# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1150-2
_database_code_depnum_ccdc_archive 'CCDC 2121294'
loop_
_audit_author_name
_audit_author_address
'Shujie Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 F3 N2'
_chemical_formula_sum            'C17 H11 F3 N2'
_chemical_formula_weight         300.28
_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 0.0181 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        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1862(4)
_cell_length_b                   22.9415(7)
_cell_length_c                   7.2169(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.012(4)
_cell_angle_gamma                90
_cell_volume                     1399.90(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    288(11)
_cell_measurement_theta_max      73.7080
_cell_measurement_theta_min      3.8290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.891
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2829
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.820
_diffrn_reflns_theta_min         3.854
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  73.00   1.00    1.00    --   40.73 -99.00  30.00   71
  2  ω     63.00 128.00   1.00    5.00    --  107.58 -30.00  30.00   65
  3  ω     97.00 136.00   1.00    5.00    --  107.58  30.00  30.00   39
  4  ω    137.00 172.00   1.00    5.00    --  107.58  30.00  30.00   35
  5  ω    112.00 163.00   1.00    5.00    --  107.58 125.00  30.00   51
  6  ω     39.00 103.00   1.00    5.00    --  107.58 -95.00-180.00   64
  7  ω    -75.00  32.00   1.00    1.00    --  -40.73  19.00 -90.00  107
  8  ω    -43.00  -6.00   1.00    1.00    --  -40.98 125.00  60.00   37
  9  ω   -105.00 -22.00   1.00    1.00    --  -40.98 -77.00 -60.00   83
 10  ω     32.00  80.00   1.00    1.00    --   40.98 -99.00 150.00   48
 11  ω     71.00 138.00   1.00    3.63    --  107.58 -77.00 -30.00   67
 12  ω     50.00 118.00   1.00    3.63    --  107.58-125.00 -30.00   68
 13  ω    118.00 177.00   1.00    3.63    --  107.58  77.00 -30.00   59
;
_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      -0.0835324000
_diffrn_orient_matrix_UB_12      0.0596018000
_diffrn_orient_matrix_UB_13      -0.0509675000
_diffrn_orient_matrix_UB_21      -0.1612730000
_diffrn_orient_matrix_UB_22      -0.0309477000
_diffrn_orient_matrix_UB_23      -0.0939766000
_diffrn_orient_matrix_UB_31      -0.0139800000
_diffrn_orient_matrix_UB_32      0.0005914000
_diffrn_orient_matrix_UB_33      0.2058840000
_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                2535
_reflns_number_total             2829
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2829
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.123
_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)+(0.1000P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2058
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.853(2)
 0.147(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 F002-C00J \\sim F0-C0AA
 with sigma of 0.02
 C006-C00J \\sim C006-C0AA
 with sigma of 0.02
 F00H-C00J \\sim F0AA-C0AA
 with sigma of 0.02
 F00I-C00J \\sim F00J-C0AA
 with sigma of 0.02
 F002-C006 \\sim F0-C006
 with sigma of 0.04
 F002-F00H \\sim F0-F0AA
 with sigma of 0.04
 F002-F00I \\sim F0-F00J
 with sigma of 0.04
 C006-F00H \\sim C006-F0AA
 with sigma of 0.04
 C006-F00I \\sim C006-F00J
 with sigma of 0.04
 F00H-F00I \\sim F0AA-F00J
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(F0) \\sim Ueq, Uanis(F002) \\sim Ueq, Uanis(F00J) \\sim Ueq, Uanis(F00I)
\\sim Ueq, Uanis(F0AA) \\sim Ueq, Uanis(F00H) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C00J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(F00J)=Sof(F0)=Sof(F0AA)=Sof(C0AA)=1-FVAR(1)
 Sof(F002)=Sof(F00H)=Sof(F00I)=Sof(C00J)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00C)
6.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C007(H007), C00B(H00B), C00D(H00D), C00E(H00E),
 C00F(H00F), C00K(H00K), C00M(H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.8385(3) 0.71069(11) 0.5360(4) 0.0438(6) Uani 1 1 d . . . . .
F002 F 1.3392(4) 0.6952(3) 0.6943(8) 0.105(2) Uani 0.773(8) 1 d D U P A 1
C003 C 0.5456(4) 0.62875(14) 0.4489(5) 0.0488(7) Uani 1 1 d . . . . .
H003 H 0.5373 0.6628 0.5141 0.059 Uiso 1 1 calc R U . . .
C004 C 0.8328(4) 0.65027(14) 0.5248(5) 0.0448(7) Uani 1 1 d . . . . .
C005 C 0.9849(4) 0.63040(15) 0.6168(5) 0.0481(7) Uani 1 1 d . . . . .
H005 H 1.0156 0.5915 0.6286 0.058 Uiso 1 1 calc R U . . .
C006 C 1.0862(4) 0.67779(15) 0.6898(5) 0.0480(8) Uani 1 1 d D . . . .
C007 C 0.5675(4) 0.52666(14) 0.2607(5) 0.0464(7) Uani 1 1 d . . . . .
H007 H 0.5765 0.4920 0.1995 0.056 Uiso 1 1 calc R U . . .
N008 N 0.0400(4) 0.52528(16) 0.2551(6) 0.0701(9) Uani 1 1 d . . . . .
C009 C 0.9951(4) 0.72823(15) 0.6388(5) 0.0465(7) Uani 1 1 d . . . . .
C00A C 0.1492(4) 0.51377(15) 0.2257(5) 0.0521(8) Uani 1 1 d . . . . .
C00B C 0.7189(4) 0.75091(17) 0.4566(5) 0.0533(8) Uani 1 1 d . . . . .
H00B H 0.6158 0.7386 0.3831 0.064 Uiso 1 1 calc R U . . .
C00C C 0.6877(4) 0.61556(14) 0.4325(5) 0.0433(7) Uani 1 1 d . . . . .
C00D C 0.4156(4) 0.59195(14) 0.3693(5) 0.0489(7) Uani 1 1 d . . . . .
H00D H 0.3210 0.6020 0.3797 0.059 Uiso 1 1 calc R U . . .
C00E C 1.0271(5) 0.78835(16) 0.6684(6) 0.0577(9) Uani 1 1 d . . . . .
H00E H 1.1302 0.8011 0.7388 0.069 Uiso 1 1 calc R U . . .
C00F C 0.6961(4) 0.56359(15) 0.3361(5) 0.0475(7) Uani 1 1 d . . . . .
H00F H 0.7897 0.5537 0.3226 0.057 Uiso 1 1 calc R U . . .
C00G C 0.4254(4) 0.54039(14) 0.2747(5) 0.0437(7) Uani 1 1 d . . . . .
F00H F 1.3128(4) 0.61997(17) 0.8384(9) 0.1050(19) Uani 0.773(8) 1 d D U P A 1
F00I F 1.3158(5) 0.7005(3) 0.9718(8) 0.113(2) Uani 0.773(8) 1 d D U P A 1
C00J C 1.2596(5) 0.6738(3) 0.7969(8) 0.051(3) Uani 0.773(8) 1 d D U P A 1
C00K C 0.7519(5) 0.80823(17) 0.4862(6) 0.0622(9) Uani 1 1 d . . . . .
H00K H 0.6707 0.8354 0.4343 0.075 Uiso 1 1 calc R U . . .
C00L C 0.2882(4) 0.49844(17) 0.1871(6) 0.0558(8) Uani 1 1 d . . . . .
H00A H 0.2585 0.4963 0.0427 0.067 Uiso 1 1 calc R U . . .
H00C H 0.3233 0.4599 0.2420 0.067 Uiso 1 1 calc R U . . .
C00M C 0.9081(5) 0.82763(16) 0.5949(6) 0.0639(10) Uani 1 1 d . . . . .
H00M H 0.9293 0.8673 0.6160 0.077 Uiso 1 1 calc R U . . .
F00J F 1.3191(13) 0.7308(5) 0.848(3) 0.090(5) Uani 0.227(8) 1 d D U P A 2
F0 F 1.3276(17) 0.6513(10) 0.707(3) 0.102(6) Uani 0.227(8) 1 d D U P A 2
F0AA F 1.2942(18) 0.6532(9) 0.971(2) 0.104(6) Uani 0.227(8) 1 d D U P A 2
C0AA C 1.2551(19) 0.6799(9) 0.800(3) 0.09(2) Uani 0.227(8) 1 d D U P A 2


_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
N001 C004 1.388(4) . ?
N001 C009 1.395(4) . ?
N001 C00B 1.377(4) . ?
F002 C00J 1.322(6) . ?
C003 H003 0.9300 . ?
C003 C00C 1.389(4) . ?
C003 C00D 1.391(4) . ?
C004 C005 1.369(5) . ?
C004 C00C 1.470(4) . ?
C005 H005 0.9300 . ?
C005 C006 1.394(5) . ?
C006 C009 1.391(5) . ?
C006 C00J 1.477(6) . ?
C006 C0AA 1.442(17) . ?
C007 H007 0.9300 . ?
C007 C00F 1.381(4) . ?
C007 C00G 1.384(4) . ?
N008 C00A 1.134(5) . ?
C009 C00E 1.409(5) . ?
C00A C00L 1.453(5) . ?
C00B H00B 0.9300 . ?
C00B C00K 1.348(6) . ?
C00C C00F 1.398(5) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.386(5) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.354(6) . ?
C00F H00F 0.9300 . ?
C00G C00L 1.514(4) . ?
F00H C00J 1.319(8) . ?
F00I C00J 1.314(7) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.412(6) . ?
C00L H00A 0.9700 . ?
C00L H00C 0.9700 . ?
C00M H00M 0.9300 . ?
F00J C0AA 1.291(17) . ?
F0 C0AA 1.298(18) . ?
F0AA C0AA 1.295(18) . ?

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
C004 N001 C009 109.0(3) . . ?
C00B N001 C004 129.7(3) . . ?
C00B N001 C009 121.2(3) . . ?
C00C C003 H003 119.4 . . ?
C00C C003 C00D 121.1(3) . . ?
C00D C003 H003 119.4 . . ?
N001 C004 C00C 125.0(3) . . ?
C005 C004 N001 107.2(3) . . ?
C005 C004 C00C 127.7(3) . . ?
C004 C005 H005 125.4 . . ?
C004 C005 C006 109.1(3) . . ?
C006 C005 H005 125.4 . . ?
C005 C006 C00J 125.0(4) . . ?
C005 C006 C0AA 130.6(9) . . ?
C009 C006 C005 107.8(3) . . ?
C009 C006 C00J 127.2(4) . . ?
C009 C006 C0AA 121.6(8) . . ?
C00F C007 H007 119.4 . . ?
C00F C007 C00G 121.2(3) . . ?
C00G C007 H007 119.4 . . ?
N001 C009 C00E 118.2(3) . . ?
C006 C009 N001 106.8(3) . . ?
C006 C009 C00E 134.9(3) . . ?
N008 C00A C00L 179.4(4) . . ?
N001 C00B H00B 120.2 . . ?
C00K C00B N001 119.6(3) . . ?
C00K C00B H00B 120.2 . . ?
C003 C00C C004 124.0(3) . . ?
C003 C00C C00F 117.7(3) . . ?
C00F C00C C004 118.1(3) . . ?
C003 C00D H00D 119.6 . . ?
C00G C00D C003 120.7(3) . . ?
C00G C00D H00D 119.6 . . ?
C009 C00E H00E 119.9 . . ?
C00M C00E C009 120.2(3) . . ?
C00M C00E H00E 119.9 . . ?
C007 C00F C00C 120.9(3) . . ?
C007 C00F H00F 119.5 . . ?
C00C C00F H00F 119.5 . . ?
C007 C00G C00D 118.4(3) . . ?
C007 C00G C00L 118.7(3) . . ?
C00D C00G C00L 123.0(3) . . ?
F002 C00J C006 113.8(4) . . ?
F002 C00J F00H 103.8(6) . . ?
F002 C00J F00I 105.6(5) . . ?
F00H C00J C006 113.9(4) . . ?
F00H C00J F00I 104.3(5) . . ?
F00I C00J C006 114.3(5) . . ?
C00B C00K H00K 119.6 . . ?
C00B C00K C00M 120.8(4) . . ?
C00M C00K H00K 119.6 . . ?
C00A C00L C00G 114.6(3) . . ?
C00A C00L H00A 108.6 . . ?
C00A C00L H00C 108.6 . . ?
C00G C00L H00A 108.6 . . ?
C00G C00L H00C 108.6 . . ?
H00A C00L H00C 107.6 . . ?
C00E C00M C00K 119.8(3) . . ?
C00E C00M H00M 120.1 . . ?
C00K C00M H00M 120.1 . . ?
F00J C0AA C006 117.2(15) . . ?
F0 C0AA C006 110.8(14) . . ?
F0 C0AA F00J 108.7(18) . . ?
F0 C0AA F0AA 104.4(18) . . ?
F0AA C0AA C006 110.5(15) . . ?
F0AA C0AA F00J 104.3(17) . . ?

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
N001 C004 C005 C006 1.3(4) . . . . ?
N001 C004 C00C C003 -38.9(5) . . . . ?
N001 C004 C00C C00F 146.5(3) . . . . ?
N001 C009 C00E C00M -1.2(5) . . . . ?
N001 C00B C00K C00M 1.0(6) . . . . ?
C003 C00C C00F C007 -0.3(5) . . . . ?
C003 C00D C00G C007 -0.3(5) . . . . ?
C003 C00D C00G C00L 179.4(3) . . . . ?
C004 N001 C009 C006 0.4(3) . . . . ?
C004 N001 C009 C00E -179.5(3) . . . . ?
C004 N001 C00B C00K -179.8(3) . . . . ?
C004 C005 C006 C009 -1.1(4) . . . . ?
C004 C005 C006 C00J -179.5(4) . . . . ?
C004 C005 C006 C0AA 178.6(11) . . . . ?
C004 C00C C00F C007 174.7(3) . . . . ?
C005 C004 C00C C003 140.2(4) . . . . ?
C005 C004 C00C C00F -34.5(5) . . . . ?
C005 C006 C009 N001 0.4(4) . . . . ?
C005 C006 C009 C00E -179.8(4) . . . . ?
C005 C006 C00J F002 112.0(7) . . . . ?
C005 C006 C00J F00H -6.8(7) . . . . ?
C005 C006 C00J F00I -126.5(7) . . . . ?
C005 C006 C0AA F00J 179.4(13) . . . . ?
C005 C006 C0AA F0 54(2) . . . . ?
C005 C006 C0AA F0AA -61(2) . . . . ?
C006 C009 C00E C00M 179.0(4) . . . . ?
C007 C00G C00L C00A 174.4(3) . . . . ?
C009 N001 C004 C005 -1.0(3) . . . . ?
C009 N001 C004 C00C 178.2(3) . . . . ?
C009 N001 C00B C00K -3.0(5) . . . . ?
C009 C006 C00J F002 -66.2(8) . . . . ?
C009 C006 C00J F00H 175.1(5) . . . . ?
C009 C006 C00J F00I 55.3(7) . . . . ?
C009 C006 C0AA F00J -1(2) . . . . ?
C009 C006 C0AA F0 -126.6(16) . . . . ?
C009 C006 C0AA F0AA 118.2(16) . . . . ?
C009 C00E C00M C00K -0.7(6) . . . . ?
C00B N001 C004 C005 176.1(3) . . . . ?
C00B N001 C004 C00C -4.7(5) . . . . ?
C00B N001 C009 C006 -177.0(3) . . . . ?
C00B N001 C009 C00E 3.1(5) . . . . ?
C00B C00K C00M C00E 0.9(6) . . . . ?
C00C C003 C00D C00G 1.3(5) . . . . ?
C00C C004 C005 C006 -177.9(3) . . . . ?
C00D C003 C00C C004 -175.6(3) . . . . ?
C00D C003 C00C C00F -1.0(5) . . . . ?
C00D C00G C00L C00A -5.3(5) . . . . ?
C00F C007 C00G C00D -0.9(5) . . . . ?
C00F C007 C00G C00L 179.3(3) . . . . ?
C00G C007 C00F C00C 1.2(5) . . . . ?
C00J C006 C009 N001 178.8(4) . . . . ?
C00J C006 C009 C00E -1.4(7) . . . . ?
C0AA C006 C009 N001 -179.3(10) . . . . ?
C0AA C006 C009 C00E 0.5(11) . . . . ?

_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 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.479
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.853(2)
2 0.147(2)

