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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2180414'
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C31 H22 N3'
_chemical_formula_sum            'C31 H22 F6 N3 P'
_chemical_formula_weight         581.48
_chemical_absolute_configuration ad
_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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.087(2)
_cell_length_b                   11.905(3)
_cell_length_c                   28.081(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2703.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1689 before and 0.1145 after correction.
The Ratio of minimum to maximum transmission is 0.7279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15835
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                4039
_reflns_number_total             5447
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.1275
_refine_ls_restrained_S_all      1.171
_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)+(0.1200P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3305
_refine_ls_wR_factor_ref         0.3474
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(6)
 0.4(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C27(H27), C6(H6), C24(H24), C15(H15), C28(H28), C2(H2),
 C29(H29), C12(H12), C10(H10), C20(H20), C30(H30), C22(H22), C13(H13), C23(H23),
  C31(H31), C21(H21), C11(H11)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
P1 P 0.7591(4) 0.4246(3) 0.36116(10) 0.0523(8) Uani 1 1 d . . . . .
F3 F 0.9058(11) 0.5090(9) 0.3491(3) 0.089(3) Uani 1 1 d . . . . .
N3 N 0.2577(11) 0.3477(6) 0.3763(2) 0.0326(16) Uani 1 1 d . . . . .
C7 C 0.2547(12) 0.3510(8) 0.3270(3) 0.0314(18) Uani 1 1 d . . . . .
F1 F 0.6124(10) 0.3439(9) 0.3741(4) 0.092(3) Uani 1 1 d . . . . .
N2 N 0.2001(14) 0.1499(8) 0.3799(3) 0.056(3) Uani 1 1 d . . . . .
F6 F 0.7416(18) 0.3897(8) 0.3074(3) 0.102(3) Uani 1 1 d . . . . .
F2 F 0.8852(12) 0.3273(10) 0.3713(4) 0.111(4) Uani 1 1 d . . . . .
C8 C 0.2846(12) 0.4544(8) 0.3041(3) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.2569(13) 0.5467(7) 0.3826(3) 0.036(2) Uani 1 1 d . . . . .
F4 F 0.6326(12) 0.5211(10) 0.3514(5) 0.112(4) Uani 1 1 d . . . . .
C25 C 0.2623(11) 0.4440(8) 0.4038(3) 0.0319(19) Uani 1 1 d . . . . .
C17 C 0.2643(13) 0.5525(8) 0.3317(3) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.2653(13) 0.4294(8) 0.4569(3) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.2589(16) 0.6586(8) 0.3077(3) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.242242 0.725040 0.325825 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1768(13) 0.1548(9) 0.3334(4) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.1592(15) 0.2162(9) 0.2571(4) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.160101 0.262797 0.229601 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3405(13) 0.4638(8) 0.2551(3) 0.038(2) Uani 1 1 d . . . . .
N1 N 0.1258(13) 0.0680(8) 0.3064(3) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.2002(14) 0.2480(9) 0.3044(4) 0.043(3) Uani 1 1 d . . . . .
C27 C 0.1181(17) 0.4203(15) 0.4823(4) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.014862 0.426230 0.466392 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2374(19) 0.2454(8) 0.3998(4) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.252096 0.245390 0.433319 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3976(18) 0.7023(12) 0.4228(4) 0.057(3) Uani 1 1 d . . . . .
H24 H 0.498685 0.667021 0.414241 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2767(15) 0.6667(8) 0.2603(4) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.255070 0.736048 0.244803 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2551(19) 0.6532(8) 0.4106(3) 0.043(2) Uani 1 1 d . . . . .
F5 F 0.7688(16) 0.4623(12) 0.4146(3) 0.122(4) Uani 1 1 d . . . . .
C14 C 0.3280(15) 0.5711(10) 0.2329(4) 0.049(3) Uani 1 1 d . . . . .
C28 C 0.124(2) 0.4025(14) 0.5310(4) 0.069(4) Uani 1 1 d . . . . .
H28 H 0.023843 0.394876 0.548505 0.083 Uiso 1 1 calc R U . . .
C2 C 0.1180(16) 0.1046(10) 0.2591(5) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.088797 0.059223 0.232563 0.066 Uiso 1 1 calc R U . . .
C29 C 0.273(2) 0.3957(11) 0.5540(4) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.277021 0.380346 0.587131 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4410(18) 0.4977(14) 0.1596(5) 0.069(4) Uani 1 1 d . . . . .
H12 H 0.468871 0.505884 0.126945 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4101(16) 0.3778(12) 0.2284(4) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.420096 0.305149 0.242101 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1048(19) 0.7017(11) 0.4243(5) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.002558 0.667677 0.415893 0.072 Uiso 1 1 calc R U . . .
C30 C 0.418(2) 0.4113(14) 0.5287(4) 0.073(5) Uani 1 1 d . . . . .
H30 H 0.521110 0.411100 0.544759 0.088 Uiso 1 1 calc R U . . .
C22 C 0.248(3) 0.8494(10) 0.4616(5) 0.073(4) Uani 1 1 d . . . . .
H22 H 0.244227 0.917043 0.479504 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3782(17) 0.5850(12) 0.1848(4) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.367519 0.656410 0.170059 0.070 Uiso 1 1 calc R U . . .
C23 C 0.403(2) 0.8051(13) 0.4482(5) 0.074(5) Uani 1 1 d . . . . .
H23 H 0.503855 0.841725 0.455632 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4110(16) 0.4273(12) 0.4798(4) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.510590 0.436873 0.462275 0.061 Uiso 1 1 calc R U . . .
C21 C 0.109(2) 0.7990(13) 0.4499(6) 0.082(5) Uani 1 1 d . . . . .
H21 H 0.007171 0.831711 0.459751 0.098 Uiso 1 1 calc R U . . .
C11 C 0.464(2) 0.3946(14) 0.1834(5) 0.071(4) Uani 1 1 d . . . . .
H11 H 0.518688 0.335133 0.167263 0.086 Uiso 1 1 calc R U . . .
C1 C 0.077(2) -0.0415(11) 0.3232(6) 0.082(5) Uani 1 1 d . . . . .
H1A H 0.122377 -0.053728 0.355169 0.124 Uiso 1 1 calc R U . . .
H1B H 0.119754 -0.099121 0.301532 0.124 Uiso 1 1 calc R U . . .
H1C H -0.043791 -0.046010 0.324393 0.124 Uiso 1 1 calc R U . . .


_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
P1 F3 1.591(9) . ?
P1 F1 1.570(9) . ?
P1 F6 1.574(8) . ?
P1 F2 1.570(10) . ?
P1 F4 1.562(10) . ?
P1 F5 1.568(9) . ?
N3 C7 1.385(11) . ?
N3 C25 1.382(11) . ?
N3 C6 1.394(12) . ?
C7 C8 1.410(13) . ?
C7 C4 1.451(14) . ?
N2 C5 1.321(14) . ?
N2 C6 1.302(14) . ?
C8 C17 1.410(13) . ?
C8 C9 1.453(13) . ?
C18 C25 1.360(12) . ?
C18 C17 1.433(12) . ?
C18 C19 1.492(12) . ?
C25 C26 1.502(11) . ?
C17 C16 1.432(13) . ?
C26 C27 1.391(15) . ?
C26 C31 1.342(16) . ?
C16 H16 0.9500 . ?
C16 C15 1.342(14) . ?
C5 N1 1.347(14) . ?
C5 C4 1.388(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(15) . ?
C3 C2 1.371(16) . ?
C9 C14 1.425(15) . ?
C9 C10 1.389(16) . ?
N1 C2 1.398(16) . ?
N1 C1 1.441(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(16) . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C24 C19 1.337(19) . ?
C24 C23 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.434(16) . ?
C19 C20 1.399(19) . ?
C14 C13 1.420(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C2 H2 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.38(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(2) . ?
C12 C11 1.41(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.365(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.41(2) . ?
C22 C21 1.32(2) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
F1 P1 F3 178.3(6) . . ?
F1 P1 F6 89.6(6) . . ?
F6 P1 F3 91.7(6) . . ?
F2 P1 F3 91.1(6) . . ?
F2 P1 F1 89.8(5) . . ?
F2 P1 F6 92.1(7) . . ?
F4 P1 F3 89.2(6) . . ?
F4 P1 F1 89.8(6) . . ?
F4 P1 F6 88.1(6) . . ?
F4 P1 F2 179.5(7) . . ?
F4 P1 F5 89.4(7) . . ?
F5 P1 F3 89.2(6) . . ?
F5 P1 F1 89.5(6) . . ?
F5 P1 F6 177.4(7) . . ?
F5 P1 F2 90.3(7) . . ?
C7 N3 C6 119.6(8) . . ?
C25 N3 C7 122.3(7) . . ?
C25 N3 C6 117.7(7) . . ?
N3 C7 C8 118.5(8) . . ?
N3 C7 C4 114.8(8) . . ?
C8 C7 C4 126.2(8) . . ?
C6 N2 C5 114.7(10) . . ?
C7 C8 C9 123.5(9) . . ?
C17 C8 C7 116.9(8) . . ?
C17 C8 C9 119.5(8) . . ?
C25 C18 C17 118.6(8) . . ?
C25 C18 C19 122.2(8) . . ?
C17 C18 C19 119.0(8) . . ?
N3 C25 C26 117.3(8) . . ?
C18 C25 N3 120.0(8) . . ?
C18 C25 C26 122.7(8) . . ?
C8 C17 C18 120.8(8) . . ?
C8 C17 C16 118.4(8) . . ?
C16 C17 C18 120.7(8) . . ?
C27 C26 C25 120.2(10) . . ?
C31 C26 C25 119.4(9) . . ?
C31 C26 C27 120.4(9) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.7(9) . . ?
C15 C16 H16 119.1 . . ?
N2 C5 N1 124.5(10) . . ?
N2 C5 C4 126.6(10) . . ?
N1 C5 C4 108.9(9) . . ?
C4 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
C2 C3 C4 106.0(11) . . ?
C14 C9 C8 117.5(9) . . ?
C10 C9 C8 125.6(9) . . ?
C10 C9 C14 116.9(9) . . ?
C5 N1 C2 108.0(9) . . ?
C5 N1 C1 126.3(11) . . ?
C2 N1 C1 125.5(11) . . ?
C5 C4 C7 117.4(9) . . ?
C5 C4 C3 107.7(10) . . ?
C3 C4 C7 134.9(9) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(13) . . ?
C28 C27 H27 120.3 . . ?
N3 C6 H6 117.0 . . ?
N2 C6 N3 126.0(9) . . ?
N2 C6 H6 117.0 . . ?
C19 C24 H24 118.9 . . ?
C19 C24 C23 122.2(14) . . ?
C23 C24 H24 118.9 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(9) . . ?
C14 C15 H15 119.8 . . ?
C24 C19 C18 119.9(12) . . ?
C24 C19 C20 119.9(9) . . ?
C20 C19 C18 120.2(12) . . ?
C9 C14 C15 119.8(9) . . ?
C13 C14 C9 120.0(11) . . ?
C13 C14 C15 120.1(11) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(13) . . ?
C29 C28 H28 119.9 . . ?
C3 C2 N1 109.3(10) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(10) . . ?
C30 C29 H29 120.1 . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.0(12) . . ?
C11 C12 H12 121.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(12) . . ?
C11 C10 H10 119.1 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.3(15) . . ?
C21 C20 H20 120.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(13) . . ?
C31 C30 H30 120.2 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(12) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(12) . . ?
C12 C13 H13 119.5 . . ?
C24 C23 H23 122.2 . . ?
C22 C23 C24 115.6(15) . . ?
C22 C23 H23 122.2 . . ?
C26 C31 C30 120.6(12) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.5(16) . . ?
C22 C21 H21 118.7 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(14) . . ?
C10 C11 H11 119.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
N3 C7 C8 C17 -19.4(14) . . . . ?
N3 C7 C8 C9 158.1(10) . . . . ?
N3 C7 C4 C5 -7.5(14) . . . . ?
N3 C7 C4 C3 171.1(12) . . . . ?
N3 C25 C26 C27 -87.6(14) . . . . ?
N3 C25 C26 C31 93.7(12) . . . . ?
C7 N3 C25 C18 2.8(14) . . . . ?
C7 N3 C25 C26 -180.0(9) . . . . ?
C7 N3 C6 N2 -7(2) . . . . ?
C7 C8 C17 C18 15.8(15) . . . . ?
C7 C8 C17 C16 -167.0(10) . . . . ?
C7 C8 C9 C14 165.3(10) . . . . ?
C7 C8 C9 C10 -16.8(17) . . . . ?
N2 C5 N1 C2 -179.1(11) . . . . ?
N2 C5 N1 C1 5(2) . . . . ?
N2 C5 C4 C7 -0.4(17) . . . . ?
N2 C5 C4 C3 -179.4(11) . . . . ?
C8 C7 C4 C5 -179.6(10) . . . . ?
C8 C7 C4 C3 -1(2) . . . . ?
C8 C17 C16 C15 -1.7(17) . . . . ?
C8 C9 C14 C15 5.7(16) . . . . ?
C8 C9 C14 C13 -179.0(11) . . . . ?
C8 C9 C10 C11 -177.8(13) . . . . ?
C18 C25 C26 C27 89.6(14) . . . . ?
C18 C25 C26 C31 -89.1(14) . . . . ?
C18 C17 C16 C15 175.5(11) . . . . ?
C18 C19 C20 C21 179.8(12) . . . . ?
C25 N3 C7 C8 10.7(15) . . . . ?
C25 N3 C7 C4 -162.1(9) . . . . ?
C25 N3 C6 N2 166.5(13) . . . . ?
C25 C18 C17 C8 -2.9(16) . . . . ?
C25 C18 C17 C16 179.9(10) . . . . ?
C25 C18 C19 C24 88.9(14) . . . . ?
C25 C18 C19 C20 -90.7(14) . . . . ?
C25 C26 C27 C28 177.5(13) . . . . ?
C25 C26 C31 C30 -178.5(12) . . . . ?
C17 C8 C9 C14 -17.3(15) . . . . ?
C17 C8 C9 C10 160.6(11) . . . . ?
C17 C18 C25 N3 -6.6(15) . . . . ?
C17 C18 C25 C26 176.3(9) . . . . ?
C17 C18 C19 C24 -86.8(14) . . . . ?
C17 C18 C19 C20 93.5(13) . . . . ?
C17 C16 C15 C14 -10.0(18) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C16 C15 C14 C9 7.8(18) . . . . ?
C16 C15 C14 C13 -167.5(12) . . . . ?
C5 N2 C6 N3 -2(2) . . . . ?
C5 N1 C2 C3 -2.1(14) . . . . ?
C9 C8 C17 C18 -161.7(10) . . . . ?
C9 C8 C17 C16 15.5(15) . . . . ?
C9 C14 C13 C12 -1(2) . . . . ?
C9 C10 C11 C12 -5(2) . . . . ?
N1 C5 C4 C7 179.7(10) . . . . ?
N1 C5 C4 C3 0.7(13) . . . . ?
C4 C7 C8 C17 152.5(11) . . . . ?
C4 C7 C8 C9 -30.1(16) . . . . ?
C4 C5 N1 C2 0.8(13) . . . . ?
C4 C5 N1 C1 -175.5(13) . . . . ?
C4 C3 C2 N1 2.4(14) . . . . ?
C27 C26 C31 C30 2.8(19) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C6 N3 C7 C8 -176.6(11) . . . . ?
C6 N3 C7 C4 10.7(15) . . . . ?
C6 N3 C25 C18 -170.2(12) . . . . ?
C6 N3 C25 C26 7.1(14) . . . . ?
C6 N2 C5 N1 -175.0(12) . . . . ?
C6 N2 C5 C4 5.2(18) . . . . ?
C24 C19 C20 C21 0.2(18) . . . . ?
C15 C14 C13 C12 174.1(13) . . . . ?
C19 C18 C25 N3 177.7(11) . . . . ?
C19 C18 C25 C26 0.6(16) . . . . ?
C19 C18 C17 C8 173.0(11) . . . . ?
C19 C18 C17 C16 -4.2(17) . . . . ?
C19 C24 C23 C22 3(2) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C14 C9 C10 C11 0.1(19) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C2 C3 C4 C7 179.3(12) . . . . ?
C2 C3 C4 C5 -1.9(13) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
C10 C9 C14 C15 -172.3(11) . . . . ?
C10 C9 C14 C13 3.0(17) . . . . ?
C13 C12 C11 C10 7(2) . . . . ?
C23 C24 C19 C18 178.2(11) . . . . ?
C23 C24 C19 C20 -2.2(18) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C31 C26 C27 C28 -4(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C1 N1 C2 C3 174.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(6)
2 0.4(6)

