#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030114.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_7030114
loop_
_publ_author_name
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'Urquhart, Robert I.'
'Robertson, Stuart D.'
_publ_section_title
;
 Lithium, sodium and potassium picolyl complexes: syntheses, structures
 and bonding.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14265
_journal_page_last               14274
_journal_paper_doi               10.1039/c4dt00808a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C15 H29 K N4'
_chemical_formula_sum            'C15 H29 K N4'
_chemical_formula_weight         304.52
_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                107.162(7)
_cell_angle_beta                 93.767(5)
_cell_angle_gamma                105.164(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1770(6)
_cell_length_b                   10.2187(8)
_cell_length_c                   10.7465(7)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.7999
_cell_measurement_theta_min      3.1288
_cell_volume                     918.15(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6705
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0426
_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)+(0.0346P)²+0.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3059
_reflns_number_total             3719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00808a2.cif
_cod_data_source_block           sdr1306
_cod_depositor_comments
'Adding full bibliography for 7030109--7030114.cif.'
_cod_original_cell_volume        918.15(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030114
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
K1 K 0.34871(5) 0.03995(4) 0.61693(4) 0.03114(13) Uani 1 1 d . . .
N5 N 0.34799(17) -0.18425(16) 0.39344(13) 0.0302(3) Uani 1 1 d . . .
N2 N 0.2175(2) -0.11382(17) 0.79175(15) 0.0419(4) Uani 1 1 d D . .
N3 N 0.30790(18) 0.20996(16) 0.86842(14) 0.0319(4) Uani 1 1 d . . .
N4 N 0.23848(19) 0.28371(17) 0.62760(15) 0.0364(4) Uani 1 1 d . . .
C1 C 0.2894(4) -0.2303(3) 0.7718(4) 0.0695(11) Uani 0.849(5) 1 d P A 1
H1A H 0.2710 -0.2739 0.8414 0.104 Uiso 0.849(5) 1 calc PR A 1
H1B H 0.3997 -0.1912 0.7751 0.104 Uiso 0.849(5) 1 calc PR A 1
H1C H 0.2454 -0.3031 0.6857 0.104 Uiso 0.849(5) 1 calc PR A 1
C2 C 0.0554(4) -0.1730(4) 0.7751(3) 0.0668(11) Uani 0.849(5) 1 d P A 1
H2A H 0.0198 -0.2489 0.6895 0.100 Uiso 0.849(5) 1 calc PR A 1
H2B H 0.0067 -0.0976 0.7786 0.100 Uiso 0.849(5) 1 calc PR A 1
H2C H 0.0284 -0.2132 0.8457 0.100 Uiso 0.849(5) 1 calc PR A 1
C3 C 0.2814(3) -0.0115(3) 0.9242(2) 0.0440(8) Uani 0.849(5) 1 d P A 1
H3A H 0.3939 0.0086 0.9362 0.053 Uiso 0.849(5) 1 calc PR A 1
H3B H 0.2428 -0.0569 0.9899 0.053 Uiso 0.849(5) 1 calc PR A 1
C4 C 0.2453(3) 0.1257(2) 0.9515(2) 0.0519(6) Uani 1 1 d D A .
H4A H 0.1329 0.1058 0.9393 0.062 Uiso 1 1 calc R B 1
H4B H 0.2853 0.1836 1.0449 0.062 Uiso 1 1 calc R B 1
C5 C 0.4701(2) 0.2826(2) 0.9143(2) 0.0422(5) Uani 1 1 d . A .
H5A H 0.5241 0.2116 0.9144 0.063 Uiso 1 1 calc R . .
H5B H 0.4843 0.3496 1.0038 0.063 Uiso 1 1 calc R . .
H5C H 0.5111 0.3354 0.8554 0.063 Uiso 1 1 calc R . .
C6 C 0.2254(2) 0.3132(2) 0.86525(19) 0.0430(5) Uani 1 1 d . A .
H6A H 0.2502 0.3886 0.9526 0.052 Uiso 1 1 calc R . .
H6B H 0.1144 0.2638 0.8501 0.052 Uiso 1 1 calc R . .
C7 C 0.2604(3) 0.3835(2) 0.7613(2) 0.0443(5) Uani 1 1 d . A .
H7A H 0.1943 0.4464 0.7626 0.053 Uiso 1 1 calc R . .
H7B H 0.3678 0.4451 0.7843 0.053 Uiso 1 1 calc R . .
C8 C 0.0784(3) 0.2010(2) 0.5823(2) 0.0484(6) Uani 1 1 d . A .
H8A H 0.0664 0.1375 0.4915 0.073 Uiso 1 1 calc R . .
H8B H 0.0163 0.2664 0.5857 0.073 Uiso 1 1 calc R . .
H8C H 0.0448 0.1434 0.6394 0.073 Uiso 1 1 calc R . .
C9 C 0.2899(3) 0.3630(2) 0.5379(2) 0.0491(6) Uani 1 1 d . A .
H9A H 0.2263 0.4258 0.5348 0.074 Uiso 1 1 calc R . .
H9B H 0.2811 0.2954 0.4494 0.074 Uiso 1 1 calc R . .
H9C H 0.3967 0.4209 0.5692 0.074 Uiso 1 1 calc R . .
C20 C 0.3169(3) -0.0102(2) 0.2949(2) 0.0399(5) Uani 1 1 d . . .
C21 C 0.2830(2) -0.1505(2) 0.29041(17) 0.0310(4) Uani 1 1 d . . .
C22 C 0.1839(2) -0.2677(2) 0.18242(18) 0.0365(5) Uani 1 1 d . . .
H22A H 0.1390 -0.2479 0.1105 0.044 Uiso 1 1 calc R A .
C23 C 0.1532(2) -0.4048(2) 0.18083(19) 0.0410(5) Uani 1 1 d . A .
H23A H 0.0867 -0.4798 0.1088 0.049 Uiso 1 1 calc R . .
C24 C 0.2196(2) -0.4366(2) 0.28577(19) 0.0401(5) Uani 1 1 d . . .
H24A H 0.2002 -0.5321 0.2871 0.048 Uiso 1 1 calc R A .
C25 C 0.3137(2) -0.3224(2) 0.38582(18) 0.0336(4) Uani 1 1 d . A .
H25A H 0.3592 -0.3432 0.4569 0.040 Uiso 1 1 calc R . .
C3A C 0.1531(14) -0.0250(9) 0.8987(11) 0.0440(8) Uani 0.15 1 d PD A 2
H3A1 H 0.0487 -0.0300 0.8635 0.053 Uiso 0.151(5) 1 calc PR A 2
H3A2 H 0.1452 -0.0662 0.9715 0.053 Uiso 0.151(5) 1 calc PR A 2
C1A C 0.337(2) -0.172(2) 0.823(2) 0.0695(11) Uani 0.15 1 d PD A 2
H1A1 H 0.3000 -0.2357 0.8745 0.104 Uiso 0.151(5) 1 calc PR A 2
H1A2 H 0.4262 -0.0935 0.8754 0.104 Uiso 0.151(5) 1 calc PR A 2
H1A3 H 0.3647 -0.2261 0.7417 0.104 Uiso 0.151(5) 1 calc PR A 2
C2A C 0.0717(18) -0.232(2) 0.730(2) 0.0668(11) Uani 0.15 1 d PD A 2
H2A1 H 0.0369 -0.2808 0.7927 0.100 Uiso 0.151(5) 1 calc PR A 2
H2A2 H 0.0897 -0.3005 0.6511 0.100 Uiso 0.151(5) 1 calc PR A 2
H2A3 H -0.0065 -0.1911 0.7042 0.100 Uiso 0.151(5) 1 calc PR A 2
H20A H 0.386(2) 0.067(2) 0.366(2) 0.049(6) Uiso 1 1 d . . .
H20B H 0.272(2) 0.011(2) 0.227(2) 0.043(6) Uiso 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'
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
N5 K1 N5 90.36(4) . 2_656
N5 K1 N3 165.03(5) . .
N5 K1 N3 100.88(4) 2_656 .
N5 K1 N4 127.30(5) . .
N5 K1 N4 94.04(5) 2_656 .
N3 K1 N4 62.25(4) . .
N5 K1 N2 101.80(5) . .
N5 K1 N2 131.99(5) 2_656 .
N3 K1 N2 63.31(5) . .
N4 K1 N2 113.03(5) . .
N5 K1 C21 96.13(5) . 2_656
N5 K1 C21 25.27(4) 2_656 2_656
N3 K1 C21 90.15(4) . 2_656
N4 K1 C21 109.33(5) . 2_656
N2 K1 C21 106.74(5) . 2_656
N5 K1 C20 82.75(5) . 2_656
N5 K1 C20 45.48(5) 2_656 2_656
N3 K1 C20 98.04(5) . 2_656
N4 K1 C20 133.14(5) . 2_656
N2 K1 C20 89.79(5) . 2_656
C21 K1 C20 24.27(5) 2_656 2_656
N5 K1 C20 44.93(5) . .
N5 K1 C20 81.26(5) 2_656 .
N3 K1 C20 146.22(5) . .
N4 K1 C20 83.98(5) . .
N2 K1 C20 137.81(5) . .
C21 K1 C20 102.71(5) 2_656 .
C20 K1 C20 106.48(5) 2_656 .
N5 K1 C21 23.52(4) . .
N5 K1 C21 92.45(4) 2_656 .
N3 K1 C21 161.09(5) . .
N4 K1 C21 103.78(5) . .
N2 K1 C21 116.50(5) . .
C21 K1 C21 107.22(4) 2_656 .
C20 K1 C21 100.88(5) 2_656 .
C20 K1 C21 23.50(5) . .
N5 K1 K1 45.48(3) . 2_656
N5 K1 K1 44.88(3) 2_656 2_656
N3 K1 K1 144.71(4) . 2_656
N4 K1 K1 118.54(4) . 2_656
N2 K1 K1 128.42(4) . 2_656
C21 K1 K1 55.29(3) 2_656 2_656
C20 K1 K1 53.91(4) 2_656 2_656
C20 K1 K1 52.56(4) . 2_656
C21 K1 K1 51.93(3) . 2_656
N5 K1 H20A 55.4(4) . .
N5 K1 H20A 67.7(5) 2_656 .
N3 K1 H20A 138.3(4) . .
N4 K1 H20A 78.2(4) . .
N2 K1 H20A 153.2(5) . .
C21 K1 H20A 91.0(4) 2_656 .
C20 K1 H20A 99.8(4) 2_656 .
C20 K1 H20A 15.5(4) . .
C21 K1 H20A 37.2(4) . .
K1 K1 H20A 47.9(4) 2_656 .
C25 N5 C21 118.05(15) . .
C25 N5 K1 124.93(11) . .
C21 N5 K1 103.66(10) . .
C25 N5 K1 118.46(12) . 2_656
C21 N5 K1 95.24(11) . 2_656
K1 N5 K1 89.64(4) . 2_656
C2 N2 C1A 129.6(10) . .
C2 N2 C3 112.6(2) . .
C1A N2 C3 81.2(9) . .
C2 N2 C1 109.3(2) . .
C3 N2 C1 107.4(2) . .
C2 N2 C3A 69.7(4) . .
C1A N2 C3A 120.8(11) . .
C3 N2 C3A 45.7(5) . .
C1 N2 C3A 138.4(5) . .
C1A N2 C2A 110.5(13) . .
C3 N2 C2A 135.9(9) . .
C1 N2 C2A 85.2(10) . .
C3A N2 C2A 97.1(10) . .
C2 N2 K1 119.09(18) . .
C1A N2 K1 102.3(10) . .
C3 N2 K1 103.72(13) . .
C1 N2 K1 103.88(17) . .
C3A N2 K1 112.6(4) . .
C2A N2 K1 114.1(9) . .
C5 N3 C6 110.51(16) . .
C5 N3 C4 110.55(17) . .
C6 N3 C4 110.92(16) . .
C5 N3 K1 95.01(10) . .
C6 N3 K1 115.33(11) . .
C4 N3 K1 113.47(11) . .
C8 N4 C9 109.09(16) . .
C8 N4 C7 111.20(16) . .
C9 N4 C7 109.67(16) . .
C8 N4 K1 95.75(12) . .
C9 N4 K1 117.46(12) . .
C7 N4 K1 112.85(11) . .
N2 C1 H1A 109.5 . .
N2 C1 H1B 109.5 . .
N2 C1 H1C 109.5 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
N2 C3 C4 114.76(19) . .
N2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
N2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
N3 C4 C3A 123.3(5) . .
N3 C4 C3 114.22(18) . .
C3A C4 C3 46.2(5) . .
N3 C4 H4A 108.7 . .
C3A C4 H4A 62.9 . .
C3 C4 H4A 108.7 . .
N3 C4 H4B 108.7 . .
C3A C4 H4B 127.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 114.42(16) . .
N3 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
N3 C6 H6B 108.7 . .
C7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N4 C7 C6 114.55(16) . .
N4 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
N4 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
N4 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 H9A 109.5 . .
N4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C21 C20 K1 77.25(12) . 2_656
C21 C20 K1 81.13(11) . .
K1 C20 K1 73.52(5) 2_656 .
C21 C20 H20A 122.6(13) . .
K1 C20 H20A 61.5(13) 2_656 .
K1 C20 H20A 51.1(13) . .
C21 C20 H20B 118.6(13) . .
K1 C20 H20B 136.0(13) 2_656 .
K1 C20 H20B 144.9(13) . .
H20A C20 H20B 118.8(19) . .
C20 C21 N5 119.41(17) . .
C20 C21 C22 123.21(18) . .
N5 C21 C22 117.37(17) . .
C20 C21 K1 78.48(13) . 2_656
N5 C21 K1 59.49(9) . 2_656
C22 C21 K1 132.98(12) . 2_656
C20 C21 K1 75.36(11) . .
N5 C21 K1 52.82(8) . .
C22 C21 K1 147.62(12) . .
K1 C21 K1 72.78(4) 2_656 .
C23 C22 C21 121.75(18) . .
C23 C22 H22A 119.1 . .
C21 C22 H22A 119.1 . .
C22 C23 C24 120.03(18) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C25 C24 C23 116.36(19) . .
C25 C24 H24A 121.8 . .
C23 C24 H24A 121.8 . .
N5 C25 C24 126.43(18) . .
N5 C25 H25A 116.8 . .
C24 C25 H25A 116.8 . .
C4 C3A N2 113.3(7) . .
C4 C3A H3A1 108.9 . .
N2 C3A H3A1 108.9 . .
C4 C3A H3A2 108.9 . .
N2 C3A H3A2 108.9 . .
H3A1 C3A H3A2 107.7 . .
N2 C1A H1A1 109.5 . .
N2 C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
N2 C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
N2 C2A H2A1 109.5 . .
N2 C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
N2 C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N5 2.7857(15) .
K1 N5 2.8151(16) 2_656
K1 N3 2.8575(14) .
K1 N4 2.8994(16) .
K1 N2 2.9149(17) .
K1 C21 3.2540(19) 2_656
K1 C20 3.269(2) 2_656
K1 C20 3.327(2) .
K1 C21 3.3974(18) .
K1 K1 3.9479(8) 2_656
K1 H20A 2.82(2) .
N5 C25 1.339(2) .
N5 C21 1.395(2) .
N5 K1 2.8151(16) 2_656
N2 C2 1.429(4) .
N2 C1A 1.439(10) .
N2 C3 1.468(3) .
N2 C1 1.475(3) .
N2 C3A 1.500(8) .
N2 C2A 1.501(9) .
N3 C5 1.455(2) .
N3 C6 1.457(2) .
N3 C4 1.460(3) .
N4 C8 1.457(3) .
N4 C9 1.459(3) .
N4 C7 1.461(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.474(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C3A 1.466(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.506(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C20 C21 1.371(3) .
C20 K1 3.269(2) 2_656
C20 H20A 0.97(2) .
C20 H20B 0.92(2) .
C21 C22 1.442(3) .
C21 K1 3.2540(19) 2_656
C22 C23 1.349(3) .
C22 H22A 0.9500 .
C23 C24 1.406(3) .
C23 H23A 0.9500 .
C24 C25 1.369(3) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
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_4
N5 K1 N5 C25 125.23(16) 2_656 .
N3 K1 N5 C25 -13.7(3) . .
N4 K1 N5 C25 -139.41(14) . .
N2 K1 N5 C25 -7.99(15) . .
C21 K1 N5 C25 100.57(15) 2_656 .
C20 K1 N5 C25 80.27(15) 2_656 .
C20 K1 N5 C25 -157.56(18) . .
C21 K1 N5 C25 -139.5(2) . .
K1 K1 N5 C25 125.23(16) 2_656 .
N5 K1 N5 C21 -95.30(11) 2_656 .
N3 K1 N5 C21 125.73(18) . .
N4 K1 N5 C21 0.05(13) . .
N2 K1 N5 C21 131.47(11) . .
C21 K1 N5 C21 -119.96(10) 2_656 .
C20 K1 N5 C21 -140.26(12) 2_656 .
C20 K1 N5 C21 -18.10(11) . .
K1 K1 N5 C21 -95.30(11) 2_656 .
N5 K1 N5 K1 0.0 2_656 2_656
N3 K1 N5 K1 -138.96(17) . 2_656
N4 K1 N5 K1 95.36(6) . 2_656
N2 K1 N5 K1 -133.22(5) . 2_656
C21 K1 N5 K1 -24.66(5) 2_656 2_656
C20 K1 N5 K1 -44.96(5) 2_656 2_656
C20 K1 N5 K1 77.21(7) . 2_656
C21 K1 N5 K1 95.30(11) . 2_656
N5 K1 N2 C2 -80.81(19) . .
N5 K1 N2 C2 177.84(18) 2_656 .
N3 K1 N2 C2 97.54(19) . .
N4 K1 N2 C2 58.79(19) . .
C21 K1 N2 C2 179.01(18) 2_656 .
C20 K1 N2 C2 -163.36(19) 2_656 .
C20 K1 N2 C2 -48.6(2) . .
C21 K1 N2 C2 -61.3(2) . .
K1 K1 N2 C2 -122.35(18) 2_656 .
N5 K1 N2 C1A 69.4(9) . .
N5 K1 N2 C1A -31.9(9) 2_656 .
N3 K1 N2 C1A -112.2(9) . .
N4 K1 N2 C1A -151.0(9) . .
C21 K1 N2 C1A -30.8(9) 2_656 .
C20 K1 N2 C1A -13.1(9) 2_656 .
C20 K1 N2 C1A 101.6(9) . .
C21 K1 N2 C1A 88.9(9) . .
K1 K1 N2 C1A 27.9(9) 2_656 .
N5 K1 N2 C3 153.20(14) . .
N5 K1 N2 C3 51.85(16) 2_656 .
N3 K1 N2 C3 -28.46(14) . .
N4 K1 N2 C3 -67.20(15) . .
C21 K1 N2 C3 53.02(15) 2_656 .
C20 K1 N2 C3 70.65(15) 2_656 .
C20 K1 N2 C3 -174.62(13) . .
C21 K1 N2 C3 172.72(13) . .
K1 K1 N2 C3 111.66(14) 2_656 .
N5 K1 N2 C1 40.99(17) . .
N5 K1 N2 C1 -60.36(18) 2_656 .
N3 K1 N2 C1 -140.66(18) . .
N4 K1 N2 C1 -179.41(16) . .
C21 K1 N2 C1 -59.19(17) 2_656 .
C20 K1 N2 C1 -41.56(17) 2_656 .
C20 K1 N2 C1 73.17(19) . .
C21 K1 N2 C1 60.51(18) . .
K1 K1 N2 C1 -0.55(18) 2_656 .
N5 K1 N2 C3A -159.4(6) . .
N5 K1 N2 C3A 99.3(6) 2_656 .
N3 K1 N2 C3A 18.9(6) . .
N4 K1 N2 C3A -19.8(6) . .
C21 K1 N2 C3A 100.4(6) 2_656 .
C20 K1 N2 C3A 118.1(6) 2_656 .
C20 K1 N2 C3A -127.2(6) . .
C21 K1 N2 C3A -139.9(6) . .
K1 K1 N2 C3A 159.1(6) 2_656 .
N5 K1 N2 C2A -49.9(11) . .
N5 K1 N2 C2A -151.3(11) 2_656 .
N3 K1 N2 C2A 128.4(11) . .
N4 K1 N2 C2A 89.7(11) . .
C21 K1 N2 C2A -150.1(11) 2_656 .
C20 K1 N2 C2A -132.5(11) 2_656 .
C20 K1 N2 C2A -17.7(11) . .
C21 K1 N2 C2A -30.4(11) . .
K1 K1 N2 C2A -91.5(11) 2_656 .
N5 K1 N3 C5 122.71(19) . .
N5 K1 N3 C5 -15.34(11) 2_656 .
N4 K1 N3 C5 -104.19(12) . .
N2 K1 N3 C5 116.42(12) . .
C21 K1 N3 C5 7.69(11) 2_656 .
C20 K1 N3 C5 30.72(12) 2_656 .
C20 K1 N3 C5 -105.86(13) . .
C21 K1 N3 C5 -149.36(15) . .
K1 K1 N3 C5 -3.16(14) 2_656 .
N5 K1 N3 C6 -121.8(2) . .
N5 K1 N3 C6 100.17(13) 2_656 .
N4 K1 N3 C6 11.32(13) . .
N2 K1 N3 C6 -128.07(14) . .
C21 K1 N3 C6 123.20(13) 2_656 .
C20 K1 N3 C6 146.23(13) 2_656 .
C20 K1 N3 C6 9.66(18) . .
C21 K1 N3 C6 -33.8(2) . .
K1 K1 N3 C6 112.35(13) 2_656 .
N5 K1 N3 C4 7.7(3) . .
N5 K1 N3 C4 -130.31(14) 2_656 .
N4 K1 N3 C4 140.84(15) . .
N2 K1 N3 C4 1.44(14) . .
C21 K1 N3 C4 -107.28(15) 2_656 .
C20 K1 N3 C4 -84.25(15) 2_656 .
C20 K1 N3 C4 139.17(15) . .
C21 K1 N3 C4 95.7(2) . .
K1 K1 N3 C4 -118.13(14) 2_656 .
N5 K1 N4 C8 65.76(12) . .
N5 K1 N4 C8 159.30(11) 2_656 .
N3 K1 N4 C8 -100.52(12) . .
N2 K1 N4 C8 -61.34(12) . .
C21 K1 N4 C8 179.93(11) 2_656 .
C20 K1 N4 C8 -174.48(11) 2_656 .
C20 K1 N4 C8 78.54(12) . .
C21 K1 N4 C8 65.78(11) . .
K1 K1 N4 C8 119.68(11) 2_656 .
N5 K1 N4 C9 -49.25(16) . .
N5 K1 N4 C9 44.29(14) 2_656 .
N3 K1 N4 C9 144.46(16) . .
N2 K1 N4 C9 -176.35(14) . .
C21 K1 N4 C9 64.92(15) 2_656 .
C20 K1 N4 C9 70.51(16) 2_656 .
C20 K1 N4 C9 -36.47(14) . .
C21 K1 N4 C9 -49.23(15) . .
K1 K1 N4 C9 4.67(15) 2_656 .
N5 K1 N4 C7 -178.34(13) . .
N5 K1 N4 C7 -84.80(14) 2_656 .
N3 K1 N4 C7 15.37(13) . .
N2 K1 N4 C7 54.56(14) . .
C21 K1 N4 C7 -64.17(14) 2_656 .
C20 K1 N4 C7 -58.58(16) 2_656 .
C20 K1 N4 C7 -165.56(14) . .
C21 K1 N4 C7 -178.32(13) . .
K1 K1 N4 C7 -124.42(13) 2_656 .
C2 N2 C3 C4 -71.0(3) . .
C1A N2 C3 C4 159.7(11) . .
C1 N2 C3 C4 168.6(2) . .
C3A N2 C3 C4 -49.3(6) . .
C2A N2 C3 C4 -90.0(15) . .
K1 N2 C3 C4 59.0(2) . .
C5 N3 C4 C3A -130.1(6) . .
C6 N3 C4 C3A 107.0(6) . .
K1 N3 C4 C3A -24.8(7) . .
C5 N3 C4 C3 -77.9(2) . .
C6 N3 C4 C3 159.17(19) . .
K1 N3 C4 C3 27.5(2) . .
N2 C3 C4 N3 -63.4(3) . .
N2 C3 C4 C3A 50.3(6) . .
C5 N3 C6 C7 68.8(2) . .
C4 N3 C6 C7 -168.19(17) . .
K1 N3 C6 C7 -37.4(2) . .
C8 N4 C7 C6 64.8(2) . .
C9 N4 C7 C6 -174.44(18) . .
K1 N4 C7 C6 -41.4(2) . .
N3 C6 C7 N4 54.6(2) . .
N5 K1 C20 C21 18.11(10) . .
N5 K1 C20 C21 117.50(12) 2_656 .
N3 K1 C20 C21 -145.98(11) . .
N4 K1 C20 C21 -147.46(13) . .
N2 K1 C20 C21 -29.47(16) . .
C21 K1 C20 C21 104.03(12) 2_656 .
C20 K1 C20 C21 79.24(12) 2_656 .
K1 K1 C20 C21 79.24(12) 2_656 .
N5 K1 C20 K1 -61.13(6) . 2_656
N5 K1 C20 K1 38.26(4) 2_656 2_656
N3 K1 C20 K1 134.78(8) . 2_656
N4 K1 C20 K1 133.30(5) . 2_656
N2 K1 C20 K1 -108.71(7) . 2_656
C21 K1 C20 K1 24.79(5) 2_656 2_656
C20 K1 C20 K1 0.0 2_656 2_656
C21 K1 C20 K1 -79.24(12) . 2_656
K1 C20 C21 N5 44.78(15) 2_656 .
K1 C20 C21 N5 -30.21(15) . .
K1 C20 C21 C22 -134.28(17) 2_656 .
K1 C20 C21 C22 150.73(17) . .
K1 C20 C21 K1 -74.99(4) . 2_656
K1 C20 C21 K1 74.99(4) 2_656 .
C25 N5 C21 C20 -179.48(17) . .
K1 N5 C21 C20 37.66(19) . .
K1 N5 C21 C20 -53.24(17) 2_656 .
C25 N5 C21 C22 -0.4(2) . .
K1 N5 C21 C22 -143.22(13) . .
K1 N5 C21 C22 125.87(14) 2_656 .
C25 N5 C21 K1 -126.24(16) . 2_656
K1 N5 C21 K1 90.90(6) . 2_656
C25 N5 C21 K1 142.86(18) . .
K1 N5 C21 K1 -90.90(6) 2_656 .
N5 K1 C21 C20 -146.63(19) . .
N5 K1 C21 C20 -61.35(13) 2_656 .
N3 K1 C21 C20 73.68(19) . .
N4 K1 C21 C20 33.42(13) . .
N2 K1 C21 C20 158.34(12) . .
C21 K1 C21 C20 -82.23(12) 2_656 .
C20 K1 C21 C20 -106.40(11) 2_656 .
K1 K1 C21 C20 -82.23(12) 2_656 .
N5 K1 C21 N5 85.28(11) 2_656 .
N3 K1 C21 N5 -139.70(14) . .
N4 K1 C21 N5 -179.96(11) . .
N2 K1 C21 N5 -55.04(12) . .
C21 K1 C21 N5 64.40(10) 2_656 .
C20 K1 C21 N5 40.22(12) 2_656 .
C20 K1 C21 N5 146.63(19) . .
K1 K1 C21 N5 64.40(10) 2_656 .
N5 K1 C21 C22 83.2(3) . .
N5 K1 C21 C22 168.5(2) 2_656 .
N3 K1 C21 C22 -56.5(3) . .
N4 K1 C21 C22 -96.8(2) . .
N2 K1 C21 C22 28.1(3) . .
C21 K1 C21 C22 147.6(3) 2_656 .
C20 K1 C21 C22 123.4(2) 2_656 .
C20 K1 C21 C22 -130.2(3) . .
K1 K1 C21 C22 147.6(3) 2_656 .
N5 K1 C21 K1 -64.40(10) . 2_656
N5 K1 C21 K1 20.88(4) 2_656 2_656
N3 K1 C21 K1 155.91(13) . 2_656
N4 K1 C21 K1 115.65(4) . 2_656
N2 K1 C21 K1 -119.44(5) . 2_656
C21 K1 C21 K1 0.0 2_656 2_656
C20 K1 C21 K1 -24.17(5) 2_656 2_656
C20 K1 C21 K1 82.23(12) . 2_656
C20 C21 C22 C23 179.78(19) . .
N5 C21 C22 C23 0.7(3) . .
K1 C21 C22 C23 73.3(2) 2_656 .
K1 C21 C22 C23 -62.3(3) . .
C21 C22 C23 C24 -0.6(3) . .
C22 C23 C24 C25 0.1(3) . .
C21 N5 C25 C24 -0.1(3) . .
K1 N5 C25 C24 134.24(17) . .
K1 N5 C25 C24 -114.06(19) 2_656 .
C23 C24 C25 N5 0.2(3) . .
N3 C4 C3A N2 44.7(12) . .
C3 C4 C3A N2 -48.2(6) . .
C2 N2 C3A C4 -152.4(10) . .
C1A N2 C3A C4 82.9(15) . .
C3 N2 C3A C4 49.0(6) . .
C1 N2 C3A C4 111.1(8) . .
C2A N2 C3A C4 -158.2(13) . .
K1 N2 C3A C4 -38.3(10) . .
