# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_mk_1
_database_code_depnum_ccdc_archive 'CCDC 2086024'
loop_
_audit_author_name
_audit_author_address
'Gareth Owen Lloyd'
;University of Lincoln
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N4 O2 S, 2(C2 F3 O2), 2(C2 H F3 O2)'
_chemical_formula_sum            'C32 H18 F12 N4 O10 S'
_chemical_formula_weight         878.56
_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'
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'
S S 0.1246 0.1234 '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'

_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        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.14670(10)
_cell_length_b                   21.3962(3)
_cell_length_c                   20.1733(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.509(2)
_cell_angle_gamma                90
_cell_volume                     3516.24(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5190
_cell_measurement_theta_min      4.1110
_cell_measurement_theta_max      71.7190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.781
_oxdiff_exptl_absorpt_empirical_full_max 1.658
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.948
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71065
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5767
_reflns_number_total             6738
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.035
_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)+(0.0795P)²+2.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: C1C(0.5) O9(0.5) H9(0.5) F10(0.5) O10(0.5) F11(0.5) F12(0.5)
 C31(0.5) F7(0.5) O7(0.5) F8(0.5) O8(0.5) F9(0.5) C29(0.5) C30(0.5) F7A(0.5)
 O7A(0.5) F8A(0.5) O8A(0.5) F9A(0.5) C29A(0.5) C30A(0.5) O9A(0.5) H9A(0.5)
 F10A(0.5) O10A(0.5) F11A(0.5) F12A(0.5) C31A(0.5) C32A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4A), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23)
3.b Tetrahedral OH refined with riding coordinates:
 O9(H9), O5(H5A), O9A(H9A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2)

One half of the trifluoroacetate:trifluoroacetic acid pairs is disordered. 
Refinement without the disorder resulted in an R factor at least 3% higher. 
The rotation of the trifluoromethyl group alone only improved the refinement
 a little and resulted in poor geometric shape to the molecule. 
It was therefore decide to model the whole molecule as disorder. 
The refinement was stable and a free variable gave the disorder as
 approximately 50:50. The occupancy was then fixed to this exactly.
The majority of the minor CIFCHECK alerts are associated with this disorder.
;
_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
S1 S 0.82527(6) 0.22492(3) 0.39457(2) 0.02785(15) Uani 1 1 d . . . . .
O1 O 0.5294(2) 0.31715(8) 0.02905(7) 0.0288(3) Uani 1 1 d . . . . .
H1A H 0.585111 0.343804 0.010635 0.043 Uiso 1 1 calc GR . . . .
N1 N 0.5631(2) 0.33217(8) 0.23025(8) 0.0210(3) Uani 1 1 d . . . . .
H1 H 0.574218 0.334765 0.272591 0.025 Uiso 1 1 calc R . . . .
C1 C 0.4010(2) 0.23825(10) 0.24525(10) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.4625(2) 0.19518(8) 0.75591(7) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.481240 0.162825 0.776394 0.043 Uiso 1 1 calc GR . . . .
N2 N 0.7016(2) 0.22569(9) 0.33196(8) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.4785(2) 0.28250(9) 0.20394(9) 0.0196(4) Uani 1 1 d . . . . .
N3 N 0.7029(2) 0.24187(9) 0.45456(8) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.4655(2) 0.27744(10) 0.13404(9) 0.0204(4) Uani 1 1 d . . . . .
N4 N 0.5215(2) 0.16999(9) 0.55774(8) 0.0269(4) Uani 1 1 d . . . . .
H4A H 0.528041 0.163422 0.515784 0.032 Uiso 1 1 calc R . . . .
C4 C 0.3783(3) 0.22711(11) 0.10598(10) 0.0277(5) Uani 1 1 d . . . . .
H4 H 0.371340 0.222834 0.060169 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3041(3) 0.18465(13) 0.14612(11) 0.0347(5) Uani 1 1 d . . . . .
H5 H 0.246002 0.151500 0.127524 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3147(3) 0.19055(12) 0.21568(11) 0.0321(5) Uani 1 1 d . . . . .
H6 H 0.261841 0.161378 0.242184 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6288(3) 0.37652(10) 0.19254(11) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.682114 0.409933 0.212861 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6200(3) 0.37444(10) 0.12414(11) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.666600 0.405946 0.098706 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5406(2) 0.32449(10) 0.09421(10) 0.0230(4) Uani 1 1 d . . . . .
C10 C 0.4043(2) 0.24529(10) 0.31869(10) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.2654(3) 0.25851(12) 0.35318(10) 0.0278(5) Uani 1 1 d . . . . .
H11 H 0.166695 0.262394 0.330045 0.033 Uiso 1 1 calc R . . . .
C12 C 0.2656(3) 0.26664(11) 0.42344(10) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.167068 0.275587 0.444330 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4050(2) 0.26176(9) 0.46104(10) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.5531(2) 0.24817(9) 0.42669(9) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.5527(2) 0.23938(9) 0.35630(9) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.3994(2) 0.27147(10) 0.53402(10) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.3302(3) 0.32511(10) 0.55909(10) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.293937 0.355916 0.529916 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3128(3) 0.33453(11) 0.62787(11) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.265911 0.371315 0.643344 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3641(3) 0.29007(11) 0.67184(10) 0.0248(4) Uani 1 1 d . . . . .
H19 H 0.350994 0.296192 0.717127 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4376(2) 0.23453(10) 0.64809(10) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.4551(2) 0.22547(9) 0.57938(10) 0.0209(4) Uani 1 1 d . . . . .
C22 C 0.5760(3) 0.12608(11) 0.59931(12) 0.0334(5) Uani 1 1 d . . . . .
H22 H 0.623523 0.090058 0.582229 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5635(3) 0.13285(11) 0.66722(11) 0.0319(5) Uani 1 1 d . . . . .
H23 H 0.603828 0.102118 0.695620 0.038 Uiso 1 1 calc R . . . .
C24 C 0.4901(3) 0.18611(10) 0.69230(10) 0.0246(4) Uani 1 1 d . . . . .
F1 F 0.6902(2) 0.40486(12) 0.48098(9) 0.0655(6) Uani 1 1 d . . . . .
F2 F 0.9472(2) 0.38641(12) 0.47822(9) 0.0681(6) Uani 1 1 d . . . . .
F3 F 0.8550(3) 0.47539(10) 0.44680(10) 0.0637(5) Uani 1 1 d . . . . .
O3 O 0.6772(2) 0.37111(8) 0.35549(8) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.9450(3) 0.39240(11) 0.34271(10) 0.0509(5) Uani 1 1 d . . . . .
C25 C 0.8101(3) 0.39008(12) 0.37424(12) 0.0342(5) Uani 1 1 d . . . . .
C26 C 0.8245(3) 0.41451(14) 0.44616(13) 0.0417(6) Uani 1 1 d . . . . .
C1C C 0.8865(10) -0.0482(4) 0.6071(6) 0.0429(18) Uani 0.5 1 d . . P A -1
O9 O 0.6783(6) -0.00437(19) 0.5391(2) 0.0405(9) Uani 0.5 1 d . . P A -1
H9 H 0.623728 -0.008998 0.505107 0.061 Uiso 0.5 1 calc R . P A -1
F10 F 0.8595(8) -0.0017(2) 0.6500(2) 0.0773(14) Uani 0.5 1 d . . P A -1
O10 O 0.7595(6) -0.1022(3) 0.5191(3) 0.0341(11) Uani 0.5 1 d . . P A -1
F11 F 1.0328(5) -0.0372(3) 0.5822(3) 0.0875(16) Uani 0.5 1 d . . P A -1
F12 F 0.8932(17) -0.1040(5) 0.6519(6) 0.155(6) Uani 0.5 1 d . . P A -1
C31 C 0.7605(9) -0.0526(4) 0.5500(4) 0.0298(14) Uani 0.5 1 d . . P A -1
F4 F 0.5715(2) 0.49342(9) 0.30094(11) 0.0590(5) Uani 1 1 d . . . . .
F5 F 0.3829(3) 0.56060(9) 0.31285(16) 0.0857(8) Uani 1 1 d . . . . .
O5 O 0.1933(4) 0.46409(18) 0.37035(17) 0.1077(15) Uani 1 1 d . . . . .
H5A H 0.141152 0.431602 0.374821 0.162 Uiso 1 1 calc R . . . .
F6 F 0.4869(3) 0.51396(13) 0.39741(12) 0.0824(8) Uani 1 1 d . . . . .
O6 O 0.3126(2) 0.41756(9) 0.28512(10) 0.0438(4) Uani 1 1 d . . . . .
C27 C 0.3068(4) 0.45576(14) 0.32753(15) 0.0452(6) Uani 1 1 d . . . . .
C28 C 0.4391(4) 0.50629(14) 0.33526(17) 0.0481(7) Uani 1 1 d . . . . .
F7 F 0.5947(7) 0.0004(3) 0.2954(5) 0.056(2) Uani 0.5 1 d . . P B -1
O7 O 0.5673(9) 0.1020(4) 0.4241(4) 0.0371(14) Uani 0.5 1 d . . P B -1
F8 F 0.5226(5) 0.10046(16) 0.29062(19) 0.0479(8) Uani 0.5 1 d . . P B -1
O8 O 0.6162(6) -0.0010(2) 0.4171(2) 0.0392(10) Uani 0.5 1 d . . P B -1
F9 F 0.7631(11) 0.0751(6) 0.3028(6) 0.081(3) Uani 0.5 1 d . . P B -1
C29 C 0.5954(11) 0.0543(5) 0.3931(5) 0.0311(19) Uani 0.5 1 d . . P B -1
C30 C 0.614(4) 0.0621(12) 0.3211(14) 0.033(4) Uani 0.5 1 d . . P B -1
F7A F 0.6000(18) 0.0047(6) 0.2992(7) 0.132(5) Uani 0.5 1 d . . P C -2
O7A O 0.6234(8) 0.1051(4) 0.4379(4) 0.0371(14) Uani 0.5 1 d . . P C -2
F8A F 0.4542(6) 0.0809(3) 0.3239(2) 0.0852(17) Uani 0.5 1 d . . P C -2
O8A O 0.7038(9) 0.0053(3) 0.4284(3) 0.0671(18) Uani 0.5 1 d . . P C -2
F9A F 0.7056(15) 0.0893(4) 0.2984(5) 0.090(4) Uani 0.5 1 d . . P C -2
C29A C 0.6450(12) 0.0583(6) 0.4073(5) 0.035(2) Uani 0.5 1 d . . P C -2
C30A C 0.601(4) 0.0502(14) 0.3296(18) 0.044(5) Uani 0.5 1 d . . P C -2
O9A O 0.7831(9) 0.0048(3) 0.5467(2) 0.0667(16) Uani 0.5 1 d . . P D -2
H9A H 0.754439 0.004034 0.507653 0.100 Uiso 0.5 1 calc R . P D -2
F10A F 0.8928(5) -0.1030(3) 0.6489(4) 0.0513(19) Uani 0.5 1 d . . P D -2
O10A O 0.8292(11) -0.0964(4) 0.5319(4) 0.074(2) Uani 0.5 1 d . . P D -2
F11A F 0.9964(7) -0.0167(3) 0.6534(3) 0.0929(18) Uani 0.5 1 d . . P D -2
F12A F 0.7503(7) -0.0242(3) 0.6734(2) 0.0844(15) Uani 0.5 1 d . . P D -2
C31A C 0.8271(13) -0.0485(4) 0.5643(4) 0.0404(18) Uani 0.5 1 d . . P D -2
C32A C 0.8719(10) -0.0519(4) 0.6376(5) 0.0441(19) Uani 0.5 1 d . . P D -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
S1 N2 1.6090(17) . ?
S1 N3 1.6161(17) . ?
O1 C9 1.326(2) . ?
N1 C2 1.371(3) . ?
N1 C7 1.331(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.373(3) . ?
C1 C10 1.489(3) . ?
O2 C24 1.319(3) . ?
N2 C15 1.345(3) . ?
C2 C3 1.417(3) . ?
N3 C14 1.346(3) . ?
C3 C4 1.406(3) . ?
C3 C9 1.429(3) . ?
N4 C21 1.377(3) . ?
N4 C22 1.333(3) . ?
C4 C5 1.362(3) . ?
C5 C6 1.411(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.385(3) . ?
C10 C11 1.363(3) . ?
C10 C15 1.427(3) . ?
C11 C12 1.428(3) . ?
C12 C13 1.364(3) . ?
C13 C14 1.427(3) . ?
C13 C16 1.488(3) . ?
C14 C15 1.432(3) . ?
C16 C17 1.377(3) . ?
C16 C21 1.416(3) . ?
C17 C18 1.410(3) . ?
C18 C19 1.364(3) . ?
C19 C20 1.416(3) . ?
C20 C21 1.408(3) . ?
C20 C24 1.430(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.385(3) . ?
F1 C26 1.322(3) . ?
F2 C26 1.330(3) . ?
F3 C26 1.326(4) . ?
O3 C25 1.213(3) . ?
O4 C25 1.276(3) . ?
C25 C26 1.546(3) . ?
C1C F10 1.339(10) . ?
C1C F11 1.318(10) . ?
C1C F12 1.499(14) . ?
C1C C31 1.538(10) . ?
O9 C31 1.248(10) . ?
O10 C31 1.231(11) . ?
F4 C28 1.316(3) . ?
F5 C28 1.327(4) . ?
O5 C27 1.284(4) . ?
F6 C28 1.320(4) . ?
O6 C27 1.185(3) . ?
C27 C28 1.533(4) . ?
F7 C30 1.43(3) . ?
O7 C29 1.220(15) . ?
F8 C30 1.27(3) . ?
O8 C29 1.289(13) . ?
F9 C30 1.30(3) . ?
C29 C30 1.47(3) . ?
F7A C30A 1.15(4) . ?
O7A C29A 1.192(15) . ?
F8A C30A 1.37(4) . ?
O8A C29A 1.301(13) . ?
F9A C30A 1.36(3) . ?
C29A C30A 1.61(4) . ?
O9A C31A 1.246(10) . ?
F10A C32A 1.129(11) . ?
O10A C31A 1.217(13) . ?
F11A C32A 1.301(10) . ?
F12A C32A 1.366(10) . ?
C31A C32A 1.521(11) . ?

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
N2 S1 N3 101.49(9) . . ?
C7 N1 C2 122.31(17) . . ?
C2 C1 C10 120.96(18) . . ?
C6 C1 C2 118.13(19) . . ?
C6 C1 C10 120.81(19) . . ?
C15 N2 S1 106.04(13) . . ?
N1 C2 C1 121.10(18) . . ?
N1 C2 C3 118.50(18) . . ?
C1 C2 C3 120.37(18) . . ?
C14 N3 S1 105.83(13) . . ?
C2 C3 C9 118.50(18) . . ?
C4 C3 C2 119.47(19) . . ?
C4 C3 C9 122.02(18) . . ?
C22 N4 C21 122.52(18) . . ?
C5 C4 C3 119.79(19) . . ?
C4 C5 C6 120.5(2) . . ?
C1 C6 C5 121.7(2) . . ?
N1 C7 C8 122.0(2) . . ?
C7 C8 C9 118.7(2) . . ?
O1 C9 C3 116.62(19) . . ?
O1 C9 C8 123.44(19) . . ?
C8 C9 C3 119.94(18) . . ?
C11 C10 C1 121.39(18) . . ?
C11 C10 C15 116.75(18) . . ?
C15 C10 C1 121.86(18) . . ?
C10 C11 C12 122.56(18) . . ?
C13 C12 C11 122.43(19) . . ?
C12 C13 C14 116.67(18) . . ?
C12 C13 C16 120.47(18) . . ?
C14 C13 C16 122.85(17) . . ?
N3 C14 C13 125.80(17) . . ?
N3 C14 C15 113.28(17) . . ?
C13 C14 C15 120.92(17) . . ?
N2 C15 C10 125.99(18) . . ?
N2 C15 C14 113.35(17) . . ?
C10 C15 C14 120.66(18) . . ?
C17 C16 C13 119.73(18) . . ?
C17 C16 C21 118.16(18) . . ?
C21 C16 C13 122.02(18) . . ?
C16 C17 C18 121.7(2) . . ?
C19 C18 C17 120.5(2) . . ?
C18 C19 C20 119.56(19) . . ?
C19 C20 C24 121.46(19) . . ?
C21 C20 C19 119.71(19) . . ?
C21 C20 C24 118.80(19) . . ?
N4 C21 C16 121.24(18) . . ?
N4 C21 C20 118.32(18) . . ?
C20 C21 C16 120.39(19) . . ?
N4 C22 C23 121.5(2) . . ?
C22 C23 C24 119.0(2) . . ?
O2 C24 C20 116.6(2) . . ?
O2 C24 C23 123.7(2) . . ?
C23 C24 C20 119.74(19) . . ?
O3 C25 O4 128.9(2) . . ?
O3 C25 C26 117.8(2) . . ?
O4 C25 C26 113.3(2) . . ?
F1 C26 F2 107.1(2) . . ?
F1 C26 F3 107.7(2) . . ?
F1 C26 C25 112.9(2) . . ?
F2 C26 C25 110.7(2) . . ?
F3 C26 F2 107.4(2) . . ?
F3 C26 C25 110.7(2) . . ?
F10 C1C F12 101.9(9) . . ?
F10 C1C C31 114.6(7) . . ?
F11 C1C F10 105.5(7) . . ?
F11 C1C F12 110.1(8) . . ?
F11 C1C C31 109.1(7) . . ?
F12 C1C C31 115.1(8) . . ?
O9 C31 C1C 115.8(7) . . ?
O10 C31 C1C 115.6(7) . . ?
O10 C31 O9 128.5(8) . . ?
O5 C27 C28 110.1(2) . . ?
O6 C27 O5 128.0(3) . . ?
O6 C27 C28 121.9(3) . . ?
F4 C28 F5 106.6(3) . . ?
F4 C28 F6 106.8(3) . . ?
F4 C28 C27 112.2(2) . . ?
F5 C28 C27 110.0(3) . . ?
F6 C28 F5 108.2(3) . . ?
F6 C28 C27 112.7(3) . . ?
O7 C29 O8 126.9(10) . . ?
O7 C29 C30 115.7(14) . . ?
O8 C29 C30 117.3(14) . . ?
F7 C30 C29 104.1(16) . . ?
F8 C30 F7 111.1(17) . . ?
F8 C30 F9 105.6(19) . . ?
F8 C30 C29 119(2) . . ?
F9 C30 F7 101(2) . . ?
F9 C30 C29 114.2(18) . . ?
O7A C29A O8A 128.1(9) . . ?
O7A C29A C30A 124.2(15) . . ?
O8A C29A C30A 107.7(14) . . ?
F7A C30A F8A 111(3) . . ?
F7A C30A F9A 106(3) . . ?
F7A C30A C29A 127(2) . . ?
F8A C30A C29A 103(3) . . ?
F9A C30A F8A 103(2) . . ?
F9A C30A C29A 104(2) . . ?
O9A C31A C32A 112.8(8) . . ?
O10A C31A O9A 128.6(9) . . ?
O10A C31A C32A 118.5(8) . . ?
F10A C32A F11A 113.2(9) . . ?
F10A C32A F12A 114.9(7) . . ?
F10A C32A C31A 106.1(8) . . ?
F11A C32A F12A 100.8(8) . . ?
F11A C32A C31A 113.0(8) . . ?
F12A C32A C31A 108.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
