#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:37:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178399 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/21/4022153.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_4022153
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         'C20 H40 K O8, C26 H36, 3(C4 H8 O)'
_chemical_formula_sum            'C58 H100 K O11'
_chemical_formula_weight         1012.48
_chemical_name_systematic
; 
 18-Crown-6-bis(tetrahydrofurano)potassium
 1,2,3,4,7,8,9,10-octahydro-1,1,4,4,7,7,10,10-octamethyltetracene
 tetrahydrofuran solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.841(6)
_cell_length_b                   12.651(3)
_cell_length_c                   21.765(9)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.88
_cell_measurement_theta_min      5.00
_cell_volume                     5935(3)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44999
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.970317
_exptl_absorpt_correction_T_min  0.746421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                3394
_reflns_number_total             9148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061695asi20060815_023208.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4022153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.0000 0.0000 0.0406(2) Uani 1 2 d S . .
O21 O 0.12625(8) -0.03022(14) 0.02466(8) 0.0469(5) Uani 1 1 d . . .
O22 O 0.07214(8) -0.09865(14) 0.11821(8) 0.0461(5) Uani 1 1 d . B .
O23 O -0.04693(8) -0.02097(15) 0.10306(8) 0.0504(5) Uani 1 1 d . B .
C1 C 0.19191(11) 0.28992(19) 0.42118(11) 0.0346(5) Uani 1 1 d . . .
H1A H 0.1584 0.3382 0.4057 0.042 Uiso 1 1 calc R . .
C2 C 0.20677(10) 0.22489(19) 0.37546(10) 0.0345(6) Uani 1 1 d . A .
C3 C 0.25574(11) 0.15479(19) 0.39761(11) 0.0350(6) Uani 1 1 d . A .
C4 C 0.28937(10) 0.15013(19) 0.46484(11) 0.0344(5) Uani 1 1 d . . .
H4A H 0.3230 0.1019 0.4795 0.041 Uiso 1 1 calc R . .
C5 C 0.27533(10) 0.21363(17) 0.51127(10) 0.0302(5) Uani 1 1 d . . .
C6 C 0.27495(12) 0.0795(2) 0.35212(12) 0.0460(7) Uani 1 1 d . . .
C7 C 0.2259(3) 0.0819(5) 0.28434(19) 0.085(2) Uani 0.793(7) 1 d P A 1
H7A H 0.2462 0.0582 0.2530 0.103 Uiso 0.793(7) 1 calc PR A 1
H7B H 0.1943 0.0280 0.2838 0.103 Uiso 0.793(7) 1 calc PR A 1
C8 C 0.1955(3) 0.1723(4) 0.2610(2) 0.0740(18) Uani 0.793(7) 1 d P A 1
H8A H 0.1617 0.1547 0.2202 0.089 Uiso 0.793(7) 1 calc PR A 1
H8B H 0.2247 0.2192 0.2490 0.089 Uiso 0.793(7) 1 calc PR A 1
C7A C 0.2546(3) 0.1341(4) 0.2796(2) 0.040(4) Uani 0.207(7) 1 d PR A 2
H7AA H 0.2673 0.0912 0.2481 0.047 Uiso 0.207(7) 1 d PR A 2
H7AB H 0.2700 0.2074 0.2805 0.047 Uiso 0.207(7) 1 d PR A 2
C8A C 0.1744(7) 0.1284(13) 0.2681(7) 0.036(4) Uani 0.207(7) 1 d P A 2
H8AA H 0.1491 0.1286 0.2214 0.044 Uiso 0.207(7) 1 calc PR A 2
H8AB H 0.1637 0.0659 0.2896 0.044 Uiso 0.207(7) 1 calc PR A 2
C9 C 0.16693(12) 0.2366(2) 0.30350(11) 0.0445(7) Uani 1 1 d . . .
C10 C 0.09964(13) 0.2089(3) 0.29340(14) 0.0688(9) Uani 1 1 d . A .
H10A H 0.0752 0.2162 0.2472 0.103 Uiso 1 1 calc R . .
H10B H 0.0833 0.2569 0.3192 0.103 Uiso 1 1 calc R . .
H10C H 0.0971 0.1359 0.3073 0.103 Uiso 1 1 calc R . .
C11 C 0.16912(16) 0.3503(3) 0.28055(14) 0.0728(10) Uani 1 1 d . A .
H11A H 0.1429 0.3566 0.2349 0.109 Uiso 1 1 calc R . .
H11B H 0.2120 0.3688 0.2848 0.109 Uiso 1 1 calc R . .
H11C H 0.1540 0.3983 0.3073 0.109 Uiso 1 1 calc R . .
C12 C 0.34098(16) 0.1025(3) 0.3533(2) 0.0847(12) Uani 1 1 d . A .
H12A H 0.3520 0.0537 0.3239 0.127 Uiso 1 1 calc R . .
H12B H 0.3699 0.0933 0.3976 0.127 Uiso 1 1 calc R . .
H12C H 0.3434 0.1754 0.3390 0.127 Uiso 1 1 calc R . .
C13 C 0.27372(18) -0.0346(2) 0.37289(18) 0.0759(10) Uani 1 1 d . A .
H13A H 0.2316 -0.0532 0.3715 0.114 Uiso 1 1 calc R . .
H13B H 0.3025 -0.0437 0.4174 0.114 Uiso 1 1 calc R . .
H13C H 0.2863 -0.0808 0.3433 0.114 Uiso 1 1 calc R . .
C21 C 0.15430(13) -0.1049(2) 0.07485(14) 0.0570(8) Uani 1 1 d . . .
H21A H 0.2000 -0.1023 0.0865 0.068 Uiso 1 1 calc R B .
H21B H 0.1402 -0.1773 0.0596 0.068 Uiso 1 1 calc R . .
C22 C 0.13611(12) -0.0783(2) 0.13239(13) 0.0520(7) Uani 1 1 d . B .
H22A H 0.1605 -0.1213 0.1702 0.062 Uiso 1 1 calc R . .
H22B H 0.1448 -0.0028 0.1436 0.062 Uiso 1 1 calc R . .
C23 C 0.05143(13) -0.0766(3) 0.17143(13) 0.0613(8) Uani 1 1 d . . .
H23A H 0.0605 -0.0020 0.1851 0.074 Uiso 1 1 calc R B .
H23B H 0.0733 -0.1226 0.2088 0.074 Uiso 1 1 calc R . .
C24 C -0.01675(14) -0.0962(3) 0.15106(14) 0.0630(8) Uani 1 1 d . B .
H24A H -0.0263 -0.1686 0.1332 0.076 Uiso 1 1 calc R . .
H24B H -0.0313 -0.0895 0.1890 0.076 Uiso 1 1 calc R . .
C25 C -0.11286(13) -0.0313(3) 0.08216(14) 0.0571(8) Uani 1 1 d . . .
H25A H -0.1277 -0.0235 0.1198 0.069 Uiso 1 1 calc R B .
H25B H -0.1252 -0.1021 0.0628 0.069 Uiso 1 1 calc R . .
C26 C -0.14112(13) 0.0518(3) 0.03306(14) 0.0592(8) Uani 1 1 d . . .
H26A H -0.1867 0.0523 0.0228 0.071 Uiso 1 1 calc R . .
H26B H -0.1248 0.1221 0.0505 0.071 Uiso 1 1 calc R . .
O31 O 0.04075(19) 0.1914(3) 0.0645(2) 0.1457(14) Uani 1 1 d U B .
C31 C 0.0798(3) 0.2525(6) 0.0530(5) 0.073(2) Uani 0.50 1 d PU B 1
H31A H 0.1007 0.2177 0.0251 0.087 Uiso 0.50 1 calc PR B 1
H31B H 0.1116 0.2764 0.0939 0.087 Uiso 0.50 1 calc PR B 1
C32 C 0.0386(6) 0.3460(10) 0.0170(7) 0.133(5) Uani 0.50 1 d PU B 1
H32A H 0.0613 0.4139 0.0270 0.160 Uiso 0.50 1 calc PR B 1
H32B H 0.0236 0.3349 -0.0308 0.160 Uiso 0.50 1 calc PR B 1
C31A C 0.0441(5) 0.2265(8) 0.0127(4) 0.085(2) Uani 0.50 1 d PU B 2
H31C H 0.0345 0.1693 -0.0202 0.102 Uiso 0.50 1 calc PR B 2
H31D H 0.0869 0.2510 0.0195 0.102 Uiso 0.50 1 calc PR B 2
C32A C 0.0048(5) 0.3062(9) -0.0094(5) 0.103(3) Uani 0.50 1 d PU B 2
H32C H -0.0315 0.2824 -0.0462 0.124 Uiso 0.50 1 calc PR B 2
H32D H 0.0254 0.3644 -0.0248 0.124 Uiso 0.50 1 calc PR B 2
C33 C -0.0151(2) 0.3426(5) 0.0447(3) 0.135(2) Uani 1 1 d . . .
H33A H -0.0541 0.3243 0.0127 0.161 Uiso 1 1 d R B .
H33B H -0.0191 0.4084 0.0650 0.161 Uiso 1 1 d R . .
C34 C 0.0093(3) 0.2578(5) 0.0922(3) 0.152(2) Uani 1 1 d . B .
H34A H 0.0376 0.2869 0.1336 0.182 Uiso 1 1 calc R . .
H34B H -0.0249 0.2199 0.1011 0.182 Uiso 1 1 calc R . .
O41 O 1.0000 0.6796(4) 0.2500 0.1350(17) Uani 1 2 d S . .
C41 C 0.9841(3) 0.6154(5) 0.2939(3) 0.138(2) Uani 1 1 d . . .
H41A H 0.9397 0.6246 0.2885 0.166 Uiso 1 1 calc R . .
H41B H 1.0089 0.6353 0.3390 0.166 Uiso 1 1 calc R . .
C42 C 0.9960(4) 0.5088(5) 0.2822(3) 0.164(3) Uani 1 1 d . . .
H42A H 0.9607 0.4631 0.2820 0.197 Uiso 1 1 calc R . .
H42B H 1.0340 0.4829 0.3161 0.197 Uiso 1 1 calc R . .
O51 O 0.8615(2) 0.6984(4) 0.1132(3) 0.1786(17) Uani 1 1 d . . .
C51 C 0.8228(3) 0.6935(6) 0.1537(3) 0.155(2) Uani 1 1 d . . .
H51A H 0.8415 0.6458 0.1911 0.186 Uiso 1 1 calc R . .
H51B H 0.8186 0.7646 0.1706 0.186 Uiso 1 1 calc R . .
C52 C 0.7644(3) 0.6550(5) 0.1152(3) 0.155(2) Uani 1 1 d . . .
H52A H 0.7343 0.7136 0.1000 0.186 Uiso 1 1 calc R . .
H52B H 0.7480 0.6040 0.1400 0.186 Uiso 1 1 calc R . .
C53 C 0.7763(3) 0.6028(6) 0.0599(3) 0.169(3) Uani 1 1 d . . .
H53A H 0.7732 0.5251 0.0631 0.203 Uiso 1 1 calc R . .
H53B H 0.7460 0.6267 0.0182 0.203 Uiso 1 1 calc R . .
C54 C 0.8351(3) 0.6314(6) 0.0640(3) 0.159(2) Uani 1 1 d U . .
H54A H 0.8611 0.5671 0.0697 0.191 Uiso 1 1 calc R . .
H54B H 0.8339 0.6652 0.0225 0.191 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'
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
O21 K1 O21 180.00(7) . 5
O21 K1 O31 97.44(9) . 5
O21 K1 O31 82.56(9) 5 5
O21 K1 O31 82.56(9) . .
O21 K1 O31 97.44(9) 5 .
O31 K1 O31 180.00(19) 5 .
O21 K1 O23 61.32(6) . 5
O21 K1 O23 118.68(6) 5 5
O31 K1 O23 80.31(9) 5 5
O31 K1 O23 99.69(9) . 5
O21 K1 O23 118.68(6) . .
O21 K1 O23 61.32(6) 5 .
O31 K1 O23 99.69(9) 5 .
O31 K1 O23 80.31(9) . .
O23 K1 O23 180.00(5) 5 .
O21 K1 O22 119.25(5) . 5
O21 K1 O22 60.75(5) 5 5
O31 K1 O22 85.90(10) 5 5
O31 K1 O22 94.10(10) . 5
O23 K1 O22 59.64(5) 5 5
O23 K1 O22 120.36(5) . 5
O21 K1 O22 60.75(5) . .
O21 K1 O22 119.25(5) 5 .
O31 K1 O22 94.10(10) 5 .
O31 K1 O22 85.90(10) . .
O23 K1 O22 120.36(5) 5 .
O23 K1 O22 59.64(5) . .
O22 K1 O22 180.00(11) 5 .
C21 O21 C26 111.6(2) . 5
C21 O21 K1 114.42(15) . .
C26 O21 K1 112.88(15) 5 .
C22 O22 C23 112.7(2) . .
C22 O22 K1 111.42(14) . .
C23 O22 K1 113.77(15) . .
C24 O23 C25 112.3(2) . .
C24 O23 K1 115.69(15) . .
C25 O23 K1 113.34(15) . .
C5 C1 C2 123.0(2) 7_556 .
C5 C1 H1A 118.5 7_556 .
C2 C1 H1A 118.5 . .
C3 C2 C1 118.8(2) . .
C3 C2 C9 123.7(2) . .
C1 C2 C9 117.5(2) . .
C2 C3 C4 119.2(2) . .
C2 C3 C6 122.8(2) . .
C4 C3 C6 117.9(2) . .
C5 C4 C3 123.0(2) . .
C5 C4 H4A 118.5 . .
C3 C4 H4A 118.5 . .
C4 C5 C1 124.1(2) . 7_556
C4 C5 C5 118.1(2) . 7_556
C1 C5 C5 117.8(2) 7_556 7_556
C13 C6 C12 107.0(3) . .
C13 C6 C7 103.1(3) . .
C12 C6 C7 114.6(3) . .
C13 C6 C3 111.1(2) . .
C12 C6 C3 111.2(2) . .
C7 C6 C3 109.6(3) . .
C13 C6 C7A 131.2(3) . .
C12 C6 C7A 84.3(3) . .
C3 C6 C7A 108.0(3) . .
C8 C7 C6 120.2(4) . .
C8 C7 H7A 107.3 . .
C6 C7 H7A 107.3 . .
C8 C7 H7B 107.3 . .
C6 C7 H7B 107.3 . .
H7A C7 H7B 106.9 . .
C7 C8 C9 119.5(4) . .
C7 C8 H8A 107.4 . .
C9 C8 H8A 107.4 . .
C7 C8 H8B 107.4 . .
C9 C8 H8B 107.4 . .
H8A C8 H8B 107.0 . .
C6 C7A C8A 94.0(5) . .
C6 C7A H7AA 112.4 . .
C8A C7A H7AA 114.1 . .
C6 C7A H7AB 112.7 . .
C8A C7A H7AB 112.7 . .
H7AA C7A H7AB 110.1 . .
C9 C8A C7A 99.7(8) . .
C9 C8A H8AA 111.8 . .
C7A C8A H8AA 111.8 . .
C9 C8A H8AB 111.8 . .
C7A C8A H8AB 111.8 . .
H8AA C8A H8AB 109.6 . .
C10 C9 C11 108.1(3) . .
C10 C9 C8 113.7(3) . .
C11 C9 C8 103.6(3) . .
C10 C9 C2 110.8(2) . .
C11 C9 C2 110.6(2) . .
C8 C9 C2 109.8(3) . .
C10 C9 C8A 89.9(6) . .
C11 C9 C8A 128.6(5) . .
C2 C9 C8A 106.6(6) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C6 C13 H13A 109.5 . .
C6 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C6 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O21 C21 C22 108.4(2) . .
O21 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O21 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
O22 C22 C21 109.4(2) . .
O22 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
O22 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
O22 C23 C24 108.8(2) . .
O22 C23 H23A 109.9 . .
C24 C23 H23A 109.9 . .
O22 C23 H23B 109.9 . .
C24 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
O23 C24 C23 108.3(2) . .
O23 C24 H24A 110.0 . .
C23 C24 H24A 110.0 . .
O23 C24 H24B 110.0 . .
C23 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
O23 C25 C26 109.0(2) . .
O23 C25 H25A 109.9 . .
C26 C25 H25A 109.9 . .
O23 C25 H25B 109.9 . .
C26 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
O21 C26 C25 108.9(2) 5 .
O21 C26 H26A 109.9 5 .
C25 C26 H26A 109.9 . .
O21 C26 H26B 109.9 5 .
C25 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
C31A O31 C34 112.3(5) . .
C31 O31 C34 102.6(5) . .
C31A O31 K1 87.9(6) . .
C31 O31 K1 124.6(5) . .
C34 O31 K1 128.1(4) . .
O31 C31 C32 102.4(6) . .
O31 C31 H31A 111.3 . .
C32 C31 H31A 111.3 . .
O31 C31 H31B 111.3 . .
C32 C31 H31B 111.3 . .
H31A C31 H31B 109.2 . .
C33 C32 C31 102.1(7) . .
C33 C32 H32A 111.4 . .
C31 C32 H32A 111.4 . .
C33 C32 H32B 111.4 . .
C31 C32 H32B 111.4 . .
H32A C32 H32B 109.2 . .
O31 C31A C32A 111.3(8) . .
O31 C31A H31C 109.4 . .
C32A C31A H31C 109.4 . .
O31 C31A H31D 109.4 . .
C32A C31A H31D 109.4 . .
H31C C31A H31D 108.0 . .
C31A C32A C33 107.3(7) . .
C31A C32A H32C 110.2 . .
C33 C32A H32C 110.3 . .
C31A C32A H32D 110.3 . .
C33 C32A H32D 110.3 . .
H32C C32A H32D 108.5 . .
C34 C33 C32A 100.9(5) . .
C34 C33 C32 97.5(6) . .
C34 C33 H33A 112.4 . .
C32 C33 H33A 112.9 . .
C34 C33 H33B 112.5 . .
C32 C33 H33B 111.5 . .
H33A C33 H33B 109.6 . .
O31 C34 C33 105.8(4) . .
O31 C34 H34A 110.6 . .
C33 C34 H34A 110.6 . .
O31 C34 H34B 110.6 . .
C33 C34 H34B 110.6 . .
H34A C34 H34B 108.7 . .
C41 O41 C41 108.5(6) 2_755 .
O41 C41 C42 109.0(5) . .
O41 C41 H41A 109.9 . .
C42 C41 H41A 109.9 . .
O41 C41 H41B 109.9 . .
C42 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
C41 C42 C42 105.2(3) . 2_755
C41 C42 H42A 110.7 . .
C42 C42 H42A 110.7 2_755 .
C41 C42 H42B 110.7 . .
C42 C42 H42B 110.7 2_755 .
H42A C42 H42B 108.8 . .
C54 O51 C51 104.9(5) . .
C52 C51 O51 107.7(5) . .
C52 C51 H51A 110.2 . .
O51 C51 H51A 110.2 . .
C52 C51 H51B 110.2 . .
O51 C51 H51B 110.2 . .
H51A C51 H51B 108.5 . .
C51 C52 C53 104.1(5) . .
C51 C52 H52A 110.9 . .
C53 C52 H52A 110.9 . .
C51 C52 H52B 110.9 . .
C53 C52 H52B 110.9 . .
H52A C52 H52B 109.0 . .
C54 C53 C52 105.9(5) . .
C54 C53 H53A 110.6 . .
C52 C53 H53A 110.6 . .
C54 C53 H53B 110.6 . .
C52 C53 H53B 110.6 . .
H53A C53 H53B 108.7 . .
O51 C54 C53 113.0(5) . .
O51 C54 H54A 109.0 . .
C53 C54 H54A 109.0 . .
O51 C54 H54B 109.0 . .
C53 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O21 2.7796(18) .
K1 O21 2.7796(18) 5
K1 O31 2.799(4) 5
K1 O31 2.799(4) .
K1 O23 2.8004(19) 5
K1 O23 2.8004(19) .
K1 O22 2.8437(19) 5
K1 O22 2.8437(19) .
O21 C21 1.426(3) .
O21 C26 1.432(3) 5
O22 C22 1.414(3) .
O22 C23 1.416(3) .
O23 C24 1.413(3) .
O23 C25 1.428(3) .
C1 C5 1.413(3) 7_556
C1 C2 1.416(3) .
C1 H1A 0.9500 .
C2 C3 1.383(3) .
C2 C9 1.536(3) .
C3 C4 1.411(3) .
C3 C6 1.538(3) .
C4 C5 1.408(3) .
C4 H4A 0.9500 .
C5 C1 1.413(3) 7_556
C5 C5 1.432(4) 7_556
C6 C13 1.517(4) .
C6 C12 1.528(4) .
C6 C7 1.529(5) .
C6 C7A 1.643(5) .
C7 C8 1.348(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.531(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C7A H7AA 0.9899 .
C7A H7AB 0.9899 .
C8A C9 1.607(17) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9 C10 1.520(4) .
C9 C11 1.529(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C21 C22 1.483(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.492(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.486(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O21 1.432(3) 5
C26 H26A 0.9900 .
C26 H26B 0.9900 .
O31 C31A 1.238(8) .
O31 C31 1.268(7) .
O31 C34 1.367(5) .
C31 C32 1.553(15) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.537(12) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C31A C32A 1.331(11) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33 1.469(10) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33 C34 1.465(7) .
C33 H33A 0.9599 .
C33 H33B 0.9601 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O41 C41 1.390(6) 2_755
O41 C41 1.390(6) .
C41 C42 1.415(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C42 1.475(11) 2_755
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O51 C54 1.342(6) .
O51 C51 1.440(6) .
C51 C52 1.408(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.475(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.366(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
