#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/42/2204278.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_2204278
loop_
_publ_author_name
'Clegg, William'
'Liddle, Stephen T.'
_publ_section_title
;
 (Dibenzo-18-crown-6)(2-phenylamidopyridine)potassium(I)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_page_last               m1497
_journal_paper_doi               10.1107/S1600536804023360
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[K (C11 H9 N2) (C20 H24 O6)]'
_chemical_formula_moiety         'C31 H33 K N2 O6'
_chemical_formula_sum            'C31 H33 K N2 O6'
_chemical_formula_weight         568.69
_chemical_name_systematic
;
(Dibenzo-18-crown-6)(2-phenylamidopyridine)potassium(I)
;
_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                 117.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.950(2)
_cell_length_b                   10.3120(9)
_cell_length_c                   22.8660(19)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.54
_cell_volume                     5631.2(8)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21735
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0525P)²+1.0053P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                4349
_reflns_number_total             6673
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6525.cif
_cod_data_source_block           I
_cod_original_cell_volume        5631.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204278
_cod_database_fobs_code          2204278
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_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
_atom_site_type_symbol
K 0.147063(16) 0.53950(4) 0.039410(19) 0.03171(12) Uani d . 1 K
N1 0.10174(7) 0.75945(17) -0.04426(8) 0.0419(4) Uani d . 1 N
N2 0.10649(7) 0.77716(16) 0.05777(8) 0.0403(4) Uani d . 1 N
C1 0.08226(8) 0.8005(2) -0.10619(10) 0.0439(5) Uani d . 1 C
H1A 0.0922 0.7509 -0.1342 0.053 Uiso calc R 1 H
C2 0.04928(9) 0.9074(2) -0.13350(11) 0.0484(5) Uani d . 1 C
H2A 0.0370 0.9316 -0.1782 0.058 Uiso calc R 1 H
C3 0.03478(8) 0.9785(2) -0.09186(10) 0.0440(5) Uani d . 1 C
H3A 0.0111 1.0520 -0.1083 0.053 Uiso calc R 1 H
C4 0.05458(8) 0.94262(19) -0.02746(10) 0.0371(5) Uani d . 1 C
H4A 0.0457 0.9935 0.0011 0.045 Uiso calc R 1 H
C5 0.08864(7) 0.82902(19) -0.00237(10) 0.0338(4) Uani d . 1 C
C6 0.10561(7) 0.84335(19) 0.10993(9) 0.0359(4) Uani d . 1 C
C7 0.09463(8) 0.7730(2) 0.15545(10) 0.0396(5) Uani d . 1 C
H7A 0.0857 0.6834 0.1477 0.048 Uiso calc R 1 H
C8 0.09632(9) 0.8296(2) 0.21069(10) 0.0507(6) Uani d . 1 C
H8A 0.0882 0.7790 0.2399 0.061 Uiso calc R 1 H
C9 0.10969(9) 0.9589(3) 0.22430(11) 0.0555(6) Uani d . 1 C
H9A 0.1106 0.9980 0.2624 0.067 Uiso calc R 1 H
C10 0.12162(8) 1.0302(2) 0.18134(11) 0.0498(6) Uani d . 1 C
H10A 0.1314 1.1191 0.1904 0.060 Uiso calc R 1 H
C11 0.11964(8) 0.9746(2) 0.12542(11) 0.0421(5) Uani d . 1 C
H11A 0.1279 1.0263 0.0967 0.051 Uiso calc R 1 H
O1 0.25742(5) 0.59682(12) 0.13446(6) 0.0334(3) Uani d . 1 O
O2 0.23595(5) 0.52324(13) 0.00460(6) 0.0345(3) Uani d . 1 O
O3 0.14500(5) 0.39465(12) -0.06794(6) 0.0329(3) Uani d . 1 O
O4 0.05117(5) 0.41353(14) -0.04173(6) 0.0413(3) Uani d . 1 O
O5 0.09313(5) 0.38149(12) 0.09450(6) 0.0330(3) Uani d . 1 O
O6 0.18057(5) 0.51384(12) 0.17537(6) 0.0328(3) Uani d . 1 O
C12 0.27351(9) 0.6723(2) 0.09390(10) 0.0421(5) Uani d . 1 C
H12A 0.3068 0.7252 0.1218 0.051 Uiso calc R 1 H
H12B 0.2427 0.7317 0.0661 0.051 Uiso calc R 1 H
C13 0.28664(8) 0.5838(2) 0.05116(9) 0.0398(5) Uani d . 1 C
H13A 0.3033 0.6337 0.0277 0.048 Uiso calc R 1 H
H13B 0.3139 0.5171 0.0786 0.048 Uiso calc R 1 H
C14 0.24077(8) 0.42932(18) -0.03513(9) 0.0311(4) Uani d . 1 C
C15 0.28920(8) 0.4022(2) -0.03978(10) 0.0409(5) Uani d . 1 C
H15A 0.3222 0.4512 -0.0148 0.049 Uiso calc R 1 H
C16 0.28944(9) 0.3031(2) -0.08100(10) 0.0432(5) Uani d . 1 C
H16A 0.3228 0.2848 -0.0839 0.052 Uiso calc R 1 H
C17 0.24219(9) 0.2317(2) -0.11733(10) 0.0409(5) Uani d . 1 C
H17A 0.2428 0.1635 -0.1449 0.049 Uiso calc R 1 H
C18 0.19340(8) 0.25955(18) -0.11352(9) 0.0360(4) Uani d . 1 C
H18A 0.1605 0.2104 -0.1388 0.043 Uiso calc R 1 H
C19 0.19227(7) 0.35806(18) -0.07329(8) 0.0301(4) Uani d . 1 C
C20 0.09366(8) 0.3299(2) -0.10991(9) 0.0391(5) Uani d . 1 C
H20A 0.0949 0.2391 -0.0952 0.047 Uiso calc R 1 H
H20B 0.0879 0.3290 -0.1559 0.047 Uiso calc R 1 H
C21 0.04672(8) 0.4021(2) -0.10602(9) 0.0440(5) Uani d . 1 C
H21A 0.0447 0.4904 -0.1240 0.053 Uiso calc R 1 H
H21B 0.0111 0.3578 -0.1348 0.053 Uiso calc R 1 H
C22 0.04578(9) 0.2961(2) -0.01491(9) 0.0436(5) Uani d . 1 C
H22A 0.0786 0.2404 -0.0053 0.052 Uiso calc R 1 H
H22B 0.0118 0.2502 -0.0471 0.052 Uiso calc R 1 H
C23 0.04172(8) 0.3205(2) 0.04790(9) 0.0379(5) Uani d . 1 C
H23A 0.0095 0.3778 0.0389 0.046 Uiso calc R 1 H
H23B 0.0363 0.2377 0.0661 0.046 Uiso calc R 1 H
C24 0.10019(7) 0.39557(17) 0.15784(9) 0.0285(4) Uani d . 1 C
C25 0.06357(8) 0.34800(19) 0.17935(9) 0.0359(4) Uani d . 1 C
H25A 0.0306 0.3037 0.1495 0.043 Uiso calc R 1 H
C26 0.07504(8) 0.3650(2) 0.24480(10) 0.0413(5) Uani d . 1 C
H26A 0.0496 0.3328 0.2593 0.050 Uiso calc R 1 H
C27 0.12269(8) 0.42753(19) 0.28840(10) 0.0381(5) Uani d . 1 C
H27A 0.1304 0.4374 0.3331 0.046 Uiso calc R 1 H
C28 0.15986(8) 0.47670(18) 0.26747(9) 0.0325(4) Uani d . 1 C
H28A 0.1931 0.5193 0.2980 0.039 Uiso calc R 1 H
C29 0.14839(7) 0.46343(17) 0.20197(9) 0.0279(4) Uani d . 1 C
C30 0.22798(8) 0.5921(2) 0.21820(9) 0.0378(5) Uani d . 1 C
H30A 0.2598 0.5357 0.2466 0.045 Uiso calc R 1 H
H30B 0.2181 0.6465 0.2470 0.045 Uiso calc R 1 H
C31 0.24386(8) 0.67620(19) 0.17617(9) 0.0378(5) Uani d . 1 C
H31A 0.2123 0.7344 0.1489 0.045 Uiso calc R 1 H
H31B 0.2765 0.7305 0.2046 0.045 Uiso calc R 1 H
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_publ_flag
N1 K N2 47.72(5) yes
N1 K O1 108.77(4) ?
N1 K O2 90.77(4) ?
N1 K O3 90.44(4) ?
N1 K O4 86.90(5) ?
N1 K O5 127.32(4) ?
N1 K O6 129.29(4) ?
N2 K O1 92.68(4) ?
N2 K O2 122.03(4) ?
N2 K O3 137.39(5) ?
N2 K O4 101.98(5) ?
N2 K O5 96.91(4) ?
N2 K O6 82.20(4) ?
O1 K O2 60.36(4) yes
O1 K O3 111.51(4) ?
O1 K O4 163.51(4) ?
O1 K O5 110.67(4) ?
O1 K O6 58.97(3) yes
O2 K O3 54.13(3) yes
O2 K O4 115.92(4) ?
O2 K O5 139.28(4) ?
O2 K O6 114.84(4) ?
O3 K O4 61.85(4) yes
O3 K O5 105.76(4) ?
O3 K O6 140.22(4) ?
O4 K O5 60.48(4) yes
O4 K O6 115.21(4) ?
O5 K O6 54.89(3) yes
K N1 C1 143.34(14) yes
K N1 C5 96.70(12) yes
C1 N1 C5 118.40(18) yes
K N2 C5 100.10(11) yes
K N2 C6 136.59(12) yes
C5 N2 C6 123.11(16) yes
N1 C1 H1A 116.8 ?
N1 C1 C2 126.4(2) ?
H1A C1 C2 116.8 ?
C1 C2 H2A 122.0 ?
C1 C2 C3 116.1(2) ?
H2A C2 C3 122.0 ?
C2 C3 H3A 119.9 ?
C2 C3 C4 120.1(2) ?
H3A C3 C4 119.9 ?
C3 C4 H4A 119.6 ?
C3 C4 C5 120.73(19) ?
H4A C4 C5 119.6 ?
N1 C5 N2 115.03(17) yes
N1 C5 C4 118.25(18) ?
N2 C5 C4 126.56(17) ?
N2 C6 C7 118.44(18) ?
N2 C6 C11 125.59(18) ?
C7 C6 C11 115.73(18) ?
C6 C7 H7A 118.9 ?
C6 C7 C8 122.2(2) ?
H7A C7 C8 118.9 ?
C7 C8 H8A 119.6 ?
C7 C8 C9 120.8(2) ?
H8A C8 C9 119.6 ?
C8 C9 H9A 120.7 ?
C8 C9 C10 118.5(2) ?
H9A C9 C10 120.7 ?
C9 C10 H10A 119.4 ?
C9 C10 C11 121.1(2) ?
H10A C10 C11 119.4 ?
C6 C11 C10 121.6(2) ?
C6 C11 H11A 119.2 ?
C10 C11 H11A 119.2 ?
K O1 C12 98.25(10) ?
K O1 C31 97.49(9) ?
C12 O1 C31 111.80(14) ?
K O2 C13 113.71(10) ?
K O2 C14 125.00(10) ?
C13 O2 C14 116.73(14) ?
K O3 C19 124.46(10) ?
K O3 C20 116.65(10) ?
C19 O3 C20 117.11(14) ?
K O4 C21 110.08(10) ?
K O4 C22 112.03(11) ?
C21 O4 C22 113.97(16) ?
K O5 C23 115.88(10) ?
K O5 C24 123.80(10) ?
C23 O5 C24 116.09(13) ?
K O6 C29 125.40(10) ?
K O6 C30 115.23(10) ?
C29 O6 C30 117.00(13) ?
O1 C12 H12A 109.9 ?
O1 C12 H12B 109.9 ?
O1 C12 C13 109.13(16) ?
H12A C12 H12B 108.3 ?
H12A C12 C13 109.9 ?
H12B C12 C13 109.9 ?
O2 C13 C12 108.66(15) ?
O2 C13 H13A 110.0 ?
O2 C13 H13B 110.0 ?
C12 C13 H13A 110.0 ?
C12 C13 H13B 110.0 ?
H13A C13 H13B 108.3 ?
O2 C14 C15 125.02(17) ?
O2 C14 C19 115.82(15) ?
C15 C14 C19 119.16(18) ?
C14 C15 H15A 120.0 ?
C14 C15 C16 120.02(19) ?
H15A C15 C16 120.0 ?
C15 C16 H16A 119.6 ?
C15 C16 C17 120.71(18) ?
H16A C16 C17 119.6 ?
C16 C17 H17A 120.2 ?
C16 C17 C18 119.5(2) ?
H17A C17 C18 120.2 ?
C17 C18 H18A 119.7 ?
C17 C18 C19 120.58(19) ?
H18A C18 C19 119.7 ?
O3 C19 C14 115.69(16) ?
O3 C19 C18 124.32(17) ?
C14 C19 C18 119.99(17) ?
O3 C20 H20A 110.1 ?
O3 C20 H20B 110.1 ?
O3 C20 C21 107.87(15) ?
H20A C20 H20B 108.4 ?
H20A C20 C21 110.1 ?
H20B C20 C21 110.1 ?
O4 C21 C20 115.52(17) ?
O4 C21 H21A 108.4 ?
O4 C21 H21B 108.4 ?
C20 C21 H21A 108.4 ?
C20 C21 H21B 108.4 ?
H21A C21 H21B 107.5 ?
O4 C22 H22A 109.7 ?
O4 C22 H22B 109.7 ?
O4 C22 C23 109.93(16) ?
H22A C22 H22B 108.2 ?
H22A C22 C23 109.7 ?
H22B C22 C23 109.7 ?
O5 C23 C22 107.88(14) ?
O5 C23 H23A 110.1 ?
O5 C23 H23B 110.1 ?
C22 C23 H23A 110.1 ?
C22 C23 H23B 110.1 ?
H23A C23 H23B 108.4 ?
O5 C24 C25 124.30(16) ?
O5 C24 C29 115.98(14) ?
C25 C24 C29 119.73(16) ?
C24 C25 H25A 120.0 ?
C24 C25 C26 119.94(18) ?
H25A C25 C26 120.0 ?
C25 C26 H26A 119.7 ?
C25 C26 C27 120.56(18) ?
H26A C26 C27 119.7 ?
C26 C27 H27A 119.9 ?
C26 C27 C28 120.25(18) ?
H27A C27 C28 119.9 ?
C27 C28 H28A 120.0 ?
C27 C28 C29 119.95(18) ?
H28A C28 C29 120.0 ?
O6 C29 C24 115.71(15) ?
O6 C29 C28 124.77(16) ?
C24 C29 C28 119.51(16) ?
O6 C30 H30A 110.0 ?
O6 C30 H30B 110.0 ?
O6 C30 C31 108.36(14) ?
H30A C30 H30B 108.4 ?
H30A C30 C31 110.0 ?
H30B C30 C31 110.0 ?
O1 C31 C30 109.54(16) ?
O1 C31 H31A 109.8 ?
O1 C31 H31B 109.8 ?
C30 C31 H31A 109.8 ?
C30 C31 H31B 109.8 ?
H31A C31 H31B 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
K N1 2.8515(18) yes
K N2 2.7935(16) yes
K O1 2.8156(13) yes
K O2 2.8578(12) yes
K O3 2.8519(12) yes
K O4 2.7138(13) yes
K O5 2.8374(12) yes
K O6 2.8194(12) yes
N1 C1 1.331(3) yes
N1 C5 1.368(2) yes
N2 C5 1.340(2) yes
N2 C6 1.384(2) yes
C1 H1A 0.950 ?
C1 C2 1.372(3) ?
C2 H2A 0.950 ?
C2 C3 1.393(3) ?
C3 H3A 0.950 ?
C3 C4 1.364(3) ?
C4 H4A 0.950 ?
C4 C5 1.434(3) ?
C6 C7 1.408(3) ?
C6 C11 1.406(3) ?
C7 H7A 0.950 ?
C7 C8 1.373(3) ?
C8 H8A 0.950 ?
C8 C9 1.379(3) ?
C9 H9A 0.950 ?
C9 C10 1.379(3) ?
C10 H10A 0.950 ?
C10 C11 1.380(3) ?
C11 H11A 0.950 ?
O1 C12 1.424(2) ?
O1 C31 1.427(2) ?
O2 C13 1.429(2) ?
O2 C14 1.375(2) ?
O3 C19 1.387(2) ?
O3 C20 1.432(2) ?
O4 C21 1.423(2) ?
O4 C22 1.395(2) ?
O5 C23 1.443(2) ?
O5 C24 1.378(2) ?
O6 C29 1.372(2) ?
O6 C30 1.443(2) ?
C12 H12A 0.990 ?
C12 H12B 0.990 ?
C12 C13 1.495(3) ?
C13 H13A 0.990 ?
C13 H13B 0.990 ?
C14 C15 1.386(3) ?
C14 C19 1.398(3) ?
C15 H15A 0.950 ?
C15 C16 1.392(3) ?
C16 H16A 0.950 ?
C16 C17 1.369(3) ?
C17 H17A 0.950 ?
C17 C18 1.387(3) ?
C18 H18A 0.950 ?
C18 C19 1.380(3) ?
C20 H20A 0.990 ?
C20 H20B 0.990 ?
C20 C21 1.506(3) ?
C21 H21A 0.990 ?
C21 H21B 0.990 ?
C22 H22A 0.990 ?
C22 H22B 0.990 ?
C22 C23 1.511(3) ?
C23 H23A 0.990 ?
C23 H23B 0.990 ?
C24 C25 1.381(2) ?
C24 C29 1.407(2) ?
C25 H25A 0.950 ?
C25 C26 1.392(3) ?
C26 H26A 0.950 ?
C26 C27 1.368(3) ?
C27 H27A 0.950 ?
C27 C28 1.391(3) ?
C28 H28A 0.950 ?
C28 C29 1.389(2) ?
C30 H30A 0.990 ?
C30 H30B 0.990 ?
C30 C31 1.497(3) ?
C31 H31A 0.990 ?
C31 H31B 0.990 ?
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
_geom_torsion_publ_flag
N2 K N1 C1 -167.6(2) ?
N2 K N1 C5 -3.90(9) ?
O1 K N1 C1 116.4(2) ?
O1 K N1 C5 -79.88(11) ?
O2 K N1 C1 57.6(2) ?
O2 K N1 C5 -138.70(10) ?
O3 K N1 C1 3.4(2) ?
O3 K N1 C5 167.17(10) ?
O4 K N1 C1 -58.4(2) ?
O4 K N1 C5 105.39(10) ?
O5 K N1 C1 -106.9(2) ?
O5 K N1 C5 56.83(12) ?
O6 K N1 C1 -178.8(2) ?
O6 K N1 C5 -15.06(13) ?
N1 K N2 C5 4.02(10) ?
N1 K N2 C6 -170.6(2) ?
O1 K N2 C5 117.14(11) ?
O1 K N2 C6 -57.47(18) ?
O2 K N2 C5 60.83(12) ?
O2 K N2 C6 -113.78(17) ?
O3 K N2 C5 -9.24(14) ?
O3 K N2 C6 176.14(15) ?
O4 K N2 C5 -70.45(11) ?
O4 K N2 C6 114.94(18) ?
O5 K N2 C5 -131.65(11) ?
O5 K N2 C6 53.73(18) ?
O6 K N2 C5 175.32(11) ?
O6 K N2 C6 0.71(17) ?
K N1 C1 C2 161.11(16) ?
C5 N1 C1 C2 -0.5(3) ?
N1 C1 C2 C3 -0.5(3) ?
C1 C2 C3 C4 1.9(3) ?
C2 C3 C4 C5 -2.5(3) ?
K N2 C5 N1 -6.85(17) ?
K N2 C5 C4 168.44(16) ?
C6 N2 C5 N1 168.74(17) yes
C6 N2 C5 C4 -16.0(3) yes
K N1 C5 N2 6.65(16) ?
K N1 C5 C4 -169.05(14) ?
C1 N1 C5 N2 175.69(17) ?
C1 N1 C5 C4 0.0(3) ?
C3 C4 C5 N1 1.5(3) ?
C3 C4 C5 N2 -173.69(18) ?
K N2 C6 C7 -41.0(3) ?
K N2 C6 C11 133.05(18) ?
C5 N2 C6 C7 145.31(18) yes
C5 N2 C6 C11 -40.6(3) yes
N2 C6 C7 C8 175.99(18) ?
C11 C6 C7 C8 1.3(3) ?
C6 C7 C8 C9 -0.8(3) ?
C7 C8 C9 C10 -0.3(3) ?
C8 C9 C10 C11 0.8(3) ?
C9 C10 C11 C6 -0.2(3) ?
N2 C6 C11 C10 -175.05(18) ?
C7 C6 C11 C10 -0.8(3) ?
N1 K O1 C12 -36.51(11) ?
N1 K O1 C31 76.91(10) ?
N2 K O1 C12 -82.45(11) ?
N2 K O1 C31 30.97(10) ?
O2 K O1 C12 43.30(10) ?
O2 K O1 C31 156.72(11) ?
O3 K O1 C12 61.69(11) ?
O3 K O1 C31 175.11(10) ?
O4 K O1 C12 124.64(16) ?
O4 K O1 C31 -121.93(16) ?
O5 K O1 C12 179.13(10) ?
O5 K O1 C31 -67.44(10) ?
O6 K O1 C12 -161.68(12) ?
O6 K O1 C31 -48.26(10) ?
N1 K O2 C13 96.99(12) ?
N1 K O2 C14 -107.89(13) ?
N2 K O2 C13 58.72(13) ?
N2 K O2 C14 -146.15(12) ?
O1 K O2 C13 -14.27(11) ?
O1 K O2 C14 140.86(13) ?
O3 K O2 C13 -173.03(13) ?
O3 K O2 C14 -17.91(11) ?
O4 K O2 C13 -176.09(12) ?
O4 K O2 C14 -20.96(13) ?
O5 K O2 C13 -102.07(13) ?
O5 K O2 C14 53.06(14) ?
O6 K O2 C13 -37.77(13) ?
O6 K O2 C14 117.36(12) ?
N1 K O3 C19 109.73(13) ?
N1 K O3 C20 -85.99(12) ?
N2 K O3 C19 119.50(13) ?
N2 K O3 C20 -76.22(14) ?
O1 K O3 C19 -0.69(13) ?
O1 K O3 C20 163.59(12) ?
O2 K O3 C19 19.09(12) ?
O2 K O3 C20 -176.63(13) ?
O4 K O3 C19 -164.03(13) ?
O4 K O3 C20 0.26(12) ?
O5 K O3 C19 -121.06(12) ?
O5 K O3 C20 43.22(13) ?
O6 K O3 C19 -67.58(14) ?
O6 K O3 C20 96.71(13) ?
N1 K O4 C21 63.83(13) ?
N1 K O4 C22 -168.25(12) ?
N2 K O4 C21 109.38(13) ?
N2 K O4 C22 -122.70(12) ?
O1 K O4 C21 -98.33(18) ?
O1 K O4 C22 29.6(2) ?
O2 K O4 C21 -25.52(14) ?
O2 K O4 C22 102.39(12) ?
O3 K O4 C21 -28.33(12) ?
O3 K O4 C22 99.59(13) ?
O5 K O4 C21 -159.41(14) ?
O5 K O4 C22 -31.49(11) ?
O6 K O4 C21 -163.69(12) ?
O6 K O4 C22 -35.77(13) ?
N1 K O5 C23 57.94(13) ?
N1 K O5 C24 -97.97(12) ?
N2 K O5 C23 98.49(12) ?
N2 K O5 C24 -57.42(12) ?
O1 K O5 C23 -166.00(11) ?
O1 K O5 C24 38.09(13) ?
O2 K O5 C23 -97.83(12) ?
O2 K O5 C24 106.26(12) ?
O3 K O5 C23 -45.08(12) ?
O3 K O5 C24 159.01(11) ?
O4 K O5 C23 -1.40(11) ?
O4 K O5 C24 -157.31(13) ?
O6 K O5 C23 173.87(13) ?
O6 K O5 C24 17.96(11) ?
N1 K O6 C29 96.36(13) ?
N1 K O6 C30 -65.53(13) ?
N2 K O6 C29 88.05(13) ?
N2 K O6 C30 -73.84(12) ?
O1 K O6 C29 -174.04(14) ?
O1 K O6 C30 24.06(11) ?
O2 K O6 C29 -150.19(12) ?
O2 K O6 C30 47.92(13) ?
O3 K O6 C29 -87.12(13) ?
O3 K O6 C30 110.98(12) ?
O4 K O6 C29 -11.57(13) ?
O4 K O6 C30 -173.46(12) ?
O5 K O6 C29 -16.12(11) ?
O5 K O6 C30 -178.01(13) ?
K O1 C12 C13 -77.99(15) ?
C31 O1 C12 C13 -179.51(15) yes
K O2 C13 C12 -17.02(18) ?
C14 O2 C13 C12 -174.33(15) yes
O1 C12 C13 O2 68.2(2) yes
K O2 C14 C15 -163.90(14) ?
K O2 C14 C19 16.4(2) ?
C13 O2 C14 C15 -9.4(3) ?
C13 O2 C14 C19 170.87(15) yes
O2 C14 C15 C16 178.94(17) ?
C19 C14 C15 C16 -1.4(3) ?
C14 C15 C16 C17 0.1(3) ?
C15 C16 C17 C18 0.8(3) ?
C16 C17 C18 C19 -0.3(3) ?
C17 C18 C19 O3 178.15(16) ?
C17 C18 C19 C14 -1.0(3) ?
K O3 C19 C14 -20.1(2) ?
K O3 C19 C18 160.64(13) ?
C20 O3 C19 C14 175.63(15) yes
C20 O3 C19 C18 -3.6(2) ?
O2 C14 C19 O3 2.3(2) yes
O2 C14 C19 C18 -178.44(15) ?
C15 C14 C19 O3 -177.40(16) ?
C15 C14 C19 C18 1.9(3) ?
K O3 C20 C21 25.82(19) ?
C19 O3 C20 C21 -168.71(16) yes
K O4 C21 C20 59.5(2) ?
C22 O4 C21 C20 -67.4(2) yes
O3 C20 C21 O4 -58.0(2) yes
K O4 C22 C23 63.26(17) ?
C21 O4 C22 C23 -170.92(14) yes
K O5 C23 C22 30.54(19) ?
C24 O5 C23 C22 -171.65(15) yes
O4 C22 C23 O5 -62.1(2) yes
K O5 C24 C25 160.33(14) ?
K O5 C24 C29 -19.7(2) ?
C23 O5 C24 C25 4.5(2) ?
C23 O5 C24 C29 -175.53(16) yes
O5 C24 C25 C26 178.66(17) ?
C29 C24 C25 C26 -1.3(3) ?
C24 C25 C26 C27 -0.6(3) ?
C25 C26 C27 C28 1.0(3) ?
C26 C27 C28 C29 0.6(3) ?
K O6 C29 C24 13.9(2) ?
K O6 C29 C28 -165.13(13) ?
C30 O6 C29 C24 175.55(16) yes
C30 O6 C29 C28 -3.5(3) ?
C27 C28 C29 O6 176.51(17) ?
C27 C28 C29 C24 -2.5(3) ?
O5 C24 C29 O6 3.8(2) yes
O5 C24 C29 C28 -177.12(15) ?
C25 C24 C29 O6 -176.23(16) ?
C25 C24 C29 C28 2.9(3) ?
K O6 C30 C31 4.57(19) ?
C29 O6 C30 C31 -158.91(15) yes
K O1 C31 C30 78.67(14) ?
C12 O1 C31 C30 -179.30(15) yes
O6 C30 C31 O1 -59.1(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139066995
