# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2152682'
loop_
_audit_author_name
_audit_author_address
'Sisi Jiang'
;Zhejiang University
China
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 F12 N2 O8 Zn2'
_chemical_formula_sum            'C26 H16 F12 N2 O8 Zn2'
_chemical_formula_weight         843.15
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   15.4464(11)
_cell_length_b                   15.4464(11)
_cell_length_c                   9.6932(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2312.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8658
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      63.382
_cell_measurement_theta_min      4.686
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1377 before and 0.1199 after correction.
The Ratio of minimum to maximum transmission is 0.7201.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2808
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.383
_diffrn_reflns_theta_min         4.686
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2221
_reflns_number_total             2808
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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  (Sheldrick, 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.091
_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     140
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.087
_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)+(0.1115P)²+0.0535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.556(3)
 0.444(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 N2-C7 \\sim N2-C9
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C6 \\sim C8: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C7 \\sim C9: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C8(0.375) H8A(0.375) H8B(0.375) C7(0.375) H7A(0.375) H7B(0.375)
 C6(0.375) H6A(0.375) H6B(0.375) C9(0.375) H9A(0.375) H9B(0.375)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B), C9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_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
Zn2 Zn 0.750000 0.750000 0.65399(6) 0.0172(2) Uani 1 4 d S T P . .
Zn1 Zn 0.750000 0.750000 0.34226(6) 0.0175(2) Uani 1 4 d S T P A .
O2 O 0.66724(19) 0.65137(18) 0.3832(2) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.750000 0.750000 0.1315(4) 0.0209(8) Uani 1 4 d S T P . .
O1 O 0.6558(2) 0.66103(19) 0.61265(19) 0.0364(5) Uani 1 1 d . . . . .
N2 N 0.750000 0.750000 -0.1358(4) 0.0199(8) Uani 1 4 d DS T P . .
C3 C 0.4932(2) 0.5779(2) 0.5673(3) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.487967 0.631846 0.613556 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5762(2) 0.4802(2) 0.4306(3) 0.0318(7) Uani 1 1 d . . . . .
C2 C 0.5692(3) 0.5581(3) 0.4989(2) 0.0274(8) Uani 1 1 d . . . . .
F2 F 0.66383(19) 0.36619(16) 0.3470(4) 0.0828(12) Uani 1 1 d . . . . .
F3 F 0.72886(15) 0.47884(17) 0.4266(3) 0.0652(8) Uani 1 1 d . . . . .
C1 C 0.6380(3) 0.6297(3) 0.4988(3) 0.0270(6) Uani 1 1 d . . . . .
F1 F 0.66502(19) 0.48489(19) 0.2316(3) 0.0761(9) Uani 1 1 d . . . . .
C5 C 0.6580(3) 0.4531(2) 0.3595(4) 0.0494(10) Uani 1 1 d . . . . .
C8 C 0.6745(7) 0.7997(9) 0.0761(8) 0.042(2) Uani 0.375 1 d . U P A 1
H8A H 0.675772 0.859544 0.112731 0.050 Uiso 0.375 1 calc R U P A 1
H8B H 0.619923 0.772161 0.106965 0.050 Uiso 0.375 1 calc R U P A 1
C7 C 0.6589(6) 0.7326(8) -0.0827(8) 0.0392(19) Uani 0.375 1 d D U P A 2
H7A H 0.637703 0.677008 -0.120660 0.047 Uiso 0.375 1 calc R U P A 2
H7B H 0.619604 0.779093 -0.114476 0.047 Uiso 0.375 1 calc R U P A 2
C6 C 0.6580(7) 0.7286(9) 0.0785(8) 0.042(2) Uani 0.375 1 d . U P A 2
H6A H 0.615818 0.770884 0.115593 0.050 Uiso 0.375 1 calc R U P A 2
H6B H 0.640670 0.670011 0.109588 0.050 Uiso 0.375 1 calc R U P A 2
C9 C 0.6771(6) 0.8021(8) -0.0812(8) 0.0390(19) Uani 0.375 1 d D U P A 1
H9A H 0.621867 0.779363 -0.118254 0.047 Uiso 0.375 1 calc R U P A 1
H9B H 0.683274 0.862843 -0.112406 0.047 Uiso 0.375 1 calc R U P A 1


_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
Zn2 Zn1 3.0216(9) . ?
Zn2 O1 2.041(2) 3_655 ?
Zn2 O1 2.041(2) 2_665 ?
Zn2 O1 2.041(2) 4_565 ?
Zn2 O1 2.041(2) . ?
Zn2 N2 2.037(4) 1_556 ?
Zn1 O2 2.028(2) 3_655 ?
Zn1 O2 2.028(2) 2_665 ?
Zn1 O2 2.028(2) 4_565 ?
Zn1 O2 2.028(2) . ?
Zn1 N1 2.042(4) . ?
O2 C1 1.254(3) . ?
N1 C8 1.497(9) 2_665 ?
N1 C8 1.497(9) 3_655 ?
N1 C8 1.497(9) . ?
N1 C8 1.497(9) 4_565 ?
N1 C6 1.547(10) 3_655 ?
N1 C6 1.547(10) . ?
N1 C6 1.547(10) 2_665 ?
N1 C6 1.547(10) 4_565 ?
O1 C1 1.236(3) . ?
N2 C7 1.522(9) . ?
N2 C7 1.522(9) 2_665 ?
N2 C7 1.522(9) 4_565 ?
N2 C7 1.522(9) 3_655 ?
N2 C9 1.483(8) 2_665 ?
N2 C9 1.483(8) . ?
N2 C9 1.483(8) 3_655 ?
N2 C9 1.483(8) 4_565 ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) 5_666 ?
C3 C2 1.383(6) . ?
C4 C2 1.378(6) . ?
C4 C5 1.499(5) . ?
C2 C1 1.533(4) . ?
F2 C5 1.351(4) . ?
F3 C5 1.334(5) . ?
F1 C5 1.338(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.564(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 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
O1 Zn2 Zn1 78.68(6) 2_665 . ?
O1 Zn2 Zn1 78.68(6) 3_655 . ?
O1 Zn2 Zn1 78.68(6) . . ?
O1 Zn2 Zn1 78.68(6) 4_565 . ?
O1 Zn2 O1 87.79(2) 2_665 3_655 ?
O1 Zn2 O1 87.79(2) 2_665 4_565 ?
O1 Zn2 O1 87.79(2) . 3_655 ?
O1 Zn2 O1 157.36(11) . 2_665 ?
O1 Zn2 O1 87.79(2) . 4_565 ?
O1 Zn2 O1 157.36(11) 4_565 3_655 ?
N2 Zn2 Zn1 180.0 1_556 . ?
N2 Zn2 O1 101.32(6) 1_556 2_665 ?
N2 Zn2 O1 101.32(6) 1_556 4_565 ?
N2 Zn2 O1 101.32(6) 1_556 3_655 ?
N2 Zn2 O1 101.32(6) 1_556 . ?
O2 Zn1 Zn2 78.71(6) 2_665 . ?
O2 Zn1 Zn2 78.71(6) . . ?
O2 Zn1 Zn2 78.71(6) 3_655 . ?
O2 Zn1 Zn2 78.71(6) 4_565 . ?
O2 Zn1 O2 87.80(2) 2_665 4_565 ?
O2 Zn1 O2 87.80(2) . 4_565 ?
O2 Zn1 O2 157.42(13) 3_655 4_565 ?
O2 Zn1 O2 87.80(2) . 3_655 ?
O2 Zn1 O2 157.42(13) . 2_665 ?
O2 Zn1 O2 87.80(3) 2_665 3_655 ?
O2 Zn1 N1 101.29(6) 2_665 . ?
O2 Zn1 N1 101.29(6) 3_655 . ?
O2 Zn1 N1 101.29(6) . . ?
O2 Zn1 N1 101.29(6) 4_565 . ?
N1 Zn1 Zn2 180.0 . . ?
C1 O2 Zn1 127.1(2) . . ?
C8 N1 Zn1 111.0(3) . . ?
C8 N1 Zn1 111.0(3) 4_565 . ?
C8 N1 Zn1 111.0(3) 3_655 . ?
C8 N1 Zn1 111.0(3) 2_665 . ?
C8 N1 C8 82.6(2) 4_565 . ?
C8 N1 C8 82.6(2) 3_655 2_665 ?
C8 N1 C8 82.6(2) 3_655 . ?
C8 N1 C8 137.9(7) 3_655 4_565 ?
C8 N1 C8 137.9(7) . 2_665 ?
C8 N1 C8 82.6(2) 4_565 2_665 ?
C8 N1 C6 43.5(6) 3_655 3_655 ?
C8 N1 C6 40.8(6) 2_665 3_655 ?
C8 N1 C6 119.2(5) . 2_665 ?
C8 N1 C6 121.3(5) . 3_655 ?
C8 N1 C6 43.5(6) 2_665 2_665 ?
C8 N1 C6 121.3(5) 3_655 2_665 ?
C8 N1 C6 119.2(5) 3_655 4_565 ?
C8 N1 C6 40.8(6) 4_565 2_665 ?
C8 N1 C6 40.8(6) . 4_565 ?
C8 N1 C6 119.2(5) 4_565 3_655 ?
C8 N1 C6 121.3(5) 2_665 4_565 ?
C8 N1 C6 43.5(6) 4_565 4_565 ?
C6 N1 Zn1 109.4(4) 3_655 . ?
C6 N1 Zn1 109.4(4) 2_665 . ?
C6 N1 Zn1 109.4(4) . . ?
C6 N1 Zn1 109.4(4) 4_565 . ?
C6 N1 C6 83.7(2) 3_655 2_665 ?
C6 N1 C6 83.7(2) 3_655 . ?
C6 N1 C6 141.2(7) 2_665 . ?
C6 N1 C6 83.7(2) 4_565 . ?
C1 O1 Zn2 126.7(2) . . ?
C7 N2 C7 83.4(2) 4_565 . ?
C9 N2 Zn2 110.9(3) 3_655 1_554 ?
C9 N2 Zn2 110.9(3) 4_565 1_554 ?
C9 N2 Zn2 110.9(3) 2_665 1_554 ?
C9 N2 Zn2 110.9(3) . 1_554 ?
C9 N2 C7 119.0(5) 4_565 3_655 ?
C9 N2 C7 40.8(6) . 4_565 ?
C9 N2 C7 43.3(6) 2_665 2_665 ?
C9 N2 C7 43.3(6) 4_565 4_565 ?
C9 N2 C7 119.0(5) 3_655 4_565 ?
C9 N2 C7 119.0(5) . 2_665 ?
C9 N2 C7 40.8(6) 2_665 3_655 ?
C9 N2 C7 43.3(6) 3_655 3_655 ?
C9 N2 C7 121.0(5) 2_665 4_565 ?
C9 N2 C7 121.0(5) 3_655 2_665 ?
C9 N2 C7 121.0(5) . 3_655 ?
C9 N2 C7 40.8(6) 4_565 2_665 ?
C9 N2 C9 82.7(2) 4_565 2_665 ?
C9 N2 C9 82.7(2) 4_565 . ?
C9 N2 C9 138.1(6) . 2_665 ?
C9 N2 C9 82.7(2) 3_655 . ?
C9 N2 C9 82.7(2) 3_655 2_665 ?
C9 N2 C9 138.1(6) 4_565 3_655 ?
C4 C3 H3 119.4 5_666 . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . 5_666 ?
C3 C4 C5 118.3(3) 5_666 . ?
C2 C4 C3 119.6(3) . 5_666 ?
C2 C4 C5 122.0(3) . . ?
C3 C2 C1 115.5(4) . . ?
C4 C2 C3 119.3(3) . . ?
C4 C2 C1 125.1(4) . . ?
O2 C1 C2 116.3(2) . . ?
O1 C1 O2 127.8(3) . . ?
O1 C1 C2 115.9(2) . . ?
F2 C5 C4 112.0(3) . . ?
F3 C5 C4 112.6(3) . . ?
F3 C5 F2 106.5(4) . . ?
F3 C5 F1 106.0(3) . . ?
F1 C5 C4 113.1(4) . . ?
F1 C5 F2 106.0(4) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C9 110.5(6) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C6 110.7(6) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
N1 C6 C7 108.3(6) . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N2 C9 C8 111.3(6) . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?

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
Zn2 O1 C1 O2 -7.7(9) . . . . ?
Zn2 O1 C1 C2 174.9(3) . . . . ?
Zn2 N2 C7 C6 177.7(7) 1_554 . . . ?
Zn2 N2 C9 C8 177.8(8) 1_554 . . . ?
Zn1 O2 C1 O1 -3.3(9) . . . . ?
Zn1 O2 C1 C2 174.1(3) . . . . ?
Zn1 N1 C8 C9 177.9(8) . . . . ?
Zn1 N1 C6 C7 177.8(7) . . . . ?
N1 C8 C9 N2 3.8(14) . . . . ?
N2 C7 C6 N1 3.8(12) . . . . ?
C3 C4 C2 C3 -0.7(6) 5_666 . . . ?
C3 C4 C2 C1 -176.6(4) 5_666 . . . ?
C3 C4 C5 F2 -20.8(6) 5_666 . . . ?
C3 C4 C5 F3 -140.9(4) 5_666 . . . ?
C3 C4 C5 F1 98.9(4) 5_666 . . . ?
C3 C2 C1 O2 -126.8(4) . . . . ?
C3 C2 C1 O1 50.9(6) . . . . ?
C4 C3 C2 C4 0.7(6) 5_666 . . . ?
C4 C3 C2 C1 177.0(3) 5_666 . . . ?
C4 C2 C1 O2 49.2(7) . . . . ?
C4 C2 C1 O1 -133.1(5) . . . . ?
C2 C4 C5 F2 155.9(4) . . . . ?
C2 C4 C5 F3 35.9(5) . . . . ?
C2 C4 C5 F1 -84.3(4) . . . . ?
C5 C4 C2 C3 -177.4(3) . . . . ?
C5 C4 C2 C1 6.7(6) . . . . ?
C8 N1 C8 C9 68.1(9) 4_565 . . . ?
C8 N1 C8 C9 -2.1(8) 2_665 . . . ?
C8 N1 C8 C9 -72.4(8) 3_655 . . . ?
C7 N2 C7 C6 69.0(8) 3_655 . . . ?
C7 N2 C7 C6 -73.6(8) 4_565 . . . ?
C7 N2 C7 C6 -2.3(7) 2_665 . . . ?
C6 N1 C6 C7 69.4(8) 4_565 . . . ?
C6 N1 C6 C7 -73.8(8) 3_655 . . . ?
C6 N1 C6 C7 -2.2(7) 2_665 . . . ?
C9 N2 C9 C8 -2.2(8) 2_665 . . . ?
C9 N2 C9 C8 -72.5(9) 4_565 . . . ?
C9 N2 C9 C8 68.2(8) 3_655 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.000 1035 263 ' '
2 0.250 0.750 0.500 6 0 ' '
3 0.750 0.250 0.500 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.556(3)
2 0.444(3)

