) . . ?
F4 S1 F7 87.69(6) . . ?
F4 S1 F3 89.48(8) . . ?
F4 S1 F5 89.59(8) . . ?
F4 S1 C24 92.90(8) . . ?
F3 S1 C24 92.32(7) . . ?
F5 S1 F7 87.69(7) . . ?
F5 S1 F3 175.06(7) . . ?
F5 S1 C24 92.57(7) . . ?
F6 S1 F7 87.60(7) . . ?
F6 S1 F4 175.28(7) . . ?
F6 S1 F3 90.07(8) . . ?
F6 S1 F5 90.45(9) . . ?
F6 S1 C24 91.81(8) . . ?
C10 N2 B4 124.98(15) . . ?
C5 N2 C10 108.01(15) . . ?
C5 N2 B4 126.92(15) . . ?
C9 N1 B4 125.40(15) . . ?
C3 N1 C9 108.01(15) . . ?
C3 N1 B4 126.43(14) . . ?
N1 C9 C1 107.71(15) . . ?
C8 C9 N1 121.08(16) . . ?
C8 C9 C1 131.19(16) . . ?
C9 C8 C13 119.53(16) . . ?
C9 C8 C10 120.52(15) . . ?
C10 C8 C13 119.91(16) . . ?
C14 C13 C8 119.69(15) . . ?
C14 C13 C18 118.70(16) . . ?
C18 C13 C8 121.61(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.54(16) . . ?
C15 C14 H14 119.7 . . ?
N2 C10 C7 107.53(16) . . ?
C8 C10 N2 121.01(16) . . ?
C8 C10 C7 131.30(16) . . ?
C25 C24 S1 119.75(14) . . ?
C23 C24 S1 119.00(14) . . ?
C23 C24 C25 121.23(17) . . ?
C15 C16 C19 120.00(17) . . ?
C15 C16 C17 118.70(16) . . ?
C17 C16 C19 121.29(16) . . ?
N1 C3 C2 109.27(16) . . ?
N1 C3 C11 122.48(17) . . ?
C2 C3 C11 128.26(18) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C21 120.87(17) . . ?
C26 C21 C20 121.47(17) . . ?
C26 C21 C22 118.69(17) . . ?
C22 C21 C20 119.83(18) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.02(17) . . ?
C26 C25 H25 120.5 . . ?
C14 C15 C16 120.90(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C20 C19 C16 176.8(2) . . ?
C10 C7 H7 126.1 . . ?
C6 C7 C10 107.72(17) . . ?
C6 C7 H7 126.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.83(17) . . ?
C17 C18 H18 119.6 . . ?
N2 C5 C6 109.10(16) . . ?
N2 C5 C12 122.93(17) . . ?
C6 C5 C12 127.96(19) . . ?
C9 C1 H1 126.2 . . ?
C2 C1 C9 107.58(16) . . ?
C2 C1 H1 126.2 . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.43(18) . . ?
C1 C2 H2 126.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.26(16) . . ?
C18 C17 H17 119.9 . . ?
C19 C20 C21 178.4(2) . . ?
C7 C6 C5 107.64(18) . . ?
C7 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.32(18) . . ?
C22 C23 H23 120.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.85(19) . . ?
C23 C22 H22 119.6 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F2 B4 N2 109.63(14) . . ?
F2 B4 N1 109.20(15) . . ?
F1 B4 F2 109.77(15) . . ?
F1 B4 N2 111.04(16) . . ?
F1 B4 N1 110.67(15) . . ?
N1 B4 N2 106.47(14) . . ?

_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 1.122
_oxdiff_exptl_absorpt_empirical_full_min 0.925
