#------------------------------------------------------------------------------
#$Date: 2017-06-27 04:13:01 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/63/1546385.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_1546385
loop_
_publ_author_name
'Landmann, Johannes'
'Hennig, Philipp T.'
'Ignat'ev, Nikolai'
'Finze, Maik'
_publ_section_title
;
 Borylation of Fluorinated Arenes with the Boron-centred Nucleophile
 B(CN)32− -- a Unique Entry to Aryltricyanoborates
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02249B
_journal_year                    2017
_chemical_formula_moiety         'C26 H16 B2 F8 K2 N6 O2'
_chemical_formula_sum            'C26 H16 B2 F8 K2 N6 O2'
_chemical_formula_weight         696.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-09 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.050(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.487(4)
_cell_length_b                   12.3676(16)
_cell_length_c                   8.8225(11)
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.31
_cell_volume                     3100.5(7)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.785
_diffrn_reflns_theta_min         1.433
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0301
_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)+(0.0269P)²+0.5359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5996
_reflns_number_total             6608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc02249b2.cif
_cod_data_source_block           JL027_JL_KBP2thf
_cod_original_cell_volume        3100.6(7)
_cod_database_code               1546385
_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.
;
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
K1 K 0.32138(2) 0.83084(5) 0.99531(7) 0.02035(14) Uani 1 1 d . .
N1 N 0.73101(8) 0.37086(19) 0.8396(3) 0.0216(5) Uani 1 1 d . .
O1 O 0.33523(7) 0.92171(17) 0.7208(2) 0.0255(5) Uani 1 1 d . .
C1 C 0.70104(9) 0.3148(2) 0.7968(3) 0.0167(6) Uani 1 1 d . .
B1 B 0.66215(10) 0.2292(3) 0.7348(4) 0.0153(6) Uani 1 1 d . .
O2 O 0.41513(7) 0.82130(19) 1.0508(3) 0.0403(6) Uani 1 1 d . .
K2 K 0.22979(2) 0.58717(4) 0.20605(6) 0.01681(13) Uani 1 1 d . .
N2 N 0.67680(8) 0.04590(19) 0.9078(3) 0.0203(5) Uani 1 1 d . .
C2 C 0.67083(9) 0.1209(2) 0.8346(3) 0.0147(6) Uani 1 1 d . .
B2 B 0.30967(10) 0.4607(3) 0.7470(4) 0.0164(6) Uani 1 1 d . .
C4 C 0.30377(9) 0.5507(2) 0.8743(3) 0.0180(6) Uani 1 1 d . .
N4 N 0.29995(9) 0.6143(2) 0.9665(3) 0.0261(6) Uani 1 1 d . .
C3 C 0.67173(9) 0.2019(2) 0.5634(3) 0.0166(6) Uani 1 1 d . .
N3 N 0.67832(9) 0.1817(2) 0.4404(3) 0.0255(6) Uani 1 1 d . .
C5 C 0.29625(10) 0.5140(2) 0.5839(4) 0.0210(6) Uani 1 1 d . .
N5 N 0.28594(9) 0.5496(2) 0.4674(3) 0.0329(7) Uani 1 1 d . .
C6 C 0.27114(10) 0.3692(2) 0.7673(3) 0.0170(6) Uani 1 1 d . .
N6 N 0.24168(8) 0.30821(19) 0.7787(3) 0.0216(6) Uani 1 1 d . .
C11 C 0.60793(9) 0.2674(2) 0.7460(3) 0.0157(6) Uani 1 1 d . .
C12 C 0.59319(9) 0.3634(2) 0.8068(3) 0.0155(6) Uani 1 1 d . .
F12 F 0.62480(5) 0.43747(13) 0.86129(19) 0.0221(4) Uani 1 1 d . .
C14 C 0.51038(9) 0.3202(2) 0.7638(3) 0.0179(6) Uani 1 1 d . .
C13 C 0.54619(10) 0.3893(2) 0.8166(3) 0.0178(6) Uani 1 1 d . .
F13 F 0.53545(5) 0.48349(13) 0.88114(19) 0.0252(4) Uani 1 1 d . .
C15 C 0.52440(9) 0.2224(2) 0.7042(3) 0.0185(6) Uani 1 1 d . .
F15 F 0.49183(5) 0.15057(13) 0.6517(2) 0.0250(4) Uani 1 1 d . .
C16 C 0.57151(10) 0.1983(2) 0.6950(3) 0.0173(6) Uani 1 1 d . .
F16 F 0.58226(5) 0.10252(13) 0.63286(18) 0.0235(4) Uani 1 1 d . .
C17 C 0.46023(9) 0.3518(2) 0.7634(3) 0.0182(6) Uani 1 1 d . .
C19 C 0.39848(10) 0.4810(2) 0.6980(3) 0.0210(6) Uani 1 1 d . .
F19 F 0.38758(5) 0.57883(14) 0.6374(2) 0.0308(4) Uani 1 1 d . .
C18 C 0.44480(9) 0.4488(2) 0.6981(3) 0.0212(6) Uani 1 1 d . .
F18 F 0.47540(6) 0.51347(15) 0.6327(2) 0.0318(4) Uani 1 1 d . .
C20 C 0.36385(9) 0.4182(2) 0.7565(3) 0.0157(6) Uani 1 1 d . .
C21 C 0.37971(9) 0.3214(2) 0.8220(3) 0.0160(6) Uani 1 1 d . .
F21 F 0.34945(5) 0.25585(12) 0.88925(18) 0.0203(4) Uani 1 1 d . .
C22 C 0.42619(10) 0.2893(2) 0.8261(3) 0.0163(6) Uani 1 1 d . .
F22 F 0.43852(6) 0.19581(13) 0.89628(19) 0.0225(4) Uani 1 1 d . .
C30 C 0.43839(13) 0.9079(3) 1.1336(4) 0.0404(9) Uani 1 1 d . .
H30A H 0.4171 0.9405 1.2049 0.048 Uiso 1 1 calc R U
H30B H 0.4479 0.9647 1.0628 0.048 Uiso 1 1 calc R U
C31 C 0.48100(13) 0.8608(3) 1.2194(5) 0.0456(10) Uani 1 1 d . .
H31A H 0.4882 0.8988 1.3171 0.055 Uiso 1 1 calc R U
H31B H 0.5089 0.8636 1.1587 0.055 Uiso 1 1 calc R U
C32 C 0.46534(14) 0.7444(3) 1.2446(5) 0.0562(12) Uani 1 1 d . .
H32A H 0.4927 0.6950 1.2579 0.067 Uiso 1 1 calc R U
H32B H 0.4465 0.7387 1.3342 0.067 Uiso 1 1 calc R U
C33 C 0.43587(13) 0.7202(3) 1.0992(5) 0.0462(10) Uani 1 1 d . .
H33A H 0.4558 0.6913 1.0210 0.055 Uiso 1 1 calc R U
H33B H 0.4112 0.6665 1.1177 0.055 Uiso 1 1 calc R U
C40 C 0.38330(10) 0.9529(3) 0.6994(4) 0.0297(7) Uani 1 1 d . .
H40A H 0.4030 0.9470 0.7960 0.036 Uiso 1 1 calc R U
H40B H 0.3846 1.0283 0.6622 0.036 Uiso 1 1 calc R U
C41 C 0.40005(11) 0.8748(3) 0.5822(4) 0.0363(8) Uani 1 1 d . .
H41A H 0.4120 0.8068 0.6301 0.044 Uiso 1 1 calc R U
H41B H 0.4249 0.9074 0.5241 0.044 Uiso 1 1 calc R U
C42 C 0.35529(11) 0.8556(3) 0.4819(4) 0.0388(9) Uani 1 1 d . .
H42A H 0.3499 0.9143 0.4063 0.047 Uiso 1 1 calc R U
H42B H 0.3564 0.7855 0.4281 0.047 Uiso 1 1 calc R U
C43 C 0.31806(11) 0.8552(3) 0.5935(4) 0.0396(9) Uani 1 1 d . .
H43A H 0.2883 0.8851 0.5463 0.047 Uiso 1 1 calc R U
H43B H 0.3122 0.7806 0.6279 0.047 Uiso 1 1 calc R U
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'
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
O2 K1 O1 88.60(7) . .
O2 K1 N4 100.68(7) . .
O1 K1 N4 111.35(7) . .
O2 K1 N6 123.21(8) . 4_557
O1 K1 N6 144.86(7) . 4_557
N4 K1 N6 79.57(7) . 4_557
O2 K1 N2 89.38(7) . 2_667
O1 K1 N2 83.02(7) . 2_667
N4 K1 N2 162.43(8) . 2_667
N6 K1 N2 82.87(7) 4_557 2_667
O2 K1 N1 160.23(8) . 3_455
O1 K1 N1 71.64(6) . 3_455
N4 K1 N1 86.45(7) . 3_455
N6 K1 N1 76.04(7) 4_557 3_455
N2 K1 N1 88.80(7) 2_667 3_455
O2 K1 C6 132.55(7) . 4_557
O1 K1 C6 129.52(7) . 4_557
N4 K1 C6 90.90(7) . 4_557
N6 K1 C6 16.16(6) 4_557 4_557
N2 K1 C6 71.79(7) 2_667 4_557
N1 K1 C6 64.99(7) 3_455 4_557
O2 K1 K2 117.24(6) . 4_556
O1 K1 K2 47.71(4) . 4_556
N4 K1 K2 132.88(6) . 4_556
N6 K1 K2 99.77(5) 4_557 4_556
N2 K1 K2 50.09(5) 2_667 4_556
N1 K1 K2 48.97(5) 3_455 4_556
C6 K1 K2 83.62(5) 4_557 4_556
O2 K1 K2 119.76(6) . 1_556
O1 K1 K2 140.58(5) . 1_556
N4 K1 K2 41.57(6) . 1_556
N6 K1 K2 38.01(5) 4_557 1_556
N2 K1 K2 120.86(5) 2_667 1_556
N1 K1 K2 77.63(5) 3_455 1_556
C6 K1 K2 50.16(5) 4_557 1_556
K2 K1 K2 122.058(17) 4_556 1_556
C1 N1 K1 132.5(2) . 3_545
C1 N1 K2 142.2(2) . 2_656
K1 N1 K2 83.46(6) 3_545 2_656
C40 O1 C43 108.7(2) . .
C40 O1 K1 115.08(17) . .
C43 O1 K1 113.1(2) . .
C40 O1 K2 118.15(17) . 4_556
C43 O1 K2 113.06(17) . 4_556
K1 O1 K2 87.59(6) . 4_556
N1 C1 B1 175.5(3) . .
C3 B1 C1 107.7(2) . .
C3 B1 C2 108.2(2) . .
C1 B1 C2 106.7(2) . .
C3 B1 C11 110.3(2) . .
C1 B1 C11 115.1(2) . .
C2 B1 C11 108.6(2) . .
C30 O2 C33 109.5(3) . .
C30 O2 K1 118.61(19) . .
C33 O2 K1 118.4(2) . .
N5 K2 N6 88.59(8) . 4_556
N5 K2 O1 92.16(7) . 4_546
N6 K2 O1 149.39(7) 4_556 4_546
N5 K2 N3 76.19(8) . 3_455
N6 K2 N3 74.55(7) 4_556 3_455
O1 K2 N3 75.94(7) 4_546 3_455
N5 K2 N1 75.93(8) . 2_656
N6 K2 N1 140.31(7) 4_556 2_656
O1 K2 N1 68.80(6) 4_546 2_656
N3 K2 N1 133.55(7) 3_455 2_656
N5 K2 N2 159.75(8) . 3_454
N6 K2 N2 109.29(7) 4_556 3_454
O1 K2 N2 77.37(6) 4_546 3_454
N3 K2 N2 116.93(7) 3_455 3_454
N1 K2 N2 84.09(7) 2_656 3_454
N5 K2 N4 103.32(8) . 1_554
N6 K2 N4 74.15(7) 4_556 1_554
O1 K2 N4 134.88(7) 4_546 1_554
N3 K2 N4 148.69(7) 3_455 1_554
N1 K2 N4 74.30(7) 2_656 1_554
N2 K2 N4 73.81(7) 3_454 1_554
N5 K2 F21 134.43(7) . 4_556
N6 K2 F21 64.76(6) 4_556 4_556
O1 K2 F21 94.05(5) 4_546 4_556
N3 K2 F21 61.84(6) 3_455 4_556
N1 K2 F21 147.17(6) 2_656 4_556
N2 K2 F21 64.45(5) 3_454 4_556
N4 K2 F21 103.68(6) 1_554 4_556
N5 K2 C6 96.83(8) . 4_556
N6 K2 C6 17.09(6) 4_556 4_556
O1 K2 C6 133.59(7) 4_546 4_556
N3 K2 C6 62.48(7) 3_455 4_556
N1 K2 C6 157.30(7) 2_656 4_556
N2 K2 C6 102.95(6) 3_454 4_556
N4 K2 C6 86.83(7) 1_554 4_556
F21 K2 C6 49.26(5) 4_556 4_556
N5 K2 K1 115.11(6) . 4_546
N6 K2 K1 154.68(5) 4_556 4_546
O1 K2 K1 44.70(4) 4_546 4_546
N3 K2 K1 118.04(5) 3_455 4_546
N1 K2 K1 47.57(5) 2_656 4_546
N2 K2 K1 45.90(5) 3_454 4_546
N4 K2 K1 90.93(5) 1_554 4_546
F21 K2 K1 100.42(3) 4_556 4_546
C6 K2 K1 147.57(5) 4_556 4_546
N5 K2 K1 98.07(6) . 1_554
N6 K2 K1 37.04(5) 4_556 1_554
O1 K2 K1 168.49(5) 4_546 1_554
N3 K2 K1 111.58(5) 3_455 1_554
N1 K2 K1 108.54(5) 2_656 1_554
N2 K2 K1 91.28(5) 3_454 1_554
N4 K2 K1 37.12(5) 1_554 1_554
F21 K2 K1 82.57(3) 4_556 1_554
C6 K2 K1 50.47(5) 4_556 1_554
K1 K2 K1 124.947(17) 4_546 1_554
C2 N2 K1 161.8(2) . 2_647
C2 N2 K2 114.07(19) . 3_546
K1 N2 K2 84.01(6) 2_647 3_546
N2 C2 B1 178.5(3) . .
C6 B2 C4 107.9(2) . .
C6 B2 C5 105.7(2) . .
C4 B2 C5 108.3(2) . .
C6 B2 C20 115.0(2) . .
C4 B2 C20 109.6(2) . .
C5 B2 C20 110.1(2) . .
N4 C4 B2 179.1(3) . .
C4 N4 K1 134.7(2) . .
C4 N4 K2 121.4(2) . 1_556
K1 N4 K2 101.31(8) . 1_556
N3 C3 B1 179.5(3) . .
C3 N3 K2 154.3(2) . 3_545
N5 C5 B2 178.2(3) . .
C5 N5 K2 157.0(2) . .
N6 C6 B2 175.9(3) . .
N6 C6 K2 47.44(16) . 4_546
B2 C6 K2 136.35(17) . 4_546
N6 C6 K1 43.03(16) . 4_547
B2 C6 K1 135.59(17) . 4_547
K2 C6 K1 79.38(6) 4_546 4_547
C6 N6 K1 120.8(2) . 4_547
C6 N6 K2 115.47(19) . 4_546
K1 N6 K2 104.95(8) 4_547 4_546
C12 C11 C16 114.4(2) . .
C12 C11 B1 126.2(2) . .
C16 C11 B1 119.4(2) . .
F12 C12 C11 120.6(2) . .
F12 C12 C13 116.3(2) . .
C11 C12 C13 123.1(2) . .
C13 C14 C15 116.1(2) . .
C13 C14 C17 121.6(3) . .
C15 C14 C17 122.2(2) . .
F13 C13 C12 118.6(2) . .
F13 C13 C14 119.6(2) . .
C12 C13 C14 121.8(2) . .
F15 C15 C16 119.2(2) . .
F15 C15 C14 119.8(2) . .
C16 C15 C14 121.1(2) . .
F16 C16 C15 117.5(2) . .
F16 C16 C11 119.0(2) . .
C15 C16 C11 123.5(2) . .
C22 C17 C18 116.0(2) . .
C22 C17 C14 123.6(3) . .
C18 C17 C14 120.4(3) . .
F19 C19 C18 116.9(3) . .
F19 C19 C20 120.1(2) . .
C18 C19 C20 123.0(3) . .
F18 C18 C19 118.6(3) . .
F18 C18 C17 119.8(2) . .
C19 C18 C17 121.6(3) . .
C19 C20 C21 114.8(2) . .
C19 C20 B2 119.9(2) . .
C21 C20 B2 125.4(2) . .
F21 C21 C22 117.1(2) . .
F21 C21 C20 120.0(2) . .
C22 C21 C20 122.8(2) . .
C21 F21 K2 138.53(14) . 4_546
F22 C22 C21 118.5(2) . .
F22 C22 C17 119.7(2) . .
C21 C22 C17 121.7(2) . .
O2 C30 C31 107.2(3) . .
O2 C30 H30A 110.3 . .
C31 C30 H30A 110.3 . .
O2 C30 H30B 110.3 . .
C31 C30 H30B 110.3 . .
H30A C30 H30B 108.5 . .
C30 C31 C32 101.8(3) . .
C30 C31 H31A 111.4 . .
C32 C31 H31A 111.4 . .
C30 C31 H31B 111.4 . .
C32 C31 H31B 111.4 . .
H31A C31 H31B 109.3 . .
C33 C32 C31 102.3(3) . .
C33 C32 H32A 111.3 . .
C31 C32 H32A 111.3 . .
C33 C32 H32B 111.3 . .
C31 C32 H32B 111.3 . .
H32A C32 H32B 109.2 . .
O2 C33 C32 105.8(3) . .
O2 C33 H33A 110.6 . .
C32 C33 H33A 110.6 . .
O2 C33 H33B 110.6 . .
C32 C33 H33B 110.6 . .
H33A C33 H33B 108.7 . .
O1 C40 C41 105.4(3) . .
O1 C40 H40A 110.7 . .
C41 C40 H40A 110.7 . .
O1 C40 H40B 110.7 . .
C41 C40 H40B 110.7 . .
H40A C40 H40B 108.8 . .
C40 C41 C42 101.8(3) . .
C40 C41 H41A 111.4 . .
C42 C41 H41A 111.4 . .
C40 C41 H41B 111.4 . .
C42 C41 H41B 111.4 . .
H41A C41 H41B 109.3 . .
C43 C42 C41 102.8(3) . .
C43 C42 H42A 111.2 . .
C41 C42 H42A 111.2 . .
C43 C42 H42B 111.2 . .
C41 C42 H42B 111.2 . .
H42A C42 H42B 109.1 . .
O1 C43 C42 107.0(3) . .
O1 C43 H43A 110.3 . .
C42 C43 H43A 110.3 . .
O1 C43 H43B 110.3 . .
C42 C43 H43B 110.3 . .
H43A C43 H43B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2 2.684(2) .
K1 O1 2.724(2) .
K1 N4 2.754(3) .
K1 N6 2.791(3) 4_557
K1 N2 2.793(2) 2_667
K1 N1 2.874(2) 3_455
K1 C6 3.512(3) 4_557
K1 K2 3.8685(9) 4_556
K1 K2 4.4756(9) 1_556
N1 C1 1.143(3) .
N1 K1 2.874(2) 3_545
N1 K2 2.938(2) 2_656
O1 C40 1.448(3) .
O1 C43 1.449(4) .
O1 K2 2.864(2) 4_556
C1 B1 1.601(4) .
B1 C3 1.591(4) .
B1 C2 1.612(4) .
B1 C11 1.625(4) .
O2 C30 1.432(4) .
O2 C33 1.435(4) .
K2 N5 2.751(3) .
K2 N6 2.852(2) 4_556
K2 O1 2.864(2) 4_546
K2 N3 2.867(3) 3_455
K2 N1 2.938(2) 2_656
K2 N2 2.984(2) 3_454
K2 N4 3.029(3) 1_554
K2 F21 3.1445(16) 4_556
K2 C6 3.496(3) 4_556
K2 K1 3.8684(9) 4_546
K2 K1 4.4756(9) 1_554
N2 C2 1.136(3) .
N2 K1 2.793(2) 2_647
N2 K2 2.984(2) 3_546
B2 C6 1.595(4) .
B2 C4 1.599(4) .
B2 C5 1.604(4) .
B2 C20 1.627(4) .
C4 N4 1.142(4) .
N4 K2 3.029(3) 1_556
C3 N3 1.142(4) .
N3 K2 2.867(3) 3_545
C5 N5 1.138(4) .
C6 N6 1.138(3) .
C6 K2 3.496(3) 4_546
C6 K1 3.512(3) 4_547
N6 K1 2.790(3) 4_547
N6 K2 2.853(2) 4_546
C11 C12 1.380(4) .
C11 C16 1.395(4) .
C12 F12 1.350(3) .
C12 C13 1.386(4) .
C14 C13 1.387(4) .
C14 C15 1.389(4) .
C14 C17 1.481(4) .
C13 F13 1.341(3) .
C15 F15 1.343(3) .
C15 C16 1.383(4) .
C16 F16 1.349(3) .
C17 C22 1.386(4) .
C17 C18 1.389(4) .
C19 F19 1.349(3) .
C19 C18 1.378(4) .
C19 C20 1.384(4) .
C18 F18 1.342(3) .
C20 C21 1.391(4) .
C21 F21 1.351(3) .
C21 C22 1.380(4) .
F21 K2 3.1444(16) 4_546
C22 F22 1.346(3) .
C30 C31 1.502(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.529(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.512(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C40 C41 1.517(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.519(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.497(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
