#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/63/4106336.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_4106336
loop_
_publ_author_name
'Jin-Kyun Lee'
'Michael C. Gwinner'
'Reinhard Berger'
'Carol Newby'
'Rudolf Zentel'
'Richard H. Friend'
'Henning Sirringhaus'
'Christopher K. Ober'
_publ_section_title
;
 High-Performance Electron-Transporting Polymers Derived from a Heteroaryl
 Bis(trifluoroborate)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9949
_journal_page_last               9951
_journal_paper_doi               10.1021/ja201485p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C23 H37 B2 F6 K2 N3'
_chemical_formula_weight         569.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.167(2)
_cell_angle_beta                 90.431(2)
_cell_angle_gamma                109.3110(10)
_cell_formula_units_Z            4
_cell_length_a                   7.0412(4)
_cell_length_b                   10.3913(7)
_cell_length_c                   40.539(3)
_cell_measurement_reflns_used    8364
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.22
_cell_volume                     2773.6(3)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            36891
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.8566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+1.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                8022
_reflns_number_total             11179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201485p_si_002.cif
_cod_data_source_block           jkl2
_cod_database_code               4106336
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 0.80599(7) 0.42360(5) 0.215767(14) 0.03049(13) Uani 1 1 d .
K2 K 1.16266(7) 0.14735(5) 0.196891(14) 0.02957(12) Uani 1 1 d .
K3 K 0.66569(7) 0.14870(5) 0.288187(14) 0.02986(13) Uani 1 1 d .
K4 K 1.30017(7) 0.42521(5) 0.304755(14) 0.03214(13) Uani 1 1 d .
F1 F 0.16227(19) -0.57512(13) 0.19102(4) 0.0374(3) Uani 1 1 d .
F2 F 0.1983(2) -0.52459(14) 0.24627(4) 0.0417(4) Uani 1 1 d .
F3 F 0.4301(2) -0.59443(13) 0.21784(5) 0.0518(5) Uani 1 1 d .
F4 F 0.80964(19) 0.17270(12) 0.22566(3) 0.0315(3) Uani 1 1 d .
F5 F 0.80481(18) 0.11876(12) 0.17000(3) 0.0286(3) Uani 1 1 d .
F6 F 0.53157(18) 0.14971(12) 0.19383(4) 0.0344(3) Uani 1 1 d .
F7 F -0.3111(2) -0.59126(13) 0.27716(4) 0.0407(4) Uani 1 1 d .
F8 F -0.32603(19) -0.50475(13) 0.33003(3) 0.0355(3) Uani 1 1 d .
F9 F -0.07094(19) -0.58476(13) 0.31529(4) 0.0403(4) Uani 1 1 d .
F10 F 0.33089(18) 0.17432(12) 0.31269(3) 0.0286(3) Uani 1 1 d .
F11 F 0.2828(2) 0.12811(13) 0.25735(3) 0.0362(3) Uani 1 1 d .
F12 F 0.03043(18) 0.15269(12) 0.28870(4) 0.0356(3) Uani 1 1 d .
N1 N 0.7297(3) -0.37097(17) 0.18318(5) 0.0248(4) Uani 1 1 d .
N2 N 0.8738(3) -0.27318(17) 0.17086(5) 0.0234(4) Uani 1 1 d .
N3 N 0.8606(3) -0.14808(17) 0.17495(5) 0.0230(4) Uani 1 1 d .
N4 N 0.2663(3) -0.30806(18) 0.32795(5) 0.0260(4) Uani 1 1 d .
N5 N 0.4195(3) -0.19076(17) 0.33374(5) 0.0246(4) Uani 1 1 d .
N6 N 0.3986(3) -0.08317(17) 0.32161(4) 0.0233(4) Uani 1 1 d .
C1 C 0.6080(3) -0.3037(2) 0.19695(5) 0.0202(4) Uani 1 1 d .
C2 C 0.4283(3) -0.3550(2) 0.21374(5) 0.0217(4) Uani 1 1 d .
C3 C 0.3476(3) -0.2556(2) 0.22507(6) 0.0253(5) Uani 1 1 d .
H3A H 0.2296 -0.2817 0.2374 0.030 Uiso 1 1 calc R
C4 C 0.4288(3) -0.1167(2) 0.21966(6) 0.0246(5) Uani 1 1 d .
H4B H 0.3615 -0.0553 0.2284 0.030 Uiso 1 1 calc R
C5 C 0.5984(3) -0.0651(2) 0.20260(5) 0.0216(4) Uani 1 1 d .
C6 C 0.6893(3) -0.1650(2) 0.19175(5) 0.0207(4) Uani 1 1 d .
C7 C 1.0303(3) -0.3083(2) 0.15085(6) 0.0268(5) Uani 1 1 d .
H7A H 1.1168 -0.3374 0.1660 0.032 Uiso 1 1 calc R
C8 C 0.9244(3) -0.4304(2) 0.12469(6) 0.0289(5) Uani 1 1 d .
H8A H 1.0279 -0.4568 0.1118 0.035 Uiso 1 1 calc R
H8B H 0.8495 -0.5093 0.1362 0.035 Uiso 1 1 calc R
C9 C 0.7792(4) -0.4054(2) 0.10055(6) 0.0345(6) Uani 1 1 d .
H9A H 0.6774 -0.3766 0.1133 0.041 Uiso 1 1 calc R
H9B H 0.8544 -0.3287 0.0884 0.041 Uiso 1 1 calc R
C10 C 0.6724(4) -0.5297(3) 0.07562(6) 0.0374(6) Uani 1 1 d .
H10A H 0.6223 -0.6112 0.0875 0.045 Uiso 1 1 calc R
H10B H 0.7705 -0.5462 0.0597 0.045 Uiso 1 1 calc R
C11 C 0.4970(4) -0.5156(3) 0.05632(6) 0.0375(6) Uani 1 1 d .
H11A H 0.5478 -0.4358 0.0439 0.045 Uiso 1 1 calc R
H11B H 0.4010 -0.4962 0.0723 0.045 Uiso 1 1 calc R
C12 C 0.3855(4) -0.6417(3) 0.03203(6) 0.0402(6) Uani 1 1 d .
H12A H 0.4760 -0.6532 0.0142 0.048 Uiso 1 1 calc R
H12B H 0.3521 -0.7237 0.0438 0.048 Uiso 1 1 calc R
C13 C 0.1941(4) -0.6359(3) 0.01635(6) 0.0410(6) Uani 1 1 d .
H13A H 0.2282 -0.5563 0.0037 0.049 Uiso 1 1 calc R
H13B H 0.1061 -0.6202 0.0342 0.049 Uiso 1 1 calc R
C14 C 0.0782(4) -0.7644(3) -0.00676(7) 0.0525(8) Uani 1 1 d .
H14A H 0.1626 -0.7763 -0.0255 0.063 Uiso 1 1 calc R
H14B H 0.0528 -0.8448 0.0054 0.063 Uiso 1 1 calc R
C15 C -0.1202(5) -0.7628(4) -0.02055(9) 0.0769(11) Uani 1 1 d .
H15A H -0.1875 -0.8494 -0.0350 0.115 Uiso 1 1 calc R
H15B H -0.0963 -0.6857 -0.0334 0.115 Uiso 1 1 calc R
H15C H -0.2058 -0.7524 -0.0022 0.115 Uiso 1 1 calc R
C16 C 1.1621(3) -0.1811(2) 0.13715(6) 0.0287(5) Uani 1 1 d .
H16A H 1.2266 -0.1089 0.1560 0.034 Uiso 1 1 calc R
H16B H 1.0756 -0.1462 0.1239 0.034 Uiso 1 1 calc R
C17 C 1.3261(3) -0.2053(2) 0.11535(6) 0.0320(5) Uani 1 1 d .
H17A H 1.4133 -0.2404 0.1284 0.038 Uiso 1 1 calc R
H17B H 1.2629 -0.2759 0.0961 0.038 Uiso 1 1 calc R
C18 C 1.4533(4) -0.0744(2) 0.10284(6) 0.0349(6) Uani 1 1 d .
H18A H 1.3630 -0.0317 0.0932 0.042 Uiso 1 1 calc R
H18B H 1.5318 -0.0093 0.1220 0.042 Uiso 1 1 calc R
C19 C 1.5969(4) -0.0954(3) 0.07699(7) 0.0421(6) Uani 1 1 d .
H19A H 1.5212 -0.1700 0.0593 0.051 Uiso 1 1 calc R
H19B H 1.6993 -0.1257 0.0875 0.051 Uiso 1 1 calc R
C20 C 1.7040(4) 0.0335(3) 0.06105(7) 0.0491(7) Uani 1 1 d .
H20A H 1.7773 0.0076 0.0420 0.059 Uiso 1 1 calc R
H20B H 1.6010 0.0675 0.0521 0.059 Uiso 1 1 calc R
C21 C 1.8511(4) 0.1495(3) 0.08405(7) 0.0471(7) Uani 1 1 d .
H21A H 1.9017 0.2307 0.0721 0.057 Uiso 1 1 calc R
H21B H 1.7787 0.1749 0.1033 0.057 Uiso 1 1 calc R
C22 C 2.0282(4) 0.1164(3) 0.09686(8) 0.0524(8) Uani 1 1 d .
H22A H 2.0917 0.0810 0.0777 0.063 Uiso 1 1 calc R
H22B H 1.9790 0.0423 0.1110 0.063 Uiso 1 1 calc R
C23 C 2.1855(5) 0.2373(3) 0.11668(8) 0.0648(9) Uani 1 1 d .
H23A H 2.2961 0.2086 0.1242 0.097 Uiso 1 1 calc R
H23B H 2.1251 0.2716 0.1361 0.097 Uiso 1 1 calc R
H23C H 2.2376 0.3106 0.1027 0.097 Uiso 1 1 calc R
C24 C 0.1293(3) -0.2743(2) 0.31031(5) 0.0225(5) Uani 1 1 d .
C25 C -0.0659(3) -0.3579(2) 0.29750(6) 0.0240(5) Uani 1 1 d .
C26 C -0.1600(3) -0.2896(2) 0.27974(6) 0.0266(5) Uani 1 1 d .
H26A H -0.2891 -0.3405 0.2694 0.032 Uiso 1 1 calc R
C27 C -0.0777(3) -0.1491(2) 0.27585(6) 0.0254(5) Uani 1 1 d .
H27A H -0.1538 -0.1111 0.2630 0.030 Uiso 1 1 calc R
C28 C 0.1068(3) -0.0645(2) 0.28969(5) 0.0208(4) Uani 1 1 d .
C29 C 0.2116(3) -0.1343(2) 0.30641(5) 0.0213(4) Uani 1 1 d .
C30 C 0.6016(3) -0.1828(2) 0.35357(6) 0.0287(5) Uani 1 1 d .
H30A H 0.6701 -0.2411 0.3404 0.034 Uiso 1 1 calc R
C31 C 0.5398(4) -0.2428(3) 0.38578(6) 0.0355(6) Uani 1 1 d .
H31A H 0.4458 -0.3382 0.3801 0.043 Uiso 1 1 calc R
H31B H 0.6613 -0.2479 0.3972 0.043 Uiso 1 1 calc R
C32 C 0.4409(4) -0.1651(3) 0.40986(6) 0.0417(6) Uani 1 1 d .
H32A H 0.3083 -0.1720 0.4000 0.050 Uiso 1 1 calc R
H32B H 0.5252 -0.0667 0.4134 0.050 Uiso 1 1 calc R
C33 C 0.4112(5) -0.2193(3) 0.44313(7) 0.0546(8) Uani 1 1 d .
H33A H 0.3439 -0.3203 0.4392 0.066 Uiso 1 1 calc R
H33B H 0.5448 -0.2006 0.4544 0.066 Uiso 1 1 calc R
C34 C 0.2878(5) -0.1566(4) 0.46578(7) 0.0599(8) Uani 1 1 d .
H34A H 0.1550 -0.1741 0.4544 0.072 Uiso 1 1 calc R
H34B H 0.3561 -0.0557 0.4699 0.072 Uiso 1 1 calc R
C35 C 0.2548(6) -0.2125(4) 0.49913(8) 0.0705(10) Uani 1 1 d .
H35A H 0.1905 -0.3138 0.4949 0.085 Uiso 1 1 calc R
H35B H 0.3876 -0.1926 0.5108 0.085 Uiso 1 1 calc R
C36 C 0.1267(7) -0.1537(5) 0.52154(9) 0.0858(13) Uani 1 1 d .
H36A H 0.1847 -0.0521 0.5240 0.103 Uiso 1 1 calc R
H36B H 0.1342 -0.1817 0.5439 0.103 Uiso 1 1 calc R
C37 C -0.0934(7) -0.1963(5) 0.50996(10) 0.0942(14) Uani 1 1 d .
H37A H -0.1585 -0.1419 0.5247 0.113 Uiso 1 1 calc R
H37B H -0.1006 -0.1719 0.4873 0.113 Uiso 1 1 calc R
C38 C -0.2124(8) -0.3462(6) 0.50933(12) 0.1195(18) Uani 1 1 d .
H38A H -0.3521 -0.3634 0.5017 0.179 Uiso 1 1 calc R
H38B H -0.2097 -0.3717 0.5318 0.179 Uiso 1 1 calc R
H38C H -0.1530 -0.4015 0.4941 0.179 Uiso 1 1 calc R
C39 C 0.7458(3) -0.0354(2) 0.35839(6) 0.0302(5) Uani 1 1 d .
H39A H 0.6764 0.0248 0.3699 0.036 Uiso 1 1 calc R
H39B H 0.7803 -0.0061 0.3363 0.036 Uiso 1 1 calc R
C40 C 0.9398(3) -0.0151(3) 0.37838(6) 0.0347(6) Uani 1 1 d .
H40A H 0.9070 -0.0432 0.4007 0.042 Uiso 1 1 calc R
H40B H 1.0110 -0.0744 0.3670 0.042 Uiso 1 1 calc R
C41 C 1.0760(4) 0.1332(3) 0.38218(6) 0.0383(6) Uani 1 1 d .
H41A H 1.0847 0.1659 0.3601 0.046 Uiso 1 1 calc R
H41B H 1.0140 0.1892 0.3971 0.046 Uiso 1 1 calc R
C42 C 1.2862(4) 0.1575(3) 0.39585(7) 0.0428(6) Uani 1 1 d .
H42A H 1.2781 0.1256 0.4180 0.051 Uiso 1 1 calc R
H42B H 1.3486 0.1015 0.3810 0.051 Uiso 1 1 calc R
C43 C 1.4190(4) 0.3053(3) 0.39926(7) 0.0536(8) Uani 1 1 d .
H43A H 1.4180 0.3391 0.3775 0.064 Uiso 1 1 calc R
H43B H 1.3616 0.3600 0.4154 0.064 Uiso 1 1 calc R
C44 C 1.6328(5) 0.3302(4) 0.41040(12) 0.0901(13) Uani 1 1 d .
H44A H 1.6918 0.2767 0.3941 0.108 Uiso 1 1 calc R
H44B H 1.6348 0.2964 0.4321 0.108 Uiso 1 1 calc R
C45 C 1.7620(6) 0.4813(4) 0.41380(14) 0.1091(16) Uani 1 1 d .
H45A H 1.7144 0.5243 0.3965 0.131 Uiso 1 1 calc R
H45B H 1.7403 0.5268 0.4357 0.131 Uiso 1 1 calc R
C46 C 1.9628(8) 0.5070(6) 0.41122(19) 0.171(3) Uani 1 1 d .
H46A H 2.0322 0.6065 0.4129 0.257 Uiso 1 1 calc R
H46B H 1.9870 0.4622 0.3897 0.257 Uiso 1 1 calc R
H46C H 2.0143 0.4707 0.4292 0.257 Uiso 1 1 calc R
B1 B 0.3090(4) -0.5120(3) 0.21726(7) 0.0270(6) Uani 1 1 d .
B2 B 0.6851(3) 0.0923(2) 0.19731(6) 0.0225(5) Uani 1 1 d .
B3 B -0.1893(4) -0.5096(3) 0.30550(7) 0.0276(6) Uani 1 1 d .
B4 B 0.1868(4) 0.0965(2) 0.28713(6) 0.0223(5) 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'
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'
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
F3 K1 F7 69.94(5) 1_565 1_665
F3 K1 F4 104.77(4) 1_565 .
F7 K1 F4 77.90(4) 1_665 .
F3 K1 F1 160.26(6) 1_565 1_665
F7 K1 F1 129.29(5) 1_665 1_665
F4 K1 F1 78.48(4) . 1_665
F3 K1 N1 68.73(5) 1_565 1_565
F7 K1 N1 116.26(5) 1_665 1_565
F4 K1 N1 158.79(5) . 1_565
F1 K1 N1 101.07(5) 1_665 1_565
F3 K1 F2 152.71(6) 1_565 1_665
F7 K1 F2 83.80(4) 1_665 1_665
F4 K1 F2 75.74(4) . 1_665
F1 K1 F2 46.99(4) 1_665 1_665
N1 K1 F2 119.67(5) 1_565 1_665
F3 K1 F6 66.75(4) 1_565 .
F7 K1 F6 91.19(4) 1_665 .
F4 K1 F6 47.74(4) . .
F1 K1 F6 104.66(4) 1_665 .
N1 K1 F6 113.47(5) 1_565 .
F2 K1 F6 122.80(4) 1_665 .
F3 K1 B2 91.55(5) 1_565 .
F7 K1 B2 93.65(5) 1_665 .
F4 K1 B2 25.78(5) . .
F1 K1 B2 83.41(5) 1_665 .
N1 K1 B2 133.12(6) 1_565 .
F2 K1 B2 97.56(5) 1_665 .
F6 K1 B2 25.74(5) . .
F3 K1 B1 172.93(6) 1_565 1_665
F7 K1 B1 108.22(6) 1_665 1_665
F4 K1 B1 81.19(5) . 1_665
F1 K1 B1 23.66(5) 1_665 1_665
N1 K1 B1 107.03(6) 1_565 1_665
F2 K1 B1 24.42(5) 1_665 1_665
F6 K1 B1 120.30(5) . 1_665
B2 K1 B1 95.40(6) . 1_665
F3 K1 K3 84.83(4) 1_565 .
F7 K1 K3 38.83(3) 1_665 .
F4 K1 K3 39.16(3) . .
F1 K1 K3 107.81(3) 1_665 .
N1 K1 K3 150.76(4) 1_565 .
F2 K1 K3 78.93(3) 1_665 .
F6 K1 K3 63.67(3) . .
B2 K1 K3 56.76(5) . .
B1 K1 K3 97.89(5) 1_665 .
F3 K1 K2 138.37(3) 1_565 .
F7 K1 K2 106.85(4) 1_665 .
F4 K1 K2 38.25(3) . .
F1 K1 K2 40.36(3) 1_665 .
N1 K1 K2 136.11(4) 1_565 .
F2 K1 K2 55.80(3) 1_665 .
F6 K1 K2 71.92(3) . .
B2 K1 K2 46.83(4) . .
B1 K1 K2 48.59(4) 1_665 .
K3 K1 K2 72.486(12) . .
F3 K1 K2 33.83(3) 1_565 1_455
F7 K1 K2 79.19(3) 1_665 1_455
F4 K1 K2 75.21(3) . 1_455
F1 K1 K2 135.16(3) 1_665 1_455
N1 K1 K2 91.41(4) 1_565 1_455
F2 K1 K2 148.78(3) 1_665 1_455
F6 K1 K2 32.92(2) . 1_455
B2 K1 K2 58.03(4) . 1_455
B1 K1 K2 153.22(5) 1_665 1_455
K3 K1 K2 71.378(12) . 1_455
K2 K1 K2 104.736(15) . 1_455
F6 K2 F11 73.05(5) 1_655 1_655
F6 K2 F5 153.11(5) 1_655 .
F11 K2 F5 132.39(4) 1_655 .
F6 K2 F3 68.96(4) 1_655 1_665
F11 K2 F3 76.66(5) 1_655 1_665
F5 K2 F3 119.87(4) . 1_665
F6 K2 F4 158.43(5) 1_655 .
F11 K2 F4 86.53(4) 1_655 .
F5 K2 F4 48.45(4) . .
F3 K2 F4 100.09(4) 1_665 .
F6 K2 F1 107.93(4) 1_655 1_665
F11 K2 F1 111.72(4) 1_655 1_665
F5 K2 F1 73.56(4) . 1_665
F3 K2 F1 46.59(4) 1_665 1_665
F4 K2 F1 72.83(4) . 1_665
F6 K2 N3 110.75(4) 1_655 .
F11 K2 N3 101.83(5) 1_655 .
F5 K2 N3 61.09(4) . .
F3 K2 N3 178.48(5) 1_665 .
F4 K2 N3 79.68(4) . .
F1 K2 N3 134.49(4) 1_665 .
F6 K2 B2 170.86(5) 1_655 .
F11 K2 B2 107.20(6) 1_655 .
F5 K2 B2 25.19(5) . .
F3 K2 B2 120.14(5) 1_665 .
F4 K2 B2 26.38(5) . .
F1 K2 B2 80.64(5) 1_665 .
N3 K2 B2 60.12(5) . .
F6 K2 B1 92.33(5) 1_655 1_665
F11 K2 B1 88.83(6) 1_655 1_665
F5 K2 B1 96.25(5) . 1_665
F3 K2 B1 24.14(5) 1_665 1_665
F4 K2 B1 80.13(5) . 1_665
F1 K2 B1 24.97(5) 1_665 1_665
N3 K2 B1 156.49(5) . 1_665
B2 K2 B1 96.81(6) . 1_665
F6 K2 C23 89.20(7) 1_655 1_455
F11 K2 C23 159.63(6) 1_655 1_455
F5 K2 C23 67.00(6) . 1_455
F3 K2 C23 87.84(7) 1_665 1_455
F4 K2 C23 109.44(7) . 1_455
F1 K2 C23 63.69(6) 1_665 1_455
N3 K2 C23 93.65(6) . 1_455
B2 K2 C23 91.92(7) . 1_455
B1 K2 C23 81.85(7) 1_665 1_455
F6 K2 K1 141.76(3) 1_655 .
F11 K2 K1 102.98(3) 1_655 .
F5 K2 K1 51.86(3) . .
F3 K2 K1 73.12(3) 1_665 .
F4 K2 K1 36.12(3) . .
F1 K2 K1 36.81(3) 1_665 .
N3 K2 K1 107.28(3) . .
B2 K2 K1 47.37(4) . .
B1 K2 K1 49.46(4) 1_665 .
C23 K2 K1 84.65(6) 1_455 .
F6 K2 K1 37.21(3) 1_655 1_655
F11 K2 K1 71.89(3) 1_655 1_655
F5 K2 K1 145.51(3) . 1_655
F3 K2 K1 31.75(3) 1_665 1_655
F4 K2 K1 129.71(3) . 1_655
F1 K2 K1 74.15(3) 1_665 1_655
N3 K2 K1 147.95(3) . 1_655
B2 K2 K1 151.89(4) . 1_655
B1 K2 K1 55.33(4) 1_665 1_655
C23 K2 K1 87.96(5) 1_455 1_655
K1 K2 K1 104.736(15) . 1_655
F12 K3 F10 157.43(5) 1_655 .
F12 K3 F4 70.03(4) 1_655 .
F10 K3 F4 130.66(4) . .
F12 K3 F7 104.63(4) 1_655 1_665
F10 K3 F7 76.84(4) . 1_665
F4 K3 F7 75.19(4) . 1_665
F12 K3 F9 70.03(4) 1_655 1_665
F10 K3 F9 97.01(4) . 1_665
F4 K3 F9 93.13(4) . 1_665
F7 K3 F9 47.61(4) 1_665 1_665
F12 K3 F11 155.13(5) 1_655 .
F10 K3 F11 47.30(4) . .
F4 K3 F11 85.62(4) . .
F7 K3 F11 72.70(4) 1_665 .
F9 K3 F11 117.92(4) 1_665 .
F12 K3 N6 111.83(5) 1_655 .
F10 K3 N6 62.14(4) . .
F4 K3 N6 134.92(5) . .
F7 K3 N6 138.83(5) 1_665 .
F9 K3 N6 130.92(5) 1_665 .
F11 K3 N6 81.54(4) . .
F12 K3 B4 171.80(5) 1_655 .
F10 K3 B4 25.34(5) . .
F4 K3 B4 111.25(6) . .
F7 K3 B4 83.41(5) 1_665 .
F9 K3 B4 117.56(5) 1_665 .
F11 K3 B4 25.85(5) . .
N6 K3 B4 61.21(5) . .
F12 K3 B3 91.84(5) 1_655 1_665
F10 K3 B3 80.50(5) . 1_665
F4 K3 B3 90.12(6) . 1_665
F7 K3 B3 24.82(6) 1_665 1_665
F9 K3 B3 24.65(5) 1_665 1_665
F11 K3 B3 93.30(5) . 1_665
N6 K3 B3 133.46(6) . 1_665
B4 K3 B3 96.24(6) . 1_665
F12 K3 K1 88.84(3) 1_655 .
F10 K3 K1 103.70(3) . .
F4 K3 K1 38.29(3) . .
F7 K3 K1 36.99(3) 1_665 .
F9 K3 K1 68.09(3) 1_665 .
F11 K3 K1 74.28(3) . .
N6 K3 K1 155.07(4) . .
B4 K3 K1 96.91(5) . .
B3 K3 K1 55.41(5) 1_665 .
F12 K3 K4 36.69(3) 1_655 .
F10 K3 K4 130.74(3) . .
F4 K3 K4 74.87(3) . .
F7 K3 K4 70.85(3) 1_665 .
F9 K3 K4 34.20(3) 1_665 .
F11 K3 K4 141.92(3) . .
N6 K3 K4 134.80(4) . .
B4 K3 K4 151.30(4) . .
B3 K3 K4 55.16(4) 1_665 .
K1 K3 K4 70.128(12) . .
F12 K3 K4 141.63(3) 1_655 1_455
F10 K3 K4 35.14(3) . 1_455
F4 K3 K4 106.71(3) . 1_455
F7 K3 K4 41.71(3) 1_665 1_455
F9 K3 K4 72.06(3) 1_665 1_455
F11 K3 K4 49.72(3) . 1_455
N6 K3 K4 97.25(3) . 1_455
B4 K3 K4 46.41(4) . 1_455
B3 K3 K4 49.84(4) 1_665 1_455
K1 K3 K4 71.667(12) . 1_455
K4 K3 K4 104.943(15) . 1_455
F9 K4 F2 80.58(5) 1_665 1_665
F9 K4 F8 146.83(5) 1_665 1_765
F2 K4 F8 125.16(5) 1_665 1_765
F9 K4 F10 108.27(4) 1_665 1_655
F2 K4 F10 120.98(4) 1_665 1_655
F8 K4 F10 77.97(4) 1_765 1_655
F9 K4 F12 69.47(4) 1_665 1_655
F2 K4 F12 88.07(4) 1_665 1_655
F8 K4 F12 125.52(4) 1_765 1_655
F10 K4 F12 47.62(4) 1_655 1_655
F9 K4 N4 66.69(5) 1_665 1_665
F2 K4 N4 83.65(5) 1_665 1_665
F8 K4 N4 93.43(5) 1_765 1_665
F10 K4 N4 154.53(5) 1_655 1_665
F12 K4 N4 136.14(5) 1_655 1_665
F9 K4 F7 167.22(5) 1_665 1_765
F2 K4 F7 88.90(4) 1_665 1_765
F8 K4 F7 45.95(4) 1_765 1_765
F10 K4 F7 71.02(4) 1_655 1_765
F12 K4 F7 103.16(4) 1_655 1_765
N4 K4 F7 119.59(5) 1_665 1_765
F9 K4 B4 94.64(5) 1_665 1_655
F2 K4 B4 97.91(6) 1_665 1_655
F8 K4 B4 101.02(5) 1_765 1_655
F10 K4 B4 25.77(5) 1_655 1_655
F12 K4 B4 25.80(5) 1_655 1_655
N4 K4 B4 160.85(6) 1_665 1_655
F7 K4 B4 79.55(5) 1_765 1_655
F9 K4 F11 108.03(4) 1_665 1_655
F2 K4 F11 80.19(4) 1_665 1_655
F8 K4 F11 97.76(4) 1_765 1_655
F10 K4 F11 41.02(4) 1_655 1_655
F12 K4 F11 41.30(4) 1_655 1_655
N4 K4 F11 163.67(5) 1_665 1_655
F7 K4 F11 62.64(3) 1_765 1_655
B4 K4 F11 24.43(5) 1_655 1_655
F9 K4 B3 167.85(6) 1_665 1_765
F2 K4 B3 106.02(6) 1_665 1_765
F8 K4 B3 22.15(6) 1_765 1_765
F10 K4 B3 77.44(5) 1_655 1_765
F12 K4 B3 120.23(5) 1_655 1_765
N4 K4 B3 103.42(6) 1_665 1_765
F7 K4 B3 24.51(5) 1_765 1_765
B4 K4 B3 94.52(6) 1_655 1_765
F11 K4 B3 83.41(5) 1_655 1_765
F9 K4 K3 37.69(3) 1_665 .
F2 K4 K3 77.65(3) 1_665 .
F8 K4 K3 153.29(3) 1_765 .
F10 K4 K3 77.80(3) 1_655 .
F12 K4 K3 32.63(3) 1_655 .
N4 K4 K3 103.77(4) 1_665 .
F7 K4 K3 132.80(3) 1_765 .
B4 K4 K3 58.41(4) 1_655 .
F11 K4 K3 70.50(3) 1_655 .
B3 K4 K3 152.80(4) 1_765 .
F9 K4 K3 140.46(3) 1_665 1_655
F2 K4 K3 108.12(4) 1_665 1_655
F8 K4 K3 57.66(3) 1_765 1_655
F10 K4 K3 33.71(3) 1_655 1_655
F12 K4 K3 72.31(3) 1_655 1_655
N4 K4 K3 150.69(4) 1_665 1_655
F7 K4 K3 37.32(3) 1_765 1_655
B4 K4 K3 46.56(4) 1_655 1_655
F11 K4 K3 40.62(3) 1_655 1_655
B3 K4 K3 47.97(4) 1_765 1_655
K3 K4 K3 104.943(15) . 1_655
B1 F1 K1 106.02(13) . 1_445
B1 F1 K2 94.02(12) . 1_445
K1 F1 K2 102.83(4) 1_445 1_445
B1 F2 K4 128.55(14) . 1_445
B1 F2 K1 98.32(13) . 1_445
K4 F2 K1 129.84(5) 1_445 1_445
B1 F3 K1 140.20(13) . 1_545
B1 F3 K2 102.34(12) . 1_445
K1 F3 K2 114.42(5) 1_545 1_445
B2 F4 K1 99.22(12) . .
B2 F4 K3 119.44(12) . .
K1 F4 K3 102.55(4) . .
B2 F4 K2 92.17(11) . .
K1 F4 K2 105.63(4) . .
K3 F4 K2 133.01(5) . .
B2 F5 K2 100.97(12) . .
B2 F6 K2 153.29(12) . 1_455
B2 F6 K1 91.60(11) . .
K2 F6 K1 109.87(4) 1_455 .
B3 F7 K1 122.98(13) . 1_445
B3 F7 K3 101.30(13) . 1_445
K1 F7 K3 104.18(5) 1_445 1_445
B3 F7 K4 94.33(12) . 1_345
K1 F7 K4 128.56(6) 1_445 1_345
K3 F7 K4 100.97(4) 1_445 1_345
B3 F8 K4 112.23(14) . 1_345
B3 F9 K4 133.36(13) . 1_445
B3 F9 K3 97.29(13) . 1_445
K4 F9 K3 108.12(5) 1_445 1_445
B4 F10 K3 101.27(12) . .
B4 F10 K4 96.51(11) . 1_455
K3 F10 K4 111.15(4) . 1_455
B4 F11 K2 135.10(13) . 1_455
B4 F11 K3 90.59(12) . .
K2 F11 K3 134.23(5) 1_455 .
B4 F11 K4 71.10(11) . 1_455
K2 F11 K4 105.75(4) 1_455 1_455
K3 F11 K4 89.66(4) . 1_455
B4 F12 K3 156.25(12) . 1_455
B4 F12 K4 92.93(11) . 1_455
K3 F12 K4 110.68(4) 1_455 1_455
N2 N1 C1 103.48(16) . .
N2 N1 K1 123.07(12) . 1_545
C1 N1 K1 119.68(13) . 1_545
N1 N2 N3 116.94(16) . .
N1 N2 C7 120.26(16) . .
N3 N2 C7 122.56(17) . .
N2 N3 C6 103.01(16) . .
N2 N3 K2 134.88(13) . .
C6 N3 K2 109.19(12) . .
N5 N4 C24 103.19(16) . .
N5 N4 K4 125.20(13) . 1_445
C24 N4 K4 114.86(13) . 1_445
N4 N5 N6 116.90(17) . .
N4 N5 C30 120.34(17) . .
N6 N5 C30 122.75(17) . .
N5 N6 C29 103.20(16) . .
N5 N6 K3 135.62(13) . .
C29 N6 K3 110.87(13) . .
N1 C1 C6 107.99(17) . .
N1 C1 C2 129.42(18) . .
C6 C1 C2 122.59(18) . .
C3 C2 C1 113.15(18) . .
C3 C2 B1 119.77(19) . .
C1 C2 B1 126.82(19) . .
C2 C3 C4 124.1(2) . .
C5 C4 C3 123.99(19) . .
C4 C5 C6 112.95(18) . .
C4 C5 B2 122.26(18) . .
C6 C5 B2 124.75(18) . .
N3 C6 C1 108.58(17) . .
N3 C6 C5 128.29(19) . .
C1 C6 C5 123.13(18) . .
N2 C7 C16 109.14(17) . .
N2 C7 C8 108.06(17) . .
C16 C7 C8 114.96(19) . .
C9 C8 C7 114.92(18) . .
C10 C9 C8 113.5(2) . .
C9 C10 C11 113.7(2) . .
C10 C11 C12 113.9(2) . .
C13 C12 C11 114.0(2) . .
C12 C13 C14 113.9(2) . .
C15 C14 C13 114.0(3) . .
C7 C16 C17 114.03(18) . .
C18 C17 C16 111.39(19) . .
C19 C18 C17 114.0(2) . .
C18 C19 C20 113.6(2) . .
C21 C20 C19 115.0(2) . .
C22 C21 C20 114.2(2) . .
C21 C22 C23 113.8(3) . .
C22 C23 K2 103.53(19) . 1_655
N4 C24 C29 108.32(18) . .
N4 C24 C25 129.04(19) . .
C29 C24 C25 122.63(19) . .
C26 C25 C24 112.95(19) . .
C26 C25 B3 119.7(2) . .
C24 C25 B3 126.9(2) . .
C25 C26 C27 124.4(2) . .
C28 C27 C26 123.4(2) . .
C27 C28 C29 113.19(18) . .
C27 C28 B4 121.81(19) . .
C29 C28 B4 124.99(18) . .
N6 C29 C24 108.38(18) . .
N6 C29 C28 128.38(18) . .
C24 C29 C28 123.23(19) . .
N5 C30 C39 109.31(17) . .
N5 C30 C31 109.58(18) . .
C39 C30 C31 114.4(2) . .
C32 C31 C30 115.9(2) . .
C31 C32 C33 112.5(2) . .
C34 C33 C32 113.3(2) . .
C33 C34 C35 113.5(3) . .
C36 C35 C34 113.9(3) . .
C35 C36 C37 115.4(3) . .
C38 C37 C36 115.6(4) . .
C30 C39 C40 113.90(19) . .
C41 C40 C39 111.1(2) . .
C42 C41 C40 114.5(2) . .
C43 C42 C41 113.6(2) . .
C44 C43 C42 114.4(3) . .
C43 C44 C45 112.7(3) . .
C46 C45 C44 115.6(4) . .
F3 B1 F1 106.42(19) . .
F3 B1 F2 107.4(2) . .
F1 B1 F2 104.30(18) . .
F3 B1 C2 114.58(18) . .
F1 B1 C2 111.82(19) . .
F2 B1 C2 111.61(19) . .
F3 B1 K2 53.52(10) . 1_445
F1 B1 K2 61.02(10) . 1_445
F2 B1 K2 91.85(12) . 1_445
C2 B1 K2 156.50(16) . 1_445
F3 B1 K1 133.83(14) . 1_445
F1 B1 K1 50.32(10) . 1_445
F2 B1 K1 57.26(11) . 1_445
C2 B1 K1 111.39(13) . 1_445
K2 B1 K1 81.96(6) 1_445 1_445
F5 B2 F6 107.11(18) . .
F5 B2 F4 105.69(17) . .
F6 B2 F4 105.68(17) . .
F5 B2 C5 114.82(18) . .
F6 B2 C5 112.40(17) . .
F4 B2 C5 110.52(18) . .
F5 B2 K2 53.83(9) . .
F6 B2 K2 145.33(14) . .
F4 B2 K2 61.45(10) . .
C5 B2 K2 102.23(12) . .
F5 B2 K1 86.82(11) . .
F6 B2 K1 62.66(10) . .
F4 B2 K1 55.00(9) . .
C5 B2 K1 157.68(15) . .
K2 B2 K1 85.80(6) . .
F8 B3 F9 108.4(2) . .
F8 B3 F7 104.67(18) . .
F9 B3 F7 106.16(19) . .
F8 B3 C25 110.75(19) . .
F9 B3 C25 115.17(19) . .
F7 B3 C25 111.0(2) . .
F8 B3 K3 96.93(13) . 1_445
F9 B3 K3 58.05(10) . 1_445
F7 B3 K3 53.88(10) . 1_445
C25 B3 K3 151.73(16) . 1_445
F8 B3 K4 45.63(10) . 1_345
F9 B3 K4 131.42(14) . 1_345
F7 B3 K4 61.17(11) . 1_345
C25 B3 K4 112.91(14) . 1_345
K3 B3 K4 82.19(6) 1_445 1_345
F12 B4 F11 106.58(18) . .
F12 B4 F10 106.22(17) . .
F11 B4 F10 104.77(17) . .
F12 B4 C28 112.10(17) . .
F11 B4 C28 113.11(18) . .
F10 B4 C28 113.45(18) . .
F12 B4 K4 61.27(10) . 1_455
F11 B4 K4 84.47(11) . 1_455
F10 B4 K4 57.72(9) . 1_455
C28 B4 K4 162.38(15) . 1_455
F12 B4 K3 148.08(14) . .
F11 B4 K3 63.56(10) . .
F10 B4 K3 53.39(9) . .
C28 B4 K3 99.34(12) . .
K4 B4 K3 87.04(6) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 F3 2.5936(14) 1_565
K1 F7 2.6346(15) 1_665
K1 F4 2.6951(13) .
K1 F1 2.7055(14) 1_665
K1 N1 2.8359(18) 1_565
K1 F2 2.8722(16) 1_665
K1 F6 2.8861(14) .
K1 B2 3.248(2) .
K1 B1 3.379(3) 1_665
K1 K3 4.2455(7) .
K1 K2 4.4025(7) .
K1 K2 4.4882(7) 1_455
K2 F6 2.5936(13) 1_655
K2 F11 2.6392(15) 1_655
K2 F5 2.6474(13) .
K2 F3 2.7445(15) 1_665
K2 F4 2.8299(14) .
K2 F1 2.9240(14) 1_665
K2 N3 3.1161(17) .
K2 B2 3.219(2) .
K2 B1 3.334(3) 1_665
K2 C23 3.484(3) 1_455
K2 K1 4.4882(7) 1_655
K3 F12 2.5547(13) 1_655
K3 F10 2.6456(13) .
K3 F4 2.7466(14) .
K3 F7 2.7458(14) 1_665
K3 F9 2.8514(15) 1_665
K3 F11 2.8945(15) .
K3 N6 3.0055(18) .
K3 B4 3.232(2) .
K3 B3 3.333(3) 1_665
K3 K4 4.4327(7) .
K3 K4 4.4460(7) 1_455
K4 F9 2.6212(14) 1_665
K4 F2 2.6339(16) 1_665
K4 F8 2.6482(14) 1_765
K4 F10 2.7437(13) 1_655
K4 F12 2.8310(13) 1_655
K4 N4 2.9008(18) 1_665
K4 F7 3.0130(16) 1_765
K4 B4 3.224(2) 1_655
K4 F11 3.3919(14) 1_655
K4 B3 3.430(3) 1_765
K4 K3 4.4459(7) 1_655
F1 B1 1.411(3) .
F1 K1 2.7054(14) 1_445
F1 K2 2.9240(14) 1_445
F2 B1 1.412(3) .
F2 K4 2.6340(16) 1_445
F2 K1 2.8722(16) 1_445
F3 B1 1.396(3) .
F3 K1 2.5936(14) 1_545
F3 K2 2.7445(15) 1_445
F4 B2 1.431(3) .
F5 B2 1.396(3) .
F6 B2 1.411(3) .
F6 K2 2.5936(13) 1_455
F7 B3 1.427(3) .
F7 K1 2.6348(15) 1_445
F7 K3 2.7456(14) 1_445
F7 K4 3.0131(16) 1_345
F8 B3 1.397(3) .
F8 K4 2.6482(14) 1_345
F9 B3 1.402(3) .
F9 K4 2.6211(14) 1_445
F9 K3 2.8514(14) 1_445
F10 B4 1.411(3) .
F10 K4 2.7437(13) 1_455
F11 B4 1.409(3) .
F11 K2 2.6391(15) 1_455
F11 K4 3.3920(14) 1_455
F12 B4 1.405(3) .
F12 K3 2.5547(13) 1_455
F12 K4 2.8310(13) 1_455
N1 N2 1.328(2) .
N1 C1 1.357(3) .
N1 K1 2.8358(18) 1_545
N2 N3 1.324(2) .
N2 C7 1.487(3) .
N3 C6 1.361(3) .
N4 N5 1.326(2) .
N4 C24 1.357(3) .
N4 K4 2.9007(18) 1_445
N5 N6 1.326(2) .
N5 C30 1.482(3) .
N6 C29 1.356(3) .
C1 C6 1.408(3) .
C1 C2 1.416(3) .
C2 C3 1.370(3) .
C2 B1 1.594(3) .
C3 C4 1.412(3) .
C4 C5 1.369(3) .
C5 C6 1.417(3) .
C5 B2 1.588(3) .
C7 C16 1.516(3) .
C7 C8 1.522(3) .
C8 C9 1.515(3) .
C9 C10 1.509(3) .
C10 C11 1.514(3) .
C11 C12 1.513(3) .
C12 C13 1.508(4) .
C13 C14 1.510(4) .
C14 C15 1.507(4) .
C16 C17 1.526(3) .
C17 C18 1.511(3) .
C18 C19 1.508(3) .
C19 C20 1.529(4) .
C20 C21 1.508(4) .
C21 C22 1.504(4) .
C22 C23 1.505(4) .
C23 K2 3.485(3) 1_655
C24 C29 1.406(3) .
C24 C25 1.414(3) .
C25 C26 1.375(3) .
C25 B3 1.604(3) .
C26 C27 1.411(3) .
C27 C28 1.373(3) .
C28 C29 1.414(3) .
C28 B4 1.596(3) .
C30 C39 1.519(3) .
C30 C31 1.521(3) .
C31 C32 1.509(3) .
C32 C33 1.515(4) .
C33 C34 1.503(4) .
C34 C35 1.526(4) .
C35 C36 1.500(5) .
C36 C37 1.517(6) .
C37 C38 1.502(6) .
C39 C40 1.523(3) .
C40 C41 1.510(3) .
C41 C42 1.505(3) .
C42 C43 1.499(4) .
C43 C44 1.497(4) .
C44 C45 1.521(5) .
C45 C46 1.357(6) .
B1 K2 3.334(3) 1_445
B1 K1 3.379(2) 1_445
B3 K3 3.333(3) 1_445
B3 K4 3.430(3) 1_345
B4 K4 3.224(2) 1_455
