#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:52:52 +0200 (lun 06 de sep de 2021) $
#$Revision: 268705 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/77/7707766.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_7707766
loop_
_publ_author_name
'Zhang, Tie'
'Song, Shuang-Teng'
'Zhu, Hao-Nan'
'Chu, Lu-Lu'
'Fu, Da-Wei'
'Zhang, Yi'
_publ_section_title
;
 Unique cation-template three-dimensional hybrid material demonstrates
 dielectric switchable response.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10142
_journal_page_last               10146
_journal_paper_doi               10.1039/d1dt01812d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '3(B5 F20 K1.67), C7 N2, 4(C7 H16 N2)'
_chemical_formula_sum            'C35 H64 B15 F60 K5 N10'
_chemical_formula_weight         2122.61
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0564(3)
_cell_length_b                   10.0564(3)
_cell_length_c                   43.757(6)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.6760
_cell_volume                     3832.3(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            14508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.517
_exptl_absorpt_coefficient_mu    0.474
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0104(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0641
_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)+(0.1041P)²+5.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2111
_reflns_number_total             2291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01812d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707765--7707766.cif.'
_cod_original_cell_volume        3832.3(6)
_cod_database_code               7707766
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
B2 B -0.1882(4) 0.1317(4) 0.05134(8) 0.0318(7) Uani 1 1 d . . . . .
B3 B 0.0042(4) 0.5209(4) 0.14684(8) 0.0361(8) Uani 1 1 d . . . . .
B4 B 0.6311(6) 0.8447(5) 0.2500 0.0332(10) Uani 1 2 d S T P . .
C1 C 0.0209(4) 0.1492(4) 0.12628(7) 0.0405(8) Uani 1 1 d . . . . .
H1A H 0.1236 0.2316 0.1215 0.049 Uiso 1 1 calc R U . . .
H1B H -0.0523 0.1713 0.1164 0.049 Uiso 1 1 calc R U . . .
C2 C -0.0034(4) 0.1382(3) 0.15986(7) 0.0382(8) Uani 1 1 d . . . . .
H2A H -0.1017 0.1296 0.1646 0.046 Uiso 1 1 calc R U . . .
H2B H 0.0766 0.2299 0.1697 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0000 0.0000 0.20523(13) 0.0519(16) Uani 1 3 d S T P . .
H3A H 0.0951 0.0839 0.2125 0.078 Uiso 0.3333 1 calc R U P . .
H3B H -0.0112 -0.0951 0.2125 0.078 Uiso 0.3333 1 calc R U P . .
H3C H -0.0839 0.0112 0.2125 0.078 Uiso 0.3333 1 calc R U P . .
C4 C 0.2160(4) 0.5112(4) 0.07426(8) 0.0467(9) Uani 1 1 d . . . . .
H4A H 0.2445 0.4360 0.0803 0.056 Uiso 1 1 calc R U . . .
H4B H 0.1168 0.4819 0.0832 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2069(3) 0.5156(3) 0.04057(7) 0.0340(7) Uani 1 1 d . . . . .
H5A H 0.1082 0.5026 0.0346 0.041 Uiso 1 1 calc R U . . .
H5B H 0.2166 0.4325 0.0317 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3333 0.6667 -0.00464(13) 0.0510(16) Uani 1 3 d S T P . .
H6A H 0.3639 0.5959 -0.0120 0.076 Uiso 0.3333 1 calc R U P . .
H6B H 0.4041 0.7680 -0.0120 0.076 Uiso 0.3333 1 calc R U P . .
H6C H 0.2320 0.6361 -0.0120 0.076 Uiso 0.3333 1 calc R U P . .
C7 C 0.6667 0.3333 0.20587(19) 0.0518(18) Uani 0.25 3 d S T P . .
N5' N 0.6667 0.3333 0.20587(19) 0.0518(18) Uani 0.5 3 d S T P . .
C8 C 0.5201(10) 0.1986(10) 0.22026(19) 0.064(2) Uani 0.5 1 d . . P . .
C9 C 0.5298(5) 0.1884(5) 0.2500 0.0580(17) Uani 1 2 d S T P . .
F1 F -0.1690(2) 0.0152(2) 0.06331(5) 0.0537(6) Uani 1 1 d . . . . .
F2 F -0.1063(3) 0.1841(3) 0.02503(5) 0.0633(7) Uani 1 1 d . . . . .
F3 F -0.3412(3) 0.0769(3) 0.04647(7) 0.0811(9) Uani 1 1 d . . . . .
F4 F -0.1348(3) 0.2524(3) 0.07131(5) 0.0669(7) Uani 1 1 d . . . . .
F5 F -0.1219(3) 0.3751(3) 0.14838(7) 0.0700(8) Uani 1 1 d . . . . .
F6 F -0.0143(4) 0.5924(3) 0.12209(6) 0.0768(8) Uani 1 1 d . . . . .
F7 F 0.1368(3) 0.5125(3) 0.14339(6) 0.0696(8) Uani 1 1 d . . . . .
F8 F 0.0161(3) 0.6033(3) 0.17235(6) 0.0755(8) Uani 1 1 d . . . . .
F9 F 0.6391(3) 0.7704(3) 0.22454(5) 0.0638(7) Uani 1 1 d . . . . .
F11 F 0.7499(3) 0.9967(3) 0.2500 0.0516(8) Uani 1 2 d S T P . .
F12 F 0.1583(4) 0.6510(3) 0.2500 0.0626(9) Uani 1 2 d S T P . .
K1 K -0.3333 0.3333 0.09991(3) 0.0412(4) Uani 1 3 d S T P . .
K3 K 0.3333 0.6667 0.19690(3) 0.0409(4) Uani 1 3 d S T P . .
K5 K 0.0000 0.0000 0.0000 0.0439(5) Uani 1 6 d S T P . .
N1 N 0.0000 0.0000 0.17143(9) 0.0266(9) Uani 1 3 d S T P . .
N2 N 0.0000 0.0000 0.11506(10) 0.0316(9) Uani 1 3 d S T P . .
H2 H 0.0000 0.0000 0.0927 0.038 Uiso 1 3 calc R U P . .
N3 N 0.3333 0.6667 0.08548(11) 0.0376(10) Uani 1 3 d S T P . .
H3 H 0.3333 0.6667 0.1079 0.045 Uiso 1 3 calc R U P . .
N4 N 0.3333 0.6667 0.02904(9) 0.0244(8) Uani 1 3 d S T P . .
N5 N 0.6667 0.3333 0.23343(19) 0.055(2) Uani 0.5 3 d S T P . .
C7' C 0.6667 0.3333 0.23343(19) 0.055(2) Uani 0.25 3 d S T P . .
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'
B B 0.0013 0.0007 '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
F2 B2 F3 111.5(3) . . ?
F2 B2 F4 107.7(3) . . ?
F3 B2 F4 108.8(3) . . ?
F2 B2 F1 109.6(3) . . ?
F3 B2 F1 108.8(3) . . ?
F4 B2 F1 110.5(3) . . ?
F8 B3 F6 108.9(3) . . ?
F8 B3 F5 111.2(3) . . ?
F6 B3 F5 107.7(3) . . ?
F8 B3 F7 109.4(3) . . ?
F6 B3 F7 109.6(3) . . ?
F5 B3 F7 110.0(3) . . ?
F9 B4 F9 109.3(4) . 10_556 ?
F9 B4 F12 108.8(3) . 8_566 ?
F9 B4 F12 108.8(3) 10_556 8_566 ?
F9 B4 F11 110.4(3) . . ?
F9 B4 F11 110.4(3) 10_556 . ?
F12 B4 F11 109.1(4) 8_566 . ?
F9 B4 K3 122.1(3) . 8_566 ?
F9 B4 K3 56.43(19) 10_556 8_566 ?
F12 B4 K3 52.47(13) 8_566 8_566 ?
F11 B4 K3 127.43(16) . 8_566 ?
F9 B4 K3 56.43(19) . . ?
F9 B4 K3 122.1(3) 10_556 . ?
F12 B4 K3 52.47(13) 8_566 . ?
F11 B4 K3 127.43(16) . . ?
K3 B4 K3 83.35(11) 8_566 . ?
C2 C1 N2 108.4(3) . . ?
C2 C1 H1A 110.0 . . ?
N2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 N1 109.0(3) . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
N1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N3 108.9(3) . . ?
C5 C4 H4A 109.9 . . ?
N3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
N3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 N4 109.4(3) . . ?
C4 C5 H5A 109.8 . . ?
N4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
N4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C8 66.1(4) . 5_665 ?
N5 C7 C8 66.1(4) . . ?
C8 C7 C8 104.7(5) 5_665 . ?
N5 C7 C8 66.1(4) . 3_655 ?
C8 C7 C8 104.6(5) 5_665 3_655 ?
C8 C7 C8 104.7(5) . 3_655 ?
C9 C8 C7 113.3(6) . . ?
C8 C9 C8 164.8(10) 10_556 . ?
C8 C9 C7' 62.7(5) 10_556 8_666 ?
C8 C9 C7' 116.3(5) . 8_666 ?
C8 C9 N5 62.7(5) 10_556 8_666 ?
C8 C9 N5 116.3(5) . 8_666 ?
C7' C9 N5 0.0 8_666 8_666 ?
B2 F1 K5 90.84(18) . . ?
B2 F2 K5 115.83(19) . . ?
B2 F4 K1 121.5(2) . . ?
B3 F5 K1 109.8(2) . . ?
B3 F6 K1 99.3(2) . . ?
B3 F7 K3 107.0(2) . . ?
B3 F8 K3 100.2(2) . . ?
B4 F9 K3 101.0(2) . . ?
B4 F12 K3 105.17(15) 3_665 8_566 ?
B4 F12 K3 105.17(15) 3_665 . ?
K3 F12 K3 108.04(11) 8_566 . ?
F4 K1 F4 101.57(7) . 5_455 ?
F4 K1 F4 101.57(7) . 3_565 ?
F4 K1 F4 101.56(7) 5_455 3_565 ?
F4 K1 F5 111.08(7) . 5_455 ?
F4 K1 F5 77.86(8) 5_455 5_455 ?
F4 K1 F5 146.86(7) 3_565 5_455 ?
F4 K1 F5 146.86(7) . 3_565 ?
F4 K1 F5 111.08(7) 5_455 3_565 ?
F4 K1 F5 77.86(8) 3_565 3_565 ?
F5 K1 F5 71.79(9) 5_455 3_565 ?
F4 K1 F5 77.86(8) . . ?
F4 K1 F5 146.86(7) 5_455 . ?
F4 K1 F5 111.08(7) 3_565 . ?
F5 K1 F5 71.79(9) 5_455 . ?
F5 K1 F5 71.79(9) 3_565 . ?
F4 K1 F6 78.23(7) . . ?
F4 K1 F6 169.90(8) 5_455 . ?
F4 K1 F6 68.78(6) 3_565 . ?
F5 K1 F6 111.77(8) 5_455 . ?
F5 K1 F6 70.66(7) 3_565 . ?
F5 K1 F6 43.19(6) . . ?
F4 K1 F6 68.78(6) . 5_455 ?
F4 K1 F6 78.23(7) 5_455 5_455 ?
F4 K1 F6 169.90(8) 3_565 5_455 ?
F5 K1 F6 43.19(6) 5_455 5_455 ?
F5 K1 F6 111.77(8) 3_565 5_455 ?
F5 K1 F6 70.66(7) . 5_455 ?
F6 K1 F6 110.72(5) . 5_455 ?
F4 K1 F6 169.90(8) . 3_565 ?
F4 K1 F6 68.78(6) 5_455 3_565 ?
F4 K1 F6 78.23(7) 3_565 3_565 ?
F5 K1 F6 70.66(7) 5_455 3_565 ?
F5 K1 F6 43.19(6) 3_565 3_565 ?
F5 K1 F6 111.77(8) . 3_565 ?
F6 K1 F6 110.72(5) . 3_565 ?
F6 K1 F6 110.72(5) 5_455 3_565 ?
F12 K3 F12 61.17(9) 8_566 3_665 ?
F12 K3 F12 61.17(9) 8_566 . ?
F12 K3 F12 61.17(9) 3_665 . ?
F12 K3 F7 170.05(8) 8_566 . ?
F12 K3 F7 123.87(8) 3_665 . ?
F12 K3 F7 112.44(8) . . ?
F12 K3 F7 112.44(8) 8_566 5_565 ?
F12 K3 F7 170.06(8) 3_665 5_565 ?
F12 K3 F7 123.87(8) . 5_565 ?
F7 K3 F7 63.75(9) . 5_565 ?
F12 K3 F7 123.87(8) 8_566 3_665 ?
F12 K3 F7 112.44(8) 3_665 3_665 ?
F12 K3 F7 170.06(8) . 3_665 ?
F7 K3 F7 63.75(9) . 3_665 ?
F7 K3 F7 63.75(9) 5_565 3_665 ?
F12 K3 F9 61.96(8) 8_566 3_665 ?
F12 K3 F9 100.87(8) 3_665 3_665 ?
F12 K3 F9 44.91(7) . 3_665 ?
F7 K3 F9 108.10(7) . 3_665 ?
F7 K3 F9 81.22(7) 5_565 3_665 ?
F7 K3 F9 144.24(7) 3_665 3_665 ?
F12 K3 F9 100.87(8) 8_566 5_565 ?
F12 K3 F9 44.91(7) 3_665 5_565 ?
F12 K3 F9 61.96(8) . 5_565 ?
F7 K3 F9 81.22(7) . 5_565 ?
F7 K3 F9 144.24(7) 5_565 5_565 ?
F7 K3 F9 108.10(7) 3_665 5_565 ?
F9 K3 F9 104.52(6) 3_665 5_565 ?
F12 K3 F9 44.91(7) 8_566 . ?
F12 K3 F9 61.95(8) 3_665 . ?
F12 K3 F9 100.87(8) . . ?
F7 K3 F9 144.24(7) . . ?
F7 K3 F9 108.10(7) 5_565 . ?
F7 K3 F9 81.22(7) 3_665 . ?
F9 K3 F9 104.51(6) 3_665 . ?
F9 K3 F9 104.51(6) 5_565 . ?
F12 K3 F8 127.23(8) 8_566 . ?
F12 K3 F8 120.09(8) 3_665 . ?
F12 K3 F8 74.39(7) . . ?
F7 K3 F8 43.24(6) . . ?
F7 K3 F8 69.73(7) 5_565 . ?
F7 K3 F8 104.76(8) 3_665 . ?
F9 K3 F8 66.78(6) 3_665 . ?
F9 K3 F8 80.10(7) 5_565 . ?
F9 K3 F8 171.12(7) . . ?
F12 K3 F8 74.39(7) 8_566 5_565 ?
F12 K3 F8 127.23(8) 3_665 5_565 ?
F12 K3 F8 120.09(8) . 5_565 ?
F7 K3 F8 104.76(8) . 5_565 ?
F7 K3 F8 43.24(6) 5_565 5_565 ?
F7 K3 F8 69.73(7) 3_665 5_565 ?
F9 K3 F8 80.11(7) 3_665 5_565 ?
F9 K3 F8 171.12(7) 5_565 5_565 ?
F9 K3 F8 66.78(6) . 5_565 ?
F8 K3 F8 108.76(5) . 5_565 ?
F12 K3 F8 120.09(8) 8_566 3_665 ?
F12 K3 F8 74.39(7) 3_665 3_665 ?
F12 K3 F8 127.23(8) . 3_665 ?
F7 K3 F8 69.73(7) . 3_665 ?
F7 K3 F8 104.76(8) 5_565 3_665 ?
F7 K3 F8 43.24(6) 3_665 3_665 ?
F9 K3 F8 171.12(7) 3_665 3_665 ?
F9 K3 F8 66.78(6) 5_565 3_665 ?
F9 K3 F8 80.11(7) . 3_665 ?
F8 K3 F8 108.76(5) . 3_665 ?
F8 K3 F8 108.76(5) 5_565 3_665 ?
F2 K5 F2 74.47(5) . 11 ?
F2 K5 F2 105.53(5) . 5 ?
F2 K5 F2 180.00(14) 11 5 ?
F2 K5 F2 74.47(5) . 9 ?
F2 K5 F2 105.53(5) 11 9 ?
F2 K5 F2 74.47(5) 5 9 ?
F2 K5 F2 105.53(5) . 3 ?
F2 K5 F2 74.47(5) 11 3 ?
F2 K5 F2 105.53(5) 5 3 ?
F2 K5 F2 180.00(11) 9 3 ?
F2 K5 F2 180.0 . 7 ?
F2 K5 F2 105.53(5) 11 7 ?
F2 K5 F2 74.47(5) 5 7 ?
F2 K5 F2 105.53(5) 9 7 ?
F2 K5 F2 74.47(5) 3 7 ?
F2 K5 F1 96.76(6) . 3 ?
F2 K5 F1 111.74(6) 11 3 ?
F2 K5 F1 68.26(6) 5 3 ?
F2 K5 F1 137.78(6) 9 3 ?
F2 K5 F1 42.22(6) 3 3 ?
F2 K5 F1 83.24(6) 7 3 ?
F2 K5 F1 83.24(6) . 9 ?
F2 K5 F1 68.26(6) 11 9 ?
F2 K5 F1 111.74(6) 5 9 ?
F2 K5 F1 42.22(6) 9 9 ?
F2 K5 F1 137.78(6) 3 9 ?
F2 K5 F1 96.76(6) 7 9 ?
F1 K5 F1 180.00(9) 3 9 ?
F2 K5 F1 42.22(6) . . ?
F2 K5 F1 83.24(6) 11 . ?
F2 K5 F1 96.76(6) 5 . ?
F2 K5 F1 111.74(6) 9 . ?
F2 K5 F1 68.26(6) 3 . ?
F2 K5 F1 137.78(6) 7 . ?
F1 K5 F1 55.85(6) 3 . ?
F1 K5 F1 124.15(6) 9 . ?
F2 K5 F1 68.27(6) . 5 ?
F2 K5 F1 137.78(6) 11 5 ?
F2 K5 F1 42.22(6) 5 5 ?
F2 K5 F1 83.24(6) 9 5 ?
F2 K5 F1 96.76(6) 3 5 ?
F2 K5 F1 111.74(6) 7 5 ?
F1 K5 F1 55.85(6) 3 5 ?
F1 K5 F1 124.15(6) 9 5 ?
F1 K5 F1 55.85(6) . 5 ?
F2 K5 F1 111.73(6) . 11 ?
F2 K5 F1 42.22(6) 11 11 ?
F2 K5 F1 137.78(6) 5 11 ?
F2 K5 F1 96.76(6) 9 11 ?
F2 K5 F1 83.24(6) 3 11 ?
F2 K5 F1 68.26(6) 7 11 ?
F1 K5 F1 124.15(6) 3 11 ?
F1 K5 F1 55.85(6) 9 11 ?
F1 K5 F1 124.15(6) . 11 ?
F1 K5 F1 180.00(4) 5 11 ?
F2 K5 F1 137.78(6) . 7 ?
F2 K5 F1 96.76(6) 11 7 ?
F2 K5 F1 83.24(6) 5 7 ?
F2 K5 F1 68.26(6) 9 7 ?
F2 K5 F1 111.74(6) 3 7 ?
F2 K5 F1 42.22(6) 7 7 ?
F1 K5 F1 124.15(6) 3 7 ?
F1 K5 F1 55.85(6) 9 7 ?
F1 K5 F1 180.0 . 7 ?
F1 K5 F1 124.15(6) 5 7 ?
F1 K5 F1 55.85(6) 11 7 ?
C3 N1 C2 109.79(19) . 5 ?
C3 N1 C2 109.79(19) . . ?
C2 N1 C2 109.15(19) 5 . ?
C3 N1 C2 109.79(19) . 3 ?
C2 N1 C2 109.15(19) 5 3 ?
C2 N1 C2 109.15(19) . 3 ?
C1 N2 C1 109.72(19) 3 5 ?
C1 N2 C1 109.72(19) 3 . ?
C1 N2 C1 109.72(19) 5 . ?
C1 N2 H2 109.2 3 . ?
C1 N2 H2 109.2 5 . ?
C1 N2 H2 109.2 . . ?
C4 N3 C4 109.8(2) 5_565 3_665 ?
C4 N3 C4 109.8(2) 5_565 . ?
C4 N3 C4 109.8(2) 3_665 . ?
C4 N3 H3 109.2 5_565 . ?
C4 N3 H3 109.2 3_665 . ?
C4 N3 H3 109.2 . . ?
C6 N4 C5 109.66(18) . . ?
C6 N4 C5 109.67(18) . 3_665 ?
C5 N4 C5 109.28(19) . 3_665 ?
C6 N4 C5 109.67(18) . 5_565 ?
C5 N4 C5 109.28(19) . 5_565 ?
C5 N4 C5 109.27(19) 3_665 5_565 ?
C7 N5 C7' 180.0 . 8_666 ?
C7 N5 N5 180.0 . 8_666 ?
C7' N5 N5 0.0 8_666 8_666 ?
C7 N5 C8 67.9(5) . 5_665 ?
C7' N5 C8 112.1(5) 8_666 5_665 ?
N5 N5 C8 112.1(5) 8_666 5_665 ?
C7 N5 C8 67.9(5) . 3_655 ?
C7' N5 C8 112.1(5) 8_666 3_655 ?
N5 N5 C8 112.1(5) 8_666 3_655 ?
C8 N5 C8 106.7(5) 5_665 3_655 ?
C7 N5 C9 117.1(3) . 3_655 ?
C7' N5 C9 62.9(3) 8_666 3_655 ?
N5 N5 C9 62.9(3) 8_666 3_655 ?
C8 N5 C9 119.6(4) 5_665 3_655 ?
C8 N5 C9 49.6(3) 3_655 3_655 ?
C7 N5 C9 117.1(3) . 8_666 ?
C7' N5 C9 62.9(3) 8_666 8_666 ?
N5 N5 C9 62.9(3) 8_666 8_666 ?
C8 N5 C9 49.6(3) 5_665 8_666 ?
C8 N5 C9 131.9(5) 3_655 8_666 ?
C9 N5 C9 100.9(4) 3_655 8_666 ?
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
B2 F2 1.359(4) . ?
B2 F3 1.367(4) . ?
B2 F4 1.368(4) . ?
B2 F1 1.383(4) . ?
B3 F8 1.360(4) . ?
B3 F6 1.363(4) . ?
B3 F5 1.379(4) . ?
B3 F7 1.386(4) . ?
B4 F9 1.366(3) . ?
B4 F9 1.366(3) 10_556 ?
B4 F12 1.377(6) 8_566 ?
B4 F11 1.392(5) . ?
B4 K3 3.494(4) 8_566 ?
B4 K3 3.494(4) . ?
C1 C2 1.484(4) . ?
C1 N2 1.491(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.496(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.479(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.479(5) . ?
C4 N3 1.494(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N4 1.499(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.474(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N5 1.206(11) . ?
C7 C8 1.552(9) 5_665 ?
C7 C8 1.552(9) . ?
C7 C8 1.552(9) 3_655 ?
C8 C9 1.313(9) . ?
C9 C8 1.313(9) 10_556 ?
C9 C7' 1.593(5) 8_666 ?
C9 N5 1.593(5) 8_666 ?
F1 K5 3.293(2) . ?
F2 K5 2.784(2) . ?
F4 K1 2.801(3) . ?
F5 K1 2.882(3) . ?
F6 K1 3.108(3) . ?
F7 K3 2.954(3) . ?
F8 K3 3.116(3) . ?
F9 K3 2.966(3) . ?
F12 B4 1.377(6) 3_665 ?
F12 K3 2.871(2) 8_566 ?
F12 K3 2.871(2) . ?
K1 F4 2.801(3) 5_455 ?
K1 F4 2.801(3) 3_565 ?
K1 F5 2.882(3) 5_455 ?
K1 F5 2.882(3) 3_565 ?
K1 F6 3.108(3) 5_455 ?
K1 F6 3.108(3) 3_565 ?
K3 F12 2.871(2) 8_566 ?
K3 F12 2.871(2) 3_665 ?
K3 F7 2.954(3) 5_565 ?
K3 F7 2.954(3) 3_665 ?
K3 F9 2.966(3) 3_665 ?
K3 F9 2.966(3) 5_565 ?
K3 F8 3.116(3) 5_565 ?
K3 F8 3.116(3) 3_665 ?
K5 F2 2.784(2) 11 ?
K5 F2 2.784(2) 5 ?
K5 F2 2.784(2) 9 ?
K5 F2 2.784(2) 3 ?
K5 F2 2.784(2) 7 ?
K5 F1 3.293(2) 3 ?
K5 F1 3.293(2) 9 ?
K5 F1 3.293(2) 5 ?
K5 F1 3.293(2) 11 ?
K5 F1 3.293(2) 7 ?
N1 C2 1.496(3) 5 ?
N1 C2 1.496(3) 3 ?
N2 C1 1.491(3) 3 ?
N2 C1 1.491(3) 5 ?
N2 H2 0.9800 . ?
N3 C4 1.494(4) 5_565 ?
N3 C4 1.494(4) 3_665 ?
N3 H3 0.9800 . ?
N4 C5 1.499(3) 3_665 ?
N4 C5 1.499(3) 5_565 ?
N5 C7' 1.450(17) 8_666 ?
N5 N5 1.450(17) 8_666 ?
N5 C8 1.531(8) 5_665 ?
N5 C8 1.531(8) 3_655 ?
N5 C9 1.593(5) 3_655 ?
N5 C9 1.593(5) 8_666 ?
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
N2 C1 C2 N1 14.3(3) . . . . ?
N3 C4 C5 N4 8.1(4) . . . . ?
N5 C7 C8 C9 -8.3(5) . . . . ?
C8 C7 C8 C9 -63.1(7) 5_665 . . . ?
C8 C7 C8 C9 46.6(7) 3_655 . . . ?
C7 C8 C9 C8 97(3) . . . 10_556 ?
C7 C8 C9 C7' 14.1(9) . . . 8_666 ?
C7 C8 C9 N5 14.1(9) . . . 8_666 ?
F2 B2 F1 K5 -10.5(3) . . . . ?
F3 B2 F1 K5 111.6(3) . . . . ?
F4 B2 F1 K5 -129.1(2) . . . . ?
F3 B2 F2 K5 -106.6(3) . . . . ?
F4 B2 F2 K5 134.1(2) . . . . ?
F1 B2 F2 K5 13.9(3) . . . . ?
F2 B2 F4 K1 127.0(2) . . . . ?
F3 B2 F4 K1 6.1(4) . . . . ?
F1 B2 F4 K1 -113.3(2) . . . . ?
F8 B3 F5 K1 117.4(3) . . . . ?
F6 B3 F5 K1 -1.8(3) . . . . ?
F7 B3 F5 K1 -121.2(2) . . . . ?
F8 B3 F6 K1 -119.1(3) . . . . ?
F5 B3 F6 K1 1.6(3) . . . . ?
F7 B3 F6 K1 121.2(2) . . . . ?
F8 B3 F7 K3 3.3(3) . . . . ?
F6 B3 F7 K3 122.7(3) . . . . ?
F5 B3 F7 K3 -119.1(2) . . . . ?
F6 B3 F8 K3 -122.8(3) . . . . ?
F5 B3 F8 K3 118.6(2) . . . . ?
F7 B3 F8 K3 -3.1(3) . . . . ?
F9 B4 F9 K3 116.3(3) 10_556 . . . ?
F12 B4 F9 K3 -2.4(3) 8_566 . . . ?
F11 B4 F9 K3 -122.1(3) . . . . ?
K3 B4 F9 K3 54.5(2) 8_566 . . . ?
C1 C2 N1 C3 171.3(2) . . . . ?
C1 C2 N1 C2 50.9(3) . . . 5 ?
C1 C2 N1 C2 -68.3(3) . . . 3 ?
C2 C1 N2 C1 51.7(3) . . . 3 ?
C2 C1 N2 C1 -69.0(3) . . . 5 ?
C5 C4 N3 C4 55.4(3) . . . 5_565 ?
C5 C4 N3 C4 -65.3(3) . . . 3_665 ?
C4 C5 N4 C6 175.1(2) . . . . ?
C4 C5 N4 C5 54.8(3) . . . 3_665 ?
C4 C5 N4 C5 -64.7(3) . . . 5_565 ?
C8 C7 N5 C8 -120.001(3) . . . 5_665 ?
C8 C7 N5 C8 120.000(3) 3_655 . . 5_665 ?
C8 C7 N5 C8 -120.000(5) 5_665 . . 3_655 ?
C8 C7 N5 C8 119.999(5) . . . 3_655 ?
C8 C7 N5 C9 -113.0(5) 5_665 . . 3_655 ?
C8 C7 N5 C9 127.0(5) . . . 3_655 ?
C8 C7 N5 C9 7.0(5) 3_655 . . 3_655 ?
C8 C7 N5 C9 7.0(5) 5_665 . . 8_666 ?
C8 C7 N5 C9 -113.0(5) . . . 8_666 ?
C8 C7 N5 C9 127.0(5) 3_655 . . 8_666 ?
