# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_bco1_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2477950'
loop_
_audit_author_name
_audit_author_address
'Jun Ying'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-08-02 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2025-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F9 N O3'
_chemical_formula_sum            'C26 H20 F9 N O3'
_chemical_formula_weight         565.43
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   14.7621(17)
_cell_length_b                   10.6048(11)
_cell_length_c                   18.354(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.214(4)
_cell_angle_gamma                90
_cell_volume                     2759.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.253
_cell_measurement_theta_min      2.483
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_correction_T_min  0.530868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1141 before and 0.0674 after correction.
 The Ratio of minimum to maximum transmission is 0.71.
 
For component 2:
 wR2(int) was 0.1882 before and 0.0657 after correction.
 The Ratio of minimum to maximum transmission is 0.71.

Final HKLF 4 output contains 27670 reflections, Rint = 0.0780
 (11733 with I > 3sig(I), Rint = 0.0635)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5482
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3870
_reflns_number_total             5482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_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         0.724
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     683
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.328
_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)+(0.1563P)²+1.7414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F29-C28 \\sim F30-C28 \\sim F31-C28 \\sim F41-C38 \\sim F40-C38 \\sim F39-C38
 with sigma of 0.02
 F23-C22 \\sim F24-C22 \\sim F33-C32 \\sim F34-C32 \\sim F20-C17 \\sim F19-C17
\\sim F18-C17 \\sim F21-C17
 \\sim F37-C35 \\sim F26-C25 \\sim F27-C25 \\sim F36-C35 \\sim F39-C38 \\sim
F40-C38 \\sim F41-C38 \\sim F30-
 C28 \\sim F31-C28 \\sim F29-C28
 with sigma of 0.02
3. Rigid bond restraints
 F18, F21, F33, C17, F34, F36, C14, C32, F41, F37, F40, C35, C38, C16, F20,
 F23, F24, F19, C22, F26, C25, C28, F29, F31, F30, F27, F39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
F18 \\sim F21 \\sim F33 \\sim C17 \\sim F34 \\sim F36 \\sim F39 \\sim C14 \\sim
C32 \\sim F41 \\sim F37 \\sim F40 \\sim C35 \\sim C38 \\sim C16 \\sim F20 \\sim
F23 \\sim F24 \\sim F19 \\sim C22 \\sim F26 \\sim C25 \\sim C28 \\sim F29 \\sim
F31 \\sim F30 \\sim F27: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
5. Others
 Sof(H15C)=Sof(H15D)=Sof(H13C)=Sof(H13D)=Sof(C16)=Sof(H16)=Sof(F20)=Sof(F23)=
 Sof(F24)=Sof(F19)=Sof(C22)=Sof(F26)=Sof(C25)=Sof(C28)=Sof(F29)=Sof(F31)=
 Sof(F30)=Sof(F27)=1-FVAR(1)
 Sof(F18)=Sof(F21)=Sof(F33)=Sof(H15A)=Sof(H15B)=Sof(H13A)=Sof(H13B)=Sof(F34)=
 Sof(F36)=Sof(F39)=Sof(C14)=Sof(H14)=Sof(C32)=Sof(F41)=Sof(F37)=Sof(F40)=
 Sof(C35)=Sof(C38)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C13(H13A,H13B), C13(H13C,H13D)
6.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C7(H7), C48(H48), C8(H8), C10(H10), C45(H45), C47(H47), C9(H9),
 C46(H46)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C52(H52A,H52B,H52C)
;
_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
F18 F 0.2058(10) 0.5396(10) 0.2808(5) 0.0523(18) Uani 0.703(2) 1 d D U P A 1
O51 O 0.63541(15) 0.1620(2) 0.57246(12) 0.0369(5) Uani 1 1 d . . . . .
O12 O 0.32315(15) 0.0588(2) 0.29897(13) 0.0400(6) Uani 1 1 d . . . . .
O50 O 0.59044(16) 0.3344(2) 0.62410(13) 0.0449(6) Uani 1 1 d . . . . .
N4 N 0.47742(17) 0.1099(2) 0.31910(14) 0.0320(6) Uani 1 1 d . . . . .
F21 F 0.23162(18) 0.5076(2) 0.39680(15) 0.0439(7) Uani 0.703(2) 1 d D U P A 1
C1 C 0.4708(2) 0.2455(3) 0.44517(16) 0.0283(6) Uani 1 1 d . . . . .
C3 C 0.3903(2) 0.1251(3) 0.32981(16) 0.0297(6) Uani 1 1 d . . . . .
F33 F 0.0827(3) 0.3272(4) 0.3633(3) 0.0695(12) Uani 0.703(2) 1 d D U P A 1
C44 C 0.3607(2) 0.0827(3) 0.54120(17) 0.0340(7) Uani 1 1 d . . . . .
H44 H 0.382716 0.021755 0.512195 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4800(2) 0.2336(3) 0.51963(16) 0.0285(6) Uani 1 1 d . . . . .
C43 C 0.4030(2) 0.2014(3) 0.55384(15) 0.0293(6) Uani 1 1 d . . . . .
C49 C 0.5737(2) 0.2513(3) 0.57734(16) 0.0309(6) Uani 1 1 d . . . . .
C6 C 0.5514(2) 0.2667(3) 0.41335(16) 0.0296(6) Uani 1 1 d . . . . .
C5 C 0.5521(2) 0.1960(3) 0.34916(16) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.3575(2) 0.3584(3) 0.33152(17) 0.0312(6) Uani 1 1 d . . . . .
H15A H 0.381797 0.436782 0.359425 0.037 Uiso 0.703(2) 1 calc R U P A 1
H15B H 0.374026 0.353777 0.282909 0.037 Uiso 0.703(2) 1 calc R U P A 1
H15C H 0.407634 0.423242 0.344483 0.037 Uiso 0.297(2) 1 calc R U P A 2
H15D H 0.336816 0.342413 0.276186 0.037 Uiso 0.297(2) 1 calc R U P A 2
C2 C 0.38137(19) 0.2352(3) 0.38107(16) 0.0281(6) Uani 1 1 d . . . . .
C7 C 0.6239(2) 0.3537(3) 0.44207(18) 0.0375(7) Uani 1 1 d . . . . .
H7 H 0.622562 0.405315 0.484060 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2813(2) 0.2440(3) 0.39235(17) 0.0319(6) Uani 1 1 d . . . . .
H13A H 0.246466 0.163108 0.384613 0.038 Uiso 0.703(2) 1 calc R U P A 1
H13B H 0.279957 0.283987 0.440774 0.038 Uiso 0.703(2) 1 calc R U P A 1
H13C H 0.234484 0.188617 0.357817 0.038 Uiso 0.297(2) 1 calc R U P A 2
H13D H 0.280454 0.231827 0.445629 0.038 Uiso 0.297(2) 1 calc R U P A 2
C48 C 0.3719(2) 0.2880(3) 0.59881(17) 0.0375(7) Uani 1 1 d . . . . .
H48 H 0.401532 0.368051 0.609343 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1931(2) 0.4444(3) 0.3259(2) 0.0439(7) Uani 1 1 d D U . . .
C8 C 0.6979(2) 0.3651(3) 0.4095(2) 0.0454(8) Uani 1 1 d . . . . .
H8 H 0.747708 0.422864 0.429792 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4915(2) 0.0068(3) 0.27009(18) 0.0430(8) Uani 1 1 d . . . . .
H11A H 0.438339 -0.052074 0.261151 0.064 Uiso 1 1 calc R U . . .
H11B H 0.550181 -0.037786 0.294844 0.064 Uiso 1 1 calc R U . . .
H11C H 0.495386 0.041321 0.221527 0.064 Uiso 1 1 calc R U . . .
F34 F 0.0532(2) 0.3865(4) 0.2460(2) 0.0761(10) Uani 0.703(2) 1 d D U P A 1
C10 C 0.6265(2) 0.2088(3) 0.31645(18) 0.0389(7) Uani 1 1 d . . . . .
H10 H 0.627498 0.160459 0.273081 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2864(2) 0.0534(3) 0.57102(19) 0.0438(8) Uani 1 1 d . . . . .
H45 H 0.257260 -0.027198 0.561815 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2980(2) 0.2577(4) 0.62803(19) 0.0470(9) Uani 1 1 d . . . . .
H47 H 0.276730 0.317476 0.658092 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6986(2) 0.2922(4) 0.3478(2) 0.0459(9) Uani 1 1 d . . . . .
H9 H 0.749830 0.299395 0.326217 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7302(2) 0.1753(3) 0.6225(2) 0.0458(8) Uani 1 1 d . . . . .
H52A H 0.761844 0.245888 0.605404 0.069 Uiso 1 1 calc R U . . .
H52B H 0.765639 0.097430 0.621620 0.069 Uiso 1 1 calc R U . . .
H52C H 0.727043 0.191390 0.674324 0.069 Uiso 1 1 calc R U . . .
F36 F 0.0606(3) 0.6453(3) 0.3133(3) 0.0882(12) Uani 0.703(2) 1 d D U P A 1
C46 C 0.2548(2) 0.1408(4) 0.6139(2) 0.0485(9) Uani 1 1 d . . . . .
H46 H 0.203488 0.121000 0.633684 0.058 Uiso 1 1 calc R U . . .
F39 F -0.1138(3) 0.6201(5) 0.3272(3) 0.1034(14) Uani 0.703(2) 1 d D U P A 1
C14 C 0.2535(3) 0.3323(4) 0.3243(3) 0.0335(9) Uani 0.703(2) 1 d . U P A 1
H14 H 0.225486 0.282237 0.277209 0.040 Uiso 0.703(2) 1 calc R U P A 1
C32 C 0.0933(4) 0.4241(6) 0.3188(4) 0.0578(10) Uani 0.703(2) 1 d D U P A 1
F41 F -0.1031(3) 0.4186(5) 0.3132(3) 0.1095(13) Uani 0.703(2) 1 d D U P A 1
F37 F 0.0539(3) 0.5445(5) 0.4114(3) 0.1038(12) Uani 0.703(2) 1 d D U P A 1
F40 F -0.0947(3) 0.5447(5) 0.2277(3) 0.1157(14) Uani 0.703(2) 1 d D U P A 1
C35 C 0.0342(5) 0.5365(7) 0.3339(4) 0.0729(10) Uani 0.703(2) 1 d D U P A 1
C38 C -0.0705(5) 0.5258(7) 0.3032(5) 0.0896(12) Uani 0.703(2) 1 d D U P A 1
C16 C 0.2740(8) 0.3828(10) 0.3675(7) 0.0370(15) Uani 0.297(2) 1 d . U P A 2
H16 H 0.300500 0.434037 0.414319 0.044 Uiso 0.297(2) 1 calc R U P A 2
F20 F 0.1484(5) 0.3587(6) 0.2597(4) 0.0510(14) Uani 0.297(2) 1 d D U P A 2
F23 F 0.1400(6) 0.5414(9) 0.4141(5) 0.0760(18) Uani 0.297(2) 1 d D U P A 2
F24 F 0.0980(9) 0.3554(11) 0.3985(6) 0.065(2) Uani 0.297(2) 1 d D U P A 2
F19 F 0.195(3) 0.527(3) 0.2697(12) 0.050(2) Uani 0.297(2) 1 d D U P A 2
C22 C 0.1053(10) 0.4574(12) 0.3567(8) 0.0628(12) Uani 0.297(2) 1 d D U P A 2
F26 F -0.0336(7) 0.3967(11) 0.2706(7) 0.0991(19) Uani 0.297(2) 1 d D U P A 2
C25 C 0.0074(12) 0.4989(14) 0.3142(9) 0.0800(12) Uani 0.297(2) 1 d D U P A 2
C28 C -0.0584(10) 0.5393(14) 0.3495(10) 0.0890(14) Uani 0.297(2) 1 d D U P A 2
F29 F -0.0643(6) 0.4635(12) 0.4028(7) 0.0999(19) Uani 0.297(2) 1 d D U P A 2
F31 F -0.0420(9) 0.6531(12) 0.3810(8) 0.116(2) Uani 0.297(2) 1 d D U P A 2
F30 F -0.1477(8) 0.5455(14) 0.3079(9) 0.110(2) Uani 0.297(2) 1 d D U P A 2
F27 F 0.0080(6) 0.5749(11) 0.2551(7) 0.0898(18) Uani 0.297(2) 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
F18 C17 1.351(7) . ?
O51 C49 1.334(4) . ?
O51 C52 1.450(4) . ?
O12 C3 1.218(4) . ?
O50 C49 1.206(3) . ?
N4 C3 1.363(4) . ?
N4 C5 1.419(4) . ?
N4 C11 1.467(4) . ?
F21 C17 1.433(4) . ?
C1 C42 1.341(4) . ?
C1 C6 1.481(4) . ?
C1 C2 1.507(4) . ?
C3 C2 1.528(4) . ?
F33 C32 1.349(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(4) . ?
C44 C45 1.392(5) . ?
C42 C43 1.483(4) . ?
C42 C49 1.501(4) . ?
C43 C48 1.396(4) . ?
C6 C5 1.399(4) . ?
C6 C7 1.401(4) . ?
C5 C10 1.399(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C2 1.575(4) . ?
C15 C14 1.528(5) . ?
C15 C16 1.572(11) . ?
C2 C13 1.550(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.523(5) . ?
C13 C16 1.536(11) . ?
C48 H48 0.9500 . ?
C48 C47 1.380(5) . ?
C17 C14 1.492(5) . ?
C17 C32 1.459(7) . ?
C17 C16 1.388(11) . ?
C17 F20 1.513(7) . ?
C17 F19 1.360(13) . ?
C17 C22 1.559(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F34 C32 1.360(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(5) . ?
C9 H9 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
F36 C35 1.307(7) . ?
C46 H46 0.9500 . ?
F39 C38 1.326(8) . ?
C14 H14 1.0000 . ?
C32 C35 1.548(9) . ?
F41 C38 1.266(8) . ?
F37 C35 1.372(8) . ?
F40 C38 1.346(9) . ?
C35 C38 1.495(10) . ?
C16 H16 1.0000 . ?
F23 C22 1.366(12) . ?
F24 C22 1.347(12) . ?
C22 C25 1.50(2) . ?
F26 C25 1.382(13) . ?
C25 C28 1.38(3) . ?
C25 F27 1.353(13) . ?
C28 F29 1.288(13) . ?
C28 F31 1.331(13) . ?
C28 F30 1.328(12) . ?

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
C49 O51 C52 116.4(2) . . ?
C3 N4 C5 121.9(2) . . ?
C3 N4 C11 118.5(3) . . ?
C5 N4 C11 119.4(3) . . ?
C42 C1 C6 123.5(3) . . ?
C42 C1 C2 127.3(3) . . ?
C6 C1 C2 109.1(2) . . ?
O12 C3 N4 122.9(3) . . ?
O12 C3 C2 121.8(3) . . ?
N4 C3 C2 115.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C1 C42 C43 125.5(3) . . ?
C1 C42 C49 121.2(3) . . ?
C43 C42 C49 113.2(2) . . ?
C44 C43 C42 119.8(3) . . ?
C48 C43 C44 119.0(3) . . ?
C48 C43 C42 121.2(3) . . ?
O51 C49 C42 112.0(2) . . ?
O50 C49 O51 123.9(3) . . ?
O50 C49 C42 124.0(3) . . ?
C5 C6 C1 116.5(2) . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 C1 124.5(3) . . ?
C6 C5 N4 119.0(3) . . ?
C6 C5 C10 120.1(3) . . ?
C10 C5 N4 120.9(3) . . ?
H15A C15 H15B 111.2 . . ?
H15C C15 H15D 111.1 . . ?
C2 C15 H15A 114.1 . . ?
C2 C15 H15B 114.1 . . ?
C2 C15 H15C 113.9 . . ?
C2 C15 H15D 113.9 . . ?
C14 C15 H15A 114.1 . . ?
C14 C15 H15B 114.1 . . ?
C14 C15 C2 87.6(2) . . ?
C16 C15 H15C 113.9 . . ?
C16 C15 H15D 113.9 . . ?
C16 C15 C2 88.3(4) . . ?
C1 C2 C3 109.2(2) . . ?
C1 C2 C15 113.4(2) . . ?
C1 C2 C13 123.4(2) . . ?
C3 C2 C15 108.8(2) . . ?
C3 C2 C13 112.2(2) . . ?
C13 C2 C15 87.6(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C2 C13 H13A 113.9 . . ?
C2 C13 H13B 113.9 . . ?
C2 C13 H13C 113.6 . . ?
C2 C13 H13D 113.6 . . ?
H13A C13 H13B 111.1 . . ?
H13C C13 H13D 110.8 . . ?
C14 C13 C2 88.6(2) . . ?
C14 C13 H13A 113.9 . . ?
C14 C13 H13B 113.9 . . ?
C16 C13 C2 90.5(4) . . ?
C16 C13 H13C 113.6 . . ?
C16 C13 H13D 113.6 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
F18 C17 F21 96.9(5) . . ?
F18 C17 C14 113.4(8) . . ?
F18 C17 C32 111.4(7) . . ?
F21 C17 C14 107.6(3) . . ?
F21 C17 C32 106.5(4) . . ?
C32 C17 C14 118.3(4) . . ?
C16 C17 F20 105.9(6) . . ?
C16 C17 C22 121.1(7) . . ?
F20 C17 C22 97.1(6) . . ?
F19 C17 C16 121.8(17) . . ?
F19 C17 F20 82.9(13) . . ?
F19 C17 C22 114.2(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C10 H10 120.3 . . ?
C9 C10 C5 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C48 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C15 C14 H14 109.5 . . ?
C13 C14 C15 90.4(3) . . ?
C13 C14 H14 109.5 . . ?
C17 C14 C15 116.4(3) . . ?
C17 C14 C13 120.0(4) . . ?
C17 C14 H14 109.5 . . ?
F33 C32 C17 110.1(4) . . ?
F33 C32 F34 106.2(5) . . ?
F33 C32 C35 108.1(5) . . ?
C17 C32 C35 118.4(5) . . ?
F34 C32 C17 106.5(5) . . ?
F34 C32 C35 106.8(5) . . ?
F36 C35 C32 113.5(6) . . ?
F36 C35 F37 104.6(6) . . ?
F36 C35 C38 108.6(6) . . ?
F37 C35 C32 105.5(5) . . ?
F37 C35 C38 107.1(6) . . ?
C38 C35 C32 116.7(6) . . ?
F39 C38 F40 102.4(6) . . ?
F39 C38 C35 111.2(7) . . ?
F41 C38 F39 113.0(7) . . ?
F41 C38 F40 106.3(7) . . ?
F41 C38 C35 114.1(6) . . ?
F40 C38 C35 109.0(6) . . ?
C15 C16 H16 106.7 . . ?
C13 C16 C15 88.2(6) . . ?
C13 C16 H16 106.7 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 C13 126.4(8) . . ?
C17 C16 H16 106.7 . . ?
F23 C22 C17 99.6(9) . . ?
F23 C22 C25 107.9(11) . . ?
F24 C22 C17 110.1(10) . . ?
F24 C22 F23 99.0(12) . . ?
F24 C22 C25 108.2(12) . . ?
C25 C22 C17 127.8(12) . . ?
F26 C25 C22 105.9(13) . . ?
C28 C25 C22 123.3(14) . . ?
C28 C25 F26 105.3(13) . . ?
F27 C25 C22 111.7(13) . . ?
F27 C25 F26 95.9(13) . . ?
F27 C25 C28 110.7(14) . . ?
F29 C28 C25 111.6(13) . . ?
F29 C28 F31 106.2(16) . . ?
F29 C28 F30 101.6(14) . . ?
F31 C28 C25 114.8(14) . . ?
F30 C28 C25 117.5(16) . . ?
F30 C28 F31 103.7(13) . . ?

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
F18 C17 C14 C15 46.4(6) . . . . ?
F18 C17 C14 C13 153.5(5) . . . . ?
F18 C17 C32 F33 178.9(7) . . . . ?
F18 C17 C32 F34 64.2(8) . . . . ?
F18 C17 C32 C35 -56.1(9) . . . . ?
O12 C3 C2 C1 144.5(3) . . . . ?
O12 C3 C2 C15 -91.3(3) . . . . ?
O12 C3 C2 C13 4.0(4) . . . . ?
N4 C3 C2 C1 -37.8(3) . . . . ?
N4 C3 C2 C15 86.4(3) . . . . ?
N4 C3 C2 C13 -178.4(2) . . . . ?
N4 C5 C10 C9 -179.1(3) . . . . ?
F21 C17 C14 C15 -59.6(4) . . . . ?
F21 C17 C14 C13 47.5(4) . . . . ?
F21 C17 C32 F33 -76.6(5) . . . . ?
F21 C17 C32 F34 168.7(4) . . . . ?
F21 C17 C32 C35 48.5(6) . . . . ?
C1 C42 C43 C44 66.1(4) . . . . ?
C1 C42 C43 C48 -114.0(3) . . . . ?
C1 C42 C49 O51 -66.3(3) . . . . ?
C1 C42 C49 O50 115.8(3) . . . . ?
C1 C6 C5 N4 -0.2(4) . . . . ?
C1 C6 C5 C10 -178.8(3) . . . . ?
C1 C6 C7 C8 178.5(3) . . . . ?
C1 C2 C13 C14 134.6(3) . . . . ?
C1 C2 C13 C16 99.0(5) . . . . ?
C3 N4 C5 C6 25.4(4) . . . . ?
C3 N4 C5 C10 -155.9(3) . . . . ?
C3 C2 C13 C14 -91.4(3) . . . . ?
C3 C2 C13 C16 -127.0(5) . . . . ?
F33 C32 C35 F36 159.8(6) . . . . ?
F33 C32 C35 F37 45.9(7) . . . . ?
F33 C32 C35 C38 -72.7(8) . . . . ?
C44 C43 C48 C47 -2.2(4) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C42 C1 C6 C5 136.2(3) . . . . ?
C42 C1 C6 C7 -45.4(4) . . . . ?
C42 C1 C2 C3 -118.2(3) . . . . ?
C42 C1 C2 C15 120.4(3) . . . . ?
C42 C1 C2 C13 17.0(4) . . . . ?
C42 C43 C48 C47 177.9(3) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C43 C42 C49 O51 113.2(3) . . . . ?
C43 C42 C49 O50 -64.8(4) . . . . ?
C43 C48 C47 C46 0.7(5) . . . . ?
C49 C42 C43 C44 -113.3(3) . . . . ?
C49 C42 C43 C48 66.6(3) . . . . ?
C6 C1 C42 C43 -174.4(3) . . . . ?
C6 C1 C42 C49 4.9(4) . . . . ?
C6 C1 C2 C3 59.6(3) . . . . ?
C6 C1 C2 C15 -61.9(3) . . . . ?
C6 C1 C2 C13 -165.3(3) . . . . ?
C6 C5 C10 C9 -0.5(4) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C5 N4 C3 O12 173.3(3) . . . . ?
C5 N4 C3 C2 -4.3(4) . . . . ?
C5 C6 C7 C8 -3.2(4) . . . . ?
C5 C10 C9 C8 -1.4(5) . . . . ?
C15 C2 C13 C14 17.9(2) . . . . ?
C15 C2 C13 C16 -17.6(5) . . . . ?
C2 C1 C42 C43 3.0(5) . . . . ?
C2 C1 C42 C49 -177.6(3) . . . . ?
C2 C1 C6 C5 -41.6(3) . . . . ?
C2 C1 C6 C7 136.7(3) . . . . ?
C2 C15 C14 C13 18.2(2) . . . . ?
C2 C15 C14 C17 142.3(3) . . . . ?
C2 C15 C16 C13 -17.3(4) . . . . ?
C2 C15 C16 C17 -149.2(8) . . . . ?
C2 C13 C14 C15 -18.5(3) . . . . ?
C2 C13 C14 C17 -139.6(4) . . . . ?
C2 C13 C16 C15 17.6(5) . . . . ?
C2 C13 C16 C17 144.5(9) . . . . ?
C7 C6 C5 N4 -178.6(3) . . . . ?
C7 C6 C5 C10 2.7(4) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C48 C47 C46 C45 0.8(5) . . . . ?
C17 C32 C35 F36 33.8(8) . . . . ?
C17 C32 C35 F37 -80.1(7) . . . . ?
C17 C32 C35 C38 161.2(6) . . . . ?
C17 C22 C25 F26 76.9(16) . . . . ?
C17 C22 C25 C28 -162.2(12) . . . . ?
C17 C22 C25 F27 -26.4(19) . . . . ?
C11 N4 C3 O12 -1.9(4) . . . . ?
C11 N4 C3 C2 -179.5(3) . . . . ?
C11 N4 C5 C6 -159.4(3) . . . . ?
C11 N4 C5 C10 19.2(4) . . . . ?
F34 C32 C35 F36 -86.2(7) . . . . ?
F34 C32 C35 F37 159.9(5) . . . . ?
F34 C32 C35 C38 41.2(8) . . . . ?
C45 C44 C43 C42 -177.9(3) . . . . ?
C45 C44 C43 C48 2.2(4) . . . . ?
C52 O51 C49 O50 -6.0(4) . . . . ?
C52 O51 C49 C42 176.1(3) . . . . ?
F36 C35 C38 F39 -57.5(9) . . . . ?
F36 C35 C38 F41 173.2(7) . . . . ?
F36 C35 C38 F40 54.6(8) . . . . ?
C14 C15 C2 C1 -143.5(3) . . . . ?
C14 C15 C2 C3 94.8(3) . . . . ?
C14 C15 C2 C13 -17.9(3) . . . . ?
C14 C17 C32 F33 44.7(6) . . . . ?
C14 C17 C32 F34 -70.0(5) . . . . ?
C14 C17 C32 C35 169.8(5) . . . . ?
C32 C17 C14 C15 179.7(4) . . . . ?
C32 C17 C14 C13 -73.2(5) . . . . ?
C32 C35 C38 F39 172.7(6) . . . . ?
C32 C35 C38 F41 43.4(10) . . . . ?
C32 C35 C38 F40 -75.2(8) . . . . ?
F37 C35 C38 F39 54.8(8) . . . . ?
F37 C35 C38 F41 -74.4(9) . . . . ?
F37 C35 C38 F40 167.0(6) . . . . ?
C16 C15 C2 C1 -108.4(5) . . . . ?
C16 C15 C2 C3 129.9(5) . . . . ?
C16 C15 C2 C13 17.2(5) . . . . ?
C16 C17 C22 F23 70.5(11) . . . . ?
C16 C17 C22 F24 -32.9(13) . . . . ?
C16 C17 C22 C25 -167.7(12) . . . . ?
F20 C17 C16 C15 64.7(9) . . . . ?
F20 C17 C16 C13 -47.7(11) . . . . ?
F20 C17 C22 F23 -176.1(8) . . . . ?
F20 C17 C22 F24 80.5(10) . . . . ?
F20 C17 C22 C25 -54.3(13) . . . . ?
F23 C22 C25 F26 -164.9(12) . . . . ?
F23 C22 C25 C28 -43.9(19) . . . . ?
F23 C22 C25 F27 91.9(15) . . . . ?
F24 C22 C25 F26 -58.6(16) . . . . ?
F24 C22 C25 C28 62.4(18) . . . . ?
F24 C22 C25 F27 -161.8(12) . . . . ?
F19 C17 C16 C15 -26.7(19) . . . . ?
F19 C17 C16 C13 -139.2(17) . . . . ?
F19 C17 C22 F23 -90.8(16) . . . . ?
F19 C17 C22 F24 165.8(15) . . . . ?
F19 C17 C22 C25 31.0(19) . . . . ?
C22 C17 C16 C15 173.5(7) . . . . ?
C22 C17 C16 C13 61.0(13) . . . . ?
C22 C25 C28 F29 -48(2) . . . . ?
C22 C25 C28 F31 72.9(19) . . . . ?
C22 C25 C28 F30 -164.7(14) . . . . ?
F26 C25 C28 F29 73.3(16) . . . . ?
F26 C25 C28 F31 -165.9(13) . . . . ?
F26 C25 C28 F30 -43.5(19) . . . . ?
F27 C25 C28 F29 175.9(13) . . . . ?
F27 C25 C28 F31 -63.3(18) . . . . ?
F27 C25 C28 F30 59.1(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 182.5 56.9 ?
2 0.000 0.500 1.000 182.5 56.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
