#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:04:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178883 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/12/4111288.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_4111288
loop_
_publ_author_name
'Jian-Ming Lü'
'Sergiy V. Rosokha'
'Ivan S. Neretin'
'Jay K. Kochi'
_publ_section_title
;
 Quinones as Electron Acceptors. X-Ray Structures, Spectral (EPR, UV-vis)
 Characteristics and Electron-Transfer Reactivities of Their Reduced Anion
 Radicals as Separated vs Contact Ion Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16708
_journal_page_last               16719
_journal_paper_doi               10.1021/ja066471o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C41 H72 K N2 O11'
_chemical_formula_weight         808.11
_chemical_name_systematic
; 
 [2,2,2]cryptand potassium 
 2,6-di-tert-butylbenzoquinonide 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.60(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.143(10)
_cell_length_b                   31.03(2)
_cell_length_c                   15.257(13)
_cell_measurement_reflns_used    5317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.38
_cell_volume                     4760(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.554
_diffrn_measured_fraction_theta_max 0.554
_diffrn_measurement_device_type  '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  0.1102
_diffrn_reflns_av_sigmaI/netI    0.2006
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6610
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1057P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                2009
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066471osi20060907_104032.cif
_cod_data_source_block           lu8
_cod_original_cell_volume        4759(7)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4111288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.9130(7) 0.71677(16) 0.2854(5) 0.056(3) Uani 1 1 d .
O4 O 1.0002(5) 0.54707(16) 0.3554(4) 0.042(2) Uani 1 1 d .
C1 C 0.9290(9) 0.6768(3) 0.3068(7) 0.037(3) Uani 1 1 d .
C2 C 0.8558(9) 0.6444(3) 0.2479(7) 0.038(3) Uani 1 1 d .
C3 C 0.8862(8) 0.6019(2) 0.2661(6) 0.031(3) Uani 1 1 d .
H3A H 0.8437 0.5807 0.2270 0.037 Uiso 1 1 calc R
C4 C 0.9764(8) 0.5873(2) 0.3389(6) 0.029(3) Uani 1 1 d .
C5 C 1.0366(7) 0.6195(2) 0.3979(6) 0.028(3) Uani 1 1 d .
H5A H 1.0945 0.6103 0.4486 0.033 Uiso 1 1 calc R
C6 C 1.0162(8) 0.6629(2) 0.3861(6) 0.028(3) Uani 1 1 d .
C11 C 0.7556(11) 0.6579(3) 0.1717(7) 0.043(3) Uani 1 1 d .
C12 C 0.6815(14) 0.6199(3) 0.1255(8) 0.075(5) Uani 1 1 d .
H12A H 0.6401 0.6029 0.1687 0.112 Uiso 1 1 calc R
H12B H 0.7441 0.6017 0.0985 0.112 Uiso 1 1 calc R
H12C H 0.6125 0.6305 0.0795 0.112 Uiso 1 1 calc R
C13 C 0.8216(13) 0.6816(3) 0.0985(7) 0.077(5) Uani 1 1 d .
H13A H 0.8768 0.7053 0.1252 0.115 Uiso 1 1 calc R
H13B H 0.7523 0.6931 0.0538 0.115 Uiso 1 1 calc R
H13C H 0.8772 0.6613 0.0707 0.115 Uiso 1 1 calc R
C14 C 0.6504(10) 0.6878(3) 0.2041(7) 0.057(4) Uani 1 1 d .
H14A H 0.6950 0.7119 0.2371 0.086 Uiso 1 1 calc R
H14B H 0.5984 0.6715 0.2426 0.086 Uiso 1 1 calc R
H14C H 0.5912 0.6988 0.1531 0.086 Uiso 1 1 calc R
C15 C 1.0795(9) 0.6963(2) 0.4503(6) 0.037(3) Uani 1 1 d .
C16 C 1.1554(10) 0.6760(3) 0.5346(7) 0.046(3) Uani 1 1 d .
H16A H 1.0936 0.6591 0.5649 0.069 Uiso 1 1 calc R
H16B H 1.1950 0.6988 0.5739 0.069 Uiso 1 1 calc R
H16C H 1.2258 0.6572 0.5183 0.069 Uiso 1 1 calc R
C17 C 0.9786(9) 0.7276(2) 0.4801(7) 0.053(4) Uani 1 1 d .
H17A H 0.9117 0.7116 0.5076 0.079 Uiso 1 1 calc R
H17B H 0.9349 0.7435 0.4288 0.079 Uiso 1 1 calc R
H17C H 1.0242 0.7480 0.5231 0.079 Uiso 1 1 calc R
C18 C 1.1848(8) 0.7223(2) 0.4052(6) 0.043(3) Uani 1 1 d .
H18A H 1.1409 0.7362 0.3514 0.065 Uiso 1 1 calc R
H18B H 1.2538 0.7027 0.3899 0.065 Uiso 1 1 calc R
H18C H 1.2254 0.7444 0.4462 0.065 Uiso 1 1 calc R
K1 K 0.53086(17) 0.58385(5) 0.66559(13) 0.0314(6) Uani 1 1 d .
N1 N 0.6030(7) 0.62062(18) 0.4940(5) 0.039(3) Uani 1 1 d .
N2 N 0.4574(8) 0.5462(2) 0.8390(6) 0.047(3) Uani 1 1 d .
C21 C 0.7127(9) 0.5946(3) 0.4660(7) 0.048(4) Uani 1 1 d .
H21A H 0.7519 0.6105 0.4196 0.058 Uiso 1 1 calc R
H21B H 0.6754 0.5673 0.4397 0.058 Uiso 1 1 calc R
C22 C 0.8202(9) 0.5842(3) 0.5392(7) 0.045(3) Uani 1 1 d .
H22A H 0.8902 0.5670 0.5158 0.054 Uiso 1 1 calc R
H22B H 0.8611 0.6112 0.5644 0.054 Uiso 1 1 calc R
C23 C 0.8709(9) 0.5450(2) 0.6744(6) 0.038(3) Uani 1 1 d .
H23A H 0.9102 0.5697 0.7095 0.045 Uiso 1 1 calc R
H23B H 0.9422 0.5311 0.6459 0.045 Uiso 1 1 calc R
C24 C 0.8172(8) 0.5138(2) 0.7335(6) 0.045(3) Uani 1 1 d .
H24A H 0.7751 0.4894 0.6984 0.054 Uiso 1 1 calc R
H24B H 0.8904 0.5022 0.7764 0.054 Uiso 1 1 calc R
C25 C 0.6628(10) 0.5037(3) 0.8342(6) 0.055(4) Uani 1 1 d .
H25A H 0.7338 0.4879 0.8717 0.066 Uiso 1 1 calc R
H25B H 0.6085 0.4827 0.7963 0.066 Uiso 1 1 calc R
C26 C 0.5772(10) 0.5275(3) 0.8911(7) 0.057(4) Uani 1 1 d .
H26A H 0.5495 0.5074 0.9357 0.068 Uiso 1 1 calc R
H26B H 0.6299 0.5508 0.9230 0.068 Uiso 1 1 calc R
C31 C 0.6503(9) 0.6656(2) 0.5110(7) 0.051(4) Uani 1 1 d .
H31A H 0.6530 0.6803 0.4537 0.061 Uiso 1 1 calc R
H31B H 0.7421 0.6649 0.5425 0.061 Uiso 1 1 calc R
C32 C 0.5629(11) 0.6912(2) 0.5652(7) 0.049(4) Uani 1 1 d .
H32A H 0.5948 0.7213 0.5712 0.059 Uiso 1 1 calc R
H32B H 0.4703 0.6915 0.5350 0.059 Uiso 1 1 calc R
C33 C 0.4875(11) 0.6976(2) 0.7017(7) 0.054(4) Uani 1 1 d .
H33A H 0.3920 0.6949 0.6785 0.065 Uiso 1 1 calc R
H33B H 0.5127 0.7284 0.7001 0.065 Uiso 1 1 calc R
C34 C 0.5130(12) 0.6807(3) 0.7958(7) 0.063(5) Uani 1 1 d .
H34A H 0.6099 0.6797 0.8159 0.075 Uiso 1 1 calc R
H34B H 0.4715 0.7000 0.8359 0.075 Uiso 1 1 calc R
C35 C 0.4785(12) 0.6215(3) 0.8876(7) 0.064(4) Uani 1 1 d .
H35A H 0.4469 0.6425 0.9291 0.077 Uiso 1 1 calc R
H35B H 0.5744 0.6163 0.9062 0.077 Uiso 1 1 calc R
C36 C 0.4028(9) 0.5800(3) 0.8898(6) 0.052(3) Uani 1 1 d .
H36A H 0.4055 0.5704 0.9519 0.063 Uiso 1 1 calc R
H36B H 0.3086 0.5850 0.8655 0.063 Uiso 1 1 calc R
C41 C 0.4904(10) 0.6197(3) 0.4256(7) 0.037(3) Uani 1 1 d .
H41A H 0.5227 0.6238 0.3677 0.044 Uiso 1 1 calc R
H41B H 0.4313 0.6442 0.4347 0.044 Uiso 1 1 calc R
C42 C 0.4089(10) 0.5780(2) 0.4222(6) 0.039(3) Uani 1 1 d .
H42A H 0.3341 0.5796 0.3736 0.047 Uiso 1 1 calc R
H42B H 0.4656 0.5531 0.4109 0.047 Uiso 1 1 calc R
C43 C 0.2797(9) 0.5348(2) 0.5041(7) 0.038(3) Uani 1 1 d .
H43A H 0.3362 0.5089 0.5022 0.046 Uiso 1 1 calc R
H43B H 0.2122 0.5346 0.4509 0.046 Uiso 1 1 calc R
C44 C 0.2129(9) 0.5335(3) 0.5840(7) 0.040(3) Uani 1 1 d .
H44A H 0.1655 0.5610 0.5905 0.048 Uiso 1 1 calc R
H44B H 0.1470 0.5098 0.5794 0.048 Uiso 1 1 calc R
C45 C 0.2500(11) 0.5235(3) 0.7390(7) 0.053(4) Uani 1 1 d .
H45A H 0.1795 0.5012 0.7316 0.064 Uiso 1 1 calc R
H45B H 0.2088 0.5514 0.7515 0.064 Uiso 1 1 calc R
C46 C 0.3571(11) 0.5113(3) 0.8159(8) 0.062(4) Uani 1 1 d .
H46A H 0.3135 0.5046 0.8686 0.075 Uiso 1 1 calc R
H46B H 0.4035 0.4850 0.7998 0.075 Uiso 1 1 calc R
O21 O 0.7677(6) 0.56023(15) 0.6069(4) 0.036(2) Uani 1 1 d .
O22 O 0.7207(6) 0.53469(14) 0.7799(4) 0.038(2) Uani 1 1 d .
O31 O 0.5663(7) 0.67250(15) 0.6493(4) 0.045(2) Uani 1 1 d .
O32 O 0.4582(6) 0.63875(18) 0.7981(4) 0.050(2) Uani 1 1 d .
O41 O 0.3595(6) 0.57238(14) 0.5040(4) 0.042(2) Uani 1 1 d .
O42 O 0.3117(6) 0.52677(16) 0.6596(4) 0.043(2) Uani 1 1 d .
O51 O 0.2741(14) 0.6448(3) 0.0554(8) 0.161(5) Uani 1 1 d DU
C51 C 0.2345(15) 0.6860(3) 0.0772(9) 0.105(5) Uani 1 1 d DU
H51A H 0.1462 0.6929 0.0443 0.126 Uiso 1 1 calc R
H51B H 0.2993 0.7077 0.0619 0.126 Uiso 1 1 calc R
C52 C 0.2281(17) 0.6864(4) 0.1717(9) 0.126(6) Uani 1 1 d DU
H52A H 0.3032 0.7028 0.2037 0.151 Uiso 1 1 calc R
H52B H 0.1433 0.6989 0.1851 0.151 Uiso 1 1 calc R
C53 C 0.2372(17) 0.6410(4) 0.1947(10) 0.131(6) Uani 1 1 d DU
H53A H 0.1529 0.6318 0.2152 0.157 Uiso 1 1 calc R
H53B H 0.3095 0.6369 0.2443 0.157 Uiso 1 1 calc R
C54 C 0.2629(19) 0.6136(4) 0.1207(10) 0.139(6) Uani 1 1 d DU
H54A H 0.3462 0.5969 0.1349 0.166 Uiso 1 1 calc R
H54B H 0.1881 0.5936 0.1029 0.166 Uiso 1 1 calc R
O61 O 0.555(2) 0.8505(5) 0.2744(12) 0.242(7) Uani 1 1 d DU
C61 C 0.425(3) 0.8542(8) 0.301(2) 0.40(2) Uani 1 1 d DU
H61A H 0.3697 0.8766 0.2675 0.481 Uiso 1 1 calc R
H61B H 0.4276 0.8594 0.3655 0.481 Uiso 1 1 calc R
C62 C 0.380(2) 0.8085(10) 0.2743(19) 0.41(2) Uani 1 1 d DU
H62A H 0.2923 0.8013 0.2925 0.495 Uiso 1 1 calc R
H62B H 0.3781 0.8033 0.2101 0.495 Uiso 1 1 calc R
C63 C 0.493(3) 0.7853(5) 0.3290(17) 0.251(11) Uani 1 1 d DU
H63A H 0.4836 0.7863 0.3928 0.301 Uiso 1 1 calc R
H63B H 0.4983 0.7549 0.3104 0.301 Uiso 1 1 calc R
C64 C 0.6121(17) 0.8103(7) 0.3096(14) 0.211(9) Uani 1 1 d DU
H64A H 0.6749 0.8152 0.3641 0.253 Uiso 1 1 calc R
H64B H 0.6590 0.7952 0.2657 0.253 Uiso 1 1 calc R
O1S O 0.941(3) 0.4750(6) 1.0369(14) 0.321(9) Uiso 1 1 d .
C1S C 0.943(3) 0.5305(6) 0.0299(15) 0.194(8) 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'
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
O1 C1 C6 122.3(9) . .
O1 C1 C2 117.7(10) . .
C6 C1 C2 120.0(8) . .
C3 C2 C1 116.6(10) . .
C3 C2 C11 122.4(10) . .
C1 C2 C11 121.0(8) . .
C2 C3 C4 124.6(9) . .
O4 C4 C3 123.1(8) . .
O4 C4 C5 120.0(9) . .
C3 C4 C5 116.8(7) . .
C6 C5 C4 124.0(9) . .
C5 C6 C1 117.5(8) . .
C5 C6 C15 123.0(9) . .
C1 C6 C15 119.4(7) . .
C2 C11 C12 112.6(9) . .
C2 C11 C14 110.2(8) . .
C12 C11 C14 107.1(9) . .
C2 C11 C13 112.1(8) . .
C12 C11 C13 105.5(9) . .
C14 C11 C13 109.1(7) . .
C6 C15 C17 112.8(8) . .
C6 C15 C16 112.4(7) . .
C17 C15 C16 107.0(7) . .
C6 C15 C18 108.9(6) . .
C17 C15 C18 109.0(6) . .
C16 C15 C18 106.4(8) . .
O21 K1 O31 96.00(15) . .
O21 K1 O32 135.5(2) . .
O31 K1 O32 61.09(17) . .
O21 K1 O42 122.26(16) . .
O31 K1 O42 136.3(2) . .
O32 K1 O42 97.04(17) . .
O21 K1 O41 98.24(19) . .
O31 K1 O41 96.74(19) . .
O32 K1 O41 120.66(19) . .
O42 K1 O41 60.47(18) . .
O21 K1 O22 60.90(17) . .
O31 K1 O22 119.7(2) . .
O32 K1 O22 96.0(2) . .
O42 K1 O22 98.52(19) . .
O41 K1 O22 138.27(16) . .
O21 K1 N1 60.2(2) . .
O31 K1 N1 60.23(17) . .
O32 K1 N1 120.55(19) . .
O42 K1 N1 119.0(2) . .
O41 K1 N1 59.2(2) . .
O22 K1 N1 120.47(18) . .
O21 K1 N2 119.8(2) . .
O31 K1 N2 120.03(18) . .
O32 K1 N2 59.70(18) . .
O42 K1 N2 60.8(2) . .
O41 K1 N2 120.6(2) . .
O22 K1 N2 59.51(18) . .
N1 K1 N2 179.7(2) . .
C41 N1 C21 109.5(7) . .
C41 N1 C31 110.6(7) . .
C21 N1 C31 108.9(6) . .
C41 N1 K1 111.0(4) . .
C21 N1 K1 108.6(5) . .
C31 N1 K1 108.1(5) . .
C36 N2 C26 109.9(9) . .
C36 N2 C46 110.6(6) . .
C26 N2 C46 109.1(7) . .
C36 N2 K1 109.7(5) . .
C26 N2 K1 109.6(4) . .
C46 N2 K1 107.9(6) . .
N1 C21 C22 114.0(8) . .
O21 C22 C21 110.4(7) . .
O21 C23 C24 111.0(7) . .
O22 C24 C23 109.6(6) . .
O22 C25 C26 108.4(7) . .
N2 C26 C25 112.3(9) . .
N1 C31 C32 112.8(6) . .
O31 C32 C31 109.7(8) . .
O31 C33 C34 107.5(8) . .
O32 C34 C33 108.8(9) . .
O32 C35 C36 109.1(9) . .
N2 C36 C35 112.0(6) . .
N1 C41 C42 114.4(7) . .
O41 C42 C41 109.0(6) . .
O41 C43 C44 110.4(6) . .
O42 C44 C43 108.6(6) . .
O42 C45 C46 108.5(6) . .
N2 C46 C45 113.1(8) . .
C22 O21 C23 112.3(6) . .
C22 O21 K1 121.2(5) . .
C23 O21 K1 115.7(4) . .
C24 O22 C25 109.7(5) . .
C24 O22 K1 112.8(5) . .
C25 O22 K1 114.3(5) . .
C32 O31 C33 109.7(7) . .
C32 O31 K1 120.0(4) . .
C33 O31 K1 113.5(4) . .
C34 O32 C35 110.7(8) . .
C34 O32 K1 113.4(4) . .
C35 O32 K1 115.7(5) . .
C42 O41 C43 111.8(6) . .
C42 O41 K1 120.1(5) . .
C43 O41 K1 112.6(5) . .
C44 O42 C45 110.5(6) . .
C44 O42 K1 113.3(4) . .
C45 O42 K1 116.3(5) . .
C51 O51 C54 114.1(10) . .
O51 C51 C52 107.2(10) . .
C53 C52 C51 102.9(10) . .
C52 C53 C54 112.9(10) . .
O51 C54 C53 100.8(10) . .
C61 O61 C64 107.5(13) . .
O61 C61 C62 95.8(11) . .
C63 C62 C61 96.7(12) . .
C64 C63 C62 102.6(10) . .
O61 C64 C63 103.2(9) . .
C1S O1S C1S 92.7(16) 3_766 1_556
O1S C1S O1S 87.3(16) 3_766 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.289(9) .
O4 C4 1.291(8) .
C1 C6 1.465(12) .
C1 C2 1.480(13) .
C2 C3 1.374(11) .
C2 C11 1.500(14) .
C3 C4 1.416(12) .
C4 C5 1.426(11) .
C5 C6 1.370(10) .
C6 C15 1.512(12) .
C11 C12 1.522(15) .
C11 C14 1.542(11) .
C11 C13 1.560(10) .
C15 C17 1.524(10) .
C15 C16 1.543(13) .
C15 C18 1.568(9) .
K1 O21 2.771(5) .
K1 O31 2.790(5) .
K1 O32 2.815(5) .
K1 O42 2.834(6) .
K1 O41 2.845(8) .
K1 O22 2.862(7) .
K1 N1 3.033(7) .
K1 N2 3.073(7) .
N1 C41 1.441(12) .
N1 C21 1.482(9) .
N1 C31 1.487(9) .
N2 C36 1.456(9) .
N2 C26 1.480(14) .
N2 C46 1.495(13) .
C21 C22 1.489(14) .
C22 O21 1.431(8) .
C23 O21 1.447(11) .
C23 C24 1.476(9) .
C24 O22 1.437(7) .
C25 O22 1.443(8) .
C25 C26 1.500(10) .
C31 C32 1.516(10) .
C32 O31 1.403(10) .
C33 O31 1.434(8) .
C33 C34 1.519(14) .
C34 O32 1.417(9) .
C35 O32 1.456(12) .
C35 C36 1.502(11) .
C41 C42 1.533(11) .
C42 O41 1.415(8) .
C43 O41 1.420(8) .
C43 C44 1.472(9) .
C44 O42 1.439(12) .
C45 O42 1.439(8) .
C45 C46 1.537(15) .
O51 C51 1.396(8) .
O51 C54 1.404(9) .
C51 C52 1.451(9) .
C52 C53 1.450(9) .
C53 C54 1.464(9) .
O61 C61 1.444(11) .
O61 C64 1.445(10) .
C61 C62 1.529(11) .
C62 C63 1.511(11) .
C63 C64 1.498(10) .
O1S C1S 1.662(18) 3_766
O1S C1S 1.724(19) 1_556
C1S O1S 1.662(18) 3_766
C1S O1S 1.724(19) 1_554
