#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/21/4022148.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_4022148
loop_
_publ_author_name
'Sergiy V. Rosokha'
'Jay K. Kochi'
_publ_section_title
;
 The Question of Aromaticity in Open-Shell Cations and Anions as
 Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9357
_journal_page_last               9365
_journal_paper_doi               10.1021/jo061695a
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C18 H36 K N2 O6, C14 H16, C4 H8 O'
_chemical_formula_sum            'C36 H60 K N2 O7'
_chemical_formula_weight         671.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                104.157(2)
_cell_angle_beta                 92.621(2)
_cell_angle_gamma                116.839(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5437(16)
_cell_length_b                   12.6746(17)
_cell_length_c                   14.955(2)
_cell_measurement_reflns_used    7367
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.25
_cell_volume                     1862.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT & SADABS (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'SHELXL, XCIF (Bruker, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'omega-scan, full sphere'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28029
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         10708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0494
_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)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                7258
_reflns_number_total             10708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061695asi20060815_023041.cif
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4022148
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 0.69300(3) 0.89505(3) 0.39156(2) 0.02586(8) Uani 1 1 d .
O6 O 0.92190(10) 1.12245(9) 0.40901(7) 0.0297(2) Uani 1 1 d .
N1 N 0.64014(11) 0.80212(10) 0.56368(8) 0.0270(3) Uani 1 1 d .
O5 O 0.84503(9) 1.05012(9) 0.56999(7) 0.0285(2) Uani 1 1 d .
O1 O 0.69651(10) 0.67459(9) 0.39081(7) 0.0294(2) Uani 1 1 d .
O3 O 0.44036(10) 0.79268(10) 0.43346(7) 0.0313(2) Uani 1 1 d .
O4 O 0.49625(10) 0.92287(9) 0.29570(7) 0.0321(2) Uani 1 1 d .
N2 N 0.74462(12) 0.98811(11) 0.22359(8) 0.0306(3) Uani 1 1 d .
O2 O 0.70653(11) 0.74866(10) 0.22836(7) 0.0349(2) Uani 1 1 d .
C4 C 1.06858(14) 1.51546(12) 0.50923(10) 0.0266(3) Uani 1 1 d .
C15 C 0.69198(16) 0.71453(14) 0.55576(11) 0.0326(3) Uani 1 1 d .
H15A H 0.6646 0.6722 0.6046 0.039 Uiso 1 1 calc R
H15B H 0.7896 0.7614 0.5682 0.039 Uiso 1 1 calc R
C30 C 0.96103(15) 1.20945(13) 0.50030(10) 0.0309(3) Uani 1 1 d .
H30A H 0.8952 1.2387 0.5120 0.037 Uiso 1 1 calc R
H30B H 1.0473 1.2820 0.5046 0.037 Uiso 1 1 calc R
C1 C 0.92534(15) 1.51328(13) 0.65990(11) 0.0312(3) Uani 1 1 d .
C18 C 0.71472(16) 0.63989(14) 0.22898(11) 0.0336(3) Uani 1 1 d .
H18A H 0.8081 0.6606 0.2453 0.040 Uiso 1 1 calc R
H18B H 0.6775 0.5783 0.1661 0.040 Uiso 1 1 calc R
C3 C 1.12667(15) 1.54396(13) 0.60307(11) 0.0308(3) Uani 1 1 d .
H3 H 1.2171 1.5651 0.6162 0.037 Uiso 1 1 calc R
C2 C 1.05721(16) 1.54256(13) 0.67788(11) 0.0321(3) Uani 1 1 d .
C17 C 0.63897(16) 0.58749(13) 0.29950(10) 0.0342(3) Uani 1 1 d .
H17A H 0.5460 0.5684 0.2836 0.041 Uiso 1 1 calc R
H17B H 0.6400 0.5095 0.2986 0.041 Uiso 1 1 calc R
C22 C 0.42800(15) 0.80218(14) 0.52912(10) 0.0312(3) Uani 1 1 d .
H22A H 0.3336 0.7604 0.5343 0.037 Uiso 1 1 calc R
H22B H 0.4674 0.8904 0.5665 0.037 Uiso 1 1 calc R
C27 C 0.71034(15) 0.90793(14) 0.64838(10) 0.0304(3) Uani 1 1 d .
H27A H 0.7138 0.8762 0.7022 0.037 Uiso 1 1 calc R
H27B H 0.6591 0.9533 0.6608 0.037 Uiso 1 1 calc R
C5 C 0.86483(14) 1.48516(13) 0.56736(10) 0.0297(3) Uani 1 1 d .
H5 H 0.7748 1.4656 0.5559 0.036 Uiso 1 1 calc R
C29 C 0.97135(14) 1.14877(14) 0.57160(11) 0.0328(3) Uani 1 1 d .
H29A H 1.0341 1.1162 0.5580 0.039 Uiso 1 1 calc R
H29B H 1.0051 1.2102 0.6347 0.039 Uiso 1 1 calc R
C28 C 0.84872(15) 0.99740(14) 0.64311(10) 0.0319(3) Uani 1 1 d .
H28A H 0.8909 1.0637 0.7036 0.038 Uiso 1 1 calc R
H28B H 0.9016 0.9536 0.6307 0.038 Uiso 1 1 calc R
C21 C 0.49800(15) 0.74212(14) 0.56553(11) 0.0330(3) Uani 1 1 d .
H21A H 0.4853 0.7441 0.6308 0.040 Uiso 1 1 calc R
H21B H 0.4575 0.6542 0.5274 0.040 Uiso 1 1 calc R
C23 C 0.34751(15) 0.81602(15) 0.38787(12) 0.0345(3) Uani 1 1 d .
H23A H 0.3555 0.8964 0.4240 0.041 Uiso 1 1 calc R
H23B H 0.2568 0.7504 0.3848 0.041 Uiso 1 1 calc R
C31 C 0.92370(17) 1.18109(14) 0.33868(11) 0.0376(4) Uani 1 1 d .
H31A H 1.0138 1.2491 0.3441 0.045 Uiso 1 1 calc R
H31B H 0.8630 1.2169 0.3473 0.045 Uiso 1 1 calc R
C16 C 0.64645(17) 0.61797(14) 0.46126(11) 0.0357(4) Uani 1 1 d .
H16A H 0.6776 0.5572 0.4628 0.043 Uiso 1 1 calc R
H16B H 0.5488 0.5731 0.4466 0.043 Uiso 1 1 calc R
C19 C 0.77384(17) 0.80218(15) 0.16053(11) 0.0375(4) Uani 1 1 d .
H19A H 0.7570 0.7362 0.1021 0.045 Uiso 1 1 calc R
H19B H 0.8701 0.8491 0.1846 0.045 Uiso 1 1 calc R
C32 C 0.88164(16) 1.08777(14) 0.24339(11) 0.0362(4) Uani 1 1 d .
H32A H 0.8935 1.1317 0.1953 0.043 Uiso 1 1 calc R
H32B H 0.9408 1.0502 0.2372 0.043 Uiso 1 1 calc R
C20 C 0.72517(17) 0.88724(15) 0.14080(10) 0.0366(4) Uani 1 1 d .
H20A H 0.7714 0.9237 0.0931 0.044 Uiso 1 1 calc R
H20B H 0.6298 0.8379 0.1137 0.044 Uiso 1 1 calc R
C26 C 0.65208(16) 1.03447(15) 0.20896(12) 0.0379(4) Uani 1 1 d .
H26A H 0.6591 1.0550 0.1490 0.046 Uiso 1 1 calc R
H26B H 0.6780 1.1119 0.2598 0.046 Uiso 1 1 calc R
C24 C 0.37206(15) 0.81874(15) 0.29116(12) 0.0361(4) Uani 1 1 d .
H24A H 0.3723 0.7414 0.2569 0.043 Uiso 1 1 calc R
H24B H 0.3007 0.8243 0.2568 0.043 Uiso 1 1 calc R
C25 C 0.51055(17) 0.94426(17) 0.20666(12) 0.0408(4) Uani 1 1 d .
H25A H 0.4525 0.9782 0.1913 0.049 Uiso 1 1 calc R
H25B H 0.4841 0.8652 0.1576 0.049 Uiso 1 1 calc R
C6 C 0.84730(18) 1.51777(16) 0.73735(12) 0.0438(4) Uani 1 1 d .
H6A H 0.8571 1.4706 0.7774 0.066 Uiso 1 1 calc R
H6B H 0.7539 1.4816 0.7102 0.066 Uiso 1 1 calc R
H6C H 0.8801 1.6040 0.7749 0.066 Uiso 1 1 calc R
C7 C 1.12919(19) 1.57844(18) 0.77611(12) 0.0459(4) Uani 1 1 d .
H7A H 1.1431 1.6606 0.8113 0.069 Uiso 1 1 calc R
H7B H 1.2147 1.5803 0.7735 0.069 Uiso 1 1 calc R
H7C H 1.0765 1.5177 0.8074 0.069 Uiso 1 1 calc R
C11 C 0.54904(15) 0.48945(14) -0.02271(10) 0.0321(3) Uani 1 1 d .
C12 C 0.38774(16) 0.43888(15) 0.08126(11) 0.0375(4) Uani 1 1 d .
H12 H 0.3232 0.4528 0.1116 0.045 Uiso 1 1 calc R
C10 C 0.57619(16) 0.39702(14) -0.00517(11) 0.0371(4) Uani 1 1 d .
H10 H 0.6410 0.3822 -0.0343 0.044 Uiso 1 1 calc R
C8 C 0.41629(17) 0.34755(15) 0.09656(11) 0.0407(4) Uani 1 1 d .
C9 C 0.51105(17) 0.32655(14) 0.05357(11) 0.0388(4) Uani 1 1 d .
C14 C 0.5424(2) 0.22698(17) 0.06617(14) 0.0529(5) Uani 1 1 d .
H14A H 0.5634 0.2383 0.1332 0.079 Uiso 1 1 calc R
H14B H 0.6183 0.2326 0.0368 0.079 Uiso 1 1 calc R
H14C H 0.4659 0.1454 0.0367 0.079 Uiso 1 1 calc R
C13 C 0.3426(2) 0.27379(18) 0.16007(14) 0.0584(5) Uani 1 1 d .
H13A H 0.2807 0.3021 0.1841 0.088 Uiso 1 1 calc R
H13B H 0.4056 0.2858 0.2126 0.088 Uiso 1 1 calc R
H13C H 0.2936 0.1857 0.1246 0.088 Uiso 1 1 calc R
O7 O 1.1402(2) 0.82963(18) 0.13304(13) 0.1050(7) Uani 1 1 d .
C35 C 1.0071(3) 0.7753(2) -0.00841(16) 0.0759(7) Uani 1 1 d .
H35A H 1.0241 0.7665 -0.0734 0.091 Uiso 1 1 calc R
H35B H 0.9327 0.7940 -0.0030 0.091 Uiso 1 1 calc R
C34 C 0.9778(3) 0.6606(2) 0.01783(16) 0.0715(6) Uani 1 1 d .
H34A H 0.8881 0.6232 0.0331 0.086 Uiso 1 1 calc R
H34B H 0.9843 0.5988 -0.0339 0.086 Uiso 1 1 calc R
C36 C 1.1263(3) 0.8730(3) 0.0595(2) 0.1041(10) Uani 1 1 d .
H36A H 1.2049 0.8938 0.0291 0.125 Uiso 1 1 calc R
H36B H 1.1175 0.9487 0.0826 0.125 Uiso 1 1 calc R
C33 C 1.0771(3) 0.7017(3) 0.0993(2) 0.1017(10) Uani 1 1 d .
H33A H 1.0351 0.6658 0.1485 0.122 Uiso 1 1 calc R
H33B H 1.1422 0.6730 0.0822 0.122 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'
O O 0.0106 0.0060 '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 O3 111.16(3) . .
O2 K1 O1 60.58(3) . .
O3 K1 O1 88.04(3) . .
O2 K1 O5 140.86(3) . .
O3 K1 O5 101.25(3) . .
O1 K1 O5 100.53(3) . .
O2 K1 O4 90.89(3) . .
O3 K1 O4 61.40(3) . .
O1 K1 O4 128.12(3) . .
O5 K1 O4 124.59(3) . .
O2 K1 O6 100.60(3) . .
O3 K1 O6 143.48(3) . .
O1 K1 O6 124.20(3) . .
O5 K1 O6 59.84(3) . .
O4 K1 O6 101.76(3) . .
O2 K1 N2 60.09(3) . .
O3 K1 N2 120.78(3) . .
O1 K1 N2 120.03(3) . .
O5 K1 N2 120.02(3) . .
O4 K1 N2 60.47(3) . .
O6 K1 N2 61.00(3) . .
O2 K1 N1 120.40(3) . .
O3 K1 N1 59.09(3) . .
O1 K1 N1 60.46(3) . .
O5 K1 N1 59.68(3) . .
O4 K1 N1 119.30(3) . .
O6 K1 N1 118.78(3) . .
N2 K1 N1 179.51(3) . .
O2 K1 C24 88.91(4) . .
O3 K1 C24 42.35(3) . .
O1 K1 C24 108.30(3) . .
O5 K1 C24 130.23(4) . .
O4 K1 C24 22.72(3) . .
O6 K1 C24 124.33(3) . .
N2 K1 C24 78.51(4) . .
N1 K1 C24 101.38(4) . .
C31 O6 C30 110.51(11) . .
C31 O6 K1 116.92(8) . .
C30 O6 K1 113.58(8) . .
C15 N1 C27 110.64(12) . .
C15 N1 C21 111.30(12) . .
C27 N1 C21 109.57(12) . .
C15 N1 K1 106.07(8) . .
C27 N1 K1 108.81(8) . .
C21 N1 K1 110.39(8) . .
C28 O5 C29 111.28(11) . .
C28 O5 K1 119.71(8) . .
C29 O5 K1 116.46(8) . .
C16 O1 C17 110.97(11) . .
C16 O1 K1 119.63(8) . .
C17 O1 K1 109.21(8) . .
C23 O3 C22 111.05(11) . .
C23 O3 K1 116.37(8) . .
C22 O3 K1 118.02(8) . .
C25 O4 C24 111.39(12) . .
C25 O4 K1 119.14(9) . .
C24 O4 K1 107.33(8) . .
C26 N2 C32 110.92(12) . .
C26 N2 C20 110.43(12) . .
C32 N2 C20 109.72(12) . .
C26 N2 K1 107.55(9) . .
C32 N2 K1 108.12(8) . .
C20 N2 K1 110.05(8) . .
C19 O2 C18 111.86(11) . .
C19 O2 K1 120.53(8) . .
C18 O2 K1 119.41(8) . .
C5 C4 C3 124.52(14) 2_786 .
C5 C4 C4 117.89(16) 2_786 2_786
C3 C4 C4 117.59(17) . 2_786
N1 C15 C16 113.90(13) . .
N1 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N1 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
O6 C30 C29 109.18(12) . .
O6 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
O6 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
C2 C1 C5 119.16(14) . .
C2 C1 C6 121.90(14) . .
C5 C1 C6 118.84(14) . .
O2 C18 C17 108.65(12) . .
O2 C18 H18A 110.0 . .
C17 C18 H18A 110.0 . .
O2 C18 H18B 110.0 . .
C17 C18 H18B 110.0 . .
H18A C18 H18B 108.3 . .
C2 C3 C4 123.18(14) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C1 C2 C3 119.06(14) . .
C1 C2 C7 121.69(15) . .
C3 C2 C7 119.19(15) . .
O1 C17 C18 109.78(12) . .
O1 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
O1 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
O3 C22 C21 108.56(12) . .
O3 C22 H22A 110.0 . .
C21 C22 H22A 110.0 . .
O3 C22 H22B 110.0 . .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
N1 C27 C28 114.57(12) . .
N1 C27 H27A 108.6 . .
C28 C27 H27A 108.6 . .
N1 C27 H27B 108.6 . .
C28 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
C1 C5 C4 123.11(14) . 2_786
C1 C5 H5 118.4 . .
C4 C5 H5 118.4 2_786 .
O5 C29 C30 109.75(12) . .
O5 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O5 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
O5 C28 C27 109.43(12) . .
O5 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
O5 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
N1 C21 C22 113.33(12) . .
N1 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N1 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
O3 C23 C24 109.84(13) . .
O3 C23 H23A 109.7 . .
C24 C23 H23A 109.7 . .
O3 C23 H23B 109.7 . .
C24 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O6 C31 C32 109.55(12) . .
O6 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
O6 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
O1 C16 C15 110.28(12) . .
O1 C16 H16A 109.6 . .
C15 C16 H16A 109.6 . .
O1 C16 H16B 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
O2 C19 C20 108.81(13) . .
O2 C19 H19A 109.9 . .
C20 C19 H19A 109.9 . .
O2 C19 H19B 109.9 . .
C20 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
N2 C32 C31 114.84(13) . .
N2 C32 H32A 108.6 . .
C31 C32 H32A 108.6 . .
N2 C32 H32B 108.6 . .
C31 C32 H32B 108.6 . .
H32A C32 H32B 107.5 . .
N2 C20 C19 114.16(13) . .
N2 C20 H20A 108.7 . .
C19 C20 H20A 108.7 . .
N2 C20 H20B 108.7 . .
C19 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
N2 C26 C25 113.79(13) . .
N2 C26 H26A 108.8 . .
C25 C26 H26A 108.8 . .
N2 C26 H26B 108.8 . .
C25 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
O4 C24 C23 109.82(12) . .
O4 C24 K1 49.94(6) . .
C23 C24 K1 82.20(8) . .
O4 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
K1 C24 H24A 81.8 . .
O4 C24 H24B 109.7 . .
C23 C24 H24B 109.7 . .
K1 C24 H24B 159.6 . .
H24A C24 H24B 108.2 . .
O4 C25 C26 109.56(13) . .
O4 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
O4 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C12 C11 C10 123.94(15) 2_665 .
C12 C11 C11 118.48(18) 2_665 2_665
C10 C11 C11 117.58(18) . 2_665
C8 C12 C11 122.48(16) . 2_665
C8 C12 H12 118.8 . .
C11 C12 H12 118.8 2_665 .
C9 C10 C11 122.65(16) . .
C9 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C9 C8 C12 119.69(15) . .
C9 C8 C13 121.32(17) . .
C12 C8 C13 118.99(17) . .
C8 C9 C10 119.12(15) . .
C8 C9 C14 121.43(16) . .
C10 C9 C14 119.42(17) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C36 O7 C33 107.3(2) . .
C36 C35 C34 104.2(2) . .
C36 C35 H35A 110.9 . .
C34 C35 H35A 110.9 . .
C36 C35 H35B 110.9 . .
C34 C35 H35B 110.9 . .
H35A C35 H35B 108.9 . .
C33 C34 C35 104.7(2) . .
C33 C34 H34A 110.8 . .
C35 C34 H34A 110.8 . .
C33 C34 H34B 110.8 . .
C35 C34 H34B 110.8 . .
H34A C34 H34B 108.9 . .
O7 C36 C35 108.2(2) . .
O7 C36 H36A 110.1 . .
C35 C36 H36A 110.1 . .
O7 C36 H36B 110.1 . .
C35 C36 H36B 110.1 . .
H36A C36 H36B 108.4 . .
O7 C33 C34 109.5(2) . .
O7 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O7 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2 2.7396(11) .
K1 O3 2.7802(11) .
K1 O1 2.8101(11) .
K1 O5 2.8204(10) .
K1 O4 2.8304(11) .
K1 O6 2.8372(11) .
K1 N2 3.0013(13) .
K1 N1 3.0599(12) .
K1 C24 3.5300(16) .
O6 C31 1.4246(18) .
O6 C30 1.4288(17) .
N1 C15 1.4651(19) .
N1 C27 1.4675(18) .
N1 C21 1.4694(19) .
O5 C28 1.4224(17) .
O5 C29 1.4233(17) .
O1 C16 1.4178(18) .
O1 C17 1.4290(17) .
O3 C23 1.4210(18) .
O3 C22 1.4253(18) .
O4 C25 1.4248(19) .
O4 C24 1.4284(18) .
N2 C26 1.464(2) .
N2 C32 1.4681(19) .
N2 C20 1.4695(19) .
O2 C19 1.4233(19) .
O2 C18 1.4260(17) .
C4 C5 1.409(2) 2_786
C4 C3 1.413(2) .
C4 C4 1.443(3) 2_786
C15 C16 1.509(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C30 C29 1.488(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C1 C2 1.390(2) .
C1 C5 1.406(2) .
C1 C6 1.505(2) .
C18 C17 1.490(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C3 C2 1.405(2) .
C3 H3 0.9500 .
C2 C7 1.509(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C22 C21 1.499(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C27 C28 1.505(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C5 C4 1.409(2) 2_786
C5 H5 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C23 C24 1.492(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C31 C32 1.503(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C19 C20 1.501(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C26 C25 1.505(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C11 C12 1.405(2) 2_665
C11 C10 1.419(2) .
C11 C11 1.439(3) 2_665
C12 C8 1.403(2) .
C12 C11 1.405(2) 2_665
C12 H12 0.9500 .
C10 C9 1.404(2) .
C10 H10 0.9500 .
C8 C9 1.387(3) .
C8 C13 1.513(2) .
C9 C14 1.511(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O7 C36 1.377(3) .
O7 C33 1.384(3) .
C35 C36 1.475(4) .
C35 C34 1.493(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C34 C33 1.447(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
