# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_u0162
_database_code_depnum_ccdc_archive 'CCDC 2357897'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 F4 N O'
_chemical_formula_sum            'C22 H17 F4 N O'
_chemical_formula_weight         387.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 F2 H19 N O'
_chemical_oxdiff_usercomment     IQ-25-23
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.07317(10)
_cell_length_b                   6.24689(4)
_cell_length_c                   35.5828(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.2015(6)
_cell_angle_gamma                90
_cell_volume                     3504.72(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    166241
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      52.5340
_cell_measurement_theta_min      2.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            213234
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.156
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -40.00  94.00   0.50    8.00    --    5.00  38.00-150.00  268
  2  ω    -32.00  94.00   0.50    8.00    --    5.00  68.00  60.00  252
  3  ω    -30.00  94.00   0.50    8.00    --    5.00  57.00 -30.00  248
  4  ω    -78.00  46.00   0.50    8.00    --  -43.10  57.00-180.00  248
  5  ω   -179.00 -45.00   0.50   30.00    --  -90.00 -38.00-150.00  268
  6  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00  30.00  252
  7  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00 -30.00  252
  8  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00 120.00  252
  9  ω   -179.00 -53.00   0.50   30.00    --  -90.00 -68.00 136.92  252
 10  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00   0.00  252
 11  ω   -179.00 -53.00   0.50   30.00    --  -90.00 -68.00  90.00  252
 12  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00-180.00  252
 13  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00  90.00  252
 14  ω   -179.00 -55.00   0.50   30.00    --  -90.00 -59.00-157.27  248
 15  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00 150.00  252
 16  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00 -90.00  252
 17  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00  60.00  252
 18  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00-150.00  252
 19  ω   -127.00  -1.00   0.50   30.00    --  -90.00  68.00 -60.00  252
 20  ω   -179.00 -55.00   0.50   30.00    --  -90.00 -63.00 153.85  248
 21  ω   -175.00 -72.00   0.50   30.00    --  -90.00 -50.00  65.82  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124947000
_diffrn_orient_matrix_UB_12      -0.0064152000
_diffrn_orient_matrix_UB_13      -0.0202050000
_diffrn_orient_matrix_UB_21      0.0431841000
_diffrn_orient_matrix_UB_22      -0.0043512000
_diffrn_orient_matrix_UB_23      -0.0017101000
_diffrn_orient_matrix_UB_31      -0.0009685000
_diffrn_orient_matrix_UB_32      -0.1133638000
_diffrn_orient_matrix_UB_33      0.0012133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18055
_reflns_number_total             20075
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         20075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.5539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1092
_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 Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C4(H4), C7(H7), C15(H15), C13(H13), C6(H6), C14(H14), C18(H18),
 C19(H19)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
F3 F 0.30421(2) 0.96924(4) 0.40658(2) 0.01735(4) Uani 1 1 d . . . . .
F1 F 0.49784(2) 1.02227(4) 0.41591(2) 0.01946(4) Uani 1 1 d . . . . .
F2 F 0.65633(2) 0.95717(5) 0.45260(2) 0.02167(5) Uani 1 1 d . . . . .
F4 F 0.42655(2) 0.29704(5) 0.49715(2) 0.02246(5) Uani 1 1 d . . . . .
O1 O 0.37816(2) 0.71031(4) 0.19361(2) 0.01640(4) Uani 1 1 d . . . . .
N1 N 0.35440(2) 0.61249(4) 0.37123(2) 0.01067(3) Uani 1 1 d . . . . .
C16 C 0.36344(2) 0.62088(4) 0.41164(2) 0.01066(3) Uani 1 1 d . . . . .
C8 C 0.39704(2) 0.74371(4) 0.31203(2) 0.01094(3) Uani 1 1 d . . . . .
C9 C 0.35122(2) 0.57639(4) 0.29189(2) 0.01137(3) Uani 1 1 d . . . . .
C10 C 0.50383(2) 0.72845(4) 0.37399(2) 0.01052(3) Uani 1 1 d . . . . .
C11 C 0.54101(2) 0.85719(4) 0.40458(2) 0.01219(3) Uani 1 1 d . . . . .
C21 C 0.39533(2) 0.45031(5) 0.43580(2) 0.01286(4) Uani 1 1 d . . . . .
H21 H 0.415843 0.324899 0.425543 0.015 Uiso 1 1 calc R U . . .
C17 C 0.33637(2) 0.80182(5) 0.42913(2) 0.01283(4) Uani 1 1 d . . . . .
C1 C 0.41070(2) 0.76159(4) 0.35531(2) 0.01030(3) Uani 1 1 d . . . . .
H1 H 0.394884 0.910471 0.361503 0.012 Uiso 1 1 calc R U . . .
C5 C 0.38055(2) 0.71545(5) 0.23219(2) 0.01264(3) Uani 1 1 d . . . . .
C4 C 0.34306(2) 0.56274(5) 0.25197(2) 0.01283(4) Uani 1 1 d . . . . .
H4 H 0.311737 0.448454 0.238378 0.015 Uiso 1 1 calc R U . . .
C7 C 0.43353(2) 0.89877(5) 0.29159(2) 0.01354(4) Uani 1 1 d . . . . .
H7 H 0.464302 1.014166 0.305080 0.016 Uiso 1 1 calc R U . . .
C15 C 0.55406(2) 0.56554(5) 0.36290(2) 0.01325(4) Uani 1 1 d . . . . .
H15 H 0.531485 0.478170 0.341492 0.016 Uiso 1 1 calc R U . . .
C2 C 0.35088(2) 0.39680(4) 0.35483(2) 0.01239(3) Uani 1 1 d . . . . .
H2A H 0.317482 0.301395 0.368467 0.015 Uiso 1 1 calc R U . . .
H2B H 0.408880 0.337486 0.357652 0.015 Uiso 1 1 calc R U . . .
C20 C 0.39671(2) 0.46612(5) 0.47483(2) 0.01507(4) Uani 1 1 d . . . . .
C12 C 0.62354(2) 0.82334(5) 0.42402(2) 0.01411(4) Uani 1 1 d . . . . .
C3 C 0.30960(2) 0.40939(5) 0.31262(2) 0.01366(4) Uani 1 1 d . . . . .
H3A H 0.313736 0.268115 0.300511 0.016 Uiso 1 1 calc R U . . .
H3B H 0.248726 0.444373 0.310234 0.016 Uiso 1 1 calc R U . . .
C13 C 0.67169(2) 0.65779(6) 0.41394(2) 0.01628(4) Uani 1 1 d . . . . .
H13 H 0.727418 0.631726 0.427893 0.020 Uiso 1 1 calc R U . . .
C6 C 0.42552(2) 0.88668(5) 0.25212(2) 0.01459(4) Uani 1 1 d . . . . .
H6 H 0.450236 0.993263 0.238704 0.018 Uiso 1 1 calc R U . . .
C14 C 0.63656(2) 0.52962(5) 0.38277(2) 0.01621(4) Uani 1 1 d . . . . .
H14 H 0.669135 0.416880 0.375013 0.019 Uiso 1 1 calc R U . . .
C18 C 0.33965(2) 0.81802(6) 0.46810(2) 0.01689(4) Uani 1 1 d . . . . .
H18 H 0.321467 0.945391 0.478663 0.020 Uiso 1 1 calc R U . . .
C19 C 0.36985(2) 0.64595(6) 0.49181(2) 0.01786(5) Uani 1 1 d . . . . .
H19 H 0.371920 0.651943 0.518658 0.021 Uiso 1 1 calc R U . . .
C22 C 0.33439(3) 0.53515(6) 0.17289(2) 0.01860(5) Uani 1 1 d . . . . .
H22A H 0.340679 0.542563 0.146070 0.028 Uiso 1 1 calc R U . . .
H22B H 0.274105 0.542386 0.174177 0.028 Uiso 1 1 calc R U . . .
H22C H 0.358318 0.400160 0.184178 0.028 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
F3 C17 1.3579(4) . ?
F1 C11 1.3477(3) . ?
F2 C12 1.3428(4) . ?
F4 C20 1.3522(4) . ?
O1 C5 1.3662(3) . ?
O1 C22 1.4263(4) . ?
N1 C16 1.4180(3) . ?
N1 C1 1.4854(3) . ?
N1 C2 1.4651(3) . ?
C16 C21 1.4022(4) . ?
C16 C17 1.3998(4) . ?
C8 C9 1.3940(4) . ?
C8 C1 1.5170(4) . ?
C8 C7 1.4061(4) . ?
C9 C4 1.4037(4) . ?
C9 C3 1.5071(4) . ?
C10 C11 1.3914(4) . ?
C10 C1 1.5294(4) . ?
C10 C15 1.4024(4) . ?
C11 C12 1.3879(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.3881(4) . ?
C17 C18 1.3810(4) . ?
C1 H1 1.0000 . ?
C5 C4 1.3904(4) . ?
C5 C6 1.4037(4) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.3872(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.3944(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5214(4) . ?
C20 C19 1.3838(5) . ?
C12 C13 1.3801(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3953(5) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3943(5) . ?
C19 H19 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C22 116.89(3) . . ?
C16 N1 C1 114.43(2) . . ?
C16 N1 C2 115.24(2) . . ?
C2 N1 C1 113.83(2) . . ?
C21 C16 N1 123.16(2) . . ?
C17 C16 N1 120.09(2) . . ?
C17 C16 C21 116.69(2) . . ?
C9 C8 C1 122.33(2) . . ?
C9 C8 C7 118.85(2) . . ?
C7 C8 C1 118.80(2) . . ?
C8 C9 C4 120.12(2) . . ?
C8 C9 C3 120.53(2) . . ?
C4 C9 C3 119.35(2) . . ?
C11 C10 C1 119.81(2) . . ?
C11 C10 C15 117.15(2) . . ?
C15 C10 C1 122.97(2) . . ?
F1 C11 C10 120.56(2) . . ?
F1 C11 C12 117.73(2) . . ?
C12 C11 C10 121.70(2) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.49(3) . . ?
C20 C21 H21 120.3 . . ?
F3 C17 C16 118.34(2) . . ?
F3 C17 C18 118.22(3) . . ?
C18 C17 C16 123.44(3) . . ?
N1 C1 C8 111.24(2) . . ?
N1 C1 C10 111.52(2) . . ?
N1 C1 H1 107.4 . . ?
C8 C1 C10 111.58(2) . . ?
C8 C1 H1 107.4 . . ?
C10 C1 H1 107.4 . . ?
O1 C5 C4 124.21(3) . . ?
O1 C5 C6 115.89(2) . . ?
C4 C5 C6 119.89(2) . . ?
C9 C4 H4 119.8 . . ?
C5 C4 C9 120.41(2) . . ?
C5 C4 H4 119.8 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.34(3) . . ?
C6 C7 H7 119.3 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.12(3) . . ?
C14 C15 H15 119.4 . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C3 108.74(2) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
F4 C20 C21 117.84(3) . . ?
F4 C20 C19 118.87(3) . . ?
C19 C20 C21 123.29(3) . . ?
F2 C12 C11 118.62(3) . . ?
F2 C12 C13 120.39(3) . . ?
C13 C12 C11 120.97(3) . . ?
C9 C3 C2 111.65(2) . . ?
C9 C3 H3A 109.3 . . ?
C9 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.41(3) . . ?
C14 C13 H13 120.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.36(3) . . ?
C7 C6 H6 120.3 . . ?
C15 C14 C13 120.59(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.48(3) . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 117.58(3) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
F3 C17 C18 C19 177.97(3) . . . . ?
F1 C11 C12 F2 -0.77(5) . . . . ?
F1 C11 C12 C13 -179.82(3) . . . . ?
F2 C12 C13 C14 -176.68(3) . . . . ?
F4 C20 C19 C18 179.81(3) . . . . ?
O1 C5 C4 C9 177.72(3) . . . . ?
O1 C5 C6 C7 -177.62(3) . . . . ?
N1 C16 C21 C20 -175.61(3) . . . . ?
N1 C16 C17 F3 -2.06(4) . . . . ?
N1 C16 C17 C18 177.07(3) . . . . ?
N1 C2 C3 C9 51.60(3) . . . . ?
C16 N1 C1 C8 -179.78(2) . . . . ?
C16 N1 C1 C10 54.96(3) . . . . ?
C16 N1 C2 C3 159.30(2) . . . . ?
C16 C21 C20 F4 178.88(3) . . . . ?
C16 C21 C20 C19 -1.66(5) . . . . ?
C16 C17 C18 C19 -1.17(5) . . . . ?
C8 C9 C4 C5 0.04(4) . . . . ?
C8 C9 C3 C2 -22.15(4) . . . . ?
C8 C7 C6 C5 -0.42(5) . . . . ?
C9 C8 C1 N1 -12.78(3) . . . . ?
C9 C8 C1 C10 112.45(3) . . . . ?
C9 C8 C7 C6 -0.72(4) . . . . ?
C10 C11 C12 F2 178.19(3) . . . . ?
C10 C11 C12 C13 -0.85(5) . . . . ?
C10 C15 C14 C13 -1.01(5) . . . . ?
C11 C10 C1 N1 -95.88(3) . . . . ?
C11 C10 C1 C8 139.05(3) . . . . ?
C11 C10 C15 C14 2.46(4) . . . . ?
C11 C12 C13 C14 2.35(5) . . . . ?
C21 C16 C17 F3 -179.27(3) . . . . ?
C21 C16 C17 C18 -0.13(4) . . . . ?
C21 C20 C19 C18 0.36(5) . . . . ?
C17 C16 C21 C20 1.50(4) . . . . ?
C17 C18 C19 C20 1.04(5) . . . . ?
C1 N1 C16 C21 -113.74(3) . . . . ?
C1 N1 C16 C17 69.25(3) . . . . ?
C1 N1 C2 C3 -65.63(3) . . . . ?
C1 C8 C9 C4 -177.61(2) . . . . ?
C1 C8 C9 C3 2.73(4) . . . . ?
C1 C8 C7 C6 177.85(3) . . . . ?
C1 C10 C11 F1 -5.46(4) . . . . ?
C1 C10 C11 C12 175.60(3) . . . . ?
C1 C10 C15 C14 -174.59(3) . . . . ?
C4 C9 C3 C2 158.19(3) . . . . ?
C4 C5 C6 C7 1.37(5) . . . . ?
C7 C8 C9 C4 0.90(4) . . . . ?
C7 C8 C9 C3 -178.76(3) . . . . ?
C7 C8 C1 N1 168.70(2) . . . . ?
C7 C8 C1 C10 -66.07(3) . . . . ?
C15 C10 C11 F1 177.38(3) . . . . ?
C15 C10 C11 C12 -1.55(4) . . . . ?
C15 C10 C1 N1 81.10(3) . . . . ?
C15 C10 C1 C8 -43.97(3) . . . . ?
C2 N1 C16 C21 21.07(4) . . . . ?
C2 N1 C16 C17 -155.95(3) . . . . ?
C2 N1 C1 C8 44.78(3) . . . . ?
C2 N1 C1 C10 -80.48(3) . . . . ?
C12 C13 C14 C15 -1.42(5) . . . . ?
C3 C9 C4 C5 179.70(3) . . . . ?
C6 C5 C4 C9 -1.19(5) . . . . ?
C22 O1 C5 C4 -0.28(5) . . . . ?
C22 O1 C5 C6 178.67(3) . . . . ?


_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.592
