#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/16/4331637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331637
loop_
_publ_author_name
'Cortés-Llamas, Sara-Ángelica'
'Hernández-Lamoneda, Ramón'
'Velázquez-Carmona, Miguel-Ángel'
'Muñoz-Hernández, Miguel-Angel'
'Toscano, Rubén A.'
_publ_section_title
;
 3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali
 Metals:  Monomeric, Dimeric, Cluster, and 1D Chain Structures
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              286
_journal_page_last               294
_journal_paper_doi               10.1021/ic051294y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C11 H19 K N2'
_chemical_formula_weight         218.38
_chemical_name_systematic
; 
poly-[(3,5-di-tert-butylpyrazolato)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                105.689(7)
_cell_angle_beta                 104.812(6)
_cell_angle_gamma                100.077(5)
_cell_formula_units_Z            4
_cell_length_a                   10.540(3)
_cell_length_b                   11.043(3)
_cell_length_c                   12.169(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1272.2(6)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.579
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       ω-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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2988
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2193
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051294ysup6.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1272.1(6)
_cod_database_code               4331637
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 0.48788(7) 0.33799(5) 0.38891(6) 0.0258(3) Uani 1 1 d .
K2 K 0.51035(7) 0.16257(5) 0.61807(6) 0.0282(3) Uani 1 1 d .
N3 N 0.4655(3) 0.40589(19) 0.6197(2) 0.0209(8) Uani 1 1 d .
N1 N 0.5715(3) 0.1087(2) 0.4130(2) 0.0251(9) Uani 1 1 d .
N2 N 0.4352(3) 0.0697(2) 0.3515(2) 0.0225(8) Uani 1 1 d .
N4 N 0.6033(3) 0.4338(2) 0.6319(2) 0.0213(8) Uani 1 1 d .
C1 C 0.4197(3) 0.0258(2) 0.2322(3) 0.0246(10) Uani 1 1 d .
C2 C 0.5486(3) 0.0333(3) 0.2181(3) 0.0278(10) Uani 1 1 d .
H2 H 0.5700 0.0093 0.1408 0.033 Uiso 1 1 calc R
C3 C 0.6395(3) 0.0872(2) 0.3326(3) 0.0245(10) Uani 1 1 d .
C4 C 0.2841(3) -0.0198(3) 0.1362(3) 0.0278(11) Uani 1 1 d .
C5 C 0.1670(4) -0.0365(3) 0.1897(4) 0.0445(13) Uani 1 1 d .
H5A H 0.1748 -0.1008 0.2312 0.067 Uiso 1 1 calc R
H5B H 0.0797 -0.0665 0.1248 0.067 Uiso 1 1 calc R
H5C H 0.1721 0.0473 0.2471 0.067 Uiso 1 1 calc R
C6 C 0.2722(4) -0.1492(3) 0.0424(3) 0.0350(11) Uani 1 1 d .
H6A H 0.3451 -0.1381 0.0068 0.052 Uiso 1 1 calc R
H6B H 0.1838 -0.1765 -0.0209 0.052 Uiso 1 1 calc R
H6C H 0.2799 -0.2158 0.0813 0.052 Uiso 1 1 calc R
C7 C 0.2691(4) 0.0836(3) 0.0724(3) 0.0384(12) Uani 1 1 d .
H7A H 0.2755 0.1668 0.1313 0.058 Uiso 1 1 calc R
H7B H 0.1806 0.0543 0.0090 0.058 Uiso 1 1 calc R
H7C H 0.3418 0.0949 0.0365 0.058 Uiso 1 1 calc R
C8 C 0.7945(3) 0.1266(3) 0.3767(3) 0.0253(10) Uani 1 1 d .
C9 C 0.8490(4) 0.0804(3) 0.4821(3) 0.0351(11) Uani 1 1 d .
H9A H 0.8105 0.1139 0.5458 0.053 Uiso 1 1 calc R
H9B H 0.9483 0.1127 0.5134 0.053 Uiso 1 1 calc R
H9C H 0.8233 -0.0151 0.4549 0.053 Uiso 1 1 calc R
C10 C 0.8407(4) 0.2769(3) 0.4164(3) 0.0355(11) Uani 1 1 d .
H10A H 0.8009 0.3147 0.4777 0.053 Uiso 1 1 calc R
H10B H 0.8104 0.3052 0.3466 0.053 Uiso 1 1 calc R
H10C H 0.9401 0.3061 0.4500 0.053 Uiso 1 1 calc R
C11 C 0.8501(4) 0.0709(3) 0.2753(3) 0.0383(11) Uani 1 1 d .
H11A H 0.9496 0.1008 0.3045 0.057 Uiso 1 1 calc R
H11B H 0.8145 0.1007 0.2075 0.057 Uiso 1 1 calc R
H11C H 0.8219 -0.0245 0.2486 0.057 Uiso 1 1 calc R
C12 C 0.4560(3) 0.4445(2) 0.7323(3) 0.0240(10) Uani 1 1 d .
C13 C 0.5825(3) 0.4992(3) 0.8157(3) 0.0270(10) Uani 1 1 d .
H13 H 0.6054 0.5354 0.9052 0.032 Uiso 1 1 calc R
C14 C 0.6734(3) 0.4887(2) 0.7496(3) 0.0206(10) Uani 1 1 d .
C15 C 0.3173(3) 0.4266(3) 0.7528(3) 0.0279(10) Uani 1 1 d .
C16 C 0.2038(3) 0.3888(3) 0.6372(3) 0.0372(11) Uani 1 1 d .
H16A H 0.1167 0.3785 0.6532 0.056 Uiso 1 1 calc R
H16B H 0.2056 0.3063 0.5823 0.056 Uiso 1 1 calc R
H16C H 0.2146 0.4569 0.6002 0.056 Uiso 1 1 calc R
C17 C 0.3033(4) 0.3164(3) 0.8097(3) 0.0387(12) Uani 1 1 d .
H17A H 0.2163 0.3033 0.8258 0.058 Uiso 1 1 calc R
H17B H 0.3781 0.3413 0.8853 0.058 Uiso 1 1 calc R
H17C H 0.3067 0.2353 0.7538 0.058 Uiso 1 1 calc R
C18 C 0.3141(3) 0.5525(3) 0.8422(3) 0.0300(10) Uani 1 1 d .
H18A H 0.3287 0.6239 0.8096 0.045 Uiso 1 1 calc R
H18B H 0.3861 0.5729 0.9188 0.045 Uiso 1 1 calc R
H18C H 0.2255 0.5414 0.8554 0.045 Uiso 1 1 calc R
C19 C 0.8279(3) 0.5252(3) 0.7939(3) 0.0235(10) Uani 1 1 d .
C20 C 0.8822(3) 0.6022(3) 0.9267(3) 0.0321(10) Uani 1 1 d .
H20A H 0.8492 0.6808 0.9417 0.048 Uiso 1 1 calc R
H20B H 0.9818 0.6270 0.9530 0.048 Uiso 1 1 calc R
H20C H 0.8508 0.5486 0.9718 0.048 Uiso 1 1 calc R
C21 C 0.8835(3) 0.6072(3) 0.7234(3) 0.0384(11) Uani 1 1 d .
H21A H 0.8595 0.6905 0.7421 0.058 Uiso 1 1 calc R
H21B H 0.8435 0.5597 0.6368 0.058 Uiso 1 1 calc R
H21C H 0.9826 0.6233 0.7467 0.058 Uiso 1 1 calc R
C22 C 0.8742(4) 0.3991(3) 0.7720(3) 0.0331(11) Uani 1 1 d .
H22A H 0.9737 0.4206 0.7987 0.050 Uiso 1 1 calc R
H22B H 0.8385 0.3485 0.6858 0.050 Uiso 1 1 calc R
H22C H 0.8398 0.3477 0.8174 0.050 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
N4 K1 N3 29.26(7) . .
N4 K1 N2 100.31(8) . .
N3 K1 N2 95.16(6) . .
N4 K1 N3 89.88(7) . 2_666
N3 K1 N3 95.29(7) . 2_666
N2 K1 N3 169.33(7) . 2_666
N4 K1 N1 84.00(8) . .
N3 K1 N1 91.81(7) . .
N2 K1 N1 27.76(8) . .
N3 K1 N1 153.59(8) 2_666 .
N4 K1 N4 95.46(9) . 2_666
N3 K1 N4 86.83(7) . 2_666
N2 K1 N4 151.02(8) . 2_666
N3 K1 N4 28.11(7) 2_666 2_666
N1 K1 N4 178.07(6) . 2_666
N4 K1 C12 111.77(7) . 2_666
N3 K1 C12 120.42(7) . 2_666
N2 K1 C12 144.35(7) . 2_666
N3 K1 C12 25.13(6) 2_666 2_666
N1 K1 C12 139.71(7) . 2_666
N4 K1 C12 42.19(7) 2_666 2_666
N4 K1 C14 119.24(7) . 2_666
N3 K1 C14 106.41(8) . 2_666
N2 K1 C14 132.33(8) . 2_666
N3 K1 C14 41.53(8) 2_666 2_666
N1 K1 C14 156.28(7) . 2_666
N4 K1 C14 23.97(7) 2_666 2_666
C12 K1 C14 39.67(8) 2_666 2_666
N4 K1 C1 122.81(9) . .
N3 K1 C1 118.65(7) . .
N2 K1 C1 23.93(7) . .
N3 K1 C1 145.40(7) 2_666 .
N1 K1 C1 40.94(9) . .
N4 K1 C1 138.98(9) 2_666 .
C12 K1 C1 120.55(7) 2_666 .
C14 K1 C1 115.45(9) 2_666 .
N4 K1 C3 98.04(9) . .
N3 K1 C3 112.42(8) . .
N2 K1 C3 39.84(7) . .
N3 K1 C3 135.94(6) 2_666 .
N1 K1 C3 22.61(6) . .
N4 K1 C3 159.18(6) 2_666 .
C12 K1 C3 117.42(7) 2_666 .
C14 K1 C3 140.76(8) 2_666 .
C1 K1 C3 38.22(8) . .
N4 K1 C13 129.80(7) . 2_666
N3 K1 C13 126.88(8) . 2_666
N2 K1 C13 129.87(8) . 2_666
N3 K1 C13 40.15(7) 2_666 2_666
N1 K1 C13 141.28(7) . 2_666
N4 K1 C13 40.05(6) 2_666 2_666
C12 K1 C13 23.31(8) 2_666 2_666
C14 K1 C13 23.81(6) 2_666 2_666
C1 K1 C13 107.07(8) . 2_666
C3 K1 C13 120.23(7) . 2_666
N4 K1 K1 49.82(6) . 2_666
N3 K1 K1 48.01(5) . 2_666
N2 K1 K1 143.13(5) . 2_666
N3 K1 K1 47.28(5) 2_666 2_666
N1 K1 K1 133.78(6) . 2_666
N4 K1 K1 45.64(5) 2_666 2_666
C12 K1 K1 72.41(5) 2_666 2_666
C14 K1 K1 69.49(5) 2_666 2_666
C1 K1 K1 165.51(5) . 2_666
C3 K1 K1 144.86(7) . 2_666
C13 K1 K1 82.66(5) 2_666 2_666
N1 K2 N3 96.09(7) . .
N1 K2 N2 90.33(7) . 2_656
N3 K2 N2 172.74(8) . 2_656
N1 K2 N1 91.13(6) . 2_656
N3 K2 N1 154.56(8) . 2_656
N2 K2 N1 27.83(8) 2_656 2_656
N1 K2 N4 83.86(6) . .
N3 K2 N4 27.99(7) . .
N2 K2 N4 150.87(8) 2_656 .
N1 K2 N4 174.93(6) 2_656 .
N1 K2 N2 27.42(8) . .
N3 K2 N2 91.27(7) . .
N2 K2 N2 95.99(8) 2_656 .
N1 K2 N2 84.00(6) 2_656 .
N4 K2 N2 91.87(7) . .
N1 K2 C1 114.06(8) . 2_656
N3 K2 C1 147.53(7) . 2_656
N2 K2 C1 25.27(6) 2_656 2_656
N1 K2 C1 42.33(8) 2_656 2_656
N4 K2 C1 139.75(8) . 2_656
N2 K2 C1 121.02(7) . 2_656
N1 K2 C3 114.76(7) . 2_656
N3 K2 C3 135.99(7) . 2_656
N2 K2 C3 42.24(8) 2_656 2_656
N1 K2 C3 24.80(6) 2_656 2_656
N4 K2 C3 160.20(6) . 2_656
N2 K2 C3 101.95(7) . 2_656
C1 K2 C3 40.43(9) 2_656 2_656
N1 K2 C12 120.07(8) . .
N3 K2 C12 24.34(7) . .
N2 K2 C12 148.69(8) 2_656 .
N1 K2 C12 143.43(6) 2_656 .
N4 K2 C12 41.33(6) . .
N2 K2 C12 114.38(8) . .
C1 K2 C12 123.52(8) 2_656 .
C3 K2 C12 119.02(7) 2_656 .
N1 K2 C2 129.47(7) . 2_656
N3 K2 C2 133.50(7) . 2_656
N2 K2 C2 41.02(7) 2_656 2_656
N1 K2 C2 40.51(7) 2_656 2_656
N4 K2 C2 143.98(7) . 2_656
N2 K2 C2 123.92(7) . 2_656
C1 K2 C2 24.37(8) 2_656 2_656
C3 K2 C2 23.76(8) 2_656 2_656
C12 K2 C2 110.26(7) . 2_656
N1 K2 C14 100.91(6) . .
N3 K2 C14 39.90(9) . .
N2 K2 C14 135.36(9) 2_656 .
N1 K2 C14 160.33(9) 2_656 .
N4 K2 C14 22.57(8) . .
N2 K2 C14 113.64(7) . .
C1 K2 C14 118.01(9) 2_656 .
C3 K2 C14 143.53(7) 2_656 .
C12 K2 C14 38.24(7) . .
C2 K2 C14 122.42(7) 2_656 .
N1 K2 K2 47.52(5) . 2_656
N3 K2 K2 137.68(6) . 2_656
N2 K2 K2 49.58(5) 2_656 2_656
N1 K2 K2 43.61(4) 2_656 2_656
N4 K2 K2 131.38(5) . 2_656
N2 K2 K2 46.41(5) . 2_656
C1 K2 K2 74.69(6) 2_656 2_656
C3 K2 K2 67.62(5) 2_656 2_656
C12 K2 K2 159.75(8) . 2_656
C2 K2 K2 82.97(5) 2_656 2_656
C14 K2 K2 145.61(5) . 2_656
C12 N3 N4 106.9(3) . .
C12 N3 K1 177.49(17) . .
N4 N3 K1 72.42(14) . .
C12 N3 K2 97.11(18) . .
N4 N3 K2 80.97(16) . .
K1 N3 K2 85.21(6) . .
C12 N3 K1 92.79(15) . 2_666
N4 N3 K1 79.12(13) . 2_666
K1 N3 K1 84.71(7) . 2_666
K2 N3 K1 159.63(9) . 2_666
C3 N1 N2 108.5(3) . .
C3 N1 K2 162.8(2) . .
N2 N1 K2 88.31(14) . .
C3 N1 K2 92.41(15) . 2_656
N2 N1 K2 74.59(14) . 2_656
K2 N1 K2 88.87(6) . 2_656
C3 N1 K1 102.08(19) . .
N2 N1 K1 72.78(17) . .
K2 N1 K1 85.74(7) . .
K2 N1 K1 147.05(11) 2_656 .
C1 N2 N1 107.7(2) . .
C1 N2 K1 99.17(17) . .
N1 N2 K1 79.46(14) . .
C1 N2 K2 92.15(17) . 2_656
N1 N2 K2 77.58(18) . 2_656
K1 N2 K2 156.58(12) . 2_656
C1 N2 K2 171.7(2) . .
N1 N2 K2 64.27(14) . .
K1 N2 K2 81.94(6) . .
K2 N2 K2 84.01(8) 2_656 .
C14 N4 N3 107.9(2) . .
C14 N4 K1 173.10(16) . .
N3 N4 K1 78.32(17) . .
C14 N4 K1 94.49(18) . 2_666
N3 N4 K1 72.77(16) . 2_666
K1 N4 K1 84.54(9) . 2_666
C14 N4 K2 100.44(17) . .
N3 N4 K2 71.04(13) . .
K1 N4 K2 84.19(6) . .
K1 N4 K2 143.56(9) 2_666 .
N2 C1 C2 108.7(3) . .
N2 C1 C4 123.1(2) . .
C2 C1 C4 128.2(3) . .
N2 C1 K2 62.58(17) . 2_656
C2 C1 K2 86.6(2) . 2_656
C4 C1 K2 116.40(17) . 2_656
N2 C1 K1 56.90(13) . .
C2 C1 K1 95.07(16) . .
C4 C1 K1 111.4(2) . .
K2 C1 K1 116.41(10) 2_656 .
C3 C2 C1 105.4(2) . .
C3 C2 K2 70.59(17) . 2_656
C1 C2 K2 69.05(18) . 2_656
N1 C3 C2 109.6(3) . .
N1 C3 C8 119.6(3) . .
C2 C3 C8 130.7(2) . .
N1 C3 K2 62.78(13) . 2_656
C2 C3 K2 85.66(16) . 2_656
C8 C3 K2 117.4(2) . 2_656
N1 C3 K1 55.32(16) . .
C2 C3 K1 90.3(2) . .
C8 C3 K1 115.59(17) . .
K2 C3 K1 111.99(8) 2_656 .
C1 C4 C6 110.5(3) . .
C1 C4 C5 111.4(3) . .
C6 C4 C5 109.4(2) . .
C1 C4 C7 108.9(2) . .
C6 C4 C7 108.6(3) . .
C5 C4 C7 108.0(3) . .
C9 C8 C3 110.6(2) . .
C9 C8 C11 109.8(3) . .
C3 C8 C11 110.9(3) . .
C9 C8 C10 110.2(3) . .
C3 C8 C10 107.3(3) . .
C11 C8 C10 108.1(2) . .
N3 C12 C13 110.4(2) . .
N3 C12 C15 121.0(3) . .
C13 C12 C15 128.6(3) . .
N3 C12 K1 62.09(14) . 2_666
C13 C12 K1 89.36(17) . 2_666
C15 C12 K1 112.9(2) . 2_666
N3 C12 K2 58.55(14) . .
C13 C12 K2 95.9(2) . .
C15 C12 K2 110.67(15) . .
K1 C12 K2 118.25(8) 2_666 .
C12 C13 C14 105.3(3) . .
C12 C13 K1 67.34(19) . 2_666
C14 C13 K1 71.43(19) . 2_666
N4 C14 C13 109.4(3) . .
N4 C14 C19 121.1(2) . .
C13 C14 C19 129.4(3) . .
N4 C14 K1 61.54(18) . 2_666
C13 C14 K1 84.8(2) . 2_666
C19 C14 K1 119.88(18) . 2_666
N4 C14 K2 56.99(13) . .
C13 C14 K2 88.00(15) . .
C19 C14 K2 116.93(19) . .
K1 C14 K2 110.85(10) 2_666 .
C16 C15 C18 110.8(3) . .
C16 C15 C12 111.4(2) . .
C18 C15 C12 109.3(2) . .
C16 C15 C17 109.7(2) . .
C18 C15 C17 108.6(2) . .
C12 C15 C17 107.0(3) . .
C20 C19 C14 110.7(2) . .
C20 C19 C22 109.2(3) . .
C14 C19 C22 108.2(2) . .
C20 C19 C21 109.4(2) . .
C14 C19 C21 109.8(3) . .
C22 C19 C21 109.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N4 2.713(3) .
K1 N3 2.787(2) .
K1 N2 2.803(2) .
K1 N3 2.820(2) 2_666
K1 N1 2.885(3) .
K1 N4 2.900(3) 2_666
K1 C12 3.188(3) 2_666
K1 C14 3.288(4) 2_666
K1 C1 3.304(3) .
K1 C3 3.431(3) .
K1 C13 3.454(4) 2_666
K1 K1 3.7780(14) 2_666
K2 N1 2.674(2) .
K2 N3 2.804(3) .
K2 N2 2.822(3) 2_656
K2 N1 2.859(2) 2_656
K2 N4 2.928(2) .
K2 N2 2.967(3) .
K2 C1 3.177(4) 2_656
K2 C3 3.212(3) 2_656
K2 C12 3.262(3) .
K2 C2 3.396(3) 2_656
K2 C14 3.434(3) .
K2 K2 3.8758(14) 2_656
N3 C12 1.355(3) .
N3 N4 1.391(4) .
N3 K1 2.820(2) 2_666
N1 C3 1.349(3) .
N1 N2 1.367(4) .
N1 K2 2.859(2) 2_656
N2 C1 1.357(4) .
N2 K2 2.822(3) 2_656
N4 C14 1.340(4) .
N4 K1 2.900(3) 2_666
C1 C2 1.404(4) .
C1 C4 1.496(5) .
C1 K2 3.177(4) 2_656
C2 C3 1.372(5) .
C2 K2 3.396(3) 2_656
C3 C8 1.524(5) .
C3 K2 3.212(3) 2_656
C4 C6 1.531(4) .
C4 C5 1.541(4) .
C4 C7 1.553(5) .
C8 C9 1.521(5) .
C8 C11 1.527(4) .
C8 C10 1.546(4) .
C12 C13 1.367(5) .
C12 C15 1.533(4) .
C12 K1 3.188(3) 2_666
C13 C14 1.400(4) .
C13 K1 3.454(4) 2_666
C14 C19 1.520(4) .
C14 K1 3.288(4) 2_666
C15 C16 1.494(5) .
C15 C18 1.528(4) .
C15 C17 1.558(4) .
C19 C20 1.509(4) .
C19 C22 1.533(5) .
C19 C21 1.545(4) .
