#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/24/2212491.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_2212491
loop_
_publ_author_name
'Noriko, Kasuga C.'
'Hiroshi, Kato'
'Masafumi, Kurihara'
'Masanori, Yumita'
'Kazuo, Yamaguchi'
_publ_section_title
;Dipotassium salt of a double-armed terephthalic acid derivative: dipotassium
 2,5-bis(2-{2-[2-(2-{2-[2-(2-hydroxyethoxy)phenoxy]ethoxy}phenoxy)ethoxy]phenoxy}methyl)terephthalate
 methanol tetrasolvate
;
_journal_coeditor_code           BT2272
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m924
_journal_page_last               m926
_journal_paper_doi               10.1107/S1600536807008239
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2K +, C58 H56 O18 2-, 4C H4 O'
_chemical_formula_moiety         '2(K +), C58 H56 O18 2-, 4(C H4 O)'
_chemical_formula_sum            'C62 H72 K2 O22'
_chemical_formula_weight         1247.40
_chemical_name_systematic
;
dipotassium 2,5-bis[(2-{2-[2-(2-{2-[2-(2-
hydroxyethoxy)phenoxy]ethoxy}phenoxy)ethoxy]phenoxy}methyl)terephthalate
methanol tetrasolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.589(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.199(4)
_cell_length_b                   19.874(4)
_cell_length_c                   15.386(5)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2972.9(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5390
_reflns_number_total             6682
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2272.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212491
_cod_database_fobs_code          2212491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C4 0.53371(16) 0.47564(8) 0.32001(10) 0.0183(3) Uani d D 1
C C5 0.51194(16) 0.48834(8) 0.41241(10) 0.0168(3) Uani d D 1
C C6 0.61518(16) 0.52112(8) 0.47928(11) 0.0174(3) Uani d . 1
H H6 0.6948 0.5359 0.4649 0.021 Uiso calc R 1
C C10 0.39370(16) 0.46688(8) 0.43350(10) 0.0171(3) Uani d . 1
C C11 0.26939(16) 0.43898(8) 0.36216(11) 0.0186(3) Uani d . 1
H H11A 0.1853 0.4514 0.3779 0.022 Uiso calc R 1
H H11B 0.2631 0.4594 0.3024 0.022 Uiso calc R 1
C C13 0.17254(16) 0.33943(8) 0.28420(10) 0.0183(3) Uani d . 1
C C14 0.05860(17) 0.37497(9) 0.23223(11) 0.0214(3) Uani d . 1
H H14 0.0495 0.4214 0.2441 0.026 Uiso calc R 1
C C15 -0.04245(18) 0.34315(10) 0.16278(12) 0.0281(4) Uani d . 1
H H15 -0.1199 0.3678 0.1273 0.034 Uiso calc R 1
C C16 -0.02996(19) 0.27608(10) 0.14574(12) 0.0294(4) Uani d . 1
H H16 -0.0998 0.2543 0.0990 0.035 Uiso calc R 1
C C17 0.08432(18) 0.23965(9) 0.19646(12) 0.0259(4) Uani d . 1
H H17 0.0924 0.1933 0.1839 0.031 Uiso calc R 1
C C18 0.18622(16) 0.27094(8) 0.26523(11) 0.0202(3) Uani d . 1
C C20 0.31863(18) 0.16960(9) 0.29730(12) 0.0246(4) Uani d . 1
H H20A 0.3188 0.1654 0.2332 0.030 Uiso calc R 1
H H20B 0.2399 0.1435 0.3044 0.030 Uiso calc R 1
C C21 0.45024(17) 0.14167(9) 0.35960(12) 0.0238(4) Uani d . 1
H H21A 0.4534 0.1486 0.4239 0.029 Uiso calc R 1
H H21B 0.4553 0.0927 0.3491 0.029 Uiso calc R 1
C C23 0.69082(17) 0.14235(9) 0.36907(11) 0.0216(4) Uani d . 1
C C24 0.70781(19) 0.07355(10) 0.37581(12) 0.0288(4) Uani d . 1
H H24 0.6296 0.0450 0.3634 0.035 Uiso calc R 1
C C25 0.8394(2) 0.04561(10) 0.40072(13) 0.0323(4) Uani d . 1
H H25 0.8507 -0.0018 0.4060 0.039 Uiso calc R 1
C C26 0.9532(2) 0.08677(10) 0.41764(12) 0.0313(4) Uani d . 1
H H26 1.0428 0.0677 0.4357 0.038 Uiso calc R 1
C C27 0.93712(18) 0.15591(10) 0.40841(12) 0.0278(4) Uani d . 1
H H27 1.0157 0.1840 0.4185 0.033 Uiso calc R 1
C C28 0.80696(18) 0.18431(9) 0.38452(11) 0.0221(4) Uani d . 1
C C30 0.89521(18) 0.29588(9) 0.38044(13) 0.0261(4) Uani d . 1
H H30A 0.9403 0.2843 0.3338 0.031 Uiso calc R 1
H H30B 0.9638 0.2919 0.4415 0.031 Uiso calc R 1
C C31 0.83869(18) 0.36578(9) 0.36574(12) 0.0249(4) Uani d . 1
H H31A 0.9137 0.3978 0.3674 0.030 Uiso calc R 1
H H31B 0.7692 0.3689 0.3050 0.030 Uiso calc R 1
C C33 0.86058(17) 0.39870(8) 0.52102(11) 0.0198(3) Uani d . 1
C C34 0.99266(17) 0.42397(9) 0.54083(12) 0.0245(4) Uani d . 1
H H34 1.0349 0.4281 0.4939 0.029 Uiso calc R 1
C C35 1.06407(17) 0.44340(9) 0.62997(12) 0.0260(4) Uani d . 1
H H35 1.1547 0.4609 0.6435 0.031 Uiso calc R 1
C C36 1.00309(17) 0.43712(9) 0.69803(12) 0.0246(4) Uani d . 1
H H36 1.0507 0.4516 0.7581 0.030 Uiso calc R 1
C C37 0.87179(17) 0.40959(9) 0.67921(12) 0.0229(4) Uani d . 1
H H37 0.8312 0.4042 0.7268 0.027 Uiso calc R 1
C C38 0.80070(16) 0.39014(8) 0.59162(11) 0.0197(3) Uani d . 1
C C40 0.61937(19) 0.34039(9) 0.63854(12) 0.0269(4) Uani d . 1
H H40A 0.5970 0.3797 0.6710 0.032 Uiso calc R 1
H H40B 0.6884 0.3124 0.6829 0.032 Uiso calc R 1
C C41 0.4927(2) 0.30022(11) 0.59483(14) 0.0345(5) Uani d . 1
H H41A 0.4522 0.2844 0.6421 0.041 Uiso calc R 1
H H41B 0.4239 0.3290 0.5515 0.041 Uiso calc R 1
C C44 0.2953(2) 0.36317(14) 0.07751(16) 0.0509(6) Uani d . 1
H H44A 0.2734 0.3348 0.0229 0.061 Uiso calc R 1
H H44B 0.2729 0.4101 0.0597 0.061 Uiso calc R 1
H H44C 0.2413 0.3483 0.1169 0.061 Uiso calc R 1
C C45 0.6624(3) 0.47043(18) 0.09032(18) 0.0732(9) Uani d . 1
H H45A 0.6214 0.4255 0.0870 0.088 Uiso calc R 1
H H45B 0.7195 0.4726 0.0494 0.088 Uiso calc R 1
H H45C 0.5892 0.5042 0.0719 0.088 Uiso calc R 1
K K1 0.53871(4) 0.310178(18) 0.39454(2) 0.02173(12) Uani d . 1
O O2 0.49001(13) 0.42038(6) 0.28225(8) 0.0262(3) Uani d . 1
O O3 0.59570(12) 0.51969(6) 0.29043(8) 0.0263(3) Uani d . 1
O O12 0.27586(11) 0.36700(6) 0.35507(8) 0.0195(3) Uani d . 1
O O19 0.30345(12) 0.23902(6) 0.31797(8) 0.0240(3) Uani d . 1
O O22 0.56510(12) 0.17546(6) 0.34187(8) 0.0230(3) Uani d . 1
O O29 0.78066(12) 0.25172(6) 0.37330(9) 0.0264(3) Uani d . 1
O O32 0.77639(12) 0.38338(6) 0.43514(8) 0.0224(3) Uani d . 1
O O39 0.67183(12) 0.36219(6) 0.56629(8) 0.0227(3) Uani d . 1
O O42 0.52427(17) 0.24415(7) 0.54784(9) 0.0422(4) Uani d . 1
H H42 0.5133 0.2085 0.5741 0.051 Uiso calc R 1
O O43 0.43434(19) 0.35785(12) 0.12434(13) 0.0855(8) Uani d . 1
H H43 0.4524 0.3808 0.1723 0.103 Uiso calc R 1
O O46 0.73852(17) 0.48241(11) 0.17403(12) 0.0649(6) Uani d . 1
H H46 0.6876 0.4908 0.2066 0.078 Uiso calc R 1
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'
K K 0.2009 0.2494 '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'
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_3
_geom_angle
O3 C4 O2 . . 126.38(15)
O3 C4 C5 . . 117.26(14)
O2 C4 C5 . . 116.33(14)
C6 C5 C10 . . 118.77(15)
C6 C5 C4 . . 118.42(14)
C10 C5 C4 . . 122.79(14)
C5 C6 C10 . 3_666 122.52(15)
C5 C6 H6 . . 118.7
C10 C6 H6 3_666 . 118.7
C6 C10 C5 3_666 . 118.71(14)
C6 C10 C11 3_666 . 118.60(14)
C5 C10 C11 . . 122.27(14)
O12 C11 C10 . . 111.90(12)
O12 C11 H11A . . 109.2
C10 C11 H11A . . 109.2
O12 C11 H11B . . 109.2
C10 C11 H11B . . 109.2
H11A C11 H11B . . 107.9
O12 C13 C14 . . 124.01(15)
O12 C13 C18 . . 116.60(14)
C14 C13 C18 . . 119.39(14)
C13 C14 C15 . . 120.50(16)
C13 C14 H14 . . 119.7
C15 C14 H14 . . 119.7
C16 C15 C14 . . 119.88(16)
C16 C15 H15 . . 120.1
C14 C15 H15 . . 120.1
C15 C16 C17 . . 120.53(16)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C18 C17 C16 . . 120.11(16)
C18 C17 H17 . . 119.9
C16 C17 H17 . . 119.9
O19 C18 C17 . . 123.99(15)
O19 C18 C13 . . 116.44(13)
C17 C18 C13 . . 119.57(15)
O19 C20 C21 . . 110.47(14)
O19 C20 H20A . . 109.6
C21 C20 H20A . . 109.6
O19 C20 H20B . . 109.6
C21 C20 H20B . . 109.6
H20A C20 H20B . . 108.1
O22 C21 C20 . . 109.09(14)
O22 C21 H21A . . 109.9
C20 C21 H21A . . 109.9
O22 C21 H21B . . 109.9
C20 C21 H21B . . 109.9
H21A C21 H21B . . 108.3
C24 C23 O22 . . 125.21(15)
C24 C23 C28 . . 119.62(16)
O22 C23 C28 . . 115.03(15)
C23 C24 C25 . . 120.28(18)
C23 C24 H24 . . 119.9
C25 C24 H24 . . 119.9
C26 C25 C24 . . 120.05(18)
C26 C25 H25 . . 120.0
C24 C25 H25 . . 120.0
C25 C26 C27 . . 120.15(17)
C25 C26 H26 . . 119.9
C27 C26 H26 . . 119.9
C28 C27 C26 . . 120.32(17)
C28 C27 H27 . . 119.8
C26 C27 H27 . . 119.8
O29 C28 C27 . . 124.63(16)
O29 C28 C23 . . 115.84(15)
C27 C28 C23 . . 119.53(16)
O29 C30 C31 . . 106.75(14)
O29 C30 H30A . . 110.4
C31 C30 H30A . . 110.4
O29 C30 H30B . . 110.4
C31 C30 H30B . . 110.4
H30A C30 H30B . . 108.6
O32 C31 C30 . . 110.48(14)
O32 C31 K1 . . 50.78(7)
C30 C31 K1 . . 89.97(10)
O32 C31 H31A . . 109.6
C30 C31 H31A . . 109.6
O32 C31 H31B . . 109.6
C30 C31 H31B . . 109.6
H31A C31 H31B . . 108.1
O32 C33 C34 . . 125.19(15)
O32 C33 C38 . . 115.09(14)
C34 C33 C38 . . 119.64(15)
C33 C34 C35 . . 120.02(16)
C33 C34 H34 . . 120.0
C35 C34 H34 . . 120.0
C36 C35 C34 . . 120.00(16)
C36 C35 H35 . . 120.0
C34 C35 H35 . . 120.0
C35 C36 C37 . . 120.30(16)
C35 C36 H36 . . 119.9
C37 C36 H36 . . 119.9
C38 C37 C36 . . 120.11(16)
C38 C37 H37 . . 119.9
C36 C37 H37 . . 119.9
O39 C38 C37 . . 124.58(15)
O39 C38 C33 . . 115.58(14)
C37 C38 C33 . . 119.84(15)
O39 C40 C41 . . 106.62(14)
O39 C40 H40A . . 110.4
C41 C40 H40A . . 110.4
O39 C40 H40B . . 110.4
C41 C40 H40B . . 110.4
H40A C40 H40B . . 108.6
O42 C41 C40 . . 110.51(16)
O42 C41 K1 . . 56.33(9)
C40 C41 K1 . . 92.34(10)
O42 C41 H41A . . 109.5
C40 C41 H41A . . 109.5
K1 C41 H41A . . 157.7
O42 C41 H41B . . 109.5
C40 C41 H41B . . 109.5
K1 C41 H41B . . 66.7
H41A C41 H41B . . 108.1
O43 C44 H44A . . 109.5
O43 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
O43 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
O46 C45 H45A . . 109.5
O46 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
O46 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
O19 K1 O32 . . 168.17(4)
O19 K1 O2 . . 100.02(4)
O32 K1 O2 . . 72.41(4)
O19 K1 O42 . . 81.63(4)
O32 K1 O42 . . 109.43(4)
O2 K1 O42 . . 151.43(4)
O19 K1 O39 . . 135.79(4)
O32 K1 O39 . . 55.94(3)
O2 K1 O39 . . 104.21(4)
O42 K1 O39 . . 59.86(4)
O19 K1 O12 . . 57.04(4)
O32 K1 O12 . . 124.03(4)
O2 K1 O12 . . 64.01(4)
O42 K1 O12 . . 94.75(4)
O39 K1 O12 . . 102.52(4)
O19 K1 O22 . . 62.20(4)
O32 K1 O22 . . 114.46(4)
O2 K1 O22 . . 126.13(4)
O42 K1 O22 . . 80.11(4)
O39 K1 O22 . . 124.19(4)
O12 K1 O22 . . 119.10(3)
O19 K1 O29 . . 114.87(4)
O32 K1 O29 . . 60.10(4)
O2 K1 O29 . . 104.66(4)
O42 K1 O29 . . 100.25(5)
O39 K1 O29 . . 94.01(4)
O12 K1 O29 . . 161.76(4)
O22 K1 O29 . . 54.44(3)
C4 O2 K1 . . 115.77(10)
C13 O12 C11 . . 114.41(12)
C13 O12 K1 . . 117.60(9)
C11 O12 K1 . . 116.59(8)
C18 O19 C20 . . 116.37(12)
C18 O19 K1 . . 120.56(10)
C20 O19 K1 . . 117.04(9)
C23 O22 C21 . . 116.74(13)
C23 O22 K1 . . 121.36(10)
C21 O22 K1 . . 103.44(9)
C28 O29 C30 . . 117.67(13)
C28 O29 K1 . . 122.12(10)
C30 O29 K1 . . 117.15(10)
C33 O32 C31 . . 118.60(13)
C33 O32 K1 . . 126.22(9)
C31 O32 K1 . . 105.11(9)
C38 O39 C40 . . 116.81(13)
C38 O39 K1 . . 124.89(9)
C40 O39 K1 . . 115.71(9)
C41 O42 K1 . . 98.18(11)
C41 O42 H42 . . 109.5
K1 O42 H42 . . 150.2
C44 O43 H43 . . 109.5
C45 O46 H46 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C4 O3 . 1.244(2) ?
C4 O2 . 1.259(2) ?
C4 C5 . 1.525(2) ?
C5 C6 . 1.392(2) ?
C5 C10 . 1.406(2) ?
C6 C10 3_666 1.393(2) ?
C6 H6 . 0.9500 ?
C10 C6 3_666 1.393(2) ?
C10 C11 . 1.510(2) ?
C11 O12 . 1.4376(19) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C13 O12 . 1.3803(18) ?
C13 C14 . 1.388(2) ?
C13 C18 . 1.408(2) ?
C14 C15 . 1.392(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.372(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.394(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.386(2) ?
C17 H17 . 0.9500 ?
C18 O19 . 1.380(2) ?
C20 O19 . 1.435(2) ?
C20 C21 . 1.500(2) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 O22 . 1.446(2) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C23 C24 . 1.378(3) ?
C23 O22 . 1.389(2) ?
C23 C28 . 1.409(2) ?
C24 C25 . 1.395(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.378(3) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.386(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.386(2) ?
C27 H27 . 0.9500 ?
C28 O29 . 1.367(2) ?
C30 O29 . 1.439(2) ?
C30 C31 . 1.495(3) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 O32 . 1.441(2) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C33 O32 . 1.375(2) ?
C33 C34 . 1.383(2) ?
C33 C38 . 1.408(2) ?
C34 C35 . 1.399(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.376(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.394(2) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.379(2) ?
C37 H37 . 0.9500 ?
C38 O39 . 1.371(2) ?
C40 O39 . 1.438(2) ?
C40 C41 . 1.495(3) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 O42 . 1.418(3) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C44 O43 . 1.387(3) ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 O46 . 1.309(3) ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
K1 O19 . 2.7271(14) yes
K1 O32 . 2.7328(14) yes
K1 O2 . 2.7404(14) yes
K1 O42 . 2.7416(16) yes
K1 O39 . 2.7796(14) yes
K1 O12 . 2.8012(15) yes
K1 O22 . 2.8336(14) yes
K1 O29 . 2.8343(15) yes
O42 H42 . 0.8400 ?
O43 H43 . 0.8400 ?
O46 H46 . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O42 H42 O43 4_566 0.84 1.83 2.644(2) 161.6
O46 H46 O3 . 0.84 1.90 2.730(2) 170.6
O43 H43 O2 . 0.84 1.80 2.634(2) 172.9
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 C4 C5 C6 . . -36.1(2)
O2 C4 C5 C6 . . 142.04(15)
O3 C4 C5 C10 . . 145.50(16)
O2 C4 C5 C10 . . -36.4(2)
C10 C5 C6 C10 . 3_666 0.4(3)
C4 C5 C6 C10 . 3_666 -178.03(14)
C6 C5 C10 C6 . 3_666 -0.4(2)
C4 C5 C10 C6 . 3_666 177.98(14)
C6 C5 C10 C11 . . 172.09(14)
C4 C5 C10 C11 . . -9.5(2)
C6 C10 C11 O12 3_666 . -95.83(17)
C5 C10 C11 O12 . . 91.66(18)
O12 C13 C14 C15 . . -178.91(15)
C18 C13 C14 C15 . . 0.9(2)
C13 C14 C15 C16 . . 0.3(3)
C14 C15 C16 C17 . . -1.0(3)
C15 C16 C17 C18 . . 0.4(3)
C16 C17 C18 O19 . . -179.16(16)
C16 C17 C18 C13 . . 0.8(3)
O12 C13 C18 O19 . . -1.7(2)
C14 C13 C18 O19 . . 178.49(14)
O12 C13 C18 C17 . . 178.34(15)
C14 C13 C18 C17 . . -1.5(2)
O19 C20 C21 O22 . . -65.20(18)
O22 C23 C24 C25 . . 177.63(16)
C28 C23 C24 C25 . . 2.1(3)
C23 C24 C25 C26 . . -0.8(3)
C24 C25 C26 C27 . . -1.1(3)
C25 C26 C27 C28 . . 1.7(3)
C26 C27 C28 O29 . . -179.62(16)
C26 C27 C28 C23 . . -0.4(3)
C24 C23 C28 O29 . . 177.77(14)
O22 C23 C28 O29 . . 1.8(2)
C24 C23 C28 C27 . . -1.5(2)
O22 C23 C28 C27 . . -177.47(14)
O29 C30 C31 O32 . . 61.66(18)
O32 C33 C34 C35 . . 174.20(16)
C38 C33 C34 C35 . . -2.5(3)
C33 C34 C35 C36 . . 0.3(3)
C34 C35 C36 C37 . . 1.9(3)
C35 C36 C37 C38 . . -1.7(3)
C36 C37 C38 O39 . . 179.51(15)
C36 C37 C38 C33 . . -0.6(2)
O32 C33 C38 O39 . . 5.6(2)
C34 C33 C38 O39 . . -177.36(15)
O32 C33 C38 C37 . . -174.36(15)
C34 C33 C38 C37 . . 2.7(2)
O39 C40 C41 O42 . . 59.7(2)
C17 C18 O19 C20 . . 1.2(2)
C13 C18 O19 C20 . . -178.74(14)
C21 C20 O19 C18 . . 179.87(14)
C24 C23 O22 C21 . . 28.1(2)
C28 C23 O22 C21 . . -156.22(15)
C20 C21 O22 C23 . . -158.86(14)
C27 C28 O29 C30 . . 4.6(2)
C23 C28 O29 C30 . . -174.61(15)
C31 C30 O29 C28 . . -179.91(13)
C34 C33 O32 C31 . . 26.4(2)
C38 C33 O32 C31 . . -156.73(14)
C30 C31 O32 C33 . . 75.39(18)
C37 C38 O39 C40 . . -12.2(2)
C33 C38 O39 C40 . . 167.89(15)
C41 C40 O39 C38 . . -169.11(15)
