# Supplementary Information (SI) for RSC Advances.
# 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_4ed
_database_code_depnum_ccdc_archive 'CCDC 2312984'
loop_
_audit_author_name
_audit_author_address
'Graham Tizzard'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

#2019ncsx0508z

_audit_creation_date             2019-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
g.w.weaver@lboro.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 F3 N2 O4'
_chemical_formula_sum            'C20 H17 F3 N2 O4'
_chemical_formula_weight         406.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H34 F6 N4 O8 '
_chemical_oxdiff_usercomment     GWWHT552b
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      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                   7.23080(10)
_cell_length_b                   10.25330(10)
_cell_length_c                   12.8367(2)
_cell_angle_alpha                73.3340(10)
_cell_angle_beta                 76.375(2)
_cell_angle_gamma                73.2360(10)
_cell_volume                     860.78(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7160
_cell_measurement_theta_min      2.5620
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_recrystallization_method 
'The material was recrystallised from CDCl3 by slow evaporation'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  94.00   0.50    0.50    --    5.00  57.00 120.00  236
  2  ω    -95.00  24.00   0.50    0.50    --   -5.70 -57.00 150.00  238
  3  ω    -95.00  25.00   0.50    0.50    --   -5.70 -38.00   0.00  240
  4  ω    -95.00  24.00   0.50    0.50    --   -5.70 -57.00 -90.00  238
  5  ω    -36.00  25.00   0.50    0.50    --   -5.70  38.00 -90.00  122
  6  ω    -36.00  84.00   0.50    0.50    --   -5.70  38.00  30.00  240
  7  ω    -84.00  35.00   0.50    0.50    --    5.00 -38.00  30.00  238
  8  ω    -95.00  25.00   0.50    0.50    --   -5.70 -38.00-150.00  240
  9  ω    -95.00  25.00   0.50    0.50    --   -5.70 -60.00 -30.00  240
 10  ω    -95.00  25.00   0.50    0.50    --   -5.70 -60.00 120.00  240
 11  ω    -84.00  35.00   0.50    0.50    --    5.00 -38.00 -90.00  238
 12  ω    -36.00  25.00   0.50    0.50    --   -5.70  38.00 150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0596191000
_diffrn_orient_matrix_UB_12      0.0169904000
_diffrn_orient_matrix_UB_13      -0.0520224000
_diffrn_orient_matrix_UB_21      -0.0549967000
_diffrn_orient_matrix_UB_22      0.0705825000
_diffrn_orient_matrix_UB_23      -0.0077557000
_diffrn_orient_matrix_UB_31      0.0649332000
_diffrn_orient_matrix_UB_32      0.0159643000
_diffrn_orient_matrix_UB_33      0.0255993000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4429
_reflns_number_total             4967
_reflns_odcompleteness_completeness 94.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.066
_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)+(0.0534P)²+0.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          
'H-atoms bonded to N1 were located from the difference map and refined with the riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.40596(8) 0.41715(6) 0.87227(4) 0.01733(12) Uani 1 1 d . . . . .
F2 F 0.50351(8) 0.13644(6) 0.90657(4) 0.01689(12) Uani 1 1 d . . . . .
F3 F 0.36132(9) 0.17125(6) 0.55417(4) 0.01797(12) Uani 1 1 d . . . . .
O1 O 0.26179(10) 0.46303(6) 0.52659(5) 0.01423(13) Uani 1 1 d . . . . .
O2 O 0.12738(11) 0.83567(7) 0.49744(6) 0.02030(15) Uani 1 1 d . . . . .
O3 O 0.05168(11) 0.78278(7) 0.03332(6) 0.02119(15) Uani 1 1 d . . . . .
O4 O 0.61349(10) -0.29767(7) 0.78825(5) 0.01850(15) Uani 1 1 d . . . . .
N1 N 0.26196(13) 0.69325(8) 0.69414(7) 0.01801(16) Uani 1 1 d . . . . .
H1A H 0.352(2) 0.6805(14) 0.7343(12) 0.022 Uiso 1 1 d . U . . .
H1B H 0.238(2) 0.7748(15) 0.6481(12) 0.022 Uiso 1 1 d . U . . .
N2 N 0.51509(12) -0.00246(8) 0.75149(6) 0.01386(15) Uani 1 1 d . . . . .
C1 C 0.22459(13) 0.59663(9) 0.54697(7) 0.01411(16) Uani 1 1 d . . . . .
C2 C 0.27525(13) 0.58646(9) 0.64703(7) 0.01404(16) Uani 1 1 d . . . . .
C3 C 0.34238(12) 0.43939(9) 0.69353(7) 0.01284(16) Uani 1 1 d . . . . .
C4 C 0.39820(13) 0.35688(9) 0.79299(7) 0.01310(16) Uani 1 1 d . . . . .
C5 C 0.44598(13) 0.21381(9) 0.81035(7) 0.01312(16) Uani 1 1 d . . . . .
C6 C 0.44393(12) 0.14319(9) 0.73040(7) 0.01257(16) Uani 1 1 d . . . . .
C7 C 0.38064(13) 0.22728(9) 0.63283(7) 0.01312(16) Uani 1 1 d . . . . .
C8 C 0.33249(13) 0.37167(9) 0.61601(7) 0.01309(16) Uani 1 1 d . . . . .
C9 C 0.15571(13) 0.72479(9) 0.46834(7) 0.01491(17) Uani 1 1 d . . . . .
C10 C 0.12505(13) 0.72956(9) 0.35659(7) 0.01415(17) Uani 1 1 d . . . . .
C11 C 0.08098(13) 0.86251(9) 0.28481(8) 0.01641(17) Uani 1 1 d . . . . .
H11 H 0.066093 0.943845 0.310314 0.020 Uiso 1 1 calc R U . . .
C12 C 0.05899(14) 0.87680(9) 0.17782(8) 0.01726(18) Uani 1 1 d . . . . .
H12 H 0.032294 0.967243 0.129768 0.021 Uiso 1 1 calc R U . . .
C13 C 0.07609(13) 0.75780(10) 0.14037(7) 0.01602(17) Uani 1 1 d . . . . .
C14 C 0.11777(14) 0.62515(9) 0.21006(8) 0.01657(17) Uani 1 1 d . . . . .
H14 H 0.128968 0.544248 0.184833 0.020 Uiso 1 1 calc R U . . .
C15 C 0.14298(13) 0.61198(9) 0.31726(8) 0.01596(17) Uani 1 1 d . . . . .
H15 H 0.172942 0.521257 0.364552 0.019 Uiso 1 1 calc R U . . .
C16 C 0.06195(16) 0.66426(11) -0.00675(8) 0.0235(2) Uani 1 1 d . . . . .
H16A H 0.047276 0.694898 -0.084643 0.035 Uiso 1 1 calc R U . . .
H16B H -0.043315 0.618651 0.035981 0.035 Uiso 1 1 calc R U . . .
H16C H 0.188959 0.597804 0.000899 0.035 Uiso 1 1 calc R U . . .
C17 C 0.59348(14) -0.06934(9) 0.65829(7) 0.01556(17) Uani 1 1 d . . . . .
H17A H 0.672080 -0.011913 0.599094 0.019 Uiso 1 1 calc R U . . .
H17B H 0.484764 -0.077931 0.628020 0.019 Uiso 1 1 calc R U . . .
C18 C 0.72076(14) -0.21343(10) 0.69899(8) 0.01840(18) Uani 1 1 d . . . . .
H18A H 0.771401 -0.261191 0.637447 0.022 Uiso 1 1 calc R U . . .
H18B H 0.834306 -0.203236 0.723933 0.022 Uiso 1 1 calc R U . . .
C19 C 0.54306(14) -0.23075(9) 0.87842(7) 0.01723(18) Uani 1 1 d . . . . .
H19A H 0.655329 -0.219575 0.903954 0.021 Uiso 1 1 calc R U . . .
H19B H 0.471915 -0.290156 0.940513 0.021 Uiso 1 1 calc R U . . .
C20 C 0.40751(13) -0.08837(9) 0.84403(7) 0.01512(17) Uani 1 1 d . . . . .
H20A H 0.291874 -0.099109 0.821512 0.018 Uiso 1 1 calc R U . . .
H20B H 0.361368 -0.042432 0.906678 0.018 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 C4 1.3522(10) . ?
F2 C5 1.3482(9) . ?
F3 C7 1.3471(10) . ?
O1 C1 1.4061(10) . ?
O1 C8 1.3564(10) . ?
O2 C9 1.2438(11) . ?
O3 C13 1.3680(11) . ?
O3 C16 1.4267(12) . ?
O4 C18 1.4355(11) . ?
O4 C19 1.4304(11) . ?
N1 H1A 0.883(15) . ?
N1 H1B 0.872(14) . ?
N1 C2 1.3660(11) . ?
N2 C6 1.3995(11) . ?
N2 C17 1.4662(11) . ?
N2 C20 1.4669(11) . ?
C1 C2 1.3847(12) . ?
C1 C9 1.4464(12) . ?
C2 C3 1.4366(12) . ?
C3 C4 1.3910(12) . ?
C3 C8 1.3914(12) . ?
C4 C5 1.3703(12) . ?
C5 C6 1.4203(12) . ?
C6 C7 1.3944(12) . ?
C7 C8 1.3836(12) . ?
C9 C10 1.4876(12) . ?
C10 C11 1.4058(12) . ?
C10 C15 1.3975(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.3809(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.3987(13) . ?
C13 C14 1.3906(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.3938(13) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5173(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5151(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
C8 O1 C1 105.40(7) . . ?
C13 O3 C16 117.07(8) . . ?
C19 O4 C18 109.69(7) . . ?
H1A N1 H1B 115.3(12) . . ?
C2 N1 H1A 116.4(9) . . ?
C2 N1 H1B 112.0(9) . . ?
C6 N2 C17 119.04(7) . . ?
C6 N2 C20 117.83(7) . . ?
C17 N2 C20 111.89(7) . . ?
O1 C1 C9 122.96(8) . . ?
C2 C1 O1 110.61(7) . . ?
C2 C1 C9 126.30(8) . . ?
N1 C2 C1 127.61(8) . . ?
N1 C2 C3 126.24(8) . . ?
C1 C2 C3 106.14(7) . . ?
C4 C3 C2 136.33(8) . . ?
C4 C3 C8 117.85(8) . . ?
C8 C3 C2 105.67(7) . . ?
F1 C4 C3 120.35(8) . . ?
F1 C4 C5 119.97(8) . . ?
C5 C4 C3 119.68(8) . . ?
F2 C5 C4 118.43(8) . . ?
F2 C5 C6 118.40(7) . . ?
C4 C5 C6 123.13(8) . . ?
N2 C6 C5 118.64(8) . . ?
C7 C6 N2 124.83(8) . . ?
C7 C6 C5 116.41(8) . . ?
F3 C7 C6 121.49(7) . . ?
F3 C7 C8 118.49(7) . . ?
C8 C7 C6 120.02(8) . . ?
O1 C8 C3 112.16(7) . . ?
O1 C8 C7 124.95(8) . . ?
C7 C8 C3 122.81(8) . . ?
O2 C9 C1 116.21(8) . . ?
O2 C9 C10 119.93(8) . . ?
C1 C9 C10 123.83(8) . . ?
C11 C10 C9 117.00(8) . . ?
C15 C10 C9 124.81(8) . . ?
C15 C10 C11 118.15(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.07(9) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.85(8) . . ?
C13 C12 H12 120.1 . . ?
O3 C13 C12 115.48(8) . . ?
O3 C13 C14 124.32(8) . . ?
C14 C13 C12 120.20(8) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.39(8) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.32(8) . . ?
C14 C15 H15 119.3 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 110.0 . . ?
N2 C17 H17B 110.0 . . ?
N2 C17 C18 108.36(7) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O4 C18 C17 111.55(8) . . ?
O4 C18 H18A 109.3 . . ?
O4 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 C20 110.67(7) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N2 C20 C19 108.66(7) . . ?
N2 C20 H20A 110.0 . . ?
N2 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?

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 C4 C5 F2 -1.20(12) . . . . ?
F1 C4 C5 C6 -179.08(8) . . . . ?
F2 C5 C6 N2 -4.61(12) . . . . ?
F2 C5 C6 C7 179.08(7) . . . . ?
F3 C7 C8 O1 1.70(13) . . . . ?
F3 C7 C8 C3 178.22(8) . . . . ?
O1 C1 C2 N1 179.34(8) . . . . ?
O1 C1 C2 C3 -1.67(10) . . . . ?
O1 C1 C9 O2 179.46(8) . . . . ?
O1 C1 C9 C10 -2.67(14) . . . . ?
O2 C9 C10 C11 5.45(13) . . . . ?
O2 C9 C10 C15 -176.67(9) . . . . ?
O3 C13 C14 C15 178.91(8) . . . . ?
O4 C19 C20 N2 -58.72(10) . . . . ?
N1 C2 C3 C4 5.41(17) . . . . ?
N1 C2 C3 C8 -179.29(9) . . . . ?
N2 C6 C7 F3 8.07(14) . . . . ?
N2 C6 C7 C8 -173.17(8) . . . . ?
N2 C17 C18 O4 57.18(10) . . . . ?
C1 O1 C8 C3 0.20(10) . . . . ?
C1 O1 C8 C7 177.04(9) . . . . ?
C1 C2 C3 C4 -173.60(10) . . . . ?
C1 C2 C3 C8 1.70(10) . . . . ?
C1 C9 C10 C11 -172.34(8) . . . . ?
C1 C9 C10 C15 5.54(14) . . . . ?
C2 C1 C9 O2 -5.11(14) . . . . ?
C2 C1 C9 C10 172.75(8) . . . . ?
C2 C3 C4 F1 -3.61(16) . . . . ?
C2 C3 C4 C5 176.56(10) . . . . ?
C2 C3 C8 O1 -1.20(10) . . . . ?
C2 C3 C8 C7 -178.12(8) . . . . ?
C3 C4 C5 F2 178.63(8) . . . . ?
C3 C4 C5 C6 0.75(14) . . . . ?
C4 C3 C8 O1 175.13(8) . . . . ?
C4 C3 C8 C7 -1.79(13) . . . . ?
C4 C5 C6 N2 173.27(8) . . . . ?
C4 C5 C6 C7 -3.04(13) . . . . ?
C5 C6 C7 F3 -175.88(7) . . . . ?
C5 C6 C7 C8 2.89(13) . . . . ?
C6 N2 C17 C18 160.85(8) . . . . ?
C6 N2 C20 C19 -159.31(8) . . . . ?
C6 C7 C8 O1 -177.11(8) . . . . ?
C6 C7 C8 C3 -0.59(14) . . . . ?
C8 O1 C1 C2 0.95(10) . . . . ?
C8 O1 C1 C9 177.01(8) . . . . ?
C8 C3 C4 F1 -178.49(7) . . . . ?
C8 C3 C4 C5 1.67(13) . . . . ?
C9 C1 C2 N1 3.44(16) . . . . ?
C9 C1 C2 C3 -177.57(9) . . . . ?
C9 C10 C11 C12 177.02(8) . . . . ?
C9 C10 C15 C14 -177.97(8) . . . . ?
C10 C11 C12 C13 1.50(14) . . . . ?
C11 C10 C15 C14 -0.11(14) . . . . ?
C11 C12 C13 O3 179.92(8) . . . . ?
C11 C12 C13 C14 -0.87(14) . . . . ?
C12 C13 C14 C15 -0.23(14) . . . . ?
C13 C14 C15 C10 0.72(14) . . . . ?
C15 C10 C11 C12 -1.01(13) . . . . ?
C16 O3 C13 C12 -178.07(8) . . . . ?
C16 O3 C13 C14 2.75(13) . . . . ?
C17 N2 C6 C5 -153.77(8) . . . . ?
C17 N2 C6 C7 22.20(13) . . . . ?
C17 N2 C20 C19 57.21(10) . . . . ?
C18 O4 C19 C20 60.54(10) . . . . ?
C19 O4 C18 C17 -60.13(10) . . . . ?
C20 N2 C6 C5 65.39(11) . . . . ?
C20 N2 C6 C7 -118.63(10) . . . . ?
C20 N2 C17 C18 -56.16(10) . . . . ?

_olex2_date_sample_data_collection 2019-12-10
_olex2_date_sample_submission    2019-11-29
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id GWWHT552b
_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 1.521
_oxdiff_exptl_absorpt_empirical_full_min 0.711
