# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_58_0m
_database_code_depnum_ccdc_archive 'CCDC 2377733'
loop_
_audit_author_name
_audit_author_address
'Jun Ying'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H23 Cl F9 N O'
_chemical_formula_sum            'C35 H23 Cl F9 N O'
_chemical_formula_weight         679.99
_chemical_absolute_configuration .
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.7922(7)
_cell_length_b                   6.2915(3)
_cell_length_c                   19.9389(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.376(2)
_cell_angle_gamma                90
_cell_volume                     1780.34(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6346
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.291
_cell_measurement_theta_min      2.207
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.7944.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.15
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21018
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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         0.669
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                5508
_reflns_number_total             6682
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1090
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C27(H27), C28(H28), C26(H26), C14(H14), C21(H21),
 C15(H15), C25(H25), C3(H3), C2(H2), C29(H29), C24(H24), C23(H23), C22(H22)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl2 Cl 0.66319(6) 0.9342(2) 0.73597(5) 0.0445(3) Uani 1 1 d . . . . .
F2 F 0.67385(12) 0.3009(3) 0.22353(9) 0.0277(4) Uani 1 1 d . . . . .
F1 F 0.56183(13) 0.3562(3) 0.27240(9) 0.0281(5) Uani 1 1 d . . . . .
F3 F 0.45609(13) 0.5501(4) 0.15461(10) 0.0354(5) Uani 1 1 d . . . . .
F4 F 0.57090(14) 0.5242(4) 0.10668(10) 0.0421(6) Uani 1 1 d . . . . .
F5 F 0.47403(19) 0.0950(4) 0.17302(12) 0.0549(7) Uani 1 1 d . . . . .
O1 O 0.56353(16) 0.7465(4) 0.35493(12) 0.0319(6) Uani 1 1 d . . . . .
F8 F 0.39479(18) 0.0107(5) 0.03472(12) 0.0622(8) Uani 1 1 d . . . . .
N1 N 0.66232(17) 0.5106(4) 0.42326(13) 0.0204(6) Uani 1 1 d . . . . .
F6 F 0.56665(17) 0.1082(5) 0.10709(14) 0.0679(9) Uani 1 1 d . . . . .
F7 F 0.33458(17) 0.2726(6) 0.07482(15) 0.0746(10) Uani 1 1 d . . . . .
F9 F 0.4249(2) 0.3288(6) 0.00947(12) 0.0823(10) Uani 1 1 d . . . . .
C1 C 0.6101(2) 0.5910(5) 0.52953(16) 0.0213(7) Uani 1 1 d . . . . .
C7 C 0.5915(2) 0.4720(6) 0.46119(16) 0.0237(7) Uani 1 1 d . . . . .
H7A H 0.589608 0.317827 0.470633 0.028 Uiso 1 1 calc R U . . .
H7B H 0.528777 0.513608 0.430808 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7944(2) 0.5461(5) 0.34003(15) 0.0193(6) Uani 1 1 d . . . . .
C11 C 0.8138(2) 0.4159(5) 0.40241(15) 0.0186(6) Uani 1 1 d . . . . .
C8 C 0.6374(2) 0.6464(6) 0.36819(17) 0.0228(7) Uani 1 1 d . . . . .
C9 C 0.7048(2) 0.6844(5) 0.32272(16) 0.0219(7) Uani 1 1 d . . . . .
C5 C 0.6695(2) 0.8955(6) 0.60232(17) 0.0277(8) Uani 1 1 d . . . . .
H5 H 0.700259 1.029556 0.608759 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9443(2) 0.4292(6) 0.32301(16) 0.0217(7) Uani 1 1 d . . . . .
C17 C 0.9631(2) 0.2981(6) 0.38230(16) 0.0217(7) Uani 1 1 d . . . . .
C6 C 0.6529(2) 0.7880(6) 0.53914(16) 0.0241(7) Uani 1 1 d . . . . .
H6 H 0.671446 0.851333 0.501822 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7500(2) 0.4037(5) 0.44412(16) 0.0202(7) Uani 1 1 d . . . . .
C32 C 0.6038(2) 0.4417(6) 0.22553(16) 0.0240(7) Uani 1 1 d . . . . .
C13 C 0.7712(2) 0.2848(6) 0.50486(16) 0.0238(7) Uani 1 1 d . . . . .
H13 H 0.728271 0.281010 0.532413 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8586(2) 0.5546(5) 0.30176(16) 0.0219(7) Uani 1 1 d . . . . .
C27 C 1.0904(2) 0.3109(7) 0.30158(18) 0.0315(8) Uani 1 1 d . . . . .
H27 H 1.134060 0.316331 0.274597 0.038 Uiso 1 1 calc R U . . .
C28 C 1.1074(2) 0.1763(6) 0.35913(18) 0.0298(8) Uani 1 1 d . . . . .
H28 H 1.161851 0.088633 0.370817 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0116(2) 0.4354(6) 0.28354(17) 0.0273(7) Uani 1 1 d . . . . .
H26 H 1.001189 0.527273 0.244295 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8552(2) 0.1705(6) 0.52597(18) 0.0263(8) Uani 1 1 d . . . . .
H14 H 0.869718 0.090350 0.568031 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6399(2) 0.8023(7) 0.65633(17) 0.0283(8) Uani 1 1 d . . . . .
C21 C 0.8841(2) 0.8859(6) 0.23784(18) 0.0301(8) Uani 1 1 d . . . . .
H21 H 0.912434 0.951491 0.281664 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9166(2) 0.1742(6) 0.48584(17) 0.0243(7) Uani 1 1 d . . . . .
H15 H 0.973289 0.094134 0.500064 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8111(2) 0.5870(6) 0.17109(17) 0.0278(8) Uani 1 1 d . . . . .
H25 H 0.789042 0.444658 0.168454 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8974(2) 0.2937(6) 0.42440(16) 0.0208(7) Uani 1 1 d . . . . .
C3 C 0.5961(2) 0.6084(6) 0.64781(19) 0.0311(9) Uani 1 1 d . . . . .
H3 H 0.576044 0.546528 0.684681 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5813(2) 0.5035(6) 0.58401(17) 0.0278(8) Uani 1 1 d . . . . .
H2 H 0.550869 0.369030 0.577708 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8474(2) 0.6814(6) 0.23576(17) 0.0239(7) Uani 1 1 d . . . . .
C34 C 0.4967(3) 0.2114(8) 0.12438(19) 0.0376(9) Uani 1 1 d . . . . .
C31 C 0.6409(2) 0.6611(6) 0.24616(16) 0.0220(7) Uani 1 1 d . . . . .
H31A H 0.586697 0.758989 0.239555 0.026 Uiso 1 1 calc R U . . .
H31B H 0.677359 0.707219 0.214023 0.026 Uiso 1 1 calc R U . . .
C29 C 1.0459(2) 0.1699(6) 0.39883(18) 0.0267(8) Uani 1 1 d . . . . .
H29 H 1.058543 0.078330 0.438262 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7322(2) 0.9200(6) 0.33602(18) 0.0292(8) Uani 1 1 d . . . . .
H30A H 0.773897 0.936715 0.383554 0.044 Uiso 1 1 calc R U . . .
H30B H 0.675204 1.005523 0.330727 0.044 Uiso 1 1 calc R U . . .
H30C H 0.764835 0.967708 0.302257 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5315(2) 0.4328(7) 0.15286(17) 0.0283(8) Uani 1 1 d . . . . .
C24 C 0.8066(3) 0.6979(7) 0.10982(19) 0.0358(9) Uani 1 1 d . . . . .
H24 H 0.780417 0.632087 0.065723 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8401(3) 0.9025(8) 0.1132(2) 0.0439(11) Uani 1 1 d . . . . .
H23 H 0.835623 0.979896 0.071436 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8798(3) 0.9942(7) 0.1768(2) 0.0401(10) Uani 1 1 d . . . . .
H22 H 0.904768 1.134024 0.179095 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4107(3) 0.2084(9) 0.0585(2) 0.0498(12) 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
Cl2 C4 1.738(4) . ?
F2 C32 1.372(4) . ?
F1 C32 1.370(3) . ?
F3 C33 1.346(4) . ?
F4 C33 1.350(4) . ?
F5 C34 1.331(5) . ?
O1 C8 1.224(4) . ?
F8 C35 1.328(6) . ?
N1 C7 1.474(4) . ?
N1 C8 1.358(4) . ?
N1 C12 1.415(4) . ?
F6 C34 1.347(4) . ?
F7 C35 1.321(5) . ?
F9 C35 1.300(5) . ?
C1 C7 1.511(4) . ?
C1 C6 1.381(5) . ?
C1 C2 1.387(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C11 1.449(4) . ?
C10 C9 1.542(4) . ?
C10 C19 1.376(4) . ?
C11 C12 1.426(4) . ?
C11 C16 1.416(4) . ?
C8 C9 1.543(4) . ?
C9 C31 1.559(4) . ?
C9 C30 1.540(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
C5 C4 1.400(5) . ?
C18 C17 1.404(5) . ?
C18 C19 1.450(4) . ?
C18 C26 1.433(4) . ?
C17 C16 1.452(4) . ?
C17 C29 1.426(4) . ?
C6 H6 0.9500 . ?
C12 C13 1.382(4) . ?
C32 C31 1.500(5) . ?
C32 C33 1.541(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C19 C20 1.508(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(5) . ?
C27 C26 1.367(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(5) . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.370(4) . ?
C4 C3 1.369(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(5) . ?
C21 C22 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C25 H25 0.9500 . ?
C25 C20 1.383(5) . ?
C25 C24 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(5) . ?
C2 H2 0.9500 . ?
C34 C33 1.537(6) . ?
C34 C35 1.550(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.367(6) . ?
C22 H22 0.9500 . ?

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
C8 N1 C7 116.6(2) . . ?
C8 N1 C12 123.7(2) . . ?
C12 N1 C7 119.7(3) . . ?
C6 C1 C7 122.0(3) . . ?
C6 C1 C2 118.5(3) . . ?
C2 C1 C7 119.5(3) . . ?
N1 C7 C1 114.0(3) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C11 C10 C9 117.4(2) . . ?
C19 C10 C11 119.8(3) . . ?
C19 C10 C9 122.6(3) . . ?
C12 C11 C10 121.8(3) . . ?
C16 C11 C10 121.1(3) . . ?
C16 C11 C12 117.0(3) . . ?
O1 C8 N1 121.4(3) . . ?
O1 C8 C9 118.6(3) . . ?
N1 C8 C9 120.0(3) . . ?
C10 C9 C8 116.0(3) . . ?
C10 C9 C31 114.3(3) . . ?
C8 C9 C31 104.3(2) . . ?
C30 C9 C10 109.7(3) . . ?
C30 C9 C8 103.3(3) . . ?
C30 C9 C31 108.4(3) . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C4 C5 H5 120.7 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 C26 118.4(3) . . ?
C26 C18 C19 120.6(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 C29 118.7(3) . . ?
C29 C17 C16 121.8(3) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C12 C11 120.4(3) . . ?
C13 C12 N1 118.6(3) . . ?
C13 C12 C11 121.0(3) . . ?
F2 C32 C31 112.4(2) . . ?
F2 C32 C33 106.2(3) . . ?
F1 C32 F2 104.9(3) . . ?
F1 C32 C31 112.1(3) . . ?
F1 C32 C33 107.4(2) . . ?
C31 C32 C33 113.3(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C10 C19 C18 119.9(3) . . ?
C10 C19 C20 125.5(3) . . ?
C18 C19 C20 114.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C18 C26 H26 119.5 . . ?
C27 C26 C18 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C5 C4 Cl2 118.6(3) . . ?
C3 C4 Cl2 120.3(3) . . ?
C3 C4 C5 121.2(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C20 C25 H25 119.6 . . ?
C20 C25 C24 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C11 C16 C17 118.6(3) . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 C17 120.9(3) . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C21 C20 C19 121.1(3) . . ?
C25 C20 C19 120.3(3) . . ?
C25 C20 C21 118.0(3) . . ?
F5 C34 F6 106.9(4) . . ?
F5 C34 C33 110.9(3) . . ?
F5 C34 C35 107.2(3) . . ?
F6 C34 C33 109.3(3) . . ?
F6 C34 C35 106.4(3) . . ?
C33 C34 C35 115.7(4) . . ?
C9 C31 H31A 108.4 . . ?
C9 C31 H31B 108.4 . . ?
C32 C31 C9 115.4(3) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C17 C29 H29 119.4 . . ?
C28 C29 C17 121.3(3) . . ?
C28 C29 H29 119.4 . . ?
C9 C30 H30A 109.5 . . ?
C9 C30 H30B 109.5 . . ?
C9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F3 C33 F4 107.7(3) . . ?
F3 C33 C32 108.5(3) . . ?
F3 C33 C34 108.2(3) . . ?
F4 C33 C32 107.9(3) . . ?
F4 C33 C34 107.4(3) . . ?
C34 C33 C32 116.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
F8 C35 C34 109.6(4) . . ?
F7 C35 F8 107.3(4) . . ?
F7 C35 C34 109.9(3) . . ?
F9 C35 F8 109.1(4) . . ?
F9 C35 F7 109.6(5) . . ?
F9 C35 C34 111.3(4) . . ?

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
Cl2 C4 C3 C2 -177.8(3) . . . . ?
F2 C32 C31 C9 -66.8(3) . . . . ?
F2 C32 C33 F3 173.1(3) . . . . ?
F2 C32 C33 F4 -70.5(4) . . . . ?
F2 C32 C33 C34 50.5(3) . . . . ?
F1 C32 C31 C9 51.1(4) . . . . ?
F1 C32 C33 F3 61.2(4) . . . . ?
F1 C32 C33 F4 177.7(3) . . . . ?
F1 C32 C33 C34 -61.4(4) . . . . ?
F5 C34 C33 F3 -76.4(4) . . . . ?
F5 C34 C33 F4 167.6(3) . . . . ?
F5 C34 C33 C32 46.4(4) . . . . ?
F5 C34 C35 F8 -62.9(4) . . . . ?
F5 C34 C35 F7 54.7(5) . . . . ?
F5 C34 C35 F9 176.3(4) . . . . ?
O1 C8 C9 C10 -177.4(3) . . . . ?
O1 C8 C9 C31 -50.7(4) . . . . ?
O1 C8 C9 C30 62.6(4) . . . . ?
N1 C8 C9 C10 5.2(4) . . . . ?
N1 C8 C9 C31 131.9(3) . . . . ?
N1 C8 C9 C30 -114.8(3) . . . . ?
N1 C12 C13 C14 177.6(3) . . . . ?
F6 C34 C33 F3 166.1(3) . . . . ?
F6 C34 C33 F4 50.0(4) . . . . ?
F6 C34 C33 C32 -71.2(4) . . . . ?
F6 C34 C35 F8 51.2(5) . . . . ?
F6 C34 C35 F7 168.8(4) . . . . ?
F6 C34 C35 F9 -69.5(5) . . . . ?
C7 N1 C8 O1 6.6(5) . . . . ?
C7 N1 C8 C9 -176.0(3) . . . . ?
C7 N1 C12 C11 171.2(3) . . . . ?
C7 N1 C12 C13 -7.6(4) . . . . ?
C7 C1 C6 C5 180.0(3) . . . . ?
C7 C1 C2 C3 -179.3(3) . . . . ?
C10 C11 C12 N1 3.6(4) . . . . ?
C10 C11 C12 C13 -177.6(3) . . . . ?
C10 C11 C16 C17 -1.2(5) . . . . ?
C10 C11 C16 C15 178.0(3) . . . . ?
C10 C9 C31 C32 60.2(4) . . . . ?
C10 C19 C20 C21 93.6(4) . . . . ?
C10 C19 C20 C25 -94.9(4) . . . . ?
C11 C10 C9 C8 -8.2(4) . . . . ?
C11 C10 C9 C31 -129.7(3) . . . . ?
C11 C10 C9 C30 108.3(3) . . . . ?
C11 C10 C19 C18 1.6(5) . . . . ?
C11 C10 C19 C20 179.5(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C8 N1 C7 C1 -102.3(3) . . . . ?
C8 N1 C12 C11 -7.2(4) . . . . ?
C8 N1 C12 C13 174.0(3) . . . . ?
C8 C9 C31 C32 -67.5(3) . . . . ?
C9 C10 C11 C12 4.1(4) . . . . ?
C9 C10 C11 C16 -176.2(3) . . . . ?
C9 C10 C19 C18 176.6(3) . . . . ?
C9 C10 C19 C20 -5.5(5) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?
C18 C17 C16 C11 2.8(4) . . . . ?
C18 C17 C16 C15 -176.4(3) . . . . ?
C18 C17 C29 C28 1.4(5) . . . . ?
C18 C19 C20 C21 -88.4(4) . . . . ?
C18 C19 C20 C25 83.1(4) . . . . ?
C17 C18 C19 C10 0.1(5) . . . . ?
C17 C18 C19 C20 -178.1(3) . . . . ?
C17 C18 C26 C27 2.4(5) . . . . ?
C6 C1 C7 N1 32.1(4) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
C6 C5 C4 Cl2 178.5(3) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C12 N1 C7 C1 79.2(4) . . . . ?
C12 N1 C8 O1 -174.9(3) . . . . ?
C12 N1 C8 C9 2.4(5) . . . . ?
C12 C11 C16 C17 178.5(3) . . . . ?
C12 C11 C16 C15 -2.3(4) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C19 C10 C11 C12 179.3(3) . . . . ?
C19 C10 C11 C16 -1.0(5) . . . . ?
C19 C10 C9 C8 176.7(3) . . . . ?
C19 C10 C9 C31 55.2(4) . . . . ?
C19 C10 C9 C30 -66.8(4) . . . . ?
C19 C18 C17 C16 -2.2(5) . . . . ?
C19 C18 C17 C29 176.8(3) . . . . ?
C19 C18 C26 C27 -177.2(3) . . . . ?
C27 C28 C29 C17 0.6(5) . . . . ?
C28 C27 C26 C18 -0.5(6) . . . . ?
C26 C18 C17 C16 178.2(3) . . . . ?
C26 C18 C17 C29 -2.8(5) . . . . ?
C26 C18 C19 C10 179.7(3) . . . . ?
C26 C18 C19 C20 1.5(4) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C3 C2 C1 0.1(5) . . . . ?
C25 C24 C23 C22 1.6(6) . . . . ?
C16 C11 C12 N1 -176.1(3) . . . . ?
C16 C11 C12 C13 2.7(4) . . . . ?
C16 C17 C29 C28 -179.6(3) . . . . ?
C2 C1 C7 N1 -149.6(3) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C20 C25 C24 C23 1.2(5) . . . . ?
C31 C32 C33 F3 -63.0(3) . . . . ?
C31 C32 C33 F4 53.4(4) . . . . ?
C31 C32 C33 C34 174.4(3) . . . . ?
C29 C17 C16 C11 -176.3(3) . . . . ?
C29 C17 C16 C15 4.6(5) . . . . ?
C30 C9 C31 C32 -177.1(3) . . . . ?
C33 C32 C31 C9 172.7(2) . . . . ?
C33 C34 C35 F8 172.8(3) . . . . ?
C33 C34 C35 F7 -69.6(5) . . . . ?
C33 C34 C35 F9 52.1(5) . . . . ?
C24 C25 C20 C19 -175.4(3) . . . . ?
C24 C25 C20 C21 -3.6(5) . . . . ?
C24 C23 C22 C21 -2.0(6) . . . . ?
C22 C21 C20 C19 175.0(3) . . . . ?
C22 C21 C20 C25 3.3(5) . . . . ?
C35 C34 C33 F3 46.0(4) . . . . ?
C35 C34 C33 F4 -70.1(4) . . . . ?
C35 C34 C33 C32 168.7(3) . . . . ?

_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 -0.794 0.000 399.1 32.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
