#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:42:36 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303869 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064061
loop_
_publ_author_name
'Werner, Daniel'
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 New examples of --C--F--Ae (Ae = alkaline earth) and --C--F--K bonding
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18725
_journal_page_last               18734
_journal_paper_doi               10.1039/D5NJ03383G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C45 H27 F18 K3 N6'
_chemical_formula_sum            'C45 H27 F18 K3 N6'
_chemical_formula_weight         1111.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.34(3)
_cell_angle_beta                 109.99(3)
_cell_angle_gamma                92.97(3)
_cell_formula_units_Z            2
_cell_length_a                   11.451(2)
_cell_length_b                   13.177(3)
_cell_length_c                   16.255(3)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2285.8(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16476
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XSCALE within XDS'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0933
_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)+(0.1830P)²+0.8337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4854
_reflns_number_total             7470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064061
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C41(H41), C6(H6), C25(H25), C10(H10), C36(H36), C20(H20), C27(H27),
 C21(H21), C5(H5), C40(H40), C28(H28), C38(H38), C19(H19), C23(H23), C12(H12),
 C43(H43), C18(H18), C34(H34), C26(H26), C35(H35), C33(H33), C42(H42), C13(H13),
  C8(H8), C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
K1 K 0.96003(14) 0.30723(11) 0.31106(10) 0.0530(4) Uani 1 1 d . . . . .
F4 F 0.7805(4) 0.1260(3) 0.2300(3) 0.0703(12) Uani 1 1 d . . . . .
F9 F 0.6494(5) 0.4049(3) 0.0481(3) 0.0841(15) Uani 1 1 d . . . . .
F12 F 1.1483(4) 0.1881(3) 0.5823(3) 0.0697(12) Uani 1 1 d . . . . .
N6 N 0.5381(5) 0.0977(4) 0.4048(3) 0.0440(11) Uani 1 1 d . . . . .
N5 N 0.4290(5) 0.0460(4) 0.2608(4) 0.0493(12) Uani 1 1 d . . . . .
C11 C 0.9853(7) -0.1244(5) 0.0877(5) 0.0602(18) Uani 1 1 d . . . . .
H11 H 1.024620 -0.159903 0.052271 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8311(7) 0.0200(5) 0.5644(5) 0.0601(18) Uani 1 1 d . . . . .
H41 H 0.889798 -0.029302 0.567850 0.072 Uiso 1 1 calc R U . . .
C6 C 1.1013(8) 0.3615(6) 0.0965(5) 0.068(2) Uani 1 1 d . . . . .
H6 H 1.024209 0.321328 0.067525 0.081 Uiso 1 1 calc R U . . .
C25 C 0.8627(6) 0.4352(5) 0.5904(5) 0.0532(16) Uani 1 1 d . . . . .
H25 H 0.797162 0.475582 0.562913 0.064 Uiso 1 1 calc R U . . .
N2 N 1.0244(4) 0.1260(4) 0.2241(3) 0.0436(11) Uani 1 1 d . . . . .
C39 C 0.6378(5) 0.0889(4) 0.4812(4) 0.0461(14) Uani 1 1 d . . . . .
C10 C 1.0301(6) -0.0269(5) 0.1257(4) 0.0517(15) Uani 1 1 d . . . . .
H10 H 1.100299 0.004269 0.116092 0.062 Uiso 1 1 calc R U . . .
N1 N 1.1371(5) 0.2756(4) 0.2277(4) 0.0484(12) Uani 1 1 d . . . . .
C17 C 0.6708(7) 0.4979(5) 0.1825(5) 0.0551(16) Uani 1 1 d . . . . .
C37 C 0.3857(6) -0.0312(5) 0.1902(4) 0.0474(14) Uani 1 1 d . . . . .
C36 C 0.3540(7) -0.1324(5) 0.1974(5) 0.0602(18) Uani 1 1 d . . . . .
H36 H 0.366922 -0.152345 0.254379 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6145(6) 0.6711(5) 0.2659(6) 0.0608(19) Uani 1 1 d . . . . .
H20 H 0.593672 0.730039 0.294419 0.073 Uiso 1 1 calc R U . . .
N3 N 0.7542(5) 0.4247(4) 0.3185(4) 0.0451(12) Uani 1 1 d . . . . .
C27 C 1.0050(6) 0.3837(5) 0.7225(4) 0.0505(15) Uani 1 1 d . . . . .
H27 H 1.038393 0.388849 0.785032 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6664(6) 0.5941(4) 0.3145(5) 0.0485(15) Uani 1 1 d . . . . .
H21 H 0.680116 0.600912 0.375829 0.058 Uiso 1 1 calc R U . . .
C5 C 1.1410(11) 0.4357(6) 0.0519(7) 0.086(3) Uani 1 1 d . . . . .
H5 H 1.091415 0.444797 -0.006680 0.103 Uiso 1 1 calc R U . . .
C40 C 0.7268(6) 0.0168(5) 0.4867(5) 0.0500(15) Uani 1 1 d . . . . .
H40 H 0.716069 -0.033383 0.438244 0.060 Uiso 1 1 calc R U . . .
C28 C 1.0509(6) 0.3186(4) 0.6735(4) 0.0499(15) Uani 1 1 d . . . . .
H28 H 1.114665 0.277281 0.702208 0.060 Uiso 1 1 calc R U . . .
C38 C 0.5050(6) 0.0255(5) 0.3374(4) 0.0461(14) Uani 1 1 d . . . . .
H38 H 0.535380 -0.040140 0.344073 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6599(6) 0.1622(4) 0.5545(4) 0.0450(14) Uani 1 1 d . . . . .
C19 C 0.5922(7) 0.6642(5) 0.1768(5) 0.0613(18) Uani 1 1 d . . . . .
H19 H 0.558090 0.718614 0.144322 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8110(6) 0.4369(4) 0.4048(4) 0.0418(13) Uani 1 1 d . . . . .
H23 H 0.816184 0.501561 0.437709 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8842(7) -0.1718(5) 0.1001(5) 0.0614(18) Uani 1 1 d . . . . .
H12 H 0.852958 -0.239404 0.072885 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8719(5) -0.0214(5) 0.1904(4) 0.0418(13) Uani 1 1 d . . . . .
C43 C 0.7649(6) 0.1641(5) 0.6298(4) 0.0501(14) Uani 1 1 d . . . . .
H43 H 0.778022 0.215290 0.677984 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8096(6) 0.0281(5) 0.2488(5) 0.0563(17) Uani 1 1 d . . . . .
C16 C 0.6915(8) 0.4039(6) 0.1364(5) 0.0643(19) Uani 1 1 d . . . . .
C18 C 0.6196(6) 0.5783(5) 0.1352(5) 0.0576(17) Uani 1 1 d . . . . .
H18 H 0.603692 0.573177 0.073599 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5746(6) 0.2451(5) 0.5499(5) 0.0518(15) Uani 1 1 d . . . . .
C34 C 0.2843(9) -0.1795(8) 0.0430(7) 0.092(3) Uani 1 1 d . . . . .
H34 H 0.247437 -0.229241 -0.006834 0.110 Uiso 1 1 calc R U . . .
C26 C 0.9101(7) 0.4421(5) 0.6817(5) 0.0562(16) Uani 1 1 d . . . . .
H26 H 0.877445 0.486910 0.715947 0.067 Uiso 1 1 calc R U . . .
C9 C 0.9751(6) 0.0287(5) 0.1788(4) 0.0448(14) Uani 1 1 d . . . . .
C35 C 0.3051(8) -0.2039(6) 0.1261(6) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.285180 -0.272184 0.134277 0.089 Uiso 1 1 calc R U . . .
C29 C 1.0059(6) 0.3118(4) 0.5823(4) 0.0443(14) Uani 1 1 d . . . . .
C31 C 0.4043(7) 0.1016(7) 0.0931(5) 0.071(2) Uani 1 1 d . . . . .
C24 C 0.9085(6) 0.3706(4) 0.5380(4) 0.0432(13) Uani 1 1 d . . . . .
C33 C 0.3191(7) -0.0774(7) 0.0327(5) 0.073(2) Uani 1 1 d . . . . .
H33 H 0.308035 -0.058897 -0.024401 0.088 Uiso 1 1 calc R U . . .
C7 C 1.1726(7) 0.3464(5) 0.1813(5) 0.0558(17) Uani 1 1 d . . . . .
C32 C 0.3683(6) -0.0060(6) 0.1048(4) 0.0564(17) Uani 1 1 d . . . . .
C22 C 0.6997(6) 0.5056(4) 0.2755(5) 0.0478(14) Uani 1 1 d . . . . .
C42 C 0.8507(6) 0.0925(5) 0.6354(5) 0.0559(17) Uani 1 1 d . . . . .
H42 H 0.921724 0.093314 0.687323 0.067 Uiso 1 1 calc R U . . .
C30 C 1.0591(6) 0.2407(5) 0.5303(5) 0.0534(16) Uani 1 1 d . . . . .
C13 C 0.8282(7) -0.1208(5) 0.1524(4) 0.0545(16) Uani 1 1 d . . . . .
H13 H 0.759392 -0.153908 0.162338 0.065 Uiso 1 1 calc R U . . .
C8 C 1.0714(6) 0.1893(5) 0.1839(4) 0.0480(14) Uani 1 1 d . . . . .
H8 H 1.058340 0.173507 0.123052 0.058 Uiso 1 1 calc R U . . .
C4 C 1.2519(11) 0.4946(6) 0.0940(7) 0.086(3) Uani 1 1 d . . . . .
H4 H 1.279172 0.543696 0.063703 0.103 Uiso 1 1 calc R U . . .
C2 C 1.2865(7) 0.4107(5) 0.2234(5) 0.0569(18) Uani 1 1 d . . . . .
C3 C 1.3248(9) 0.4837(6) 0.1801(7) 0.077(2) Uani 1 1 d . . . . .
H3 H 1.400283 0.526025 0.208962 0.093 Uiso 1 1 calc R U . . .
K3 K 0.28535(13) 0.14428(11) 0.35187(10) 0.0524(4) Uani 1 1 d . . . . .
K2 K 0.62786(14) 0.23312(10) 0.31384(11) 0.0562(4) Uani 1 1 d . . . . .
F10 F 1.1179(4) 0.2909(3) 0.4826(3) 0.0592(10) Uani 1 1 d . . . . .
F11 F 0.9769(4) 0.1721(3) 0.4728(3) 0.0663(11) Uani 1 1 d . . . . .
F17 F 0.4534(3) 0.2092(3) 0.5301(3) 0.0616(10) Uani 1 1 d . . . . .
F8 F 0.6383(5) 0.3179(3) 0.1483(3) 0.0747(12) Uani 1 1 d . . . . .
F16 F 0.5735(4) 0.3081(3) 0.4894(3) 0.0628(10) Uani 1 1 d . . . . .
F13 F 0.5243(4) 0.1305(4) 0.1401(3) 0.0861(15) Uani 1 1 d . . . . .
F14 F 0.3357(5) 0.1710(4) 0.1137(3) 0.0831(14) Uani 1 1 d . . . . .
F5 F 0.8809(4) 0.0403(4) 0.3332(3) 0.0770(13) Uani 1 1 d . . . . .
F15 F 0.3951(5) 0.1105(5) 0.0080(3) 0.0960(17) Uani 1 1 d . . . . .
N4 N 0.8611(5) 0.3582(3) 0.4457(3) 0.0429(11) Uani 1 1 d . . . . .
F7 F 0.8160(5) 0.3882(3) 0.1577(3) 0.0751(12) Uani 1 1 d . . . . .
F18 F 0.6038(4) 0.3056(3) 0.6265(3) 0.0683(11) Uani 1 1 d . . . . .
F2 F 1.3119(4) 0.3969(3) 0.3733(3) 0.0662(11) Uani 1 1 d . . . . .
F3 F 1.4120(4) 0.3006(3) 0.3125(3) 0.0706(12) Uani 1 1 d . . . . .
F6 F 0.7039(4) -0.0214(3) 0.2440(3) 0.0716(12) Uani 1 1 d . . . . .
F1 F 1.4677(5) 0.4618(3) 0.3459(4) 0.0874(15) Uani 1 1 d . . . . .
C1 C 1.3650(7) 0.3948(5) 0.3127(6) 0.0613(19) Uani 1 1 d . . . . .
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'
K K 0.2009 0.2494 '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'
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
F4 K1 C26 154.27(16) . 2_766 ?
F4 K1 K3 95.19(8) . 1_655 ?
F4 K1 F11 74.84(13) . . ?
N2 K1 F4 57.58(13) . . ?
N2 K1 C26 123.99(15) . 2_766 ?
N2 K1 K3 44.06(10) . 1_655 ?
N2 K1 F11 86.69(12) . . ?
N1 K1 F4 100.86(14) . . ?
N1 K1 N2 46.84(15) . . ?
N1 K1 N3 145.34(15) . . ?
N1 K1 C26 77.29(15) . 2_766 ?
N1 K1 K3 42.80(11) . 1_655 ?
N1 K1 F11 116.32(13) . . ?
N1 K1 N4 159.78(17) . . ?
N3 K1 F4 89.31(13) . . ?
N3 K1 N2 144.13(15) . . ?
N3 K1 C26 79.44(15) . 2_766 ?
N3 K1 K3 169.47(12) . 1_655 ?
N3 K1 F11 98.29(13) . . ?
C26 K1 K3 99.97(12) 2_766 1_655 ?
F10 K1 F4 113.66(14) . . ?
F10 K1 N2 97.78(13) . . ?
F10 K1 N1 97.13(14) . . ?
F10 K1 N3 109.02(14) . . ?
F10 K1 C26 91.94(16) . 2_766 ?
F10 K1 K3 60.45(8) . 1_655 ?
F10 K1 F11 40.49(12) . . ?
F10 K1 N4 64.28(13) . . ?
F10 K1 F7 162.31(14) . . ?
F11 K1 C26 129.39(15) . 2_766 ?
F11 K1 K3 73.84(8) . 1_655 ?
N4 K1 F4 94.34(14) . . ?
N4 K1 N2 138.87(14) . . ?
N4 K1 N3 46.98(14) . . ?
N4 K1 C26 94.65(16) . 2_766 ?
N4 K1 K3 122.98(11) . 1_655 ?
N4 K1 F11 55.09(12) . . ?
F7 K1 F4 82.27(15) . . ?
F7 K1 N2 97.44(14) . . ?
F7 K1 N1 86.78(14) . . ?
F7 K1 N3 61.63(14) . . ?
F7 K1 C26 72.02(16) . 2_766 ?
F7 K1 K3 128.38(10) . 1_655 ?
F7 K1 F11 149.86(14) . . ?
F7 K1 N4 108.59(13) . . ?
C15 F4 K1 122.0(4) . . ?
C15 F4 K2 119.5(4) . . ?
K2 F4 K1 83.34(11) . . ?
C39 N6 K3 139.8(4) . . ?
C39 N6 K2 105.7(4) . . ?
C38 N6 C39 121.0(5) . . ?
C38 N6 K3 88.2(3) . . ?
C38 N6 K2 92.2(4) . . ?
K2 N6 K3 99.48(15) . . ?
C37 N5 K3 126.7(4) . . ?
C37 N5 K2 134.9(4) . . ?
C38 N5 C37 119.6(5) . . ?
C38 N5 K3 88.0(4) . . ?
C38 N5 K2 78.5(4) . . ?
K3 N5 K2 92.15(15) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 K3 95.7(4) . 2_656 ?
C42 C41 H41 119.1 . . ?
C42 C41 C40 121.8(6) . . ?
C42 C41 K3 92.2(4) . 2_656 ?
K3 C41 H41 81.8 2_656 . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.1(9) . . ?
C26 C25 H25 119.1 . . ?
C26 C25 C24 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
K1 N2 K3 93.06(15) . 1_655 ?
C9 N2 K1 142.4(4) . . ?
C9 N2 K3 117.0(3) . 1_655 ?
C8 N2 K1 86.2(3) . . ?
C8 N2 C9 117.4(5) . . ?
C8 N2 K3 83.3(4) . 1_655 ?
N6 C39 C40 123.7(6) . . ?
N6 C39 C44 118.4(5) . . ?
N6 C39 K2 51.3(3) . . ?
C40 C39 K2 108.9(4) . . ?
C44 C39 C40 117.5(6) . . ?
C44 C39 K2 103.6(4) . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.7(7) . . ?
C9 C10 H10 119.2 . . ?
K1 N1 K3 96.19(16) . 1_655 ?
C7 N1 K1 123.8(4) . . ?
C7 N1 K3 130.7(4) . 1_655 ?
C8 N1 K1 89.8(4) . . ?
C8 N1 C7 118.9(6) . . ?
C8 N1 K3 85.3(3) . 1_655 ?
C18 C17 C16 120.2(6) . . ?
C18 C17 C22 120.5(6) . . ?
C22 C17 C16 119.2(6) . . ?
N5 C37 C32 118.7(6) . . ?
C36 C37 N5 124.4(6) . . ?
C36 C37 C32 116.8(6) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 C37 122.4(8) . . ?
C35 C36 H36 118.8 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(7) . . ?
C23 N3 K1 86.3(3) . . ?
C23 N3 C22 120.1(5) . . ?
C23 N3 K2 94.9(3) . . ?
C22 N3 K1 133.2(4) . . ?
C22 N3 K2 125.1(4) . . ?
K2 N3 K1 85.41(13) . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(7) . . ?
C22 C21 H21 119.2 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(9) . . ?
C4 C5 H5 120.3 . . ?
C41 C40 C39 119.6(7) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(6) . . ?
C29 C28 H28 119.6 . . ?
N6 C38 H38 120.7 . . ?
N5 C38 N6 118.6(5) . . ?
N5 C38 H38 120.7 . . ?
C39 C44 C45 119.9(6) . . ?
C43 C44 C39 121.5(5) . . ?
C43 C44 C45 118.5(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(6) . . ?
C18 C19 H19 120.3 . . ?
N3 C23 H23 120.2 . . ?
N3 C23 N4 119.6(5) . . ?
N4 C23 H23 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C9 C14 C15 121.2(6) . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 C9 121.3(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
F4 C15 C14 112.3(6) . . ?
F5 C15 F4 104.3(6) . . ?
F5 C15 C14 113.1(5) . . ?
F6 C15 F4 105.5(5) . . ?
F6 C15 C14 114.5(6) . . ?
F6 C15 F5 106.2(6) . . ?
F9 C16 C17 112.2(6) . . ?
F9 C16 F7 104.3(6) . . ?
F8 C16 F9 104.4(6) . . ?
F8 C16 C17 116.6(6) . . ?
F8 C16 F7 105.0(5) . . ?
F7 C16 C17 113.2(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.6 . . ?
F17 C45 C44 113.3(5) . . ?
F16 C45 C44 113.9(5) . . ?
F16 C45 F17 105.4(5) . . ?
F16 C45 F18 105.7(5) . . ?
F18 C45 C44 112.8(5) . . ?
F18 C45 F17 105.0(5) . . ?
C35 C34 H34 120.9 . . ?
C35 C34 C33 118.2(8) . . ?
C33 C34 H34 120.9 . . ?
K1 C26 H26 72.1 2_766 . ?
C25 C26 K1 89.4(4) . 2_766 ?
C25 C26 H26 120.2 . . ?
C27 C26 K1 108.6(5) . 2_766 ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26 120.2 . . ?
N2 C9 C10 123.0(6) . . ?
C14 C9 N2 120.3(5) . . ?
C14 C9 C10 116.5(6) . . ?
C36 C35 C34 121.3(8) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C28 C29 C24 120.6(6) . . ?
C28 C29 C30 119.7(5) . . ?
C24 C29 C30 119.7(6) . . ?
F13 C31 C32 111.6(7) . . ?
F13 C31 F15 104.0(6) . . ?
F14 C31 C32 114.3(7) . . ?
F14 C31 F13 108.2(7) . . ?
F14 C31 F15 106.2(7) . . ?
F15 C31 C32 111.8(7) . . ?
C25 C24 C29 116.8(6) . . ?
C25 C24 N4 124.1(5) . . ?
N4 C24 C29 119.1(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(9) . . ?
C32 C33 H33 119.9 . . ?
C6 C7 N1 123.2(7) . . ?
C6 C7 C2 117.6(6) . . ?
N1 C7 C2 119.2(6) . . ?
C37 C32 C31 119.2(6) . . ?
C33 C32 C37 121.1(8) . . ?
C33 C32 C31 119.7(7) . . ?
N3 C22 C17 117.4(6) . . ?
N3 C22 C21 126.3(6) . . ?
C21 C22 C17 116.3(6) . . ?
C41 C42 C43 118.7(6) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 K3 64.4(4) . 2_656 ?
C43 C42 H42 120.6 . . ?
C43 C42 K3 108.7(4) . 2_656 ?
K3 C42 H42 96.2 2_656 . ?
F12 C30 C29 112.3(6) . . ?
F12 C30 F10 104.4(5) . . ?
F10 C30 C29 112.9(5) . . ?
F11 C30 F12 106.3(5) . . ?
F11 C30 C29 114.5(6) . . ?
F11 C30 F10 105.6(6) . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N2 C8 N1 120.4(6) . . ?
N2 C8 H8 119.8 . . ?
N2 C8 K3 72.1(3) . 1_655 ?
N1 C8 H8 119.8 . . ?
N1 C8 K3 69.6(3) . 1_655 ?
K3 C8 H8 131.4 1_655 . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.2(8) . . ?
C3 C4 H4 119.4 . . ?
C7 C2 C1 118.7(6) . . ?
C3 C2 C7 121.2(8) . . ?
C3 C2 C1 120.1(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(9) . . ?
C2 C3 H3 120.3 . . ?
N6 K3 K1 161.97(11) . 1_455 ?
N6 K3 N5 46.89(15) . . ?
N6 K3 C41 101.54(16) . 2_656 ?
N6 K3 N2 152.47(15) . 1_455 ?
N6 K3 N1 134.07(15) . 1_455 ?
N6 K3 C42 98.65(15) . 2_656 ?
N6 K3 C8 139.80(16) . 1_455 ?
N6 K3 F17 59.81(13) . . ?
N6 K3 F2 102.51(13) . 1_455 ?
N5 K3 K1 142.40(12) . 1_455 ?
N5 K3 C41 108.90(17) . 2_656 ?
N5 K3 N2 105.98(15) . 1_455 ?
N5 K3 N1 104.13(15) . 1_455 ?
N5 K3 C42 89.88(17) . 2_656 ?
N5 K3 C8 96.00(16) . 1_455 ?
N5 K3 F17 106.64(14) . . ?
N5 K3 F2 116.05(14) . 1_455 ?
C41 K3 K1 89.25(13) 2_656 1_455 ?
C41 K3 C42 23.32(19) 2_656 2_656 ?
C41 K3 F2 134.20(17) 2_656 1_455 ?
N2 K3 K1 42.88(10) 1_455 1_455 ?
N2 K3 C41 81.48(17) 1_455 2_656 ?
N2 K3 C42 73.25(15) 1_455 2_656 ?
N2 K3 C8 24.64(15) 1_455 1_455 ?
N2 K3 F2 94.03(13) 1_455 1_455 ?
N1 K3 K1 41.01(10) 1_455 1_455 ?
N1 K3 C41 123.49(16) 1_455 2_656 ?
N1 K3 N2 45.48(14) 1_455 1_455 ?
N1 K3 C42 118.73(16) 1_455 2_656 ?
N1 K3 C8 25.13(16) 1_455 1_455 ?
N1 K3 F2 53.20(14) 1_455 1_455 ?
C42 K3 K1 96.90(12) 2_656 1_455 ?
C8 K3 K1 46.63(12) 1_455 1_455 ?
C8 K3 C41 106.06(18) 1_455 2_656 ?
C8 K3 C42 95.49(17) 1_455 2_656 ?
C8 K3 F2 78.23(15) 1_455 1_455 ?
F17 K3 K1 107.39(9) . 1_455 ?
F17 K3 C41 85.57(18) . 2_656 ?
F17 K3 N2 147.26(13) . 1_455 ?
F17 K3 N1 126.42(14) . 1_455 ?
F17 K3 C42 104.15(15) . 2_656 ?
F17 K3 C8 149.78(15) . 1_455 ?
F17 K3 F2 73.97(12) . 1_455 ?
F2 K3 K1 60.14(8) 1_455 1_455 ?
F2 K3 C42 153.68(15) 1_455 2_656 ?
F3 K3 K1 92.72(9) 1_455 1_455 ?
F3 K3 N6 73.96(13) 1_455 . ?
F3 K3 N5 75.82(14) 1_455 . ?
F3 K3 C41 168.80(19) 1_455 2_656 ?
F3 K3 N2 107.34(14) 1_455 1_455 ?
F3 K3 N1 63.26(14) 1_455 1_455 ?
F3 K3 C42 165.36(16) 1_455 2_656 ?
F3 K3 C8 83.13(16) 1_455 1_455 ?
F3 K3 F17 83.32(14) 1_455 . ?
F3 K3 F2 40.26(11) 1_455 1_455 ?
F4 K2 N5 91.51(13) . . ?
F4 K2 C39 102.16(14) . . ?
F4 K2 F8 65.56(13) . . ?
F4 K2 F16 149.35(13) . . ?
F4 K2 N4 90.51(13) . . ?
N6 K2 F4 108.75(13) . . ?
N6 K2 N5 44.69(15) . . ?
N6 K2 C39 22.91(15) . . ?
N6 K2 N3 147.63(16) . . ?
N6 K2 F8 154.09(15) . . ?
N6 K2 F16 57.86(13) . . ?
N6 K2 F13 100.22(15) . . ?
N6 K2 N4 108.06(15) . . ?
N5 K2 C39 65.14(15) . . ?
N5 K2 F16 93.84(13) . . ?
N3 K2 F4 92.11(13) . . ?
N3 K2 N5 162.71(15) . . ?
N3 K2 C39 130.26(16) . . ?
N3 K2 F8 57.34(14) . . ?
N3 K2 F16 91.63(13) . . ?
N3 K2 F13 111.89(15) . . ?
N3 K2 N4 45.54(14) . . ?
F8 K2 N5 109.40(14) . . ?
F8 K2 C39 167.02(14) . . ?
F8 K2 F16 138.99(11) . . ?
F8 K2 N4 97.44(14) . . ?
F16 K2 C39 53.98(13) . . ?
F13 K2 F4 58.41(15) . . ?
F13 K2 N5 56.64(14) . . ?
F13 K2 C39 116.20(15) . . ?
F13 K2 F8 54.59(13) . . ?
F13 K2 F16 145.25(14) . . ?
F13 K2 N4 143.65(14) . . ?
N4 K2 N5 151.32(14) . . ?
N4 K2 C39 86.47(15) . . ?
N4 K2 F16 70.93(12) . . ?
F3 K2 F4 152.11(16) 1_455 . ?
F3 K2 N6 75.52(14) 1_455 . ?
F3 K2 N5 71.99(13) 1_455 . ?
F3 K2 C39 91.31(15) 1_455 . ?
F3 K2 N3 97.66(14) 1_455 . ?
F3 K2 F8 98.18(15) 1_455 . ?
F3 K2 F16 56.70(13) 1_455 . ?
F3 K2 F13 93.75(16) 1_455 . ?
F3 K2 N4 114.86(14) 1_455 . ?
C30 F10 K1 112.8(3) . . ?
C30 F11 K1 91.7(4) . . ?
C45 F17 K3 123.3(4) . . ?
C16 F8 K2 131.9(4) . . ?
C45 F16 K2 122.0(3) . . ?
C31 F13 K2 128.2(5) . . ?
K1 N4 K2 82.48(14) . . ?
C23 N4 K1 89.7(3) . . ?
C23 N4 C24 118.1(5) . . ?
C23 N4 K2 84.1(3) . . ?
C24 N4 K1 135.3(4) . . ?
C24 N4 K2 131.3(4) . . ?
C16 F7 K1 124.5(4) . . ?
C1 F2 K3 89.8(3) . 1_655 ?
K2 F3 K3 106.22(13) 1_655 1_655 ?
C1 F3 K3 117.0(4) . 1_655 ?
C1 F3 K2 135.5(4) . 1_655 ?
F2 C1 C2 117.1(6) . . ?
F2 C1 F3 105.0(5) . . ?
F2 C1 F1 106.3(7) . . ?
F3 C1 C2 110.4(6) . . ?
F1 C1 C2 112.9(6) . . ?
F1 C1 F3 103.9(5) . . ?
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
K1 F4 2.953(5) . ?
K1 N2 2.918(5) . ?
K1 N1 2.826(5) . ?
K1 N3 2.915(5) . ?
K1 C26 3.526(7) 2_766 ?
K1 K3 4.282(2) 1_655 ?
K1 F10 2.792(4) . ?
K1 F11 3.268(5) . ?
K1 N4 2.832(5) . ?
K1 F7 2.818(5) . ?
F4 C15 1.385(8) . ?
F4 K2 2.904(4) . ?
F9 C16 1.352(8) . ?
F12 C30 1.353(7) . ?
N6 C39 1.390(8) . ?
N6 C38 1.317(8) . ?
N6 K3 2.841(5) . ?
N6 K2 2.787(5) . ?
N5 C37 1.393(8) . ?
N5 C38 1.315(8) . ?
N5 K3 2.847(5) . ?
N5 K2 3.112(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.366(10) . ?
C11 C12 1.371(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.406(10) . ?
C41 C42 1.375(11) . ?
C41 K3 3.132(7) 2_656 ?
C6 H6 0.9500 . ?
C6 C5 1.413(11) . ?
C6 C7 1.380(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(10) . ?
C25 C24 1.394(9) . ?
N2 C9 1.404(8) . ?
N2 C8 1.306(8) . ?
N2 K3 2.982(5) 1_655 ?
C39 C40 1.414(8) . ?
C39 C44 1.403(9) . ?
C39 K2 3.435(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.407(9) . ?
N1 C7 1.381(8) . ?
N1 C8 1.326(9) . ?
N1 K3 2.926(5) 1_655 ?
C17 C16 1.459(10) . ?
C17 C18 1.402(9) . ?
C17 C22 1.425(10) . ?
C37 C36 1.391(10) . ?
C37 C32 1.407(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.358(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(9) . ?
C20 C19 1.375(11) . ?
N3 C23 1.320(8) . ?
N3 C22 1.388(8) . ?
N3 K2 2.825(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(9) . ?
C27 C26 1.379(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(14) . ?
C40 H40 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.385(9) . ?
C38 H38 0.9500 . ?
C44 C43 1.389(9) . ?
C44 C45 1.494(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(10) . ?
C23 H23 0.9500 . ?
C23 N4 1.332(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(10) . ?
C14 C15 1.493(9) . ?
C14 C9 1.401(9) . ?
C14 C13 1.385(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(9) . ?
C15 F5 1.324(8) . ?
C15 F6 1.320(8) . ?
C16 F8 1.319(9) . ?
C16 F7 1.380(9) . ?
C18 H18 0.9500 . ?
C45 F17 1.360(8) . ?
C45 F16 1.342(8) . ?
C45 F18 1.342(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(14) . ?
C34 C33 1.425(14) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C29 C24 1.418(8) . ?
C29 C30 1.493(9) . ?
C31 C32 1.502(12) . ?
C31 F13 1.338(9) . ?
C31 F14 1.327(10) . ?
C31 F15 1.368(9) . ?
C24 N4 1.400(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.365(11) . ?
C7 C2 1.433(10) . ?
C42 H42 0.9500 . ?
C42 K3 3.470(7) 2_656 ?
C30 F10 1.376(8) . ?
C30 F11 1.315(8) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C8 K3 3.113(7) 1_655 ?
C4 H4 0.9500 . ?
C4 C3 1.388(14) . ?
C2 C3 1.381(10) . ?
C2 C1 1.464(11) . ?
C3 H3 0.9500 . ?
K3 F17 2.895(4) . ?
K3 F2 3.302(4) 1_455 ?
K3 F3 2.707(4) 1_455 ?
K2 F8 3.045(5) . ?
K2 F16 3.203(5) . ?
K2 F13 2.836(6) . ?
K2 N4 3.069(6) . ?
K2 F3 2.664(4) 1_455 ?
F2 C1 1.320(9) . ?
F3 C1 1.378(7) . ?
F1 C1 1.350(8) . ?
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
K1 F4 C15 C14 -87.3(6) . . . . ?
K1 F4 C15 F5 35.6(6) . . . . ?
K1 F4 C15 F6 147.3(4) . . . . ?
K1 N2 C9 C10 162.3(5) . . . . ?
K1 N2 C9 C14 -22.7(9) . . . . ?
K1 N2 C8 N1 41.5(5) . . . . ?
K1 N2 C8 K3 93.54(13) . . . 1_655 ?
K1 N1 C7 C6 -78.4(7) . . . . ?
K1 N1 C7 C2 99.1(6) . . . . ?
K1 N1 C8 N2 -43.1(5) . . . . ?
K1 N1 C8 K3 -96.22(15) . . . 1_655 ?
K1 N3 C23 N4 -42.1(5) . . . . ?
K1 N3 C22 C17 46.7(8) . . . . ?
K1 N3 C22 C21 -135.2(5) . . . . ?
F9 C16 F8 K2 -171.8(4) . . . . ?
F9 C16 F7 K1 -157.4(4) . . . . ?
F12 C30 F10 K1 145.1(3) . . . . ?
F12 C30 F11 K1 -136.1(5) . . . . ?
N6 C39 C40 C41 174.0(6) . . . . ?
N6 C39 C44 C43 -173.4(6) . . . . ?
N6 C39 C44 C45 1.9(9) . . . . ?
N5 C37 C36 C35 176.0(7) . . . . ?
N5 C37 C32 C31 3.7(9) . . . . ?
N5 C37 C32 C33 -176.1(6) . . . . ?
C11 C10 C9 N2 175.1(6) . . . . ?
C11 C10 C9 C14 -0.1(9) . . . . ?
C11 C12 C13 C14 1.5(10) . . . . ?
C6 C5 C4 C3 -1.0(13) . . . . ?
C6 C7 C2 C3 -1.3(9) . . . . ?
C6 C7 C2 C1 -178.8(6) . . . . ?
C25 C24 N4 K1 151.6(5) . . . . ?
C25 C24 N4 C23 29.6(9) . . . . ?
C25 C24 N4 K2 -78.7(7) . . . . ?
C39 N6 C38 N5 -165.7(6) . . . . ?
C39 C44 C43 C42 -1.0(10) . . . . ?
C39 C44 C45 F17 57.4(8) . . . . ?
C39 C44 C45 F16 -63.0(8) . . . . ?
C39 C44 C45 F18 176.5(5) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
N1 C7 C2 C3 -179.0(6) . . . . ?
N1 C7 C2 C1 3.6(8) . . . . ?
C17 C16 F8 K2 -47.4(9) . . . . ?
C17 C16 F7 K1 80.4(6) . . . . ?
C37 N5 C38 N6 -175.5(6) . . . . ?
C37 C36 C35 C34 -0.2(13) . . . . ?
C36 C37 C32 C31 -178.3(6) . . . . ?
C36 C37 C32 C33 1.9(9) . . . . ?
C20 C21 C22 C17 -3.1(9) . . . . ?
C20 C21 C22 N3 178.8(6) . . . . ?
C20 C19 C18 C17 -0.5(10) . . . . ?
N3 C23 N4 K1 43.5(5) . . . . ?
N3 C23 N4 C24 -173.1(5) . . . . ?
N3 C23 N4 K2 -38.9(5) . . . . ?
C27 C28 C29 C24 -1.6(9) . . . . ?
C27 C28 C29 C30 179.2(6) . . . . ?
C21 C20 C19 C18 1.4(11) . . . . ?
C5 C6 C7 N1 179.4(6) . . . . ?
C5 C6 C7 C2 1.8(9) . . . . ?
C5 C4 C3 C2 1.5(12) . . . . ?
C40 C41 C42 C43 -0.1(10) . . . . ?
C40 C41 C42 K3 98.2(7) . . . 2_656 ?
C40 C39 C44 C43 -0.1(9) . . . . ?
C40 C39 C44 C45 175.2(6) . . . . ?
C28 C27 C26 K1 -101.1(6) . . . 2_766 ?
C28 C27 C26 C25 -0.8(11) . . . . ?
C28 C29 C24 C25 0.6(9) . . . . ?
C28 C29 C24 N4 -177.0(5) . . . . ?
C28 C29 C30 F12 1.1(8) . . . . ?
C28 C29 C30 F10 -116.6(6) . . . . ?
C28 C29 C30 F11 122.5(6) . . . . ?
C38 N6 C39 C40 14.4(9) . . . . ?
C38 N6 C39 C44 -172.7(5) . . . . ?
C38 N6 C39 K2 102.4(6) . . . . ?
C38 N5 C37 C36 37.8(9) . . . . ?
C38 N5 C37 C32 -144.4(6) . . . . ?
C44 C39 C40 C41 1.0(9) . . . . ?
C44 C43 C42 C41 1.0(10) . . . . ?
C44 C43 C42 K3 -69.5(7) . . . 2_656 ?
C44 C45 F17 K3 -82.4(6) . . . . ?
C44 C45 F16 K2 29.0(7) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C23 N3 C22 C17 163.1(6) . . . . ?
C23 N3 C22 C21 -18.9(9) . . . . ?
C12 C11 C10 C9 0.0(10) . . . . ?
C43 C44 C45 F17 -127.1(6) . . . . ?
C43 C44 C45 F16 112.4(7) . . . . ?
C43 C44 C45 F18 -8.0(9) . . . . ?
C15 C14 C9 N2 1.7(8) . . . . ?
C15 C14 C9 C10 177.1(5) . . . . ?
C15 C14 C13 C12 -177.9(6) . . . . ?
C16 C17 C18 C19 175.8(7) . . . . ?
C16 C17 C22 N3 4.1(9) . . . . ?
C16 C17 C22 C21 -174.1(6) . . . . ?
C18 C17 C16 F9 -3.6(10) . . . . ?
C18 C17 C16 F8 -123.9(7) . . . . ?
C18 C17 C16 F7 114.1(7) . . . . ?
C18 C17 C22 N3 -177.8(6) . . . . ?
C18 C17 C22 C21 4.0(9) . . . . ?
C45 C44 C43 C42 -176.3(6) . . . . ?
C34 C33 C32 C37 0.0(11) . . . . ?
C34 C33 C32 C31 -179.8(7) . . . . ?
C26 C25 C24 C29 0.3(10) . . . . ?
C26 C25 C24 N4 177.7(6) . . . . ?
C26 C27 C28 C29 1.7(10) . . . . ?
C9 N2 C8 N1 -169.1(5) . . . . ?
C9 N2 C8 K3 -117.0(5) . . . 1_655 ?
C9 C14 C15 F4 50.7(8) . . . . ?
C9 C14 C15 F5 -67.1(8) . . . . ?
C9 C14 C15 F6 171.0(5) . . . . ?
C9 C14 C13 C12 -1.6(9) . . . . ?
C35 C34 C33 C32 -2.1(12) . . . . ?
C29 C24 N4 K1 -31.0(8) . . . . ?
C29 C24 N4 C23 -153.0(5) . . . . ?
C29 C24 N4 K2 98.7(6) . . . . ?
C29 C30 F10 K1 -92.7(5) . . . . ?
C29 C30 F11 K1 99.3(5) . . . . ?
C24 C25 C26 K1 111.0(6) . . . 2_766 ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C24 C29 C30 F12 -178.1(5) . . . . ?
C24 C29 C30 F10 64.2(7) . . . . ?
C24 C29 C30 F11 -56.7(8) . . . . ?
C33 C34 C35 C36 2.2(13) . . . . ?
C7 C6 C5 C4 -0.7(11) . . . . ?
C7 N1 C8 N2 -172.3(5) . . . . ?
C7 N1 C8 K3 134.5(5) . . . 1_655 ?
C7 C2 C3 C4 -0.3(10) . . . . ?
C7 C2 C1 F2 -54.4(8) . . . . ?
C7 C2 C1 F3 65.7(7) . . . . ?
C7 C2 C1 F1 -178.4(5) . . . . ?
C32 C37 C36 C35 -1.8(10) . . . . ?
C32 C31 F13 K2 -92.1(8) . . . . ?
C22 C17 C16 F9 174.5(6) . . . . ?
C22 C17 C16 F8 54.2(10) . . . . ?
C22 C17 C16 F7 -67.8(8) . . . . ?
C22 C17 C18 C19 -2.3(10) . . . . ?
C22 N3 C23 N4 178.8(5) . . . . ?
C42 C41 C40 C39 -0.9(10) . . . . ?
C30 C29 C24 C25 179.8(6) . . . . ?
C30 C29 C24 N4 2.2(9) . . . . ?
C13 C14 C15 F4 -132.9(6) . . . . ?
C13 C14 C15 F5 109.2(6) . . . . ?
C13 C14 C15 F6 -12.7(8) . . . . ?
C13 C14 C9 N2 -174.5(5) . . . . ?
C13 C14 C9 C10 0.9(8) . . . . ?
C8 N2 C9 C10 38.6(8) . . . . ?
C8 N2 C9 C14 -146.4(5) . . . . ?
C8 N1 C7 C6 32.9(8) . . . . ?
C8 N1 C7 C2 -149.5(6) . . . . ?
C3 C2 C1 F2 128.1(6) . . . . ?
C3 C2 C1 F3 -111.7(7) . . . . ?
C3 C2 C1 F1 4.1(9) . . . . ?
K3 N6 C39 C40 145.2(5) . . . . ?
K3 N6 C39 C44 -41.9(9) . . . . ?
K3 N6 C39 K2 -126.8(6) . . . . ?
K3 N6 C38 N5 43.6(5) . . . . ?
K3 N5 C37 C36 -74.2(7) . . . . ?
K3 N5 C37 C32 103.6(6) . . . . ?
K3 N5 C38 N6 -43.5(5) . . . . ?
K3 C41 C40 C39 95.3(6) 2_656 . . . ?
K3 C41 C42 C43 -98.2(6) 2_656 . . . ?
K3 N2 C9 C10 -58.1(6) 1_655 . . . ?
K3 N2 C9 C14 116.9(5) 1_655 . . . ?
K3 N2 C8 N1 -52.0(5) 1_655 . . . ?
K3 N1 C7 C6 143.4(5) 1_655 . . . ?
K3 N1 C7 C2 -39.0(8) 1_655 . . . ?
K3 N1 C8 N2 53.2(5) 1_655 . . . ?
K3 F2 C1 C2 100.4(5) 1_655 . . . ?
K3 F2 C1 F3 -22.5(5) 1_655 . . . ?
K3 F2 C1 F1 -132.3(4) 1_655 . . . ?
K3 F3 C1 C2 -95.6(6) 1_655 . . . ?
K3 F3 C1 F2 31.6(7) 1_655 . . . ?
K3 F3 C1 F1 143.1(4) 1_655 . . . ?
K2 F4 C15 C14 171.4(4) . . . . ?
K2 F4 C15 F5 -65.7(5) . . . . ?
K2 F4 C15 F6 46.0(7) . . . . ?
K2 N6 C39 C40 -88.0(6) . . . . ?
K2 N6 C39 C44 84.9(5) . . . . ?
K2 N6 C38 N5 -55.8(6) . . . . ?
K2 N5 C37 C36 141.8(5) . . . . ?
K2 N5 C37 C32 -40.4(8) . . . . ?
K2 N5 C38 N6 49.1(5) . . . . ?
K2 C39 C40 C41 118.4(6) . . . . ?
K2 C39 C44 C43 -120.3(6) . . . . ?
K2 C39 C44 C45 55.1(6) . . . . ?
K2 N3 C23 N4 43.0(5) . . . . ?
K2 N3 C22 C17 -75.0(6) . . . . ?
K2 N3 C22 C21 103.0(6) . . . . ?
K2 F3 C1 C2 99.5(7) 1_655 . . . ?
K2 F3 C1 F2 -133.3(5) 1_655 . . . ?
K2 F3 C1 F1 -21.8(10) 1_655 . . . ?
F10 C30 F11 K1 -25.5(4) . . . . ?
F11 C30 F10 K1 33.2(5) . . . . ?
F17 C45 F16 K2 -95.7(5) . . . . ?
F8 C16 F7 K1 -47.9(7) . . . . ?
F16 C45 F17 K3 42.8(6) . . . . ?
F13 C31 C32 C37 56.9(9) . . . . ?
F13 C31 C32 C33 -123.3(7) . . . . ?
F14 C31 C32 C37 -66.3(8) . . . . ?
F14 C31 C32 C33 113.5(8) . . . . ?
F14 C31 F13 K2 34.5(9) . . . . ?
F15 C31 C32 C37 172.9(6) . . . . ?
F15 C31 C32 C33 -7.3(10) . . . . ?
F15 C31 F13 K2 147.2(5) . . . . ?
F7 C16 F8 K2 78.8(7) . . . . ?
F18 C45 F17 K3 154.1(3) . . . . ?
F18 C45 F16 K2 153.4(3) . . . . ?
C1 C2 C3 C4 177.1(7) . . . . ?
