# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_3o
_database_code_depnum_ccdc_archive 'CCDC 2427199'
loop_
_audit_author_name
_audit_author_address
'Xinying Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 F3 N2'
_chemical_formula_sum            'C15 H11 F3 N2'
_chemical_formula_weight         276.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 F1'
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           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                   11.7069(5)
_cell_length_b                   7.8689(3)
_cell_length_c                   14.4296(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.523(4)
_cell_angle_gamma                90
_cell_volume                     1280.77(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4060
_cell_measurement_theta_min      6.8470
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
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    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5302
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.111
_diffrn_reflns_theta_min         4.336
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00   0.00   1.00    1.00    --  -35.37 -16.00 -66.00   86
  2  ω    -11.00  15.00   1.00    1.00    --  -35.37  16.00 102.00   26
  3  ω     29.00  54.00   1.00    1.00    --   35.37  16.00 102.00   25
  4  ω     56.00  96.00   1.00    1.24    --  106.81 -16.00 -66.00   40
  5  ω    102.00 174.00   1.00    1.24    --  106.81  16.00 102.00   72
  6  ω    -52.00 -25.00   1.00    1.00    --  -35.37 -57.00 120.00   27
  7  ω   -102.00 -59.00   1.00    1.00    --  -35.37 -57.00 120.00   43
  8  ω     67.00  94.00   1.00    1.00    --   35.37-178.00-120.00   27
  9  ω     59.00 108.00   1.00    1.00    --   35.37-178.00 -90.00   49
 10  ω     29.00 102.00   1.00    1.00    --   35.37  57.00 -90.00   73
 11  ω     66.00 108.00   1.00    1.00    --   35.37-178.00 150.00   42
 12  ω    104.00 174.00   1.00    1.24    --  106.81  77.00 150.00   70
 13  ω     96.00 124.00   1.00    1.24    --  106.81 -45.00 150.00   28
 14  ω    114.00 174.00   1.00    1.24    --  106.81  77.00 120.00   60
 15  ω     37.00 102.00   1.00    1.24    --  106.81 -30.00  60.00   65
 16  ω     43.00  71.00   1.00    1.24    --  106.81 -45.00 150.00   28
 17  ω    113.00 174.00   1.00    1.24    --  106.81  77.00-150.00   61
 18  ω     71.00 102.00   1.00    1.24    --  106.81-111.00-180.00   31
 19  ω     40.00 107.00   1.00    1.24    --  106.81 -95.00  60.00   67
 20  ω     44.00 107.00   1.00    1.24    --  106.81 -95.00 -60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0863328000
_diffrn_orient_matrix_UB_12      -0.0395777000
_diffrn_orient_matrix_UB_13      -0.0612179000
_diffrn_orient_matrix_UB_21      -0.1050787000
_diffrn_orient_matrix_UB_22      -0.0104955000
_diffrn_orient_matrix_UB_23      -0.0907341000
_diffrn_orient_matrix_UB_31      0.0121622000
_diffrn_orient_matrix_UB_32      0.1913398000
_diffrn_orient_matrix_UB_33      -0.0175938000
_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                2096
_reflns_number_total             2430
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.108
_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)+(0.0850P)²+0.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1636
_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:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F1 F 0.21549(11) 0.74007(19) 0.53341(10) 0.0691(4) Uani 1 1 d . . . . .
F2 F 0.35886(12) 0.7403(2) 0.46621(10) 0.0737(4) Uani 1 1 d . . . . .
F3 F 0.25027(12) 0.5205(2) 0.45719(9) 0.0701(4) Uani 1 1 d . . . . .
N1 N 0.35683(13) 0.5192(2) 0.68569(11) 0.0453(4) Uani 1 1 d . . . . .
N2 N 0.16495(14) 0.4172(2) 0.62140(12) 0.0535(4) Uani 1 1 d . . . . .
C1 C 0.30247(18) 0.6447(3) 0.51683(15) 0.0543(5) Uani 1 1 d . . . . .
C2 C 0.38825(16) 0.5845(3) 0.60629(13) 0.0466(5) Uani 1 1 d . . . . .
C3 C 0.50771(17) 0.5893(3) 0.62396(15) 0.0527(5) Uani 1 1 d . . . . .
H3 H 0.550027 0.629048 0.582252 0.063 Uiso 1 1 calc R U . . .
C4 C 0.55668(16) 0.5229(3) 0.71741(15) 0.0501(5) Uani 1 1 d . . . . .
C5 C 0.67303(19) 0.4918(4) 0.77215(19) 0.0671(6) Uani 1 1 d . . . . .
H5 H 0.737167 0.521274 0.748899 0.081 Uiso 1 1 calc R U . . .
C6 C 0.6904(2) 0.4173(4) 0.86041(19) 0.0744(7) Uani 1 1 d . . . . .
H6 H 0.767198 0.395931 0.897361 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5947(2) 0.3728(4) 0.89605(18) 0.0693(7) Uani 1 1 d . . . . .
H7 H 0.609390 0.320902 0.955986 0.083 Uiso 1 1 calc R U . . .
C8 C 0.47944(19) 0.4036(3) 0.84497(16) 0.0580(5) Uani 1 1 d . . . . .
H8 H 0.416100 0.374982 0.869419 0.070 Uiso 1 1 calc R U . . .
C9 C 0.46167(16) 0.4796(3) 0.75485(14) 0.0461(4) Uani 1 1 d . . . . .
C10 C 0.24004(15) 0.4930(2) 0.69513(13) 0.0435(4) Uani 1 1 d . . . . .
C11 C 0.21120(17) 0.5472(3) 0.77734(15) 0.0492(5) Uani 1 1 d . . . . .
H11 H 0.267414 0.600257 0.826758 0.059 Uiso 1 1 calc R U . . .
C12 C 0.09647(18) 0.5205(3) 0.78446(16) 0.0542(5) Uani 1 1 d . . . . .
C13 C 0.01781(18) 0.4410(3) 0.70832(18) 0.0618(6) Uani 1 1 d . . . . .
H13 H -0.059478 0.419172 0.710551 0.074 Uiso 1 1 calc R U . . .
C14 C 0.05465(18) 0.3944(3) 0.62924(18) 0.0634(6) Uani 1 1 d . . . . .
H14 H -0.000405 0.343795 0.578021 0.076 Uiso 1 1 calc R U . . .
C15 C 0.0593(2) 0.5827(4) 0.87085(19) 0.0777(8) Uani 1 1 d . . . . .
H15A H 0.034161 0.487921 0.902413 0.117 Uiso 1 1 calc R U . . .
H15B H -0.005042 0.661683 0.850483 0.117 Uiso 1 1 calc R U . . .
H15C H 0.125071 0.637985 0.914665 0.117 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
F1 C1 1.337(2) . ?
F2 C1 1.339(2) . ?
F3 C1 1.337(3) . ?
N1 C2 1.392(2) . ?
N1 C9 1.394(2) . ?
N1 C10 1.425(2) . ?
N2 C10 1.326(2) . ?
N2 C14 1.338(3) . ?
C1 C2 1.485(3) . ?
C2 C3 1.353(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.417(3) . ?
C4 C5 1.401(3) . ?
C4 C9 1.402(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(3) . ?
C12 C13 1.380(3) . ?
C12 C15 1.508(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C2 N1 C9 107.20(15) . . ?
C2 N1 C10 127.15(16) . . ?
C9 N1 C10 125.64(16) . . ?
C10 N2 C14 116.11(19) . . ?
F1 C1 F2 107.02(19) . . ?
F1 C1 F3 106.65(17) . . ?
F1 C1 C2 113.19(16) . . ?
F2 C1 C2 109.63(17) . . ?
F3 C1 F2 105.47(16) . . ?
F3 C1 C2 114.35(19) . . ?
N1 C2 C1 124.54(16) . . ?
C3 C2 N1 110.04(17) . . ?
C3 C2 C1 125.39(18) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.67(18) . . ?
C4 C3 H3 126.2 . . ?
C5 C4 C3 133.3(2) . . ?
C5 C4 C9 119.5(2) . . ?
C9 C4 C3 107.20(17) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.1(2) . . ?
C9 C8 H8 121.5 . . ?
N1 C9 C4 107.88(17) . . ?
N1 C9 C8 130.24(18) . . ?
C8 C9 C4 121.82(18) . . ?
N2 C10 N1 115.80(16) . . ?
N2 C10 C11 124.36(17) . . ?
C11 C10 N1 119.84(17) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(2) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C15 120.7(2) . . ?
C13 C12 C11 117.5(2) . . ?
C13 C12 C15 121.8(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.45(19) . . ?
C14 C13 H13 120.3 . . ?
N2 C14 C13 124.0(2) . . ?
N2 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
F1 C1 C2 N1 43.9(3) . . . . ?
F1 C1 C2 C3 -134.0(2) . . . . ?
F2 C1 C2 N1 163.33(18) . . . . ?
F2 C1 C2 C3 -14.6(3) . . . . ?
F3 C1 C2 N1 -78.5(2) . . . . ?
F3 C1 C2 C3 103.6(2) . . . . ?
N1 C2 C3 C4 0.8(2) . . . . ?
N1 C10 C11 C12 179.75(17) . . . . ?
N2 C10 C11 C12 0.4(3) . . . . ?
C1 C2 C3 C4 179.0(2) . . . . ?
C2 N1 C9 C4 0.6(2) . . . . ?
C2 N1 C9 C8 -176.5(2) . . . . ?
C2 N1 C10 N2 46.6(3) . . . . ?
C2 N1 C10 C11 -132.8(2) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C2 C3 C4 C9 -0.4(2) . . . . ?
C3 C4 C5 C6 -176.8(3) . . . . ?
C3 C4 C9 N1 -0.1(2) . . . . ?
C3 C4 C9 C8 177.3(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C4 C9 N1 -178.5(2) . . . . ?
C5 C4 C9 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 N1 176.9(2) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C9 N1 C2 C1 -179.15(19) . . . . ?
C9 N1 C2 C3 -0.9(2) . . . . ?
C9 N1 C10 N2 -131.8(2) . . . . ?
C9 N1 C10 C11 48.8(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C10 N1 C2 C1 2.2(3) . . . . ?
C10 N1 C2 C3 -179.58(19) . . . . ?
C10 N1 C9 C4 179.32(18) . . . . ?
C10 N1 C9 C8 2.1(3) . . . . ?
C10 N2 C14 C13 -1.4(4) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C11 C12 C15 -177.8(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 N2 1.8(4) . . . . ?
C14 N2 C10 N1 -179.11(19) . . . . ?
C14 N2 C10 C11 0.3(3) . . . . ?
C15 C12 C13 C14 176.8(2) . . . . ?

_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 4.228
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2427210'
loop_
_audit_author_name
_audit_author_address
'Xinying Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 F3 N3 O'
_chemical_formula_sum            'C20 H14 F3 N3 O'
_chemical_formula_weight         369.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 F1'
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      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                   17.0044(6)
_cell_length_b                   10.7501(3)
_cell_length_c                   18.9380(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3461.85(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1990
_cell_measurement_theta_min      4.8720
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9256
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.342
_diffrn_reflns_theta_min         4.670
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  44.00   1.00    7.27    --   35.62 -72.00  78.00   26
  2  ω     18.00  51.00   1.00    7.27    --   35.62 -51.00-131.00   33
  3  ω    -27.00  -1.00   1.00    7.27    --   35.62 -51.00-131.00   26
  4  ω     47.00 131.00   1.00   29.06    --  106.81 -72.00  78.00   84
  5  ω     74.00  99.00   1.00   29.06    --  106.81-112.00  -0.00   25
  6  ω     91.00 161.00   1.00   29.06    --  106.81  51.00  14.00   70
  7  ω    -97.00 -41.00   1.00    7.27    --  -35.62-178.00  60.00   56
  8  ω    -98.00 -31.00   1.00    7.27    --  -35.62 -57.00  30.00   67
  9  ω     59.00 108.00   1.00    7.27    --   35.62-178.00  90.00   49
 10  ω     89.00 173.00   1.00   29.06    --  106.81  61.00 120.00   84
 11  ω     42.00 105.00   1.00   29.06    --  106.81-111.00-120.00   63
 12  ω     54.00  85.00   1.00   29.06    --  106.81-111.00 -90.00   31
 13  ω     77.00 102.00   1.00   29.06    --  106.81 -51.00-131.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0626132000
_diffrn_orient_matrix_UB_12      0.0464465000
_diffrn_orient_matrix_UB_13      -0.0525856000
_diffrn_orient_matrix_UB_21      0.0632687000
_diffrn_orient_matrix_UB_22      -0.0761879000
_diffrn_orient_matrix_UB_23      0.0389804000
_diffrn_orient_matrix_UB_31      -0.0170679000
_diffrn_orient_matrix_UB_32      -0.1121346000
_diffrn_orient_matrix_UB_33      -0.0482455000
_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                2637
_reflns_number_total             3261
_reflns_odcompleteness_completeness 98.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.050
_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)+(0.1243P)²+0.9858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F1 F 0.33539(13) 0.49760(15) 0.47215(9) 0.0851(6) Uani 1 1 d . . . . .
F2 F 0.26689(12) 0.3343(2) 0.46348(10) 0.0916(7) Uani 1 1 d . . . . .
F3 F 0.38995(12) 0.32498(19) 0.44683(8) 0.0840(6) Uani 1 1 d . . . . .
O1 O 0.29527(12) 0.13579(17) 0.55948(11) 0.0655(5) Uani 1 1 d . . . . .
N1 N 0.42876(10) 0.38496(16) 0.58549(9) 0.0431(4) Uani 1 1 d . . . . .
N2 N 0.49134(13) 0.4881(2) 0.67811(12) 0.0609(6) Uani 1 1 d . . . . .
N3 N 0.28460(11) 0.39917(17) 0.60448(10) 0.0461(4) Uani 1 1 d . . . . .
H3 H 0.248015 0.437821 0.582083 0.055 Uiso 1 1 calc R U . . .
C1 C 0.33467(16) 0.3773(2) 0.48660(13) 0.0555(6) Uani 1 1 d . . . . .
C2 C 0.34757(13) 0.34750(18) 0.56506(11) 0.0417(5) Uani 1 1 d . . . . .
C3 C 0.35194(15) 0.2014(2) 0.56858(11) 0.0465(5) Uani 1 1 d . . . . .
C4 C 0.43308(15) 0.1701(2) 0.58082(12) 0.0487(5) Uani 1 1 d . . . . .
C5 C 0.4684(2) 0.0525(3) 0.58326(15) 0.0669(7) Uani 1 1 d . . . . .
H5 H 0.439048 -0.019096 0.575076 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5469(2) 0.0452(3) 0.59795(19) 0.0847(10) Uani 1 1 d . . . . .
H6 H 0.571721 -0.031797 0.600415 0.102 Uiso 1 1 calc R U . . .
C7 C 0.58964(19) 0.1540(3) 0.60921(19) 0.0795(9) Uani 1 1 d . . . . .
H7 H 0.643000 0.147517 0.619326 0.095 Uiso 1 1 calc R U . . .
C8 C 0.55639(15) 0.2711(3) 0.60605(15) 0.0629(7) Uani 1 1 d . . . . .
H8 H 0.586513 0.342300 0.612914 0.076 Uiso 1 1 calc R U . . .
C9 C 0.47553(14) 0.2787(2) 0.59212(11) 0.0462(5) Uani 1 1 d . . . . .
C10 C 0.44304(13) 0.4969(2) 0.62345(12) 0.0466(5) Uani 1 1 d . . . . .
C11 C 0.40579(19) 0.6067(2) 0.60503(17) 0.0672(7) Uani 1 1 d . . . . .
H11 H 0.373564 0.611022 0.565426 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4179(2) 0.7099(3) 0.6473(2) 0.0820(10) Uani 1 1 d . . . . .
H12 H 0.391808 0.783995 0.637637 0.098 Uiso 1 1 calc R U . . .
C13 C 0.4687(2) 0.7027(3) 0.7035(2) 0.0820(9) Uani 1 1 d . . . . .
H13 H 0.478675 0.771317 0.731992 0.098 Uiso 1 1 calc R U . . .
C14 C 0.5037(2) 0.5917(3) 0.71580(17) 0.0771(9) Uani 1 1 d . . . . .
H14 H 0.539023 0.586975 0.753219 0.093 Uiso 1 1 calc R U . . .
C15 C 0.27909(12) 0.39026(19) 0.67835(11) 0.0434(5) Uani 1 1 d . . . . .
C16 C 0.2242(2) 0.4636(3) 0.71255(16) 0.0750(9) Uani 1 1 d . . . . .
H16 H 0.192381 0.516993 0.686492 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2161(2) 0.4583(4) 0.78494(18) 0.0914(12) Uani 1 1 d . . . . .
H17 H 0.179167 0.508753 0.807090 0.110 Uiso 1 1 calc R U . . .
C18 C 0.26146(19) 0.3801(3) 0.82473(14) 0.0667(7) Uani 1 1 d . . . . .
H18 H 0.255232 0.376025 0.873467 0.080 Uiso 1 1 calc R U . . .
C19 C 0.31584(18) 0.3084(3) 0.79145(14) 0.0631(7) Uani 1 1 d . . . . .
H19 H 0.347305 0.255074 0.817876 0.076 Uiso 1 1 calc R U . . .
C20 C 0.32521(16) 0.3132(2) 0.71903(13) 0.0565(6) Uani 1 1 d . . . . .
H20 H 0.363171 0.263859 0.697496 0.068 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
F1 C1 1.322(3) . ?
F2 C1 1.317(3) . ?
F3 C1 1.329(3) . ?
O1 C3 1.207(3) . ?
N1 C2 1.489(3) . ?
N1 C9 1.397(3) . ?
N1 C10 1.422(3) . ?
N2 C10 1.325(3) . ?
N2 C14 1.339(4) . ?
N3 H3 0.8600 . ?
N3 C2 1.419(3) . ?
N3 C15 1.405(3) . ?
C1 C2 1.536(3) . ?
C2 C3 1.574(3) . ?
C3 C4 1.439(4) . ?
C4 C5 1.400(3) . ?
C4 C9 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(4) . ?
C10 C11 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(4) . ?
C15 C20 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 H20 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
C9 N1 C2 109.27(17) . . ?
C9 N1 C10 123.27(19) . . ?
C10 N1 C2 121.22(18) . . ?
C10 N2 C14 117.0(3) . . ?
C2 N3 H3 118.4 . . ?
C15 N3 H3 118.4 . . ?
C15 N3 C2 123.20(18) . . ?
F1 C1 F3 106.8(2) . . ?
F1 C1 C2 113.8(2) . . ?
F2 C1 F1 106.4(2) . . ?
F2 C1 F3 106.4(2) . . ?
F2 C1 C2 111.9(2) . . ?
F3 C1 C2 111.0(2) . . ?
N1 C2 C1 109.11(17) . . ?
N1 C2 C3 102.42(17) . . ?
N3 C2 N1 117.20(17) . . ?
N3 C2 C1 108.65(18) . . ?
N3 C2 C3 113.83(17) . . ?
C1 C2 C3 104.82(17) . . ?
O1 C3 C2 122.7(2) . . ?
O1 C3 C4 130.7(2) . . ?
C4 C3 C2 106.60(18) . . ?
C5 C4 C3 128.9(2) . . ?
C9 C4 C3 109.03(19) . . ?
C9 C4 C5 122.1(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
N1 C9 C8 128.5(2) . . ?
C4 C9 N1 112.2(2) . . ?
C4 C9 C8 119.3(2) . . ?
N2 C10 N1 116.1(2) . . ?
N2 C10 C11 122.8(2) . . ?
C11 C10 N1 121.1(2) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 H13 121.3 . . ?
N2 C14 C13 124.9(3) . . ?
N2 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C16 C15 N3 118.2(2) . . ?
C20 C15 N3 124.1(2) . . ?
C20 C15 C16 117.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 120.9(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?

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
F1 C1 C2 N1 -66.0(3) . . . . ?
F1 C1 C2 N3 62.8(3) . . . . ?
F1 C1 C2 C3 -175.1(2) . . . . ?
F2 C1 C2 N1 173.3(2) . . . . ?
F2 C1 C2 N3 -57.8(3) . . . . ?
F2 C1 C2 C3 64.2(3) . . . . ?
F3 C1 C2 N1 54.5(3) . . . . ?
F3 C1 C2 N3 -176.6(2) . . . . ?
F3 C1 C2 C3 -54.6(3) . . . . ?
O1 C3 C4 C5 2.2(4) . . . . ?
O1 C3 C4 C9 -176.7(2) . . . . ?
N1 C2 C3 O1 175.4(2) . . . . ?
N1 C2 C3 C4 -7.1(2) . . . . ?
N1 C10 C11 C12 175.4(3) . . . . ?
N2 C10 C11 C12 -2.2(4) . . . . ?
N3 C2 C3 O1 47.9(3) . . . . ?
N3 C2 C3 C4 -134.57(19) . . . . ?
N3 C15 C16 C17 179.8(3) . . . . ?
N3 C15 C20 C19 -179.3(2) . . . . ?
C1 C2 C3 O1 -70.7(3) . . . . ?
C1 C2 C3 C4 106.8(2) . . . . ?
C2 N1 C9 C4 -2.4(2) . . . . ?
C2 N1 C9 C8 175.6(2) . . . . ?
C2 N1 C10 N2 133.7(2) . . . . ?
C2 N1 C10 C11 -44.1(3) . . . . ?
C2 N3 C15 C16 167.7(2) . . . . ?
C2 N3 C15 C20 -12.1(3) . . . . ?
C2 C3 C4 C5 -175.1(2) . . . . ?
C2 C3 C4 C9 6.0(2) . . . . ?
C3 C4 C5 C6 -178.0(3) . . . . ?
C3 C4 C9 N1 -2.5(3) . . . . ?
C3 C4 C9 C8 179.3(2) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C4 C9 N1 178.6(2) . . . . ?
C5 C4 C9 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 N1 -179.2(3) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C9 N1 C2 N3 131.06(19) . . . . ?
C9 N1 C2 C1 -105.0(2) . . . . ?
C9 N1 C2 C3 5.7(2) . . . . ?
C9 N1 C10 N2 -15.6(3) . . . . ?
C9 N1 C10 C11 166.7(2) . . . . ?
C9 C4 C5 C6 0.7(4) . . . . ?
C10 N1 C2 N3 -22.0(3) . . . . ?
C10 N1 C2 C1 102.0(2) . . . . ?
C10 N1 C2 C3 -147.34(18) . . . . ?
C10 N1 C9 C4 150.0(2) . . . . ?
C10 N1 C9 C8 -32.0(3) . . . . ?
C10 N2 C14 C13 2.3(5) . . . . ?
C10 C11 C12 C13 3.1(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C13 C14 N2 -1.4(6) . . . . ?
C14 N2 C10 N1 -178.1(2) . . . . ?
C14 N2 C10 C11 -0.4(4) . . . . ?
C15 N3 C2 N1 -54.8(3) . . . . ?
C15 N3 C2 C1 -179.03(19) . . . . ?
C15 N3 C2 C3 64.6(3) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C15 C20 C19 1.0(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C20 C15 C16 C17 -0.4(5) . . . . ?

_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 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.763
