#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304928.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_4304928
loop_
_publ_author_name
'Hyui Sul Lee'
'Sven-Oliver Hauber'
'Denis Vinduš'
'Mark Niemeyer'
_publ_contact_author_address
;
Institut für Anorganische und Analytische Chemie
Johannes Gutenberg-Universität Mainz
Duesbergweg 10-14
D-55099 Mainz
Germany
;
_publ_contact_author_email       niemeyer@uni-mainz.de
_publ_contact_author_name        'Mark Niemeyer'
_publ_section_title
;
Isostructural Potassium and Thallium Salts of Sterically Crowded Triazenes:
A Structural and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4401
_journal_page_last               4412
_journal_paper_doi               10.1021/ic800029z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H54 K N3'
_chemical_formula_weight         639.98
_chemical_melting_point          '326-332 deg.C (dec.)'
_chemical_name_systematic
;
((1,3-bis-(2',4',6'-triisopropylbiphenyl-2))(triazenido-N,N'))potassium
;
_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                101.089(16)
_cell_angle_beta                 104.113(13)
_cell_angle_gamma                91.023(14)
_cell_formula_units_Z            2
_cell_length_a                   9.4209(14)
_cell_length_b                   14.406(3)
_cell_length_c                   14.624(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1884.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P3'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9154
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        <0.5%
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8815
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0515
_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)+(0.0762P)²+0.8660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                7499
_reflns_number_total             8625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800029z-file003_1.cif
_cod_data_source_block           2a
_cod_database_code               4304928
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
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.55175(4) 0.74661(3) 0.74575(3) 0.04082(12) Uani 1 1 d . . .
N1 N 0.73715(14) 0.60688(9) 0.72540(10) 0.0305(3) Uani 1 1 d . . .
N2 N 0.81666(13) 0.63782(8) 0.67474(9) 0.0266(3) Uani 1 1 d . . .
N3 N 0.78180(14) 0.72307(9) 0.66316(10) 0.0301(3) Uani 1 1 d . . .
C11 C 0.76395(16) 0.51663(10) 0.74390(10) 0.0271(3) Uani 1 1 d . . .
C12 C 0.67191(16) 0.48318(10) 0.79510(10) 0.0274(3) Uani 1 1 d . . .
C13 C 0.69297(19) 0.39576(11) 0.82135(12) 0.0346(3) Uani 1 1 d . . .
H13A H 0.6314 0.3734 0.8563 0.047(2) Uiso 1 1 calc R . .
C14 C 0.8030(2) 0.34073(11) 0.79708(13) 0.0389(4) Uani 1 1 d . . .
H14A H 0.8177 0.2816 0.8163 0.047(2) Uiso 1 1 calc R . .
C15 C 0.89108(19) 0.37249(11) 0.74471(13) 0.0368(4) Uani 1 1 d . . .
H15A H 0.9651 0.3343 0.7271 0.047(2) Uiso 1 1 calc R . .
C16 C 0.87241(18) 0.45936(11) 0.71779(12) 0.0328(3) Uani 1 1 d . . .
H16A H 0.9332 0.4803 0.6815 0.047(2) Uiso 1 1 calc R . .
C21 C 0.55388(16) 0.54342(10) 0.82078(10) 0.0269(3) Uani 1 1 d . . .
C22 C 0.58320(16) 0.60867(10) 0.90858(11) 0.0283(3) Uani 1 1 d . . .
C23 C 0.47266(18) 0.66625(11) 0.93011(11) 0.0330(3) Uani 1 1 d . . .
H23A H 0.4918 0.7099 0.9945 0.051(2) Uiso 1 1 calc R . .
C24 C 0.33515(18) 0.66115(12) 0.86716(12) 0.0350(3) Uani 1 1 d . B .
C25 C 0.30913(17) 0.59687(12) 0.78030(12) 0.0353(3) Uani 1 1 d . . .
H25A H 0.2080 0.5883 0.7366 0.051(2) Uiso 1 1 calc R . .
C26 C 0.41491(17) 0.53776(11) 0.75567(11) 0.0304(3) Uani 1 1 d . . .
C31 C 0.85277(15) 0.76244(10) 0.60528(11) 0.0271(3) Uani 1 1 d . . .
C32 C 0.80418(16) 0.85032(10) 0.58630(11) 0.0279(3) Uani 1 1 d . . .
C33 C 0.86484(19) 0.89495(12) 0.52714(13) 0.0373(4) Uani 1 1 d . . .
H33A H 0.8319 0.9543 0.5147 0.047(2) Uiso 1 1 calc R . .
C34 C 0.9729(2) 0.85412(14) 0.48595(14) 0.0440(4) Uani 1 1 d . . .
H34A H 1.0131 0.8849 0.4452 0.047(2) Uiso 1 1 calc R . .
C35 C 1.02113(19) 0.76812(13) 0.50502(14) 0.0415(4) Uani 1 1 d . . .
H35A H 1.0952 0.7400 0.4771 0.047(2) Uiso 1 1 calc R . .
C36 C 0.96320(17) 0.72238(12) 0.56418(12) 0.0340(3) Uani 1 1 d . . .
H36A H 0.9984 0.6636 0.5770 0.047(2) Uiso 1 1 calc R . .
C41 C 0.68694(16) 0.89378(10) 0.63057(11) 0.0272(3) Uani 1 1 d . . .
C42 C 0.72515(17) 0.95037(10) 0.72320(11) 0.0312(3) Uani 1 1 d . . .
C43 C 0.61490(19) 0.98875(11) 0.76412(12) 0.0358(3) Uani 1 1 d . . .
H43A H 0.6431 1.0308 0.8295 0.051(2) Uiso 1 1 calc R . .
C44 C 0.46711(19) 0.97261(11) 0.71612(13) 0.0366(3) Uani 1 1 d . . .
C45 C 0.43130(17) 0.91576(11) 0.62487(13) 0.0350(3) Uani 1 1 d . . .
H45A H 0.3270 0.9098 0.5862 0.051(2) Uiso 1 1 calc R . .
C46 C 0.53799(17) 0.87624(10) 0.58058(11) 0.0300(3) Uani 1 1 d . . .
C221 C 0.73139(18) 0.61752(12) 0.98108(11) 0.0344(3) Uani 1 1 d . . .
H22A H 0.8020 0.5817 0.9490 0.051(2) Uiso 1 1 calc R . .
C222 C 0.7922(3) 0.71986(17) 1.0182(2) 0.0714(7) Uani 1 1 d . . .
H22B H 0.8909 0.7218 1.0604 0.0955(18) Uiso 1 1 calc R . .
H22C H 0.7282 0.7547 1.0544 0.0955(18) Uiso 1 1 calc R . .
H22D H 0.7966 0.7492 0.9637 0.0955(18) Uiso 1 1 calc R . .
C223 C 0.7204(3) 0.5755(3) 1.0660(2) 0.0919(11) Uani 1 1 d . . .
H22E H 0.8187 0.5750 1.1081 0.0955(18) Uiso 1 1 calc R . .
H22F H 0.6763 0.5104 1.0432 0.0955(18) Uiso 1 1 calc R . .
H22G H 0.6591 0.6137 1.1019 0.0955(18) Uiso 1 1 calc R . .
C241 C 0.2122(2) 0.72147(14) 0.88980(16) 0.0519(5) Uani 1 1 d D . .
H24A H 0.1684 0.7527 0.8350 0.051(2) Uiso 0.67 1 calc PR A 1
H24B H 0.1236 0.6806 0.8868 0.051(2) Uiso 0.33 1 calc PR A 2
C242 C 0.2540(4) 0.7938(2) 0.98307(19) 0.0905(11) Uani 1 1 d D B .
H24C H 0.2958 0.7621 1.0362 0.0955(18) Uiso 1 1 calc R . .
H24D H 0.1666 0.8250 0.9947 0.0955(18) Uiso 1 1 calc R . .
H24E H 0.3267 0.8413 0.9789 0.0955(18) Uiso 1 1 calc R . .
C243 C 0.0947(3) 0.6592(3) 0.9102(3) 0.0645(10) Uani 0.67 1 d PD B 1
H24F H 0.1380 0.6319 0.9663 0.0955(18) Uiso 0.67 1 calc PR B 1
H24G H 0.0566 0.6080 0.8541 0.0955(18) Uiso 0.67 1 calc PR B 1
H24H H 0.0145 0.6977 0.9232 0.0955(18) Uiso 0.67 1 calc PR B 1
C244 C 0.1794(10) 0.7811(6) 0.8110(5) 0.074(2) Uani 0.33 1 d PD B 2
H24I H 0.2653 0.8238 0.8181 0.0955(18) Uiso 0.33 1 calc PR B 2
H24J H 0.0952 0.8185 0.8174 0.0955(18) Uiso 0.33 1 calc PR B 2
H24K H 0.1569 0.7389 0.7474 0.0955(18) Uiso 0.33 1 calc PR B 2
C261 C 0.37901(19) 0.46722(13) 0.66030(12) 0.0381(4) Uani 1 1 d . . .
H26A H 0.4732 0.4528 0.6423 0.051(2) Uiso 1 1 calc R . .
C262 C 0.2784(3) 0.50465(17) 0.57794(15) 0.0627(6) Uani 1 1 d . . .
H26B H 0.3173 0.5676 0.5760 0.0955(18) Uiso 1 1 calc R . .
H26C H 0.1797 0.5090 0.5885 0.0955(18) Uiso 1 1 calc R . .
H26D H 0.2738 0.4612 0.5167 0.0955(18) Uiso 1 1 calc R . .
C263 C 0.3091(3) 0.37517(14) 0.67091(15) 0.0530(5) Uani 1 1 d . . .
H26E H 0.3754 0.3496 0.7215 0.0955(18) Uiso 1 1 calc R . .
H26F H 0.2909 0.3291 0.6098 0.0955(18) Uiso 1 1 calc R . .
H26G H 0.2161 0.3874 0.6882 0.0955(18) Uiso 1 1 calc R . .
C421 C 0.88420(19) 0.97071(12) 0.78025(13) 0.0392(4) Uani 1 1 d . . .
H42A H 0.9469 0.9360 0.7407 0.051(2) Uiso 1 1 calc R . .
C422 C 0.9091(3) 0.9344(2) 0.87362(19) 0.0785(8) Uani 1 1 d . . .
H42B H 1.0133 0.9442 0.9074 0.0955(18) Uiso 1 1 calc R . .
H42C H 0.8790 0.8666 0.8591 0.0955(18) Uiso 1 1 calc R . .
H42D H 0.8509 0.9689 0.9145 0.0955(18) Uiso 1 1 calc R . .
C423 C 0.9298(2) 1.07566(16) 0.8003(2) 0.0702(7) Uani 1 1 d . . .
H42E H 0.9167 1.0970 0.7393 0.0955(18) Uiso 1 1 calc R . .
H42F H 1.0332 1.0865 0.8361 0.0955(18) Uiso 1 1 calc R . .
H42G H 0.8691 1.1112 0.8386 0.0955(18) Uiso 1 1 calc R . .
C441 C 0.3489(2) 1.01968(15) 0.75969(15) 0.0481(4) Uani 1 1 d . . .
H44A H 0.2521 0.9869 0.7218 0.051(2) Uiso 1 1 calc R . .
C442 C 0.3671(4) 1.0123(4) 0.8630(3) 0.1198(17) Uani 1 1 d . . .
H44B H 0.2872 1.0426 0.8868 0.0955(18) Uiso 1 1 calc R . .
H44C H 0.4613 1.0442 0.9019 0.0955(18) Uiso 1 1 calc R . .
H44D H 0.3648 0.9454 0.8677 0.0955(18) Uiso 1 1 calc R . .
C443 C 0.3452(3) 1.12241(18) 0.7511(2) 0.0697(7) Uani 1 1 d . . .
H44E H 0.2641 1.1506 0.7753 0.0955(18) Uiso 1 1 calc R . .
H44F H 0.3310 1.1266 0.6834 0.0955(18) Uiso 1 1 calc R . .
H44G H 0.4381 1.1567 0.7891 0.0955(18) Uiso 1 1 calc R . .
C461 C 0.49082(17) 0.81313(11) 0.48143(12) 0.0345(3) Uani 1 1 d . . .
H46A H 0.5792 0.8056 0.4549 0.051(2) Uiso 1 1 calc R . .
C462 C 0.4368(2) 0.71464(12) 0.48830(15) 0.0453(4) Uani 1 1 d . . .
H46B H 0.5177 0.6846 0.5251 0.0955(18) Uiso 1 1 calc R . .
H46C H 0.4010 0.6758 0.4234 0.0955(18) Uiso 1 1 calc R . .
H46D H 0.3569 0.7205 0.5208 0.0955(18) Uiso 1 1 calc R . .
C463 C 0.3746(2) 0.85531(13) 0.41135(14) 0.0440(4) Uani 1 1 d . . .
H46E H 0.4082 0.9201 0.4113 0.0955(18) Uiso 1 1 calc R . .
H46F H 0.2826 0.8565 0.4314 0.0955(18) Uiso 1 1 calc R . .
H46G H 0.3585 0.8165 0.3464 0.0955(18) Uiso 1 1 calc R . .
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'
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
N1 K N3 46.26(4) . . ?
N1 K N2 23.06(3) . . ?
N3 K N2 23.27(3) . . ?
N1 K C26 66.65(4) . . ?
N3 K C26 109.44(4) . . ?
N2 K C26 87.46(4) . . ?
N1 K C46 110.51(4) . . ?
N3 K C46 67.50(4) . . ?
N2 K C46 88.65(4) . . ?
C26 K C46 137.03(4) . . ?
N1 K C25 90.79(4) . . ?
N3 K C25 133.25(4) . . ?
N2 K C25 111.76(4) . . ?
C26 K C25 24.33(4) . . ?
C46 K C25 132.56(4) . . ?
N1 K C21 52.39(4) . . ?
N3 K C21 98.65(4) . . ?
N2 K C21 75.41(4) . . ?
C26 K C21 24.61(4) . . ?
C46 K C21 153.75(4) . . ?
C25 K C21 42.77(4) . . ?
N1 K C45 134.66(4) . . ?
N3 K C45 91.27(4) . . ?
N2 K C45 112.89(4) . . ?
C26 K C45 134.74(4) . . ?
C46 K C45 24.27(4) . . ?
C25 K C45 118.80(4) . . ?
C21 K C45 159.35(4) . . ?
N1 K C22 65.94(4) . . ?
N3 K C22 108.94(4) . . ?
N2 K C22 87.76(4) . . ?
C26 K C22 42.86(4) . . ?
C46 K C22 176.40(4) . . ?
C25 K C22 49.33(4) . . ?
C21 K C22 24.26(4) . . ?
C45 K C22 159.32(4) . . ?
N1 K C41 98.11(4) . . ?
N3 K C41 51.85(4) . . ?
N2 K C41 75.07(4) . . ?
C26 K C41 151.85(4) . . ?
C46 K C41 24.38(4) . . ?
C25 K C41 156.69(4) . . ?
C21 K C41 150.47(4) . . ?
C45 K C41 42.35(4) . . ?
C22 K C41 153.33(4) . . ?
N1 K C23 89.93(4) . . ?
N3 K C23 132.39(4) . . ?
N2 K C23 111.84(4) . . ?
C26 K C23 49.25(4) . . ?
C46 K C23 159.49(4) . . ?
C25 K C23 41.66(4) . . ?
C21 K C23 42.37(4) . . ?
C45 K C23 135.23(4) . . ?
C22 K C23 24.09(4) . . ?
C41 K C23 158.48(4) . . ?
N1 K C24 102.25(4) . . ?
N3 K C24 148.51(4) . . ?
N2 K C24 125.27(4) . . ?
C26 K C24 42.78(4) . . ?
C46 K C24 140.66(4) . . ?
C25 K C24 23.93(4) . . ?
C21 K C24 49.87(4) . . ?
C45 K C24 118.71(4) . . ?
C22 K C24 42.59(4) . . ?
C41 K C24 159.64(4) . . ?
C23 K C24 23.75(4) . . ?
N2 N1 C11 115.74(12) . . ?
N2 N1 K 102.34(8) . . ?
C11 N1 K 141.66(10) . . ?
N1 N2 N3 109.70(12) . . ?
N1 N2 K 54.61(7) . . ?
N3 N2 K 55.30(7) . . ?
N2 N3 C31 115.64(12) . . ?
N2 N3 K 101.43(9) . . ?
C31 N3 K 141.98(9) . . ?
N1 C11 C16 126.33(14) . . ?
N1 C11 C12 114.55(13) . . ?
C16 C11 C12 119.11(14) . . ?
C13 C12 C11 119.58(14) . . ?
C13 C12 C21 121.41(14) . . ?
C11 C12 C21 119.01(13) . . ?
C14 C13 C12 120.75(15) . . ?
C15 C14 C13 119.70(15) . . ?
C16 C15 C14 120.65(15) . . ?
C15 C16 C11 120.17(15) . . ?
C22 C21 C26 119.51(14) . . ?
C22 C21 C12 119.90(13) . . ?
C26 C21 C12 120.55(13) . . ?
C22 C21 K 79.09(8) . . ?
C26 C21 K 76.83(9) . . ?
C12 C21 K 112.30(9) . . ?
C21 C22 C23 119.05(14) . . ?
C21 C22 C221 121.47(14) . . ?
C23 C22 C221 119.48(14) . . ?
C21 C22 K 76.65(8) . . ?
C23 C22 K 78.61(9) . . ?
C221 C22 K 115.55(9) . . ?
C24 C23 C22 122.16(15) . . ?
C24 C23 K 78.34(9) . . ?
C22 C23 K 77.30(9) . . ?
C25 C24 C23 117.80(15) . . ?
C25 C24 C241 119.06(16) . . ?
C23 C24 C241 123.13(16) . . ?
C25 C24 K 75.55(9) . . ?
C23 C24 K 77.91(9) . . ?
C241 C24 K 117.08(11) . . ?
C24 C25 C26 122.29(15) . . ?
C24 C25 K 80.53(10) . . ?
C26 C25 K 77.33(9) . . ?
C25 C26 C21 119.19(14) . . ?
C25 C26 C261 119.94(14) . . ?
C21 C26 C261 120.87(14) . . ?
C25 C26 K 78.35(9) . . ?
C21 C26 K 78.56(9) . . ?
C261 C26 K 114.13(10) . . ?
N3 C31 C36 126.41(14) . . ?
N3 C31 C32 114.88(13) . . ?
C36 C31 C32 118.71(14) . . ?
C33 C32 C31 119.79(14) . . ?
C33 C32 C41 121.27(14) . . ?
C31 C32 C41 118.94(13) . . ?
C34 C33 C32 121.01(16) . . ?
C35 C34 C33 119.19(16) . . ?
C34 C35 C36 120.99(16) . . ?
C35 C36 C31 120.31(15) . . ?
C42 C41 C46 119.54(14) . . ?
C42 C41 C32 119.90(13) . . ?
C46 C41 C32 120.54(13) . . ?
C42 C41 K 81.57(9) . . ?
C46 C41 K 75.73(9) . . ?
C32 C41 K 111.65(9) . . ?
C43 C42 C41 119.26(14) . . ?
C43 C42 C421 119.27(14) . . ?
C41 C42 C421 121.47(14) . . ?
C43 C42 K 79.70(10) . . ?
C41 C42 K 74.74(9) . . ?
C421 C42 K 115.86(10) . . ?
C44 C43 C42 122.26(15) . . ?
C44 C43 K 77.30(10) . . ?
C42 C43 K 77.09(9) . . ?
C45 C44 C43 117.68(15) . . ?
C45 C44 C441 120.80(16) . . ?
C43 C44 C441 121.45(16) . . ?
C45 C44 K 73.71(9) . . ?
C43 C44 K 79.53(10) . . ?
C441 C44 K 119.19(11) . . ?
C44 C45 C46 122.14(15) . . ?
C44 C45 K 82.82(10) . . ?
C46 C45 K 76.67(9) . . ?
C45 C46 C41 119.11(14) . . ?
C45 C46 C461 119.32(14) . . ?
C41 C46 C461 121.54(14) . . ?
C45 C46 K 79.07(9) . . ?
C41 C46 K 79.89(9) . . ?
C461 C46 K 109.44(9) . . ?
C223 C221 C222 108.3(2) . . ?
C223 C221 C22 110.65(15) . . ?
C222 C221 C22 112.36(16) . . ?
C242 C241 C24 115.13(18) . . ?
C242 C241 C243 100.5(2) . . ?
C24 C241 C243 109.54(19) . . ?
C242 C241 C244 104.4(4) . . ?
C24 C241 C244 104.4(3) . . ?
C243 C241 C244 123.3(4) . . ?
C26 C261 C263 110.20(15) . . ?
C26 C261 C262 113.44(16) . . ?
C263 C261 C262 109.39(16) . . ?
C423 C421 C42 111.25(15) . . ?
C423 C421 C422 110.8(2) . . ?
C42 C421 C422 110.51(17) . . ?
C442 C441 C443 109.9(3) . . ?
C442 C441 C44 113.06(18) . . ?
C443 C441 C44 110.37(17) . . ?
C46 C461 C463 112.88(14) . . ?
C46 C461 C462 110.33(14) . . ?
C463 C461 C462 110.59(14) . . ?
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
K N1 2.7093(14) . ?
K N3 2.7232(14) . ?
K N2 3.2467(13) . ?
K C26 3.2948(17) . ?
K C46 3.3060(17) . ?
K C25 3.3074(18) . ?
K C21 3.3166(16) . ?
K C45 3.3359(18) . ?
K C22 3.3472(16) . ?
K C41 3.3583(16) . ?
K C23 3.3636(17) . ?
K C24 3.3689(17) . ?
N1 N2 1.3016(18) . ?
N1 C11 1.3932(19) . ?
N2 N3 1.3086(17) . ?
N3 C31 1.3901(19) . ?
C11 C16 1.404(2) . ?
C11 C12 1.409(2) . ?
C12 C13 1.389(2) . ?
C12 C21 1.498(2) . ?
C13 C14 1.389(2) . ?
C14 C15 1.384(3) . ?
C15 C16 1.384(2) . ?
C21 C22 1.401(2) . ?
C21 C26 1.409(2) . ?
C22 C23 1.401(2) . ?
C22 C221 1.520(2) . ?
C23 C24 1.386(2) . ?
C24 C25 1.385(2) . ?
C24 C241 1.522(2) . ?
C25 C26 1.391(2) . ?
C26 C261 1.518(2) . ?
C31 C36 1.403(2) . ?
C31 C32 1.408(2) . ?
C32 C33 1.389(2) . ?
C32 C41 1.499(2) . ?
C33 C34 1.389(3) . ?
C34 C35 1.382(3) . ?
C35 C36 1.385(2) . ?
C41 C42 1.399(2) . ?
C41 C46 1.408(2) . ?
C42 C43 1.392(2) . ?
C42 C421 1.519(2) . ?
C43 C44 1.391(2) . ?
C44 C45 1.384(2) . ?
C44 C441 1.521(2) . ?
C45 C46 1.396(2) . ?
C46 C461 1.513(2) . ?
C221 C223 1.506(3) . ?
C221 C222 1.519(3) . ?
C241 C242 1.509(3) . ?
C241 C243 1.532(3) . ?
C241 C244 1.542(4) . ?
C261 C263 1.521(3) . ?
C261 C262 1.534(3) . ?
C421 C423 1.517(3) . ?
C421 C422 1.522(3) . ?
C441 C442 1.503(4) . ?
C441 C443 1.509(3) . ?
C461 C463 1.528(2) . ?
C461 C462 1.529(2) . ?
