#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:42:36 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303869 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064058.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_7064058
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         'C34 H28 F12 K2 N4 O2'
_chemical_formula_sum            'C34 H28 F12 K2 N4 O2'
_chemical_formula_weight         830.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-04-17
_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                90
_cell_angle_beta                 96.3940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5521(7)
_cell_length_b                   14.9796(7)
_cell_length_c                   15.7547(8)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.212
_cell_measurement_theta_min      2.212
_cell_volume                     3647.5(3)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.349
_diffrn_reflns_theta_min         1.745
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0378 before and 0.0326 after correction.
The Ratio of minimum to maximum transmission is 0.9257.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0430P)²+1.1423P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7604
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           p21n_3
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064058
_shelxl_version_number           2013-2
_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.
;
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Others
 Fixed Sof: F12A(0.5) F12B(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C28(H28), C27(H27), C13(H13), C14(H14),
 C15(H15), C12(H12), C26(H26), C25(H25), C23(H23), C18(H18), C8(H8), C3(H3),
 C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
K2 K 0.66562(2) 0.53142(2) 0.78715(2) 0.01817(7) Uani 1 1 d . . . . .
K1 K 0.79616(2) 0.28595(2) 0.79267(2) 0.01926(7) Uani 1 1 d . . . . .
F11 F 0.48410(6) 0.47837(7) 0.76242(8) 0.0391(3) Uani 1 1 d . . . . .
F4 F 0.97527(6) 0.32725(6) 0.79097(6) 0.0290(2) Uani 1 1 d . . . . .
F5 F 0.98568(7) 0.23052(8) 0.69266(6) 0.0375(2) Uani 1 1 d . . . . .
F6 F 1.09048(7) 0.32102(8) 0.72818(7) 0.0395(3) Uani 1 1 d . . . . .
F2 F 0.74088(6) -0.07825(7) 0.84417(7) 0.0334(2) Uani 1 1 d . . . . .
F8 F 0.90854(5) 0.44515(6) 0.90305(6) 0.02416(19) Uani 1 1 d . . . . .
F9 F 0.99453(5) 0.40372(6) 1.01253(6) 0.0285(2) Uani 1 1 d . . . . .
F7 F 0.89829(6) 0.31256(6) 0.95508(6) 0.0247(2) Uani 1 1 d . . . . .
F10 F 0.54405(7) 0.40960(8) 0.66457(7) 0.0412(3) Uani 1 1 d . . . . .
F1 F 0.64393(7) 0.00544(7) 0.77871(6) 0.0370(2) Uani 1 1 d . . . . .
F3 F 0.60747(7) -0.09899(7) 0.86087(7) 0.0365(2) Uani 1 1 d . . . . .
O2 O 0.77192(7) 0.67932(7) 0.85312(7) 0.0240(2) Uani 1 1 d . . . . .
O1 O 0.63011(7) 0.61475(8) 0.93397(7) 0.0282(3) Uani 1 1 d . . . . .
N3 N 0.73233(7) 0.39948(8) 0.92403(8) 0.0177(2) Uani 1 1 d . . . . .
C30 C 0.47681(11) 0.40527(13) 0.71172(12) 0.0351(4) Uani 1 1 d . . . . .
C9 C 1.01464(8) 0.14961(9) 0.86818(9) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.92619(7) 0.14872(8) 0.84064(8) 0.0168(2) Uani 1 1 d . . . . .
N4 N 0.61707(7) 0.34981(8) 0.83152(8) 0.0178(2) Uani 1 1 d . . . . .
C31 C 0.54886(12) 0.61582(14) 0.96790(13) 0.0396(4) Uani 1 1 d . . . . .
H31A H 0.5580 0.6052 1.0296 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.5116 0.5689 0.9406 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.5212 0.6741 0.9568 0.059 Uiso 1 1 calc GR . . . .
N1 N 0.79016(7) 0.10738(8) 0.87062(8) 0.0162(2) Uani 1 1 d . . . . .
C19 C 0.82160(12) 0.49587(12) 1.17011(11) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.8422 0.5197 1.2245 0.038 Uiso 1 1 calc R . . . .
C20 C 0.73347(12) 0.48945(12) 1.14496(11) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.6936 0.5080 1.1829 0.038 Uiso 1 1 calc R . . . .
C21 C 0.70298(10) 0.45644(11) 1.06541(10) 0.0259(3) Uani 1 1 d . . . . .
H21 H 0.6423 0.4536 1.0494 0.031 Uiso 1 1 calc R . . . .
C22 C 0.75950(9) 0.42697(10) 1.00757(9) 0.0192(3) Uani 1 1 d . . . . .
C29 C 0.47269(9) 0.32083(11) 0.76150(10) 0.0236(3) Uani 1 1 d . . . . .
C28 C 0.39863(10) 0.26801(12) 0.74819(11) 0.0293(4) Uani 1 1 d . . . . .
H28 H 0.3529 0.2850 0.7063 0.035 Uiso 1 1 calc R . . . .
C27 C 0.39117(10) 0.19129(11) 0.79526(11) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.3407 0.1554 0.7861 0.034 Uiso 1 1 calc R . . . .
C13 C 1.19664(9) 0.14519(11) 0.90804(11) 0.0252(3) Uani 1 1 d . . . . .
H13 H 1.2578 0.1416 0.9200 0.030 Uiso 1 1 calc R . . . .
C14 C 1.14370(10) 0.09329(11) 0.95291(11) 0.0266(3) Uani 1 1 d . . . . .
H14 H 1.1686 0.0559 0.9978 0.032 Uiso 1 1 calc R . . . .
C15 C 1.05458(9) 0.09533(10) 0.93297(11) 0.0242(3) Uani 1 1 d . . . . .
H15 H 1.0196 0.0586 0.9644 0.029 Uiso 1 1 calc R . . . .
C11 C 1.03059(10) 0.26958(11) 0.76015(10) 0.0246(3) Uani 1 1 d . . . . .
C10 C 1.06989(9) 0.20538(10) 0.82592(9) 0.0199(3) Uani 1 1 d . . . . .
C12 C 1.15947(9) 0.20221(11) 0.84563(10) 0.0245(3) Uani 1 1 d . . . . .
H12 H 1.1952 0.2396 0.8158 0.029 Uiso 1 1 calc R . . . .
C26 C 0.45848(10) 0.16750(11) 0.85605(11) 0.0265(3) Uani 1 1 d . . . . .
H26 H 0.4537 0.1150 0.8891 0.032 Uiso 1 1 calc R . . . .
C25 C 0.53281(9) 0.21924(10) 0.86946(10) 0.0223(3) Uani 1 1 d . . . . .
H25 H 0.5784 0.2012 0.9112 0.027 Uiso 1 1 calc R . . . .
C24 C 0.54196(9) 0.29758(10) 0.82268(9) 0.0178(3) Uani 1 1 d . . . . .
C23 C 0.65542(9) 0.36110(9) 0.91014(10) 0.0180(3) Uani 1 1 d . . . . .
H23 H 0.6273 0.3413 0.9573 0.022 Uiso 1 1 calc R . . . .
C18 C 0.87923(10) 0.46702(11) 1.11483(10) 0.0257(3) Uani 1 1 d . . . . .
H18 H 0.9397 0.4709 1.1315 0.031 Uiso 1 1 calc R . . . .
C17 C 0.84900(9) 0.43246(10) 1.03531(10) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.91189(9) 0.39955(10) 0.97745(10) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.87309(9) 0.12435(9) 0.89599(9) 0.0161(3) Uani 1 1 d . . . . .
H8 H 0.8942 0.1188 0.9547 0.019 Uiso 1 1 calc R . . . .
C33 C 0.77341(11) 0.67183(12) 0.94359(10) 0.0287(3) Uani 1 1 d . . . . .
H33A H 0.8127 0.7176 0.9718 0.034 Uiso 1 1 calc R . . . .
H33B H 0.7957 0.6123 0.9623 0.034 Uiso 1 1 calc R . . . .
C32 C 0.68442(12) 0.68425(12) 0.96932(11) 0.0314(4) Uani 1 1 d . . . . .
H32A H 0.6867 0.6834 1.0324 0.038 Uiso 1 1 calc R . . . .
H32B H 0.6609 0.7427 0.9486 0.038 Uiso 1 1 calc R . . . .
C1 C 0.66612(10) -0.03434(10) 0.85409(10) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.67346(9) 0.02802(9) 0.92842(9) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.73710(8) 0.09556(9) 0.93540(9) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.61784(9) 0.01670(10) 0.99108(10) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.5757 -0.0294 0.9852 0.025 Uiso 1 1 calc R . . . .
C4 C 0.62350(10) 0.07217(11) 1.06186(10) 0.0250(3) Uani 1 1 d . . . . .
H4 H 0.5853 0.0646 1.1044 0.030 Uiso 1 1 calc R . . . .
C5 C 0.68593(10) 0.13901(11) 1.06976(10) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.6907 0.1770 1.1184 0.030 Uiso 1 1 calc R . . . .
C6 C 0.74121(9) 0.15092(10) 1.00775(10) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.7829 0.1975 1.0142 0.024 Uiso 1 1 calc R . . . .
C34 C 0.85846(11) 0.67804(13) 0.82974(12) 0.0312(4) Uani 1 1 d . . . . .
H34A H 0.8941(11) 0.7335(12) 0.8620(11) 0.020(4) Uiso 1 1 d . . . . .
H34B H 0.8550(12) 0.6816(13) 0.7654(13) 0.031(5) Uiso 1 1 d . . . . .
H34C H 0.8894(13) 0.6251(14) 0.8528(13) 0.038(5) Uiso 1 1 d . . . . .
F12A F 0.4130(7) 0.4116(9) 0.6476(8) 0.0450(18) Uani 0.5 1 d . . P A 1
F12B F 0.3982(7) 0.4241(10) 0.6668(8) 0.050(2) Uani 0.5 1 d . . P A 2
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'
O O 0.0106 0.0060 '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'
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
F11 K2 K1 112.68(2) . 2_656 ?
F11 K2 F2 106.45(3) . 2_656 ?
F11 K2 F10 41.46(3) . . ?
F11 K2 F1 145.38(3) . 2_656 ?
F11 K2 N3 99.64(3) . . ?
F11 K2 N2 71.36(3) . 2_656 ?
F11 K2 N4 60.49(3) . . ?
F11 K2 C8 85.18(3) . 2_656 ?
F2 K2 K1 101.113(19) 2_656 2_656 ?
F2 K2 F10 65.11(3) 2_656 . ?
F2 K2 F1 38.95(3) 2_656 2_656 ?
F2 K2 C8 71.72(3) 2_656 2_656 ?
F10 K2 K1 116.93(2) . 2_656 ?
F10 K2 F1 103.94(3) . 2_656 ?
F10 K2 C8 69.98(3) . 2_656 ?
F1 K2 K1 81.09(2) 2_656 2_656 ?
O2 K2 K1 45.30(2) . 2_656 ?
O2 K2 F11 139.80(3) . . ?
O2 K2 F2 110.59(3) . 2_656 ?
O2 K2 F10 161.89(3) . . ?
O2 K2 F1 72.72(3) . 2_656 ?
O2 K2 N3 96.18(3) . . ?
O2 K2 N2 90.16(3) . 2_656 ?
O2 K2 N4 141.19(3) . . ?
O2 K2 C8 91.92(3) . 2_656 ?
O1 K2 K1 83.36(3) . 2_656 ?
O1 K2 F11 87.35(4) . . ?
O1 K2 F2 162.08(3) . 2_656 ?
O1 K2 F10 128.42(3) . . ?
O1 K2 F1 126.69(3) . 2_656 ?
O1 K2 O2 60.49(3) . . ?
O1 K2 N3 77.34(3) . . ?
O1 K2 N2 100.30(4) . 2_656 ?
O1 K2 N4 98.06(4) . . ?
O1 K2 N1 129.62(4) . 2_656 ?
O1 K2 C8 121.87(4) . 2_656 ?
N3 K2 K1 141.35(3) . 2_656 ?
N3 K2 F2 88.89(3) . 2_656 ?
N3 K2 F10 101.22(3) . . ?
N3 K2 F1 84.11(3) . 2_656 ?
N3 K2 C8 160.57(3) . 2_656 ?
N2 K2 K1 45.76(2) 2_656 2_656 ?
N2 K2 F2 95.03(3) 2_656 2_656 ?
N2 K2 F10 73.18(3) 2_656 . ?
N2 K2 F1 104.09(3) 2_656 2_656 ?
N2 K2 N3 170.88(3) 2_656 . ?
N2 K2 N4 127.14(3) 2_656 . ?
N2 K2 C8 24.32(3) 2_656 2_656 ?
N4 K2 K1 172.82(3) . 2_656 ?
N4 K2 F2 79.69(3) . 2_656 ?
N4 K2 F10 56.79(3) . . ?
N4 K2 F1 103.41(3) . 2_656 ?
N4 K2 N3 45.53(3) . . ?
N4 K2 C8 126.28(4) . 2_656 ?
N1 K2 K1 46.29(2) 2_656 2_656 ?
N1 K2 F11 108.20(3) 2_656 . ?
N1 K2 F2 57.58(3) 2_656 2_656 ?
N1 K2 F10 83.35(3) 2_656 . ?
N1 K2 F1 57.47(3) 2_656 2_656 ?
N1 K2 O2 79.96(3) 2_656 . ?
N1 K2 N3 140.96(3) 2_656 . ?
N1 K2 N2 46.72(3) 2_656 2_656 ?
N1 K2 N4 131.64(4) 2_656 . ?
N1 K2 C8 24.59(3) 2_656 2_656 ?
C8 K2 K1 48.29(2) 2_656 2_656 ?
C8 K2 F1 81.47(3) 2_656 2_656 ?
F4 K1 K2 91.36(2) . 2_646 ?
F4 K1 F2 87.45(3) . 2_656 ?
F4 K1 F8 52.71(3) . . ?
F4 K1 F7 62.43(3) . . ?
F4 K1 O2 112.48(3) . 2_646 ?
F4 K1 N3 106.73(3) . . ?
F4 K1 N2 60.49(3) . . ?
F4 K1 N4 147.31(3) . . ?
F4 K1 N1 106.05(3) . . ?
F4 K1 C34 137.90(4) . 2_646 ?
F2 K1 K2 116.05(2) 2_656 2_646 ?
F2 K1 F8 86.37(3) 2_656 . ?
F2 K1 N4 79.90(3) 2_656 . ?
F2 K1 C34 80.97(4) 2_656 2_646 ?
F8 K1 K2 138.103(18) . 2_646 ?
F7 K1 K2 108.53(2) . 2_646 ?
F7 K1 F2 126.27(3) . 2_656 ?
F7 K1 F8 39.90(2) . . ?
F7 K1 O2 153.52(3) . 2_646 ?
F7 K1 N3 59.39(3) . . ?
F7 K1 N2 64.61(3) . . ?
F7 K1 N4 101.67(3) . . ?
F7 K1 N1 78.22(3) . . ?
F7 K1 C34 150.66(4) . 2_646 ?
O2 K1 K2 45.07(2) 2_646 2_646 ?
O2 K1 F2 77.19(3) 2_646 2_656 ?
O2 K1 F8 158.80(3) 2_646 . ?
O2 K1 N3 139.05(3) 2_646 . ?
O2 K1 N2 89.91(3) 2_646 . ?
O2 K1 N4 94.03(3) 2_646 . ?
O2 K1 N1 78.72(3) 2_646 . ?
O2 K1 C34 25.45(4) 2_646 2_646 ?
N3 K1 K2 146.22(3) . 2_646 ?
N3 K1 F2 93.52(3) . 2_656 ?
N3 K1 F8 54.27(3) . . ?
N3 K1 N4 45.05(3) . . ?
N3 K1 N1 101.72(3) . . ?
N3 K1 C34 114.24(4) . 2_646 ?
N2 K1 K2 45.74(2) . 2_646 ?
N2 K1 F2 137.83(3) . 2_656 ?
N2 K1 F8 93.49(3) . . ?
N2 K1 N3 120.24(4) . . ?
N2 K1 N4 141.66(3) . . ?
N2 K1 N1 46.18(3) . . ?
N2 K1 C34 104.04(4) . 2_646 ?
N4 K1 K2 121.28(2) . 2_646 ?
N4 K1 F8 96.19(3) . . ?
N4 K1 C34 69.76(4) . 2_646 ?
N1 K1 K2 45.01(2) . 2_646 ?
N1 K1 F2 155.49(3) . 2_656 ?
N1 K1 F8 118.11(3) . . ?
N1 K1 N4 97.36(3) . . ?
N1 K1 C34 75.32(4) . 2_646 ?
C34 K1 K2 59.22(3) 2_646 2_646 ?
C34 K1 F8 162.47(4) 2_646 . ?
C30 F11 K2 108.40(9) . . ?
C11 F4 K1 121.81(9) . . ?
K1 F2 K2 86.93(3) 2_646 2_646 ?
C1 F2 K2 106.78(8) . 2_646 ?
C1 F2 K1 108.37(8) . 2_646 ?
C16 F8 K1 93.34(7) . . ?
C16 F7 K1 114.61(8) . . ?
C30 F10 K2 98.05(10) . . ?
C1 F1 K2 100.44(8) . 2_646 ?
K2 O2 K1 89.64(3) . 2_656 ?
C33 O2 K2 104.13(9) . . ?
C33 O2 K1 142.97(10) . 2_656 ?
C33 O2 C34 110.12(12) . . ?
C34 O2 K2 114.41(10) . . ?
C34 O2 K1 94.25(9) . 2_656 ?
C31 O1 K2 126.32(11) . . ?
C32 O1 K2 120.01(9) . . ?
C32 O1 C31 111.05(14) . . ?
K1 N3 K2 89.54(3) . . ?
C22 N3 K2 121.51(9) . . ?
C22 N3 K1 138.02(9) . . ?
C23 N3 K2 86.22(8) . . ?
C23 N3 K1 90.12(9) . . ?
C23 N3 C22 117.15(12) . . ?
F11 C30 C29 112.41(15) . . ?
F11 C30 F12B 98.6(6) . . ?
F10 C30 F11 105.48(13) . . ?
F10 C30 C29 114.26(15) . . ?
F10 C30 F12B 114.0(5) . . ?
F12A C30 F11 113.2(5) . . ?
F12A C30 F10 97.8(4) . . ?
F12A C30 C29 112.7(6) . . ?
F12B C30 C29 110.9(6) . . ?
N2 C9 C10 119.21(13) . . ?
C15 C9 N2 124.39(13) . . ?
C15 C9 C10 116.32(13) . . ?
K2 N2 K1 88.50(3) 2_646 . ?
C9 N2 K2 127.52(9) . 2_646 ?
C9 N2 K1 134.68(9) . . ?
C8 N2 K2 89.73(8) . 2_646 ?
C8 N2 K1 84.23(8) . . ?
C8 N2 C9 117.75(12) . . ?
K2 N4 K1 88.75(3) . . ?
C24 N4 K2 136.87(9) . . ?
C24 N4 K1 124.85(9) . . ?
C23 N4 K2 90.20(8) . . ?
C23 N4 K1 84.39(8) . . ?
C23 N4 C24 116.63(12) . . ?
K2 N1 K1 88.71(3) 2_646 . ?
C8 N1 K2 91.04(8) . 2_646 ?
C8 N1 K1 82.96(8) . . ?
C8 N1 C7 115.92(12) . . ?
C7 N1 K2 142.96(9) . 2_646 ?
C7 N1 K1 117.97(8) . . ?
C18 C19 C20 119.10(16) . . ?
C21 C20 C19 120.83(16) . . ?
C20 C21 C22 121.63(15) . . ?
N3 C22 C21 123.86(13) . . ?
N3 C22 C17 119.46(13) . . ?
C21 C22 C17 116.51(14) . . ?
C28 C29 C30 119.01(14) . . ?
C28 C29 C24 121.28(15) . . ?
C24 C29 C30 119.67(13) . . ?
C27 C28 C29 120.64(15) . . ?
C28 C27 C26 118.94(14) . . ?
C12 C13 C14 119.10(14) . . ?
C13 C14 C15 120.58(15) . . ?
C14 C15 C9 122.06(14) . . ?
F4 C11 F6 105.28(13) . . ?
F4 C11 C10 113.03(12) . . ?
F5 C11 F4 105.59(13) . . ?
F5 C11 F6 105.88(12) . . ?
F5 C11 C10 113.97(14) . . ?
F6 C11 C10 112.37(13) . . ?
C9 C10 C11 118.87(13) . . ?
C12 C10 C9 121.24(14) . . ?
C12 C10 C11 119.88(13) . . ?
C13 C12 C10 120.59(14) . . ?
C27 C26 C25 120.94(15) . . ?
C26 C25 C24 121.27(15) . . ?
N4 C24 C29 119.77(13) . . ?
N4 C24 C25 123.24(13) . . ?
C25 C24 C29 116.92(13) . . ?
N3 C23 N4 120.98(13) . . ?
C19 C18 C17 120.35(15) . . ?
C22 C17 C16 118.77(13) . . ?
C18 C17 C22 121.56(14) . . ?
C18 C17 C16 119.67(13) . . ?
F8 C16 F7 105.63(12) . . ?
F8 C16 C17 113.44(12) . . ?
F9 C16 F8 106.02(11) . . ?
F9 C16 F7 105.38(11) . . ?
F9 C16 C17 113.29(12) . . ?
F7 C16 C17 112.39(12) . . ?
N2 C8 K2 65.96(8) . 2_646 ?
N2 C8 N1 120.78(13) . . ?
N1 C8 K2 64.38(8) . 2_646 ?
O2 C33 C32 110.37(14) . . ?
O1 C32 C33 109.35(13) . . ?
F2 C1 C2 113.66(12) . . ?
F1 C1 F2 104.63(12) . . ?
F1 C1 F3 106.33(12) . . ?
F1 C1 C2 114.02(13) . . ?
F3 C1 F2 104.92(13) . . ?
F3 C1 C2 112.47(12) . . ?
C7 C2 C1 120.11(12) . . ?
C3 C2 C1 118.72(13) . . ?
C3 C2 C7 121.15(13) . . ?
N1 C7 C2 120.09(12) . . ?
N1 C7 C6 122.82(12) . . ?
C6 C7 C2 117.04(12) . . ?
C4 C3 C2 120.56(13) . . ?
C3 C4 C5 119.01(14) . . ?
C6 C5 C4 120.83(14) . . ?
C5 C6 C7 121.41(13) . . ?
O2 C34 K1 60.29(8) . 2_656 ?
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
K2 K1 4.0791(5) 2_656 ?
K2 F11 2.9168(10) . ?
K2 F2 3.1245(11) 2_656 ?
K2 F10 3.1337(11) . ?
K2 F1 3.2688(11) 2_656 ?
K2 O2 2.8877(11) . ?
K2 O1 2.7384(12) . ?
K2 N3 3.0223(12) . ?
K2 N2 2.9222(12) 2_656 ?
K2 N4 2.9286(12) . ?
K2 N1 2.8855(12) 2_656 ?
K2 C8 3.1997(15) 2_656 ?
K1 K2 4.0791(5) 2_646 ?
K1 F4 2.8565(10) . ?
K1 F2 2.9734(10) 2_656 ?
K1 F8 3.3299(10) . ?
K1 F7 2.8851(10) . ?
K1 O2 2.8994(11) 2_646 ?
K1 N3 2.9356(13) . ?
K1 N2 2.9234(12) . ?
K1 N4 3.0702(12) . ?
K1 N1 2.9491(12) . ?
K1 C34 3.3290(19) 2_646 ?
F11 C30 1.353(2) . ?
F4 C11 1.3473(18) . ?
F5 C11 1.3399(19) . ?
F6 C11 1.3490(17) . ?
F2 K2 3.1246(11) 2_646 ?
F2 K1 2.9734(10) 2_646 ?
F2 C1 1.3599(18) . ?
F8 C16 1.3526(17) . ?
F9 C16 1.3428(16) . ?
F7 C16 1.3602(17) . ?
F10 C30 1.350(2) . ?
F1 K2 3.2688(11) 2_646 ?
F1 C1 1.3391(18) . ?
F3 C1 1.3427(17) . ?
O2 K1 2.8994(11) 2_656 ?
O2 C33 1.4273(19) . ?
O2 C34 1.435(2) . ?
O1 C31 1.426(2) . ?
O1 C32 1.415(2) . ?
N3 C22 1.3987(19) . ?
N3 C23 1.3232(18) . ?
C30 C29 1.493(2) . ?
C30 F12A 1.338(13) . ?
C30 F12B 1.372(13) . ?
C9 N2 1.3956(17) . ?
C9 C15 1.396(2) . ?
C9 C10 1.4167(19) . ?
N2 K2 2.9222(12) 2_646 ?
N2 C8 1.3176(17) . ?
N4 C24 1.4000(17) . ?
N4 C23 1.3244(19) . ?
N1 K2 2.8855(12) 2_646 ?
N1 C8 1.3316(17) . ?
N1 C7 1.3935(17) . ?
C19 C20 1.387(2) . ?
C19 C18 1.387(2) . ?
C20 C21 1.381(2) . ?
C21 C22 1.406(2) . ?
C22 C17 1.414(2) . ?
C29 C28 1.394(2) . ?
C29 C24 1.407(2) . ?
C28 C27 1.379(2) . ?
C27 C26 1.385(2) . ?
C13 C14 1.383(2) . ?
C13 C12 1.380(2) . ?
C14 C15 1.387(2) . ?
C11 C10 1.494(2) . ?
C10 C12 1.394(2) . ?
C26 C25 1.388(2) . ?
C25 C24 1.401(2) . ?
C18 C17 1.388(2) . ?
C17 C16 1.493(2) . ?
C8 K2 3.1997(15) 2_646 ?
C33 C32 1.496(2) . ?
C1 C2 1.492(2) . ?
C2 C7 1.4111(19) . ?
C2 C3 1.3935(19) . ?
C7 C6 1.405(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.391(2) . ?
C5 C6 1.383(2) . ?
C34 K1 3.3289(19) 2_656 ?
