# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
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data_mo230825a
_database_code_depnum_ccdc_archive 'CCDC 2407478'
loop_
_audit_author_name
_audit_author_address
'peng zhao'
;Central China Normal University
China
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 F3 N3'
_chemical_formula_sum            'C16 H14 F3 N3'
_chemical_formula_weight         305.30
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.52(5)
_cell_length_b                   17.03(3)
_cell_length_c                   15.65(4)
_cell_angle_alpha                90
_cell_angle_beta                 124.81(5)
_cell_angle_gamma                90
_cell_volume                     5803(21)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    220
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.456
_cell_measurement_theta_min      2.995
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0564 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8658.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.398
_diffrn_reflns_theta_min         1.518
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4743
_reflns_number_total             8229
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.018
_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)+(0.0592P)²+2.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-C32 \\sim F9-C32
 with sigma of 0.02
 F5-C32 \\sim F8-C32
 with sigma of 0.02
 F4-C32 \\sim F00F-C32
 with sigma of 0.02
3. Others
 Sof(F00F)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F7)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C13(H13a,H13b), C14(H14a,H14b)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C1(H1),
 C2(H2), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C15(H15a,H15b,H15c)
;
_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
F00F F 0.2051(3) 0.8994(5) 0.0015(7) 0.113(2) Uani 0.499(17) 1 d D . P A 2
F4 F 0.2681(4) 0.8462(5) 0.1202(5) 0.098(2) Uani 0.501(17) 1 d D . P A 1
F5 F 0.2777(6) 0.8329(4) 0.0010(11) 0.116(2) Uani 0.501(17) 1 d D . P A 1
F7 F 0.2022(2) 0.8950(4) -0.0238(7) 0.121(3) Uani 0.501(17) 1 d D . P A 1
F8 F 0.2812(5) 0.8320(6) 0.1033(10) 0.191(5) Uani 0.499(17) 1 d D . P A 2
F9 F 0.2563(6) 0.8591(9) -0.0528(11) 0.138(3) Uani 0.499(17) 1 d D . P A 2
N4 N 0.61883(6) 1.04560(8) 0.58234(11) 0.0544(4) Uani 1 1 d . . . . .
N5 N 0.56477(5) 1.03138(7) 0.48843(10) 0.0437(3) Uani 1 1 d . . . . .
N6 N 0.47657(6) 1.09796(7) 0.34525(10) 0.0475(3) Uani 1 1 d . . . . .
C17 C 0.61893(8) 1.12423(11) 0.58987(15) 0.0619(5) Uani 1 1 d . . . . .
H17 H 0.650691 1.151853 0.646591 0.074 Uiso 1 1 calc R U . . .
C18 C 0.56763(8) 1.16061(10) 0.50584(14) 0.0590(5) Uani 1 1 d . . . . .
H18 H 0.558971 1.214071 0.496254 0.071 Uiso 1 1 calc R U . . .
C19 C 0.53185(7) 1.09959(9) 0.43882(13) 0.0468(4) Uani 1 1 d . . . . .
C20 C 0.45471(7) 1.02819(8) 0.30210(12) 0.0428(3) Uani 1 1 d . . . . .
C21 C 0.39334(7) 1.02615(9) 0.20023(12) 0.0440(3) Uani 1 1 d . . . . .
C22 C 0.37025(8) 1.09272(10) 0.13639(13) 0.0560(4) Uani 1 1 d . . . . .
H22 H 0.393831 1.138191 0.156848 0.067 Uiso 1 1 calc R U . . .
C23 C 0.31251(9) 1.09161(11) 0.04287(14) 0.0661(5) Uani 1 1 d . . . . .
H23 H 0.297998 1.136368 0.001417 0.079 Uiso 1 1 calc R U . . .
C24 C 0.27642(8) 1.02531(11) 0.01056(13) 0.0618(5) Uani 1 1 d . . . . .
H24 H 0.237590 1.025163 -0.051751 0.074 Uiso 1 1 calc R U . . .
C25 C 0.29904(7) 0.95864(10) 0.07270(13) 0.0531(4) Uani 1 1 d . . . . .
C26 C 0.35704(7) 0.95907(9) 0.16660(12) 0.0493(4) Uani 1 1 d . . . . .
H26 H 0.371599 0.913894 0.207227 0.059 Uiso 1 1 calc R U . . .
C27 C 0.48838(7) 0.95759(8) 0.35021(12) 0.0433(3) Uani 1 1 d . . . . .
H27 H 0.471872 0.909844 0.316788 0.052 Uiso 1 1 calc R U . . .
C28 C 0.54410(7) 0.95844(8) 0.44387(12) 0.0417(3) Uani 1 1 d . . . . .
C29 C 0.58455(7) 0.88975(9) 0.50204(12) 0.0477(4) Uani 1 1 d . . . . .
H29A H 0.588954 0.885211 0.567784 0.057 Uiso 1 1 calc R U . . .
H29B H 0.624967 0.899989 0.517591 0.057 Uiso 1 1 calc R U . . .
C30 C 0.56173(8) 0.81197(10) 0.44523(14) 0.0610(5) Uani 1 1 d . . . . .
H30A H 0.558442 0.815462 0.380355 0.073 Uiso 1 1 calc R U . . .
H30B H 0.521043 0.801628 0.428464 0.073 Uiso 1 1 calc R U . . .
C31 C 0.60409(9) 0.74386(11) 0.50937(16) 0.0727(6) Uani 1 1 d . . . . .
H31A H 0.590218 0.696982 0.467868 0.109 Uiso 1 1 calc R U . . .
H31B H 0.603522 0.735998 0.569568 0.109 Uiso 1 1 calc R U . . .
H31C H 0.645179 0.755727 0.531039 0.109 Uiso 1 1 calc R U . . .
C32 C 0.26140(9) 0.88425(13) 0.03745(16) 0.0711(6) Uani 1 1 d D . . . .
F1 F 0.25852(6) 0.72713(9) 0.39535(12) 0.1177(6) Uani 1 1 d . . . . .
F2 F 0.18726(5) 0.67466(8) 0.25385(10) 0.0879(4) Uani 1 1 d . . . . .
F3 F 0.25697(7) 0.73899(9) 0.25847(15) 0.1262(6) Uani 1 1 d . . . . .
N1 N 0.62098(6) 0.58331(8) 0.80649(11) 0.0568(4) Uani 1 1 d . . . . .
N2 N 0.56374(5) 0.56571(7) 0.72142(10) 0.0460(3) Uani 1 1 d . . . . .
N3 N 0.47081(6) 0.62771(7) 0.58271(10) 0.0501(3) Uani 1 1 d . . . . .
C1 C 0.62122(8) 0.66185(11) 0.80631(15) 0.0643(5) Uani 1 1 d . . . . .
H1 H 0.654859 0.691363 0.856427 0.077 Uiso 1 1 calc R U . . .
C2 C 0.56708(8) 0.69554(10) 0.72513(14) 0.0627(5) Uani 1 1 d . . . . .
H2 H 0.558229 0.748725 0.711147 0.075 Uiso 1 1 calc R U . . .
C3 C 0.52912(7) 0.63279(9) 0.66945(12) 0.0478(4) Uani 1 1 d . . . . .
C4 C 0.44774(7) 0.55661(9) 0.54878(12) 0.0444(3) Uani 1 1 d . . . . .
C5 C 0.38312(7) 0.55215(9) 0.45512(12) 0.0458(4) Uani 1 1 d . . . . .
C6 C 0.34577(7) 0.61802(9) 0.42643(12) 0.0491(4) Uani 1 1 d . . . . .
H6 H 0.361441 0.663886 0.465354 0.059 Uiso 1 1 calc R U . . .
C7 C 0.28507(7) 0.61578(10) 0.33984(13) 0.0521(4) Uani 1 1 d . . . . .
C8 C 0.26076(8) 0.54816(11) 0.27984(13) 0.0601(5) Uani 1 1 d . . . . .
H8 H 0.220165 0.546862 0.222147 0.072 Uiso 1 1 calc R U . . .
C9 C 0.29788(8) 0.48308(11) 0.30734(15) 0.0655(5) Uani 1 1 d . . . . .
H9 H 0.282254 0.437691 0.267336 0.079 Uiso 1 1 calc R U . . .
C10 C 0.35832(8) 0.48444(10) 0.39404(13) 0.0560(4) Uani 1 1 d . . . . .
H10 H 0.382606 0.439837 0.411723 0.067 Uiso 1 1 calc R U . . .
C11 C 0.48269(7) 0.48742(9) 0.59950(12) 0.0469(4) Uani 1 1 d . . . . .
H11 H 0.465059 0.438478 0.572785 0.056 Uiso 1 1 calc R U . . .
C12 C 0.54139(7) 0.49157(9) 0.68627(12) 0.0447(3) Uani 1 1 d . . . . .
C13 C 0.58377(7) 0.42464(9) 0.74616(13) 0.0510(4) Uani 1 1 d . . . . .
H13A H 0.592367 0.424203 0.815303 0.061 Uiso 1 1 calc R U . . .
H13B H 0.622296 0.433656 0.753913 0.061 Uiso 1 1 calc R U . . .
C14 C 0.55935(8) 0.34419(9) 0.69691(14) 0.0570(4) Uani 1 1 d . . . . .
H14A H 0.523065 0.332207 0.695307 0.068 Uiso 1 1 calc R U . . .
H14B H 0.547535 0.345154 0.625717 0.068 Uiso 1 1 calc R U . . .
C15 C 0.60712(9) 0.28056(10) 0.75693(16) 0.0693(5) Uani 1 1 d . . . . .
H15A H 0.590217 0.230591 0.724687 0.104 Uiso 1 1 calc R U . . .
H15B H 0.618799 0.279422 0.827376 0.104 Uiso 1 1 calc R U . . .
H15C H 0.642562 0.291428 0.756709 0.104 Uiso 1 1 calc R U . . .
C16 C 0.24674(8) 0.68909(12) 0.31096(16) 0.0662(5) Uani 1 1 d . . . . .


_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
F00F C32 1.287(7) . ?
F4 C32 1.366(7) . ?
F5 C32 1.249(7) . ?
F7 C32 1.304(6) . ?
F8 C32 1.229(7) . ?
F9 C32 1.407(9) . ?
N4 N5 1.367(3) . ?
N4 C17 1.344(3) . ?
N5 C19 1.393(3) . ?
N5 C28 1.376(3) . ?
N6 C19 1.358(3) . ?
N6 C20 1.325(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(3) . ?
C20 C21 1.493(3) . ?
C20 C27 1.429(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(3) . ?
C25 C26 1.394(3) . ?
C25 C32 1.509(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.363(3) . ?
C28 C29 1.494(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.515(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.526(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
F1 C16 1.338(4) . ?
F2 C16 1.318(3) . ?
F3 C16 1.313(3) . ?
N1 N2 1.363(3) . ?
N1 C1 1.337(3) . ?
N2 C3 1.399(3) . ?
N2 C12 1.370(3) . ?
N3 C3 1.358(3) . ?
N3 C4 1.323(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C4 C5 1.491(3) . ?
C4 C11 1.428(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.399(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(3) . ?
C7 C8 1.390(3) . ?
C7 C16 1.507(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.363(3) . ?
C12 C13 1.496(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C17 N4 N5 102.66(14) . . ?
N4 N5 C19 112.98(15) . . ?
N4 N5 C28 125.08(13) . . ?
C28 N5 C19 121.92(18) . . ?
C20 N6 C19 117.18(14) . . ?
N4 C17 H17 122.9 . . ?
N4 C17 C18 114.23(17) . . ?
C18 C17 H17 122.9 . . ?
C17 C18 H18 127.5 . . ?
C17 C18 C19 105.0(2) . . ?
C19 C18 H18 127.5 . . ?
N5 C19 C18 105.2(2) . . ?
N6 C19 N5 122.10(15) . . ?
N6 C19 C18 132.74(17) . . ?
N6 C20 C21 117.26(14) . . ?
N6 C20 C27 121.72(19) . . ?
C27 C20 C21 121.02(14) . . ?
C22 C21 C20 120.61(17) . . ?
C26 C21 C20 121.39(15) . . ?
C26 C21 C22 117.98(19) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.74(19) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.03(18) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 120.61(18) . . ?
C24 C25 C32 119.95(19) . . ?
C26 C25 C32 119.42(17) . . ?
C21 C26 C25 120.83(16) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C20 C27 H27 119.2 . . ?
C28 C27 C20 121.67(15) . . ?
C28 C27 H27 119.2 . . ?
N5 C28 C29 117.27(18) . . ?
C27 C28 N5 115.35(14) . . ?
C27 C28 C29 127.37(15) . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C28 C29 C30 114.81(19) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.4(2) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F00F C32 F9 101.6(5) . . ?
F00F C32 C25 110.6(4) . . ?
F4 C32 C25 110.6(4) . . ?
F5 C32 F4 102.1(6) . . ?
F5 C32 F7 110.4(6) . . ?
F5 C32 C25 115.2(4) . . ?
F7 C32 F4 102.3(5) . . ?
F7 C32 C25 114.8(4) . . ?
F8 C32 F00F 110.2(8) . . ?
F8 C32 F9 111.8(7) . . ?
F8 C32 C25 115.1(4) . . ?
F9 C32 C25 106.7(5) . . ?
C1 N1 N2 102.82(13) . . ?
N1 N2 C3 112.55(16) . . ?
N1 N2 C12 125.47(13) . . ?
C12 N2 C3 121.96(17) . . ?
C4 N3 C3 117.46(14) . . ?
N1 C1 H1 122.8 . . ?
N1 C1 C2 114.34(16) . . ?
C2 C1 H1 122.8 . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.0(2) . . ?
C3 C2 H2 127.5 . . ?
N3 C3 N2 121.60(15) . . ?
N3 C3 C2 133.06(16) . . ?
C2 C3 N2 105.3(2) . . ?
N3 C4 C5 116.73(14) . . ?
N3 C4 C11 121.83(18) . . ?
C11 C4 C5 121.45(15) . . ?
C6 C5 C4 118.92(16) . . ?
C6 C5 C10 118.29(19) . . ?
C10 C5 C4 122.80(16) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.46(17) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C16 118.45(17) . . ?
C8 C7 C6 120.84(17) . . ?
C8 C7 C16 120.69(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.83(19) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.81(19) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.76(18) . . ?
C9 C10 H10 119.6 . . ?
C4 C11 H11 119.3 . . ?
C12 C11 C4 121.38(16) . . ?
C12 C11 H11 119.3 . . ?
N2 C12 C13 116.91(18) . . ?
C11 C12 N2 115.74(14) . . ?
C11 C12 C13 127.35(16) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.70(19) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.44(19) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 C7 111.57(18) . . ?
F2 C16 F1 105.9(2) . . ?
F2 C16 C7 112.96(19) . . ?
F3 C16 F1 106.8(2) . . ?
F3 C16 F2 106.9(2) . . ?
F3 C16 C7 112.3(2) . . ?

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
N4 N5 C19 N6 -179.20(14) . . . . ?
N4 N5 C19 C18 0.14(18) . . . . ?
N4 N5 C28 C27 179.13(14) . . . . ?
N4 N5 C28 C29 -1.2(2) . . . . ?
N4 C17 C18 C19 -0.2(2) . . . . ?
N5 N4 C17 C18 0.3(2) . . . . ?
N5 C28 C29 C30 -175.37(15) . . . . ?
N6 C20 C21 C22 21.9(2) . . . . ?
N6 C20 C21 C26 -156.98(16) . . . . ?
N6 C20 C27 C28 1.3(2) . . . . ?
C17 N4 N5 C19 -0.24(18) . . . . ?
C17 N4 N5 C28 178.37(15) . . . . ?
C17 C18 C19 N5 0.02(19) . . . . ?
C17 C18 C19 N6 179.26(18) . . . . ?
C19 N5 C28 C27 -2.4(2) . . . . ?
C19 N5 C28 C29 177.35(14) . . . . ?
C19 N6 C20 C21 178.78(13) . . . . ?
C19 N6 C20 C27 -1.6(2) . . . . ?
C20 N6 C19 N5 0.0(2) . . . . ?
C20 N6 C19 C18 -179.14(18) . . . . ?
C20 C21 C22 C23 -178.32(16) . . . . ?
C20 C21 C26 C25 178.12(15) . . . . ?
C20 C27 C28 N5 0.7(2) . . . . ?
C20 C27 C28 C29 -178.96(15) . . . . ?
C21 C20 C27 C28 -179.11(14) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C21 C26 C25 -0.8(2) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C23 C24 C25 C32 -177.88(19) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C24 C25 C32 F00F -44.8(5) . . . . ?
C24 C25 C32 F4 -142.9(4) . . . . ?
C24 C25 C32 F5 102.1(8) . . . . ?
C24 C25 C32 F7 -27.8(6) . . . . ?
C24 C25 C32 F8 -170.5(13) . . . . ?
C24 C25 C32 F9 64.9(8) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C26 C25 C32 F00F 136.7(5) . . . . ?
C26 C25 C32 F4 38.6(4) . . . . ?
C26 C25 C32 F5 -76.4(8) . . . . ?
C26 C25 C32 F7 153.7(6) . . . . ?
C26 C25 C32 F8 11.0(13) . . . . ?
C26 C25 C32 F9 -113.6(8) . . . . ?
C27 C20 C21 C22 -157.65(16) . . . . ?
C27 C20 C21 C26 23.4(2) . . . . ?
C27 C28 C29 C30 4.3(2) . . . . ?
C28 N5 C19 N6 2.1(2) . . . . ?
C28 N5 C19 C18 -178.52(14) . . . . ?
C28 C29 C30 C31 -178.68(16) . . . . ?
C32 C25 C26 C21 178.70(17) . . . . ?
N1 N2 C3 N3 -179.99(15) . . . . ?
N1 N2 C3 C2 0.26(19) . . . . ?
N1 N2 C12 C11 179.95(15) . . . . ?
N1 N2 C12 C13 -0.5(2) . . . . ?
N1 C1 C2 C3 0.4(2) . . . . ?
N2 N1 C1 C2 -0.3(2) . . . . ?
N2 C12 C13 C14 -173.35(15) . . . . ?
N3 C4 C5 C6 -17.7(2) . . . . ?
N3 C4 C5 C10 161.93(17) . . . . ?
N3 C4 C11 C12 0.8(3) . . . . ?
C1 N1 N2 C3 -0.01(19) . . . . ?
C1 N1 N2 C12 178.20(16) . . . . ?
C1 C2 C3 N2 -0.4(2) . . . . ?
C1 C2 C3 N3 179.91(19) . . . . ?
C3 N2 C12 C11 -2.0(2) . . . . ?
C3 N2 C12 C13 177.55(15) . . . . ?
C3 N3 C4 C5 178.44(14) . . . . ?
C3 N3 C4 C11 -1.2(2) . . . . ?
C4 N3 C3 N2 -0.1(2) . . . . ?
C4 N3 C3 C2 179.61(19) . . . . ?
C4 C5 C6 C7 -179.55(15) . . . . ?
C4 C5 C10 C9 -179.89(16) . . . . ?
C4 C11 C12 N2 0.8(2) . . . . ?
C4 C11 C12 C13 -178.71(16) . . . . ?
C5 C4 C11 C12 -178.76(15) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C16 -179.05(16) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C16 F1 -38.8(2) . . . . ?
C6 C7 C16 F2 -157.94(18) . . . . ?
C6 C7 C16 F3 81.1(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C7 C16 F1 142.81(19) . . . . ?
C8 C7 C16 F2 23.6(3) . . . . ?
C8 C7 C16 F3 -97.4(3) . . . . ?
C8 C9 C10 C5 -0.5(3) . . . . ?
C10 C5 C6 C7 0.8(2) . . . . ?
C11 C4 C5 C6 161.95(16) . . . . ?
C11 C4 C5 C10 -18.5(2) . . . . ?
C11 C12 C13 C14 6.1(3) . . . . ?
C12 N2 C3 N3 1.7(2) . . . . ?
C12 N2 C3 C2 -178.02(16) . . . . ?
C12 C13 C14 C15 174.86(16) . . . . ?
C16 C7 C8 C9 178.24(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
