#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2008389
loop_
_publ_author_name
'Matsumoto, S.'
'Yumura, K.'
'Otani, H.'
'Mizuguchi, J.'
_publ_section_title
;
 5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5
 potassium salt monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              536
_journal_page_last               538
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[K(C26H27N2O6)].H2O'
_chemical_formula_sum            'C26 H29 K N2 O7'
_chemical_formula_weight         520.62
_chemical_name_systematic
;
5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5 potassium salt
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.410(10)
_cell_angle_beta                 98.17(2)
_cell_angle_gamma                78.080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.245(2)
_cell_length_b                   16.226(2)
_cell_length_c                   8.828(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.6
_cell_volume                     1282.5(4)
_computing_cell_refinement       'Rigaku/AFC7R Diffractometer Control'
_computing_data_collection       'Rigaku/AFC7R Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4931
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         67.59
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        -11.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      1.320
_exptl_crystal_density_method
;
flotation in C~6~H~6~/CCl~4~
;
_exptl_crystal_description       platelet
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.016(7)
_refine_ls_extinction_method
;
Zachariasen (1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_all   1.230
_refine_ls_goodness_of_fit_obs   1.312
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_obs          0.0556
_refine_ls_shift/esd_max         0.0030
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(Fo) + 0.00068|Fo|^2^]'
_refine_ls_wR_factor_all         0.0687
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          3247
_reflns_number_total             4618
_reflns_observed_criterion       >1.0sigma(I)
_[local]_cod_data_source_file    oa1064.cif
_[local]_cod_data_source_block   crown
_[local]_cod_chemical_formula_sum_orig 'C26 H29 K N2 O7 '
_cod_original_cell_volume        1282.3(4)
_cod_database_code               2008389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.0512(4) 0.0679(4) 0.0500(4) -0.0189(3) 0.0005(3) 0.0084(3)
O1 0.0590(10) 0.0450(10) 0.0410(10) -0.0095(10) 0.0097(9) -0.0032(8)
O2 0.0490(10) 0.0560(10) 0.0490(10) -0.0170(10) 0.0052(9) 0.0125(10)
O3 0.0410(10) 0.0720(10) 0.0550(10) -0.0120(10) 0.0050(10) -0.0020(10)
O4 0.0560(10) 0.086(2) 0.0540(10) -0.0250(10) 0.0080(10) -0.0020(10)
O5 0.0420(10) 0.0720(10) 0.0540(10) -0.0080(10) 0.0000(10) 0.0090(10)
O6 0.0470(10) 0.0610(10) 0.0313(9) -0.0092(10) 0.0033(8) 0.0019(8)
O7 0.122(3) 0.0590(10) 0.0430(10) 0.002(2) -0.0020(10) 0.0010(10)
N1 0.072(2) 0.090(2) 0.090(3) -0.034(2) 0.027(2) -0.035(2)
N2 0.101(3) 0.076(2) 0.046(2) -0.022(2) 0.011(2) 0.0020(10)
C1 0.0360(10) 0.0460(10) 0.0380(10) -0.0040(10) 0.0060(10) 0.0060(10)
C2 0.0380(10) 0.0420(10) 0.0370(10) -0.0010(10) 0.0060(10) 0.0020(10)
C3 0.0410(10) 0.0450(10) 0.0340(10) -0.0040(10) 0.0070(10) 0.0020(10)
C4 0.0400(10) 0.0480(10) 0.0400(10) -0.0060(10) 0.0070(10) 0.0060(10)
C5 0.0380(10) 0.0460(10) 0.0410(10) -0.0060(10) 0.0050(10) 0.0030(10)
C6 0.0410(10) 0.054(2) 0.0320(10) -0.0080(10) 0.0040(10) 0.0020(10)
C7 0.053(2) 0.053(2) 0.0400(10) -0.0090(10) 0.0130(10) -0.0010(10)
C8 0.043(2) 0.053(2) 0.044(2) -0.0110(10) 0.0080(10) 0.0030(10)
C9 0.0380(10) 0.050(2) 0.0390(10) -0.0080(10) 0.0040(10) 0.0040(10)
C10 0.048(2) 0.062(2) 0.0400(10) -0.0180(10) 0.0090(10) -0.0020(10)
C11 0.050(2) 0.071(2) 0.044(2) -0.021(2) 0.0090(10) 0.0040(10)
C12 0.050(2) 0.062(2) 0.050(2) -0.021(2) 0.0080(10) -0.0010(10)
C13 0.044(2) 0.0460(10) 0.046(2) -0.0070(10) 0.0050(10) 0.0010(10)
C14 0.046(2) 0.050(2) 0.049(2) -0.0070(10) 0.0050(10) -0.0030(10)
C15 0.056(2) 0.065(2) 0.060(2) -0.014(2) 0.012(2) -0.018(2)
C16 0.067(2) 0.054(2) 0.042(2) -0.009(2) 0.0000(10) 0.0030(10)
C17 0.052(2) 0.049(2) 0.0370(10) -0.0110(10) 0.0030(10) 0.0060(10)
C18 0.068(2) 0.069(2) 0.047(2) -0.036(2) 0.0020(10) 0.015(2)
C19 0.062(2) 0.073(2) 0.056(2) -0.027(2) 0.017(2) 0.001(2)
C20 0.041(2) 0.087(3) 0.070(2) -0.015(2) 0.010(2) 0.013(2)
C21 0.041(2) 0.073(2) 0.078(2) -0.017(2) 0.001(2) 0.006(2)
C22 0.041(2) 0.105(3) 0.055(2) -0.015(2) 0.0030(10) -0.003(2)
C23 0.042(2) 0.102(3) 0.052(2) -0.002(2) -0.0030(10) 0.008(2)
C24 0.066(2) 0.068(2) 0.045(2) -0.009(2) -0.010(2) 0.013(2)
C25 0.065(2) 0.070(2) 0.0320(10) -0.021(2) 0.0010(10) 0.0060(10)
C26 0.049(2) 0.050(2) 0.0360(10) -0.0100(10) 0.0100(10) 0.0000(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
K1 0.12850(8) 0.18149(5) 0.59313(8) 0.0558(2) Uani d 1.00
O1 0.4164(2) 0.11530(10) 0.6152(2) 0.0483(6) Uani d 1.00
O2 0.2548(2) 0.13850(10) 0.9047(2) 0.0504(6) Uani d 1.00
O3 -0.0089(2) 0.0822(2) 0.7645(3) 0.0559(6) Uani d 1.00
O4 -0.1410(3) 0.1453(2) 0.4740(3) 0.0635(7) Uani d 1.00
O5 0.0252(2) 0.2144(2) 0.2810(3) 0.0569(7) Uani d 1.00
O6 0.2880(2) 0.26970(10) 0.4142(2) 0.0468(6) Uani d 1.00
O7 0.4314(4) 0.0512(2) 0.3179(3) 0.0793(9) Uani d 1.00
N1 0.9812(4) 0.6401(2) 1.3659(4) 0.0810(10) Uani d 1.00
N2 0.6704(4) 0.5307(2) 1.5893(3) 0.0730(10) Uani d 1.00
C1 0.4711(3) 0.1820(2) 0.8549(3) 0.0407(7) Uani d 1.00
C2 0.4587(3) 0.1779(2) 0.6915(3) 0.0400(7) Uani d 1.00
C3 0.4889(3) 0.2483(2) 0.6176(3) 0.0405(7) Uani d 1.00
C4 0.5461(3) 0.3100(2) 0.7019(3) 0.0425(7) Uani d 1.00
C5 0.5703(3) 0.3105(2) 0.8626(3) 0.0416(7) Uani d 1.00
C6 0.5248(3) 0.2467(2) 0.9354(3) 0.0430(7) Uani d 1.00
C7 0.6366(4) 0.4546(2) 1.2058(3) 0.0481(8) Uani d 1.00
C8 0.5903(3) 0.4021(2) 1.0962(3) 0.0461(8) Uani d 1.00
C9 0.6365(3) 0.3764(2) 0.9493(3) 0.0423(7) Uani d 1.00
C10 0.7345(4) 0.4127(2) 0.8852(3) 0.0489(8) Uani d 1.00
C11 0.8024(4) 0.4804(2) 0.9404(4) 0.0533(9) Uani d 1.00
C12 0.8098(4) 0.5202(2) 1.0784(4) 0.0524(9) Uani d 1.00
C13 0.7475(3) 0.5053(2) 1.2115(3) 0.0458(8) Uani d 1.00
C14 0.7887(4) 0.5456(2) 1.3488(4) 0.0490(8) Uani d 1.00
C15 0.8950(4) 0.5984(2) 1.3597(4) 0.0600(10) Uani d 1.00
C16 0.7241(4) 0.5375(2) 1.4831(4) 0.0554(9) Uani d 1.00
C17 0.4148(4) 0.1183(2) 0.9348(3) 0.0459(8) Uani d 1.00
C18 0.1869(4) 0.0807(2) 0.9713(4) 0.0585(10) Uani d 1.00
C19 0.0229(4) 0.1029(3) 0.9211(4) 0.0610(10) Uani d 1.00
C20 -0.1656(4) 0.0948(3) 0.7129(5) 0.0650(10) Uani d 1.00
C21 -0.1894(4) 0.0809(3) 0.5451(5) 0.0630(10) Uani d 1.00
C22 -0.1705(4) 0.1444(3) 0.3126(4) 0.0670(10) Uani d 1.00
C23 -0.1323(4) 0.2209(3) 0.2541(4) 0.0680(10) Uani d 1.00
C24 0.0703(4) 0.2860(2) 0.2300(4) 0.0620(10) Uani d 1.00
C25 0.2384(4) 0.2713(2) 0.2549(3) 0.0547(9) Uani d 1.00
C26 0.4486(3) 0.2542(2) 0.4474(3) 0.0446(8) Uani d 1.00
H4 0.5707 0.3543 0.6494 0.0514 Uiso calc 1.00
H6 0.5316 0.2480 1.0435 0.0513 Uiso calc 1.00
H7 0.5877 0.4588 1.2943 0.0581 Uiso calc 1.00
H7Ob 0.4697 0.0050 0.3343 0.0837 Uiso calc 1.00
H7Oa 0.4029 0.0786 0.4089 0.0837 Uiso calc 1.00
H8 0.5123 0.3769 1.1201 0.0549 Uiso calc 1.00
H10 0.7606 0.3889 0.7903 0.0579 Uiso calc 1.00
H11 0.8519 0.5020 0.8679 0.0643 Uiso calc 1.00
H12 0.8639 0.5641 1.0879 0.0643 Uiso calc 1.00
H17a 0.4485 0.1198 1.0426 0.0552 Uiso calc 1.00
H17b 0.4527 0.0628 0.8972 0.0552 Uiso calc 1.00
H18a 0.2240 0.0244 0.9369 0.0699 Uiso calc 1.00
H18b 0.2080 0.0825 1.0802 0.0699 Uiso calc 1.00
H19a -0.0121 0.1630 0.9365 0.0724 Uiso calc 1.00
H19b -0.0297 0.0746 0.9819 0.0724 Uiso calc 1.00
H20a -0.2099 0.0573 0.7649 0.0783 Uiso calc 1.00
H20b -0.2133 0.1516 0.7381 0.0783 Uiso calc 1.00
H21a -0.2918 0.0813 0.5074 0.0760 Uiso calc 1.00
H21b -0.1318 0.0267 0.5186 0.0760 Uiso calc 1.00
H22a -0.1105 0.0946 0.2725 0.0787 Uiso calc 1.00
H22b -0.2731 0.1421 0.2804 0.0787 Uiso calc 1.00
H23a -0.1806 0.2700 0.3087 0.0831 Uiso calc 1.00
H23b -0.1685 0.2283 0.1484 0.0831 Uiso calc 1.00
H24a 0.0307 0.2967 0.1250 0.0743 Uiso calc 1.00
H24b 0.0293 0.3357 0.2884 0.0743 Uiso calc 1.00
H25a 0.2717 0.3153 0.2084 0.0660 Uiso calc 1.00
H25b 0.2779 0.2190 0.2075 0.0660 Uiso calc 1.00
H26a 0.4926 0.2026 0.3994 0.0536 Uiso calc 1.00
H26b 0.4865 0.2989 0.4098 0.0536 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
K 0.387 1.066
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 2 -1
-1 3 -1
-1 3 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 K1 O2 1_555 1_555 1_555 68.37(6) no
O1 K1 O3 1_555 1_555 1_555 108.75(7) no
O1 K1 O4 1_555 1_555 1_555 140.33(8) no
O1 K1 O5 1_555 1_555 1_555 107.24(7) no
O1 K1 O6 1_555 1_555 1_555 66.87(6) no
O1 K1 N1 1_555 1_555 2_667 122.00(8) no
O1 K1 C2 1_555 1_555 1_555 25.04(7) no
O2 K1 O3 1_555 1_555 1_555 60.26(6) no
O2 K1 O4 1_555 1_555 1_555 120.40(7) no
O2 K1 O5 1_555 1_555 1_555 175.34(7) no
O2 K1 O6 1_555 1_555 1_555 118.61(6) no
O2 K1 N1 1_555 1_555 2_667 99.34(9) no
O2 K1 C2 1_555 1_555 1_555 61.16(7) no
O3 K1 O4 1_555 1_555 1_555 60.62(7) no
O3 K1 O5 1_555 1_555 1_555 121.16(7) no
O3 K1 O6 1_555 1_555 1_555 175.01(7) no
O3 K1 N1 1_555 1_555 2_667 112.37(9) no
O3 K1 C2 1_555 1_555 1_555 116.84(7) no
O4 K1 O5 1_555 1_555 1_555 61.81(7) no
O4 K1 O6 1_555 1_555 1_555 120.95(7) no
O4 K1 N1 1_555 1_555 2_667 95.86(9) no
O4 K1 C2 1_555 1_555 1_555 165.37(8) no
O5 K1 O6 1_555 1_555 1_555 59.54(6) no
O5 K1 N1 1_555 1_555 2_667 84.26(10) no
O5 K1 C2 1_555 1_555 1_555 115.57(7) no
O6 K1 N1 1_555 1_555 2_667 72.49(8) no
O6 K1 C2 1_555 1_555 1_555 60.30(7) no
N1 K1 C2 2_667 1_555 1_555 98.18(9) no
K1 O1 C2 1_555 1_555 1_555 95.2(2) no
K1 O2 C17 1_555 1_555 1_555 116.0(2) no
K1 O2 C18 1_555 1_555 1_555 114.1(2) no
C17 O2 C18 1_555 1_555 1_555 112.9(2) no
K1 O3 C19 1_555 1_555 1_555 108.1(2) no
K1 O3 C20 1_555 1_555 1_555 110.7(2) no
C19 O3 C20 1_555 1_555 1_555 112.6(3) no
K1 O4 C21 1_555 1_555 1_555 117.4(2) no
K1 O4 C22 1_555 1_555 1_555 115.3(2) no
C21 O4 C22 1_555 1_555 1_555 114.3(3) no
K1 O5 C23 1_555 1_555 1_555 109.4(2) no
K1 O5 C24 1_555 1_555 1_555 112.3(2) no
C23 O5 C24 1_555 1_555 1_555 112.8(3) no
K1 O6 C25 1_555 1_555 1_555 114.9(2) no
K1 O6 C26 1_555 1_555 1_555 118.0(2) no
C25 O6 C26 1_555 1_555 1_555 112.1(2) no
H7Ob O7 H7Oa 1_555 1_555 1_555 110.1(3) no
K1 N1 C15 2_667 1_555 1_555 116.2(3) no
C2 C1 C6 1_555 1_555 1_555 120.6(3) yes
C2 C1 C17 1_555 1_555 1_555 118.3(3) no
C6 C1 C17 1_555 1_555 1_555 121.0(3) no
K1 C2 O1 1_555 1_555 1_555 59.80(10) no
K1 C2 C1 1_555 1_555 1_555 103.3(2) no
K1 C2 C3 1_555 1_555 1_555 105.2(2) no
O1 C2 C1 1_555 1_555 1_555 121.2(3) yes
O1 C2 C3 1_555 1_555 1_555 122.2(2) yes
C1 C2 C3 1_555 1_555 1_555 116.5(3) yes
C2 C3 C4 1_555 1_555 1_555 120.6(3) yes
C2 C3 C26 1_555 1_555 1_555 117.8(3) no
C4 C3 C26 1_555 1_555 1_555 121.5(3) no
C3 C4 C5 1_555 1_555 1_555 122.6(3) yes
C3 C4 H4 1_555 1_555 1_555 118.8(3) no
C5 C4 H4 1_555 1_555 1_555 118.6(3) no
C4 C5 C6 1_555 1_555 1_555 116.7(3) yes
C4 C5 C9 1_555 1_555 1_555 121.1(3) yes
C6 C5 C9 1_555 1_555 1_555 122.2(3) yes
C1 C6 C5 1_555 1_555 1_555 122.3(3) yes
C1 C6 H6 1_555 1_555 1_555 118.9(3) no
C5 C6 H6 1_555 1_555 1_555 118.8(3) no
C8 C7 C13 1_555 1_555 1_555 130.8(3) yes
C8 C7 H7 1_555 1_555 1_555 114.6(3) no
C13 C7 H7 1_555 1_555 1_555 114.6(3) no
C7 C8 C9 1_555 1_555 1_555 132.3(3) yes
C7 C8 H8 1_555 1_555 1_555 114.0(3) no
C9 C8 H8 1_555 1_555 1_555 113.7(3) no
C5 C9 C8 1_555 1_555 1_555 118.0(3) yes
C5 C9 C10 1_555 1_555 1_555 119.1(3) yes
C8 C9 C10 1_555 1_555 1_555 122.9(3) yes
C9 C10 C11 1_555 1_555 1_555 129.2(3) yes
C9 C10 H10 1_555 1_555 1_555 115.6(3) no
C11 C10 H10 1_555 1_555 1_555 115.2(3) no
C10 C11 C12 1_555 1_555 1_555 131.3(3) yes
C10 C11 H11 1_555 1_555 1_555 114.5(3) no
C12 C11 H11 1_555 1_555 1_555 114.2(3) no
C11 C12 C13 1_555 1_555 1_555 129.3(3) yes
C11 C12 H12 1_555 1_555 1_555 115.2(3) no
C13 C12 H12 1_555 1_555 1_555 115.5(3) no
C7 C13 C12 1_555 1_555 1_555 121.9(3) yes
C7 C13 C14 1_555 1_555 1_555 118.9(3) yes
C12 C13 C14 1_555 1_555 1_555 119.0(3) yes
C13 C14 C15 1_555 1_555 1_555 121.2(3) yes
C13 C14 C16 1_555 1_555 1_555 121.8(3) yes
C15 C14 C16 1_555 1_555 1_555 116.9(3) yes
N1 C15 C14 1_555 1_555 1_555 178.7(4) yes
N2 C16 C14 1_555 1_555 1_555 178.9(4) yes
O2 C17 C1 1_555 1_555 1_555 107.2(2) no
O2 C17 H17a 1_555 1_555 1_555 110.9(3) no
O2 C17 H17b 1_555 1_555 1_555 110.7(3) no
C1 C17 H17a 1_555 1_555 1_555 110.3(3) no
C1 C17 H17b 1_555 1_555 1_555 110.0(3) no
H17a C17 H17b 1_555 1_555 1_555 107.8(3) no
O2 C18 C19 1_555 1_555 1_555 108.2(3) no
O2 C18 H18a 1_555 1_555 1_555 110.2(3) no
O2 C18 H18b 1_555 1_555 1_555 110.8(3) no
C19 C18 H18a 1_555 1_555 1_555 108.8(3) no
C19 C18 H18b 1_555 1_555 1_555 110.6(3) no
H18a C18 H18b 1_555 1_555 1_555 108.3(3) no
O3 C19 C18 1_555 1_555 1_555 109.9(3) no
O3 C19 H19a 1_555 1_555 1_555 109.4(3) no
O3 C19 H19b 1_555 1_555 1_555 110.4(3) no
C18 C19 H19a 1_555 1_555 1_555 109.3(3) no
C18 C19 H19b 1_555 1_555 1_555 110.9(3) no
H19a C19 H19b 1_555 1_555 1_555 106.8(4) no
O3 C20 C21 1_555 1_555 1_555 109.1(3) no
O3 C20 H20a 1_555 1_555 1_555 110.3(3) no
O3 C20 H20b 1_555 1_555 1_555 109.6(3) no
C21 C20 H20a 1_555 1_555 1_555 110.9(4) no
C21 C20 H20b 1_555 1_555 1_555 109.9(4) no
H20a C20 H20b 1_555 1_555 1_555 106.9(4) no
O4 C21 C20 1_555 1_555 1_555 108.3(3) no
O4 C21 H21a 1_555 1_555 1_555 109.8(3) no
O4 C21 H21b 1_555 1_555 1_555 109.2(3) no
C20 C21 H21a 1_555 1_555 1_555 112.0(4) no
C20 C21 H21b 1_555 1_555 1_555 110.1(4) no
H21a C21 H21b 1_555 1_555 1_555 107.5(4) no
O4 C22 C23 1_555 1_555 1_555 108.7(3) no
O4 C22 H22a 1_555 1_555 1_555 109.7(4) no
O4 C22 H22b 1_555 1_555 1_555 110.0(3) no
C23 C22 H22a 1_555 1_555 1_555 109.5(3) no
C23 C22 H22b 1_555 1_555 1_555 111.4(4) no
H22a C22 H22b 1_555 1_555 1_555 107.4(4) no
O5 C23 C22 1_555 1_555 1_555 109.5(3) no
O5 C23 H23a 1_555 1_555 1_555 109.3(3) no
O5 C23 H23b 1_555 1_555 1_555 110.7(3) no
C22 C23 H23a 1_555 1_555 1_555 108.6(4) no
C22 C23 H23b 1_555 1_555 1_555 111.1(4) no
H23a C23 H23b 1_555 1_555 1_555 107.5(4) no
O5 C24 C25 1_555 1_555 1_555 108.9(3) no
O5 C24 H24a 1_555 1_555 1_555 110.3(3) no
O5 C24 H24b 1_555 1_555 1_555 109.3(3) no
C25 C24 H24a 1_555 1_555 1_555 111.8(3) no
C25 C24 H24b 1_555 1_555 1_555 109.7(3) no
H24a C24 H24b 1_555 1_555 1_555 106.8(3) no
O6 C25 C24 1_555 1_555 1_555 108.7(3) no
O6 C25 H25a 1_555 1_555 1_555 110.1(3) no
O6 C25 H25b 1_555 1_555 1_555 110.6(3) no
C24 C25 H25a 1_555 1_555 1_555 110.3(3) no
C24 C25 H25b 1_555 1_555 1_555 109.1(3) no
H25a C25 H25b 1_555 1_555 1_555 108.0(3) no
O6 C26 C3 1_555 1_555 1_555 107.6(2) no
O6 C26 H26a 1_555 1_555 1_555 110.7(3) no
O6 C26 H26b 1_555 1_555 1_555 110.7(3) no
C3 C26 H26a 1_555 1_555 1_555 109.9(3) no
C3 C26 H26b 1_555 1_555 1_555 110.1(3) no
H26a C26 H26b 1_555 1_555 1_555 107.8(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O1 1_555 1_555 2.639(2) no
K1 O2 1_555 1_555 2.885(2) no
K1 O3 1_555 1_555 2.845(3) no
K1 O4 1_555 1_555 2.732(3) no
K1 O5 1_555 1_555 2.820(2) no
K1 O6 1_555 1_555 2.905(2) no
K1 N1 1_555 2_667 2.889(4) no
K1 C2 1_555 1_555 3.042(3) no
O1 C2 1_555 1_555 1.293(3) yes
O2 C17 1_555 1_555 1.436(4) no
O2 C18 1_555 1_555 1.419(3) no
O3 C19 1_555 1_555 1.413(4) no
O3 C20 1_555 1_555 1.431(4) no
O4 C21 1_555 1_555 1.420(4) no
O4 C22 1_555 1_555 1.412(4) no
O5 C23 1_555 1_555 1.425(4) no
O5 C24 1_555 1_555 1.423(4) no
O6 C25 1_555 1_555 1.416(3) no
O6 C26 1_555 1_555 1.442(4) no
O7 H7Ob 1_555 1_555 0.770 no
O7 H7Oa 1_555 1_555 0.946 no
N1 C15 1_555 1_555 1.141(5) yes
N2 C16 1_555 1_555 1.141(5) yes
C1 C2 1_555 1_555 1.431(4) yes
C1 C6 1_555 1_555 1.380(4) yes
C1 C17 1_555 1_555 1.491(4) no
C2 C3 1_555 1_555 1.433(4) yes
C3 C4 1_555 1_555 1.371(4) yes
C3 C26 1_555 1_555 1.498(4) no
C4 C5 1_555 1_555 1.405(4) yes
C4 H4 1_555 1_555 0.953 no
C5 C6 1_555 1_555 1.405(4) yes
C5 C9 1_555 1_555 1.474(4) yes
C6 H6 1_555 1_555 0.947 no
C7 C8 1_555 1_555 1.345(4) yes
C7 C13 1_555 1_555 1.436(4) yes
C7 H7 1_555 1_555 0.950 no
C8 C9 1_555 1_555 1.441(4) yes
C8 H8 1_555 1_555 0.950 no
C9 C10 1_555 1_555 1.372(4) yes
C10 C11 1_555 1_555 1.411(4) yes
C10 H10 1_555 1_555 0.949 no
C11 C12 1_555 1_555 1.354(4) yes
C11 H11 1_555 1_555 0.954 no
C12 C13 1_555 1_555 1.429(4) yes
C12 H12 1_555 1_555 0.946 no
C13 C14 1_555 1_555 1.395(4) yes
C14 C15 1_555 1_555 1.422(5) yes
C14 C16 1_555 1_555 1.423(4) yes
C17 H17a 1_555 1_555 0.960 no
C17 H17b 1_555 1_555 0.961 no
C18 C19 1_555 1_555 1.490(5) no
C18 H18a 1_555 1_555 0.960 no
C18 H18b 1_555 1_555 0.955 no
C19 H19a 1_555 1_555 0.971 no
C19 H19b 1_555 1_555 0.961 no
C20 C21 1_555 1_555 1.481(6) no
C20 H20a 1_555 1_555 0.963 no
C20 H20b 1_555 1_555 0.967 no
C21 H21a 1_555 1_555 0.956 no
C21 H21b 1_555 1_555 0.968 no
C22 C23 1_555 1_555 1.489(6) no
C22 H22a 1_555 1_555 0.966 no
C22 H22b 1_555 1_555 0.959 no
C23 H23a 1_555 1_555 0.975 no
C23 H23b 1_555 1_555 0.949 no
C24 C25 1_555 1_555 1.508(5) no
C24 H24a 1_555 1_555 0.956 no
C24 H24b 1_555 1_555 0.976 no
C25 H25a 1_555 1_555 0.961 no
C25 H25b 1_555 1_555 0.956 no
C26 H26a 1_555 1_555 0.961 no
C26 H26b 1_555 1_555 0.958 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
K1 O1 2.639(2) 1_555 1_555
K1 O2 2.885(2) 1_555 1_555
K1 O3 2.845(3) 1_555 1_555
K1 O4 2.732(3) 1_555 1_555
K1 O5 2.820(2) 1_555 1_555
K1 O6 2.905(2) 1_555 1_555
K1 N1 2.889(4) 1_555 2_667
K1 C2 3.042(3) 1_555 1_555
K1 C15 3.544(4) 1_555 2_667
K1 C19 3.548(4) 1_555 1_555
K1 C23 3.557(3) 1_555 1_555
K1 C22 3.571(4) 1_555 1_555
O1 O7 2.793(3) 1_555 1_555
O1 O7 2.819(3) 1_555 2_656
O5 C19 3.588(4) 1_555 1_554
O6 C16 3.204(4) 1_555 2_667
O6 C15 3.246(4) 1_555 2_667
O6 N2 3.342(4) 1_555 2_667
O6 N1 3.426(4) 1_555 2_667
O6 C14 3.589(4) 1_555 2_667
O7 C26 3.469(4) 1_555 1_555
O7 C18 3.523(4) 1_555 1_554
O7 C17 3.570(4) 1_555 1_554
N2 C10 3.218(4) 1_555 1_556
N2 C11 3.238(4) 1_555 1_556
N2 C26 3.450(5) 1_555 2_667
N2 C7 3.539(5) 1_555 2_668
C2 C20 3.437(4) 1_555 1_655
C4 C16 3.414(4) 1_555 2_667
C4 C14 3.460(4) 1_555 2_667
C7 C9 3.498(4) 1_555 2_667
C16 C26 3.496(4) 1_555 2_667