# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_CBPTFT
_database_code_depnum_ccdc_archive 'CCDC 2058994'
loop_
_audit_author_name
_audit_author_address
'Arkalekha Mandal'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            JHP-20210114
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H24 F8 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         884.77

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6287(12)
_cell_length_b                   12.9682(14)
_cell_length_c                   15.0674(14)
_cell_angle_alpha                98.887(5)
_cell_angle_beta                 106.858(5)
_cell_angle_gamma                108.238(4)
_cell_volume                     1988.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8856
_cell_measurement_theta_min      2.3892
_cell_measurement_theta_max      26.1305
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900

_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            66956
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             10049
_reflns_number_gt                6718
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1134
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         10049
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.6229P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2016.5.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.02292(14) 0.10992(13) 0.36515(10) 0.0174(3) Uani d . . . 1 . .
C C2 0.04168(15) 0.04528(13) 0.40657(11) 0.0203(3) Uani d . . . 1 . .
H H2 0.0865 0.0647 0.4741 0.024 Uiso calc U . R 1 . .
C C3 0.03821(16) -0.04818(14) 0.34586(12) 0.0230(3) Uani d . . . 1 . .
H H3 0.0814 -0.0937 0.3725 0.028 Uiso calc U . R 1 . .
C C4 -0.02743(16) -0.07749(14) 0.24600(12) 0.0235(4) Uani d . . . 1 . .
H H4 -0.0277 -0.142 0.2061 0.028 Uiso calc U . R 1 . .
C C5 -0.09144(15) -0.01352(13) 0.20538(11) 0.0209(3) Uani d . . . 1 . .
H H5 -0.1362 -0.0337 0.1378 0.025 Uiso calc U . R 1 . .
C C6 -0.08981(14) 0.08158(13) 0.26484(10) 0.0176(3) Uani d . . . 1 . .
C C7 -0.14660(14) 0.16372(13) 0.24640(11) 0.0185(3) Uani d . . . 1 . .
C C8 -0.22029(15) 0.18030(14) 0.16229(11) 0.0225(3) Uani d . . . 1 . .
H H8 -0.2426 0.1305 0.1013 0.027 Uiso calc U . R 1 . .
C C9 -0.26001(16) 0.26966(14) 0.16904(12) 0.0255(4) Uani d . . . 1 . .
H H9 -0.3108 0.2812 0.1124 0.031 Uiso calc U . R 1 . .
C C10 -0.22600(15) 0.34366(14) 0.25891(12) 0.0235(4) Uani d . . . 1 . .
H H10 -0.2547 0.4047 0.2619 0.028 Uiso calc U . R 1 . .
C C11 -0.15177(15) 0.33071(13) 0.34355(11) 0.0206(3) Uani d . . . 1 . .
H H11 -0.1281 0.3821 0.404 0.025 Uiso calc U . R 1 . .
C C12 -0.11330(14) 0.23923(13) 0.33630(11) 0.0177(3) Uani d . . . 1 . .
C C13 0.01182(15) 0.25890(13) 0.50975(10) 0.0176(3) Uani d . . . 1 . .
C C14 0.13819(15) 0.27646(13) 0.56568(11) 0.0196(3) Uani d . . . 1 . .
H H14 0.1929 0.2563 0.5362 0.024 Uiso calc U . R 1 . .
C C15 0.18436(15) 0.32324(13) 0.66420(11) 0.0182(3) Uani d . . . 1 . .
H H15 0.2701 0.3332 0.7019 0.022 Uiso calc U . R 1 . .
C C16 0.10724(14) 0.35608(12) 0.70927(10) 0.0161(3) Uani d . . . 1 . .
C C17 -0.01804(15) 0.34106(12) 0.65138(11) 0.0182(3) Uani d . . . 1 . .
H H17 -0.0712 0.3653 0.68 0.022 Uiso calc U . R 1 . .
C C18 -0.06633(15) 0.29152(13) 0.55304(11) 0.0189(3) Uani d . . . 1 . .
H H18 -0.1527 0.2799 0.5153 0.023 Uiso calc U . R 1 . .
C C19 0.15819(14) 0.40719(12) 0.81493(10) 0.0163(3) Uani d . . . 1 . .
C C20 0.29149(15) 0.46203(13) 0.86594(11) 0.0181(3) Uani d . . . 1 . .
H H20 0.35 0.4643 0.8328 0.022 Uiso calc U . R 1 . .
C C21 0.34014(15) 0.51323(13) 0.96400(11) 0.0183(3) Uani d . . . 1 . .
H H21 0.431 0.5513 0.9974 0.022 Uiso calc U . R 1 . .
C C22 0.25540(15) 0.50848(13) 1.01295(10) 0.0171(3) Uani d . . . 1 . .
C C23 0.12298(15) 0.45249(13) 0.96424(11) 0.0197(3) Uani d . . . 1 . .
H H23 0.0651 0.4479 0.9982 0.024 Uiso calc U . R 1 . .
C C24 0.07487(15) 0.40309(13) 0.86580(11) 0.0186(3) Uani d . . . 1 . .
H H24 -0.0162 0.3659 0.8326 0.022 Uiso calc U . R 1 . .
C C25 0.37355(14) 0.52503(13) 1.18590(11) 0.0172(3) Uani d . . . 1 . .
C C26 0.40986(15) 0.43242(13) 1.17771(11) 0.0192(3) Uani d . . . 1 . .
H H26 0.3885 0.3831 1.1167 0.023 Uiso calc U . R 1 . .
C C27 0.47853(15) 0.41524(14) 1.26244(12) 0.0221(3) Uani d . . . 1 . .
H H27 0.5052 0.3531 1.259 0.027 Uiso calc U . R 1 . .
C C28 0.50961(15) 0.48663(14) 1.35264(12) 0.0237(4) Uani d . . . 1 . .
H H28 0.5574 0.4727 1.4092 0.028 Uiso calc U . R 1 . .
C C29 0.47115(15) 0.57782(13) 1.36031(11) 0.0217(3) Uani d . . . 1 . .
H H29 0.4911 0.6257 1.4217 0.026 Uiso calc U . R 1 . .
C C30 0.40269(14) 0.59814(13) 1.27648(11) 0.0177(3) Uani d . . . 1 . .
C C31 0.34884(15) 0.68225(13) 1.25714(11) 0.0182(3) Uani d . . . 1 . .
C C32 0.34525(15) 0.77530(13) 1.31527(12) 0.0223(3) Uani d . . . 1 . .
H H32 0.3824 0.7927 1.3834 0.027 Uiso calc U . R 1 . .
C C33 0.28675(16) 0.84172(13) 1.27190(12) 0.0246(4) Uani d . . . 1 . .
H H33 0.2835 0.905 1.3109 0.03 Uiso calc U . R 1 . .
C C34 0.23212(16) 0.81734(14) 1.17139(12) 0.0238(4) Uani d . . . 1 . .
H H34 0.1934 0.8649 1.1435 0.029 Uiso calc U . R 1 . .
C C35 0.23351(15) 0.72526(13) 1.11200(12) 0.0211(3) Uani d . . . 1 . .
H H35 0.1969 0.7089 1.0439 0.025 Uiso calc U . R 1 . .
C C36 0.29065(14) 0.65752(13) 1.15604(11) 0.0171(3) Uani d . . . 1 . .
C C37 0.17771(15) 0.34312(13) 0.30442(11) 0.0217(3) Uani d . . . 1 . .
C C38 0.11396(15) 0.33182(14) 0.20789(12) 0.0231(4) Uani d . . . 1 . .
C C39 0.10556(16) 0.24545(14) 0.13743(11) 0.0230(4) Uani d . . . 1 . .
C C40 0.16088(15) 0.16852(13) 0.16111(11) 0.0197(3) Uani d . . . 1 . .
C C41 0.22430(15) 0.17927(13) 0.25784(11) 0.0191(3) Uani d . . . 1 . .
C C42 0.23348(15) 0.26603(14) 0.32792(11) 0.0202(3) Uani d . . . 1 . .
C C43 0.18566(16) 0.43206(14) 0.37886(12) 0.0255(4) Uani d . . . 1 . .
C C44 0.15776(16) 0.08050(14) 0.08863(11) 0.0234(4) Uani d . . . 1 . .
C C45 0.57440(15) 1.09086(13) 0.32508(11) 0.0213(3) Uani d . . . 1 . .
C C46 0.51818(15) 1.06807(13) 0.22593(12) 0.0217(3) Uani d . . . 1 . .
C C47 0.52088(16) 0.97773(14) 0.16649(12) 0.0265(4) Uani d . . . 1 . .
C C48 0.58106(16) 0.90900(14) 0.20407(14) 0.0299(4) Uani d . . . 1 . .
C C49 0.63662(17) 0.93172(15) 0.30294(14) 0.0318(4) Uani d . . . 1 . .
C C50 0.63297(16) 1.02101(15) 0.36242(12) 0.0273(4) Uani d . . . 1 . .
C C51 0.56880(16) 1.18249(15) 0.38777(12) 0.0250(4) Uani d . . . 1 . .
C C52 0.58839(18) 0.81822(16) 0.14084(17) 0.0442(5) Uani d . . . 1 . .
F F1 0.06044(10) 0.40541(8) 0.18282(7) 0.0320(2) Uani d . . . 1 . .
F F2 0.04546(10) 0.23769(8) 0.04488(7) 0.0331(2) Uani d . . . 1 . .
F F3 0.27730(9) 0.10557(8) 0.28222(6) 0.0237(2) Uani d . . . 1 . .
F F4 0.29766(9) 0.27643(8) 0.42015(6) 0.0266(2) Uani d . . . 1 . .
F F5 0.46092(9) 1.13344(8) 0.18796(7) 0.0277(2) Uani d . . . 1 . .
F F6 0.46577(10) 0.95669(9) 0.07140(7) 0.0377(3) Uani d . . . 1 . .
F F7 0.69409(11) 0.86626(9) 0.34147(10) 0.0496(3) Uani d . . . 1 . .
F F8 0.68511(11) 1.04026(9) 0.45843(8) 0.0418(3) Uani d . . . 1 . .
N N1 -0.03728(12) 0.20655(11) 0.40864(9) 0.0184(3) Uani d . . . 1 . .
N N2 0.30505(12) 0.56163(11) 1.11384(9) 0.0173(3) Uani d . . . 1 . .
N N3 0.19065(14) 0.50086(13) 0.43897(11) 0.0333(4) Uani d . . . 1 . .
N N4 0.15921(15) 0.01092(13) 0.03280(10) 0.0313(4) Uani d . . . 1 . .
N N5 0.56272(15) 1.25425(14) 0.43862(11) 0.0344(4) Uani d . . . 1 . .
N N6 0.59556(18) 0.74830(16) 0.08933(17) 0.0663(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.393(2) ?
C1 N1 . 1.4030(19) ?
C1 C6 . 1.411(2) ?
C2 C3 . 1.383(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.402(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.377(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.399(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.440(2) ?
C7 C8 . 1.399(2) ?
C7 C12 . 1.412(2) ?
C8 C9 . 1.376(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.400(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.393(2) ?
C11 H11 . 0.95 ?
C12 N1 . 1.403(2) ?
C13 C18 . 1.389(2) ?
C13 C14 . 1.391(2) ?
C13 N1 . 1.4287(19) ?
C14 C15 . 1.384(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.396(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.398(2) ?
C16 C19 . 1.485(2) ?
C17 C18 . 1.386(2) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.393(2) ?
C19 C20 . 1.396(2) ?
C20 C21 . 1.386(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.384(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(2) ?
C22 N2 . 1.4273(19) ?
C23 C24 . 1.387(2) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 N2 . 1.3903(19) ?
C25 C26 . 1.392(2) ?
C25 C30 . 1.417(2) ?
C26 C27 . 1.387(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.397(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.390(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.396(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.445(2) ?
C31 C32 . 1.397(2) ?
C31 C36 . 1.413(2) ?
C32 C33 . 1.384(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.402(2) ?
C33 H33 . 0.95 ?
C34 C35 . 1.385(2) ?
C34 H34 . 0.95 ?
C35 C36 . 1.394(2) ?
C35 H35 . 0.95 ?
C36 N2 . 1.3879(19) ?
C37 C38 . 1.388(2) ?
C37 C42 . 1.388(2) ?
C37 C43 . 1.439(2) ?
C38 F1 . 1.3370(18) ?
C38 C39 . 1.377(2) ?
C39 F2 . 1.3381(18) ?
C39 C40 . 1.384(2) ?
C40 C41 . 1.392(2) ?
C40 C44 . 1.436(2) ?
C41 F3 . 1.3319(18) ?
C41 C42 . 1.373(2) ?
C42 F4 . 1.3355(17) ?
C43 N3 . 1.143(2) ?
C44 N4 . 1.142(2) ?
C45 C50 . 1.387(2) ?
C45 C46 . 1.387(2) ?
C45 C51 . 1.430(2) ?
C46 F5 . 1.3310(18) ?
C46 C47 . 1.375(2) ?
C47 F6 . 1.3323(19) ?
C47 C48 . 1.386(3) ?
C48 C49 . 1.382(3) ?
C48 C52 . 1.437(3) ?
C49 F7 . 1.337(2) ?
C49 C50 . 1.370(3) ?
C50 F8 . 1.344(2) ?
C51 N5 . 1.145(2) ?
C52 N6 . 1.140(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 129.91(14) ?
C2 C1 C6 . . 121.51(14) ?
N1 C1 C6 . . 108.57(13) ?
C3 C2 C1 . . 117.65(15) ?
C3 C2 H2 . . 121.2 ?
C1 C2 H2 . . 121.2 ?
C2 C3 C4 . . 121.66(16) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 120.50(15) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 119.26(15) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C5 C6 C1 . . 119.42(14) ?
C5 C6 C7 . . 133.21(14) ?
C1 C6 C7 . . 107.37(13) ?
C8 C7 C12 . . 119.61(15) ?
C8 C7 C6 . . 133.38(15) ?
C12 C7 C6 . . 106.99(13) ?
C9 C8 C7 . . 119.14(15) ?
C9 C8 H8 . . 120.4 ?
C7 C8 H8 . . 120.4 ?
C8 C9 C10 . . 120.39(15) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C11 C10 C9 . . 122.06(15) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 117.24(15) ?
C10 C11 H11 . . 121.4 ?
C12 C11 H11 . . 121.4 ?
C11 C12 N1 . . 129.63(14) ?
C11 C12 C7 . . 121.55(14) ?
N1 C12 C7 . . 108.80(13) ?
C18 C13 C14 . . 119.56(14) ?
C18 C13 N1 . . 120.43(14) ?
C14 C13 N1 . . 120.01(13) ?
C15 C14 C13 . . 120.11(14) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 121.26(14) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C15 C16 C17 . . 117.74(14) ?
C15 C16 C19 . . 120.81(14) ?
C17 C16 C19 . . 121.44(13) ?
C18 C17 C16 . . 121.39(14) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C13 . . 119.88(14) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
C24 C19 C20 . . 118.09(14) ?
C24 C19 C16 . . 121.21(14) ?
C20 C19 C16 . . 120.70(13) ?
C21 C20 C19 . . 121.30(14) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C22 C21 C20 . . 119.56(14) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 C23 . . 120.14(14) ?
C21 C22 N2 . . 119.74(14) ?
C23 C22 N2 . . 120.11(13) ?
C22 C23 C24 . . 119.96(14) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.92(14) ?
C23 C24 H24 . . 119.5 ?
C19 C24 H24 . . 119.5 ?
N2 C25 C26 . . 129.17(14) ?
N2 C25 C30 . . 108.81(13) ?
C26 C25 C30 . . 122.02(14) ?
C27 C26 C25 . . 117.16(14) ?
C27 C26 H26 . . 121.4 ?
C25 C26 H26 . . 121.4 ?
C26 C27 C28 . . 121.99(15) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
C29 C28 C27 . . 120.51(15) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 119.05(15) ?
C28 C29 H29 . . 120.5 ?
C30 C29 H29 . . 120.5 ?
C29 C30 C25 . . 119.26(14) ?
C29 C30 C31 . . 134.18(14) ?
C25 C30 C31 . . 106.56(13) ?
C32 C31 C36 . . 119.14(15) ?
C32 C31 C30 . . 133.93(15) ?
C36 C31 C30 . . 106.93(13) ?
C33 C32 C31 . . 118.88(15) ?
C33 C32 H32 . . 120.6 ?
C31 C32 H32 . . 120.6 ?
C32 C33 C34 . . 121.17(15) ?
C32 C33 H33 . . 119.4 ?
C34 C33 H33 . . 119.4 ?
C35 C34 C33 . . 121.20(15) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C34 C35 C36 . . 117.43(15) ?
C34 C35 H35 . . 121.3 ?
C36 C35 H35 . . 121.3 ?
N2 C36 C35 . . 129.01(14) ?
N2 C36 C31 . . 108.82(13) ?
C35 C36 C31 . . 122.15(14) ?
C38 C37 C42 . . 118.46(15) ?
C38 C37 C43 . . 121.12(15) ?
C42 C37 C43 . . 120.42(15) ?
F1 C38 C39 . . 119.53(15) ?
F1 C38 C37 . . 119.93(15) ?
C39 C38 C37 . . 120.54(15) ?
F2 C39 C38 . . 119.28(15) ?
F2 C39 C40 . . 119.85(15) ?
C38 C39 C40 . . 120.85(15) ?
C39 C40 C41 . . 118.75(14) ?
C39 C40 C44 . . 121.77(14) ?
C41 C40 C44 . . 119.45(15) ?
F3 C41 C42 . . 120.02(14) ?
F3 C41 C40 . . 119.71(14) ?
C42 C41 C40 . . 120.27(15) ?
F4 C42 C41 . . 119.27(14) ?
F4 C42 C37 . . 119.63(14) ?
C41 C42 C37 . . 121.10(15) ?
N3 C43 C37 . . 178.38(19) ?
N4 C44 C40 . . 177.80(18) ?
C50 C45 C46 . . 118.65(15) ?
C50 C45 C51 . . 120.55(15) ?
C46 C45 C51 . . 120.76(15) ?
F5 C46 C47 . . 119.75(15) ?
F5 C46 C45 . . 120.03(14) ?
C47 C46 C45 . . 120.22(15) ?
F6 C47 C46 . . 119.42(16) ?
F6 C47 C48 . . 119.63(16) ?
C46 C47 C48 . . 120.94(16) ?
C49 C48 C47 . . 118.69(16) ?
C49 C48 C52 . . 121.07(18) ?
C47 C48 C52 . . 120.22(18) ?
F7 C49 C50 . . 119.33(17) ?
F7 C49 C48 . . 120.15(17) ?
C50 C49 C48 . . 120.51(16) ?
F8 C50 C49 . . 119.60(16) ?
F8 C50 C45 . . 119.42(16) ?
C49 C50 C45 . . 120.97(16) ?
N5 C51 C45 . . 178.58(19) ?
N6 C52 C48 . . 178.1(3) ?
C12 N1 C1 . . 108.26(12) ?
C12 N1 C13 . . 126.07(13) ?
C1 N1 C13 . . 125.60(13) ?
C36 N2 C25 . . 108.87(12) ?
C36 N2 C22 . . 125.35(13) ?
C25 N2 C22 . . 125.77(13) ?



