# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-4
_database_code_depnum_ccdc_archive 'CCDC 2221167'
loop_
_audit_author_name
_audit_author_address
'Elsa Van Elslande'
;CNRS
France
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
elsa.van-elslande@cnrs.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 F N3 O2'
_chemical_formula_sum            'C22 H16 F N3 O2'
_chemical_formula_weight         373.38
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT026_compound-4          
; 
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        31% Check 
RESPONSE: This low value comes from the overall poor diffraction quality
of the crystal
;
_vrf_PLAT084_compound-4          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Please see our response to _vrf_PLAT026_compound-4
;
_vrf_PLAT230_compound-4          
; PROBLEM: Hirshfeld Test Diff for    N20      --C19      .        8.0 s.u.  
RESPONSE: Please see our response to _vrf_PLAT026_compound-4
;
# end Validation Reply Form

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'
O O 0.0492 0.0322 '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                   4.8187(4)
_cell_length_b                   15.7239(18)
_cell_length_c                   22.4752(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.507(5)
_cell_angle_gamma                90
_cell_volume                     1702.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    273
_cell_measurement_theta_max      62.30
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Reqab (Higashi-Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             776
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method 'heptane/ethyl acetate'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11107
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.085
_diffrn_reflns_theta_max         65.085
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      273.0
_diffrn_detector                 'Rapid 2'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            
'RAPID II large area curved imaging plate detector '
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       
'four-circle partial χ goniometer diffractometer'
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Confocal Osmic mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku micromax 007 1.2kW'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                895
_reflns_number_total             2878
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0934
_refine_ls_restrained_S_all      0.933
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2397
_refine_ls_wR_factor_ref         0.3593
_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 Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C18(H18), C16(H16), C11(H11), C17(H17), C12(H12)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O23 O 0.8262(8) 0.5682(3) 0.77144(18) 0.0875(15) Uani 1 1 d . . . . .
F28 F 0.1332(8) 0.8092(3) 0.55554(17) 0.1084(14) Uani 1 1 d . . . . .
O22 O 0.8296(9) 0.2918(3) 0.8294(2) 0.0944(16) Uani 1 1 d . . . . .
N20 N 0.8154(9) 0.4307(4) 0.8030(2) 0.0680(15) Uani 1 1 d . . . . .
N7 N -0.1302(10) 0.4231(3) 0.5966(2) 0.0777(16) Uani 1 1 d . . . . .
N8 N -0.2331(10) 0.4821(4) 0.5616(2) 0.0806(16) Uani 1 1 d . . . . .
C6 C 0.5079(10) 0.4769(4) 0.7203(2) 0.0599(16) Uani 1 1 d . . . . .
C1 C 0.4017(11) 0.3937(4) 0.7152(3) 0.0620(15) Uani 1 1 d . . . . .
C4 C 0.1956(11) 0.5263(4) 0.6404(2) 0.0642(17) Uani 1 1 d . . . . .
C2 C 0.1882(11) 0.3778(4) 0.6722(2) 0.0626(16) Uani 1 1 d . . . . .
C19 C 0.7280(11) 0.4975(5) 0.7665(3) 0.0691(19) Uani 1 1 d . . . . .
C15 C 0.5065(11) 0.3284(4) 0.7519(3) 0.0658(17) Uani 1 1 d . . . . .
C5 C 0.4125(11) 0.5405(4) 0.6843(3) 0.0652(16) Uani 1 1 d . . . . .
H5 H 0.489617 0.594504 0.688121 0.078 Uiso 1 1 calc R U . . .
C3 C 0.0846(11) 0.4447(4) 0.6356(3) 0.0654(17) Uani 1 1 d . . . . .
C10 C 0.0829(12) 0.5901(4) 0.6014(3) 0.0660(17) Uani 1 1 d . . . . .
C21 C 0.7264(11) 0.3460(5) 0.7977(3) 0.0719(18) Uani 1 1 d . . . . .
C14 C 0.1741(11) 0.6752(4) 0.5986(3) 0.0725(18) Uani 1 1 d . . . . .
H14 H 0.318443 0.694531 0.623347 0.087 Uiso 1 1 calc R U . . .
C18 C 0.0895(12) 0.2928(5) 0.6686(3) 0.0774(19) Uani 1 1 d . . . . .
H18 H -0.050635 0.279592 0.640928 0.093 Uiso 1 1 calc R U . . .
C9 C -0.1339(13) 0.5649(5) 0.5618(3) 0.0733(18) Uani 1 1 d . . . . .
C16 C 0.4045(13) 0.2480(4) 0.7464(3) 0.0809(19) Uani 1 1 d . . . . .
H16 H 0.475318 0.204799 0.770605 0.097 Uiso 1 1 calc R U . . .
C24 C 1.0285(13) 0.4493(4) 0.8497(3) 0.084(2) Uani 1 1 d . . . . .
H24A H 1.126126 0.500861 0.839049 0.100 Uiso 1 1 calc R U . . .
H24B H 1.162447 0.403285 0.850978 0.100 Uiso 1 1 calc R U . . .
C11 C -0.2561(12) 0.6222(5) 0.5216(3) 0.085(2) Uani 1 1 d . . . . .
H11 H -0.398866 0.604269 0.495912 0.102 Uiso 1 1 calc R U . . .
C13 C 0.0468(14) 0.7275(5) 0.5593(3) 0.082(2) Uani 1 1 d . . . . .
C17 C 0.1943(14) 0.2302(5) 0.7045(3) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.124900 0.175158 0.701079 0.102 Uiso 1 1 calc R U . . .
C12 C -0.1671(14) 0.7039(5) 0.5199(3) 0.088(2) Uani 1 1 d . . . . .
H12 H -0.246208 0.742834 0.493317 0.106 Uiso 1 1 calc R U . . .
C25 C 0.9113(14) 0.4604(5) 0.9108(3) 0.093(2) Uani 1 1 d . . . . .
H25A H 1.064644 0.461543 0.939621 0.112 Uiso 1 1 calc R U . . .
H25B H 0.799265 0.410899 0.919454 0.112 Uiso 1 1 calc R U . . .
C26 C 0.7349(14) 0.5396(5) 0.9198(3) 0.096(2) Uani 1 1 d . . . . .
H26A H 0.593265 0.542273 0.888383 0.115 Uiso 1 1 calc R U . . .
H26B H 0.641559 0.534627 0.957363 0.115 Uiso 1 1 calc R U . . .
C27 C 0.8994(16) 0.6218(5) 0.9199(3) 0.111(3) Uani 1 1 d . . . . .
H27A H 0.959881 0.633449 0.880370 0.166 Uiso 1 1 calc R U . . .
H27B H 1.058098 0.616354 0.946339 0.166 Uiso 1 1 calc R U . . .
H27C H 0.784294 0.667559 0.933041 0.166 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
O23 C19 1.212(7) . ?
F28 C13 1.355(7) . ?
O22 C21 1.209(7) . ?
N20 C19 1.392(7) . ?
N20 C21 1.403(7) . ?
N20 C24 1.478(7) . ?
N7 N8 1.305(6) . ?
N7 C3 1.381(7) . ?
N8 C9 1.387(7) . ?
C6 C1 1.409(7) . ?
C6 C19 1.500(7) . ?
C6 C5 1.359(7) . ?
C1 C2 1.415(7) . ?
C1 C15 1.402(7) . ?
C4 C5 1.435(7) . ?
C4 C3 1.393(7) . ?
C4 C10 1.430(7) . ?
C2 C3 1.419(7) . ?
C2 C18 1.419(8) . ?
C15 C21 1.485(8) . ?
C15 C16 1.361(7) . ?
C5 H5 0.9300 . ?
C10 C14 1.410(7) . ?
C10 C9 1.412(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.344(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.362(8) . ?
C9 C11 1.395(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.509(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(8) . ?
C13 C12 1.392(8) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.525(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.515(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C19 N20 C21 125.5(6) . . ?
C19 N20 C24 117.6(5) . . ?
C21 N20 C24 116.9(5) . . ?
N8 N7 C3 118.3(6) . . ?
N7 N8 C9 122.7(5) . . ?
C1 C6 C19 120.3(6) . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 C19 118.3(6) . . ?
C6 C1 C2 118.4(6) . . ?
C15 C1 C6 120.6(5) . . ?
C15 C1 C2 121.1(6) . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C10 117.4(5) . . ?
C10 C4 C5 124.7(6) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 C18 116.2(6) . . ?
C3 C2 C18 123.5(6) . . ?
O23 C19 N20 121.7(5) . . ?
O23 C19 C6 122.0(6) . . ?
N20 C19 C6 116.3(6) . . ?
C1 C15 C21 120.7(6) . . ?
C16 C15 C1 120.2(6) . . ?
C16 C15 C21 119.1(6) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N7 C3 C4 123.7(6) . . ?
N7 C3 C2 115.7(6) . . ?
C4 C3 C2 120.6(5) . . ?
C14 C10 C4 125.4(6) . . ?
C14 C10 C9 117.6(6) . . ?
C9 C10 C4 116.9(6) . . ?
O22 C21 N20 120.0(6) . . ?
O22 C21 C15 123.5(7) . . ?
N20 C21 C15 116.5(6) . . ?
C10 C14 H14 120.9 . . ?
C13 C14 C10 118.2(6) . . ?
C13 C14 H14 120.9 . . ?
C2 C18 H18 119.1 . . ?
C17 C18 C2 121.9(6) . . ?
C17 C18 H18 119.1 . . ?
N8 C9 C10 120.9(6) . . ?
N8 C9 C11 117.7(7) . . ?
C11 C9 C10 121.4(7) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
N20 C24 H24A 108.9 . . ?
N20 C24 H24B 108.9 . . ?
N20 C24 C25 113.6(5) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C9 C11 H11 119.9 . . ?
C12 C11 C9 120.1(7) . . ?
C12 C11 H11 119.9 . . ?
F28 C13 C12 115.9(7) . . ?
C14 C13 F28 119.1(6) . . ?
C14 C13 C12 125.0(7) . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C11 C12 C13 117.7(7) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C24 C25 C26 116.0(6) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(6) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 O22 0.93 2.50 3.391(8) 160.5 2_656 yes
C11 H11 N8 0.93 2.56 3.465(9) 165.1 3_466 yes

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
F28 C13 C12 C11 178.9(5) . . . . ?
N20 C24 C25 C26 -68.8(7) . . . . ?
N7 N8 C9 C10 -1.4(9) . . . . ?
N7 N8 C9 C11 178.7(5) . . . . ?
N8 N7 C3 C4 0.9(9) . . . . ?
N8 N7 C3 C2 -179.8(5) . . . . ?
N8 C9 C11 C12 180.0(6) . . . . ?
C6 C1 C2 C3 -0.3(8) . . . . ?
C6 C1 C2 C18 179.6(5) . . . . ?
C6 C1 C15 C21 1.5(8) . . . . ?
C6 C1 C15 C16 -179.4(5) . . . . ?
C1 C6 C19 O23 179.0(5) . . . . ?
C1 C6 C19 N20 -0.3(7) . . . . ?
C1 C6 C5 C4 1.4(8) . . . . ?
C1 C2 C3 N7 -177.8(5) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C1 C2 C18 C17 0.1(9) . . . . ?
C1 C15 C21 O22 -177.9(6) . . . . ?
C1 C15 C21 N20 1.6(8) . . . . ?
C1 C15 C16 C17 -0.4(9) . . . . ?
C4 C10 C14 C13 179.8(5) . . . . ?
C4 C10 C9 N8 0.7(8) . . . . ?
C4 C10 C9 C11 -179.4(5) . . . . ?
C2 C1 C15 C21 -178.7(5) . . . . ?
C2 C1 C15 C16 0.4(9) . . . . ?
C2 C18 C17 C16 -0.1(10) . . . . ?
C19 N20 C21 O22 175.1(5) . . . . ?
C19 N20 C21 C15 -4.4(8) . . . . ?
C19 N20 C24 C25 100.6(6) . . . . ?
C19 C6 C1 C2 178.0(5) . . . . ?
C19 C6 C1 C15 -2.2(8) . . . . ?
C19 C6 C5 C4 -177.8(5) . . . . ?
C15 C1 C2 C3 179.9(5) . . . . ?
C15 C1 C2 C18 -0.2(8) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
C5 C6 C1 C2 -1.2(8) . . . . ?
C5 C6 C1 C15 178.6(5) . . . . ?
C5 C6 C19 O23 -1.8(9) . . . . ?
C5 C6 C19 N20 178.9(5) . . . . ?
C5 C4 C3 N7 178.0(5) . . . . ?
C5 C4 C3 C2 -1.3(8) . . . . ?
C5 C4 C10 C14 2.5(9) . . . . ?
C5 C4 C10 C9 -178.8(5) . . . . ?
C3 N7 N8 C9 0.6(9) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C3 C4 C10 C14 -178.0(5) . . . . ?
C3 C4 C10 C9 0.7(8) . . . . ?
C3 C2 C18 C17 179.9(6) . . . . ?
C10 C4 C5 C6 179.4(5) . . . . ?
C10 C4 C3 N7 -1.6(9) . . . . ?
C10 C4 C3 C2 179.2(5) . . . . ?
C10 C14 C13 F28 -179.4(5) . . . . ?
C10 C14 C13 C12 -1.2(10) . . . . ?
C10 C9 C11 C12 0.1(10) . . . . ?
C21 N20 C19 O23 -175.6(5) . . . . ?
C21 N20 C19 C6 3.8(8) . . . . ?
C21 N20 C24 C25 -81.9(7) . . . . ?
C21 C15 C16 C17 178.7(6) . . . . ?
C14 C10 C9 N8 179.5(5) . . . . ?
C14 C10 C9 C11 -0.6(9) . . . . ?
C14 C13 C12 C11 0.7(10) . . . . ?
C18 C2 C3 N7 2.3(8) . . . . ?
C18 C2 C3 C4 -178.4(5) . . . . ?
C9 C10 C14 C13 1.1(8) . . . . ?
C9 C11 C12 C13 -0.1(10) . . . . ?
C16 C15 C21 O22 3.0(9) . . . . ?
C16 C15 C21 N20 -177.5(5) . . . . ?
C24 N20 C19 O23 1.7(8) . . . . ?
C24 N20 C19 C6 -178.9(5) . . . . ?
C24 N20 C21 O22 -2.2(8) . . . . ?
C24 N20 C21 C15 178.3(5) . . . . ?
C24 C25 C26 C27 -69.7(7) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'


