# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_wnn-3
_database_code_depnum_ccdc_archive 'CCDC 2245954'
loop_
_audit_author_name
_audit_author_address
'Haibo Mei'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 F3 N O'
_chemical_formula_sum            'C10 H8 F3 N O'
_chemical_formula_weight         215.17
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.5623(11)
_cell_length_b                   18.321(3)
_cell_length_c                   9.2234(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.534(16)
_cell_angle_gamma                90
_cell_volume                     939.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.4750
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3421
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.449
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  65.00   1.00    3.00    --  -11.27  19.00   0.00  117
  2  ω    -55.00  -7.00   1.00    3.00    --   11.90 -38.00-180.00   48
  3  ω    -90.00 -63.00   1.00    3.00    --  -11.27 -19.00  30.00   27
  4  ω     60.00  92.00   1.00    3.00    --   11.90-178.00   0.00   32
  5  ω    -19.00  -4.00   1.00    5.00    --  -11.43 -99.00  30.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0596061000
_diffrn_orient_matrix_UB_12      0.0108761000
_diffrn_orient_matrix_UB_13      0.0655426000
_diffrn_orient_matrix_UB_21      -0.0310557000
_diffrn_orient_matrix_UB_22      -0.0337048000
_diffrn_orient_matrix_UB_23      0.0321679000
_diffrn_orient_matrix_UB_31      0.1084626000
_diffrn_orient_matrix_UB_32      -0.0155685000
_diffrn_orient_matrix_UB_33      -0.0243440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.544
_reflns_Friedel_fraction_full    0.657
_reflns_Friedel_fraction_max     0.496
_reflns_number_gt                2472
_reflns_number_total             3421
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 624 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.053
_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)+(0.1643P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2699
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.799(3)
 0.201(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 N2-H2A
 0.86 with sigma of 0.01
4.a Riding coordinates:
 N1(H1)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C13(H13)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.0777(4) 0.53084(15) 0.6888(3) 0.0396(7) Uani 1 1 d . . . . .
F2 F 0.2046(5) 0.60431(17) 0.6331(3) 0.0522(8) Uani 1 1 d . . . . .
F3 F 0.1489(5) 0.5052(2) 0.5104(3) 0.0608(9) Uani 1 1 d . . . . .
O1 O 0.6340(5) 0.38282(18) 0.8337(3) 0.0374(8) Uani 1 1 d . . . . .
N1 N 0.2965(6) 0.5077(2) 0.8988(3) 0.0277(8) Uani 1 1 d . . . . .
H1 H 0.198083 0.536836 0.939852 0.033 Uiso 1 1 d R U . . .
C1 C 0.3565(7) 0.3118(2) 0.9598(4) 0.0267(9) Uani 1 1 d . . . . .
C2 C 0.1403(7) 0.3104(2) 1.0336(4) 0.0278(9) Uani 1 1 d . . . . .
H2 H 0.029002 0.349479 1.023223 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0890(8) 0.2509(3) 1.1228(5) 0.0368(11) Uani 1 1 d . . . . .
H3 H -0.055060 0.250237 1.175881 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2504(8) 0.1926(3) 1.1336(5) 0.0406(12) Uani 1 1 d . . . . .
H4 H 0.213548 0.151882 1.192676 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4614(8) 0.1935(2) 1.0599(5) 0.0352(11) Uani 1 1 d . . . . .
H5 H 0.570046 0.153622 1.067752 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5144(8) 0.2529(3) 0.9741(4) 0.0316(10) Uani 1 1 d . . . . .
H6 H 0.661267 0.253704 0.923846 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4288(6) 0.3759(2) 0.8735(4) 0.0270(9) Uani 1 1 d . . . . .
C8 C 0.2443(6) 0.4340(2) 0.8377(4) 0.0242(9) Uani 1 1 d . . . . .
H8 H 0.072073 0.418627 0.829073 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3227(6) 0.4949(2) 0.7448(4) 0.0249(9) Uani 1 1 d . . . . .
H9 H 0.491753 0.491961 0.711034 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1510(7) 0.5330(2) 0.6466(4) 0.0315(10) Uani 1 1 d . . . . .
F4 F 0.3721(4) -0.05214(16) 0.5871(3) 0.0394(7) Uani 1 1 d . . . . .
F5 F 0.5777(4) -0.04487(15) 0.7893(3) 0.0358(6) Uani 1 1 d . . . . .
F6 F 0.2932(5) -0.12383(14) 0.7641(3) 0.0409(7) Uani 1 1 d . . . . .
O2 O -0.1367(5) 0.12570(17) 0.8155(3) 0.0348(7) Uani 1 1 d . . . . .
N2 N 0.2081(5) 0.02580(19) 0.9305(3) 0.0262(8) Uani 1 1 d D . . . .
H2A H 0.3618(14) 0.020(3) 0.940(7) 0.09(2) Uiso 1 1 d D . . . .
C11 C 0.3544(7) -0.0557(2) 0.7335(4) 0.0255(9) Uani 1 1 d . . . . .
C12 C 0.1762(6) -0.0012(2) 0.7819(4) 0.0226(8) Uani 1 1 d . . . . .
H12 H 0.006607 -0.008518 0.746194 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2530(7) 0.0756(2) 0.8079(4) 0.0269(9) Uani 1 1 d . . . . .
H13 H 0.424109 0.088220 0.788576 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0648(7) 0.1318(2) 0.7690(4) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.1303(7) 0.1926(2) 0.6683(4) 0.0247(9) Uani 1 1 d . . . . .
C16 C -0.0287(8) 0.2516(3) 0.6561(5) 0.0338(11) Uani 1 1 d . . . . .
H16 H -0.171003 0.252716 0.710769 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0250(9) 0.3088(2) 0.5626(5) 0.0387(12) Uani 1 1 d . . . . .
H17 H -0.082634 0.348870 0.552768 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2303(9) 0.3078(3) 0.4853(5) 0.0450(13) Uani 1 1 d . . . . .
H18 H 0.267777 0.347895 0.424619 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3846(9) 0.2486(3) 0.4947(6) 0.0461(13) Uani 1 1 d . . . . .
H19 H 0.522311 0.246892 0.436039 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3381(8) 0.1908(3) 0.5910(5) 0.0380(12) Uani 1 1 d . . . . .
H20 H 0.448139 0.151434 0.602163 0.046 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 C10 1.340(5) . ?
F2 C10 1.346(5) . ?
F3 C10 1.356(5) . ?
O1 C7 1.216(5) . ?
N1 H1 0.8601 . ?
N1 C8 1.488(5) . ?
N1 C9 1.451(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.395(6) . ?
C1 C7 1.480(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.509(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.480(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.474(6) . ?
F4 C11 1.358(4) . ?
F5 C11 1.346(4) . ?
F6 C11 1.327(5) . ?
O2 C14 1.216(5) . ?
N2 H2A 0.862(9) . ?
N2 C12 1.464(5) . ?
N2 C13 1.480(5) . ?
C11 C12 1.483(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.489(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.505(6) . ?
C14 C15 1.501(6) . ?
C15 C16 1.400(6) . ?
C15 C20 1.375(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(7) . ?
C20 H20 0.9500 . ?

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 N1 H1 127.6 . . ?
C9 N1 H1 127.8 . . ?
C9 N1 C8 60.5(3) . . ?
C2 C1 C7 121.8(4) . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 C7 119.0(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6 119.4 . . ?
O1 C7 C1 121.1(4) . . ?
O1 C7 C8 119.9(4) . . ?
C1 C7 C8 119.0(3) . . ?
N1 C8 C7 115.6(3) . . ?
N1 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
C9 C8 N1 58.5(2) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 H8 117.6 . . ?
N1 C9 C8 61.0(3) . . ?
N1 C9 H9 115.7 . . ?
N1 C9 C10 116.4(3) . . ?
C8 C9 H9 115.7 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 115.7 . . ?
F1 C10 F2 105.7(3) . . ?
F1 C10 F3 105.8(3) . . ?
F1 C10 C9 114.3(3) . . ?
F2 C10 F3 105.9(4) . . ?
F2 C10 C9 112.1(3) . . ?
F3 C10 C9 112.4(4) . . ?
C12 N2 H2A 98(4) . . ?
C12 N2 C13 60.8(3) . . ?
C13 N2 H2A 88(4) . . ?
F4 C11 C12 109.5(3) . . ?
F5 C11 F4 106.4(3) . . ?
F5 C11 C12 113.8(3) . . ?
F6 C11 F4 106.4(3) . . ?
F6 C11 F5 107.2(3) . . ?
F6 C11 C12 113.1(3) . . ?
N2 C12 C11 116.4(3) . . ?
N2 C12 H12 116.3 . . ?
N2 C12 C13 60.1(2) . . ?
C11 C12 H12 116.3 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 116.3 . . ?
N2 C13 C12 59.1(2) . . ?
N2 C13 H13 117.3 . . ?
N2 C13 C14 118.3(3) . . ?
C12 C13 H13 117.3 . . ?
C12 C13 C14 114.5(3) . . ?
C14 C13 H13 117.3 . . ?
O2 C14 C13 119.6(3) . . ?
O2 C14 C15 121.9(3) . . ?
C15 C14 C13 118.4(3) . . ?
C16 C15 C14 117.3(3) . . ?
C20 C15 C14 121.7(4) . . ?
C20 C15 C16 121.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.7(4) . . ?
C15 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?

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
O1 C7 C8 N1 -61.7(5) . . . . ?
O1 C7 C8 C9 4.4(6) . . . . ?
N1 C8 C9 C10 -105.0(4) . . . . ?
N1 C9 C10 F1 -44.4(5) . . . . ?
N1 C9 C10 F2 75.8(4) . . . . ?
N1 C9 C10 F3 -165.0(4) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C1 C7 C8 N1 117.1(4) . . . . ?
C1 C7 C8 C9 -176.9(3) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
C2 C1 C7 O1 165.5(4) . . . . ?
C2 C1 C7 C8 -13.2(6) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C1 C7 O1 -11.1(6) . . . . ?
C6 C1 C7 C8 170.2(4) . . . . ?
C7 C1 C2 C3 -175.0(4) . . . . ?
C7 C1 C6 C5 176.4(4) . . . . ?
C7 C8 C9 N1 -105.1(4) . . . . ?
C7 C8 C9 C10 149.9(4) . . . . ?
C8 N1 C9 C10 112.6(4) . . . . ?
C8 C9 C10 F1 26.2(6) . . . . ?
C8 C9 C10 F2 146.4(4) . . . . ?
C8 C9 C10 F3 -94.5(4) . . . . ?
C9 N1 C8 C7 106.9(4) . . . . ?
F4 C11 C12 N2 -153.6(3) . . . . ?
F4 C11 C12 C13 -84.5(4) . . . . ?
F5 C11 C12 N2 -34.7(5) . . . . ?
F5 C11 C12 C13 34.4(5) . . . . ?
F6 C11 C12 N2 87.9(4) . . . . ?
F6 C11 C12 C13 157.0(3) . . . . ?
O2 C14 C15 C16 14.8(6) . . . . ?
O2 C14 C15 C20 -165.3(4) . . . . ?
N2 C12 C13 C14 -109.6(3) . . . . ?
N2 C13 C14 O2 -15.7(5) . . . . ?
N2 C13 C14 C15 166.7(3) . . . . ?
C11 C12 C13 N2 -105.3(4) . . . . ?
C11 C12 C13 C14 145.2(3) . . . . ?
C12 N2 C13 C14 103.0(4) . . . . ?
C12 C13 C14 O2 51.0(5) . . . . ?
C12 C13 C14 C15 -126.7(4) . . . . ?
C13 N2 C12 C11 110.5(4) . . . . ?
C13 C14 C15 C16 -167.7(4) . . . . ?
C13 C14 C15 C20 12.2(6) . . . . ?
C14 C15 C16 C17 -179.4(4) . . . . ?
C14 C15 C20 C19 177.9(4) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C15 C20 C19 -2.2(7) . . . . ?
C16 C17 C18 C19 2.3(7) . . . . ?
C17 C18 C19 C20 -3.8(8) . . . . ?
C18 C19 C20 C15 3.8(7) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?

_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 2.515
_oxdiff_exptl_absorpt_empirical_full_min 0.553
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.799(3)
2 0.201(3)

