#------------------------------------------------------------------------------
#$Date: 2021-11-17 01:01:19 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129259.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_7129259
loop_
_publ_author_name
'Cui, Haiyan'
'Wang, Liting'
'Ruan, Huapeng'
'Liu, Min'
'Feng, Zhongtao'
'Wang, Jie'
'Zhao, Yue'
'Wang, Xinping'
_publ_section_title
;
 Controlling the unpaired electron by electrostatic attraction in the
 solid state
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05244F
_journal_year                    2021
_chemical_formula_sum            'C28 H32 K O6'
_chemical_formula_weight         503.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.702(4)
_cell_angle_beta                 98.730(3)
_cell_angle_gamma                119.522(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7079(6)
_cell_length_b                   11.8131(6)
_cell_length_c                   12.0431(10)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.58
_cell_measurement_theta_min      3.68
_cell_volume                     1257.61(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_number            4067
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        51.370
_diffrn_reflns_theta_max         51.370
_diffrn_reflns_theta_min         3.812
_exptl_absorpt_coefficient_mu    1.452
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0139(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0967
_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)+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2688
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05244f2.cif
_cod_data_source_block           P-1_a
_cod_original_cell_volume        1257.61(14)
_cod_database_code               7129259
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.893
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3319(7) 0.0985(7) -0.0037(6) 0.0448(18) Uani 1 1 d . . . . .
H1A H 0.3364 0.0392 0.0351 0.067 Uiso 1 1 calc R U . . .
H1B H 0.3053 0.0454 -0.0961 0.067 Uiso 1 1 calc R U . . .
H1C H 0.2606 0.1156 0.0120 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4659(7) 0.3349(8) -0.0088(6) 0.0425(17) Uani 1 1 d . . . . .
H2A H 0.3941 0.3513 0.0063 0.064 Uiso 1 1 calc R U . . .
H2B H 0.4388 0.2799 -0.1011 0.064 Uiso 1 1 calc R U . . .
H2C H 0.5586 0.4307 0.0277 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5863(7) 0.2180(8) 0.0288(6) 0.0467(18) Uani 1 1 d . . . . .
H3A H 0.6789 0.3132 0.0629 0.070 Uiso 1 1 calc R U . . .
H3B H 0.5565 0.1608 -0.0636 0.070 Uiso 1 1 calc R U . . .
H3C H 0.5942 0.1624 0.0705 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4758(6) 0.2455(6) 0.0549(5) 0.0269(13) Uani 1 1 d . . . . .
C5 C 0.5260(6) 0.3349(6) 0.2003(5) 0.0201(12) Uani 1 1 d . . . . .
C6 C 0.6530(6) 0.4793(6) 0.2684(5) 0.0209(12) Uani 1 1 d . . . . .
H6 H 0.7018 0.5240 0.2227 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7084(5) 0.5575(6) 0.4007(5) 0.0180(12) Uani 1 1 d . . . . .
C8 C 0.8394(5) 0.7100(6) 0.4676(5) 0.0210(12) Uani 1 1 d . . . . .
C9 C 0.9114(5) 0.7853(6) 0.6135(5) 0.0205(12) Uani 1 1 d . . . . .
C10 C 0.8432(5) 0.6991(6) 0.6777(5) 0.0209(12) Uani 1 1 d . . . . .
C11 C 0.9177(6) 0.7523(6) 0.8050(5) 0.0233(13) Uani 1 1 d . . . . .
H11 H 1.0101 0.8434 0.8486 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8602(6) 0.6745(6) 0.8723(5) 0.0229(13) Uani 1 1 d . . . . .
C13 C 0.7212(6) 0.5450(6) 0.8049(5) 0.0219(12) Uani 1 1 d . . . . .
H13 H 0.6775 0.4928 0.8482 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6441(5) 0.4895(6) 0.6760(5) 0.0196(12) Uani 1 1 d . . . . .
C15 C 0.4991(5) 0.3520(6) 0.6111(5) 0.0214(12) Uani 1 1 d . . . . .
C16 C 0.4250(5) 0.2863(6) 0.4716(5) 0.0190(12) Uani 1 1 d . . . . .
C17 C 0.5045(6) 0.3539(6) 0.4040(5) 0.0200(12) Uani 1 1 d . . . . .
C18 C 0.4517(5) 0.2788(6) 0.2687(5) 0.0195(12) Uani 1 1 d . . . . .
H18 H 0.3611 0.1858 0.2232 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6385(5) 0.4952(6) 0.4720(5) 0.0180(12) Uani 1 1 d . . . . .
C20 C 0.7061(6) 0.5632(6) 0.6082(5) 0.0192(12) Uani 1 1 d . . . . .
C21 C 0.9547(6) 0.7265(6) 1.0058(5) 0.0256(13) Uani 1 1 d . . . . .
C22 C 1.0171(7) 0.8872(7) 1.0957(6) 0.0403(17) Uani 1 1 d . . . . .
H22A H 1.0644 0.9489 1.0573 0.060 Uiso 1 1 calc R U . . .
H22B H 1.0865 0.9212 1.1775 0.060 Uiso 1 1 calc R U . . .
H22C H 0.9406 0.8950 1.1103 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0757(7) 0.7108(8) 0.9959(6) 0.0425(17) Uani 1 1 d . . . . .
H23A H 1.0354 0.6082 0.9352 0.064 Uiso 1 1 calc R U . . .
H23B H 1.1337 0.7369 1.0802 0.064 Uiso 1 1 calc R U . . .
H23C H 1.1352 0.7773 0.9660 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8736(7) 0.6312(8) 1.0648(6) 0.0423(17) Uani 1 1 d . . . . .
H24A H 0.7933 0.6360 1.0702 0.063 Uiso 1 1 calc R U . . .
H24B H 0.9379 0.6686 1.1508 0.063 Uiso 1 1 calc R U . . .
H24C H 0.8380 0.5281 1.0110 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3875(17) -0.0721(16) 0.3329(13) 0.143(5) Uani 1 1 d . U . . .
H25A H 0.4624 -0.0733 0.3803 0.214 Uiso 1 1 calc R U . . .
H25B H 0.4219 0.0306 0.3581 0.214 Uiso 1 1 calc R U . . .
H25C H 0.3627 -0.1255 0.2409 0.214 Uiso 1 1 calc R U . . .
C26 C 0.2297(15) -0.2805(14) 0.3597(14) 0.138(4) Uani 1 1 d D U . . .
H26A H 0.3158 -0.2550 0.4212 0.166 Uiso 1 1 calc R U . . .
H26B H 0.2134 -0.3467 0.2730 0.166 Uiso 1 1 calc R U . . .
C27 C 0.1064(15) -0.3595(13) 0.3912(13) 0.123(3) Uani 1 1 d D U . . .
H27A H 0.0199 -0.3836 0.3315 0.148 Uiso 1 1 calc R U . . .
H27B H 0.0896 -0.4534 0.3824 0.148 Uiso 1 1 calc R U . . .
C28 C 0.2172(15) -0.2566(16) 0.6284(14) 0.137(4) Uani 1 1 d . U . . .
H28A H 0.1944 -0.3548 0.6079 0.205 Uiso 1 1 calc R U . . .
H28B H 0.1951 -0.2211 0.7023 0.205 Uiso 1 1 calc R U . . .
H28C H 0.3188 -0.1875 0.6487 0.205 Uiso 1 1 calc R U . . .
K1 K 0.18436(13) 0.01509(14) 0.53645(12) 0.0295(4) Uani 1 1 d . . . . .
O1 O 0.8961(4) 0.7798(4) 0.4119(4) 0.0266(9) Uani 1 1 d . . . . .
O2 O 1.0259(4) 0.9069(4) 0.6691(4) 0.0305(10) Uani 1 1 d . . . . .
O3 O 0.2985(4) 0.1715(4) 0.4158(3) 0.0252(9) Uani 1 1 d . . . . .
O4 O 0.4392(4) 0.2878(4) 0.6698(4) 0.0305(10) Uani 1 1 d . . . . .
O5 O 0.2536(10) -0.1487(9) 0.3637(8) 0.115(2) Uani 1 1 d . U . . .
O6 O 0.1353(10) -0.2658(9) 0.5216(8) 0.109(2) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
_geom_angle_publ_flag
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C5 112.6(5) . . ?
C1 C4 C3 109.2(5) . . ?
C5 C4 C3 107.9(5) . . ?
C1 C4 C2 108.3(5) . . ?
C5 C4 C2 109.7(5) . . ?
C3 C4 C2 109.1(5) . . ?
C18 C5 C6 117.7(5) . . ?
C18 C5 C4 122.4(5) . . ?
C6 C5 C4 119.9(5) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C19 121.0(5) . . ?
C6 C7 C8 119.4(5) . . ?
C19 C7 C8 119.6(4) . . ?
O1 C8 C7 123.5(5) . . ?
O1 C8 C9 118.2(5) . . ?
C7 C8 C9 118.3(4) . . ?
O1 C8 K1 57.1(3) . 2_666 ?
C7 C8 K1 118.2(3) . 2_666 ?
C9 C8 K1 95.4(3) . 2_666 ?
O2 C9 C10 123.5(5) . . ?
O2 C9 C8 119.0(5) . . ?
C10 C9 C8 117.3(4) . . ?
O2 C9 K1 42.0(3) . 1_665 ?
C10 C9 K1 158.8(3) . 1_665 ?
C8 C9 K1 78.1(3) . 1_665 ?
C11 C10 C20 121.2(5) . . ?
C11 C10 C9 118.6(5) . . ?
C20 C10 C9 120.1(5) . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 116.4(5) . . ?
C13 C12 C21 124.0(5) . . ?
C11 C12 C21 119.3(5) . . ?
C14 C13 C12 122.5(5) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C20 120.3(5) . . ?
C13 C14 C15 119.5(5) . . ?
C20 C14 C15 120.2(5) . . ?
O4 C15 C14 121.6(5) . . ?
O4 C15 C16 119.6(5) . . ?
C14 C15 C16 118.7(4) . . ?
O4 C15 K1 42.5(3) . . ?
C14 C15 K1 163.0(4) . . ?
C16 C15 K1 77.4(3) . . ?
O3 C16 C17 122.8(5) . . ?
O3 C16 C15 119.2(4) . . ?
C17 C16 C15 117.9(4) . . ?
O3 C16 K1 41.8(2) . . ?
C17 C16 K1 160.4(3) . . ?
C15 C16 K1 78.3(3) . . ?
C18 C17 C19 118.6(5) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C17 C16 120.9(5) . . ?
C5 C18 C17 122.8(5) . . ?
C5 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C7 C19 C17 118.2(5) . . ?
C7 C19 C20 121.4(5) . . ?
C17 C19 C20 120.0(5) . . ?
C10 C20 C14 117.5(5) . . ?
C10 C20 C19 121.4(5) . . ?
C14 C20 C19 120.8(5) . . ?
C12 C21 C22 111.4(5) . . ?
C12 C21 C23 108.4(5) . . ?
C22 C21 C23 109.5(5) . . ?
C12 C21 C24 112.0(5) . . ?
C22 C21 C24 108.3(5) . . ?
C23 C21 C24 107.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 112.2(11) . . ?
O5 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
O5 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O6 C27 C26 108.9(11) . . ?
O6 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O6 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 K1 O4 60.02(11) . . ?
O3 K1 O2 160.29(13) . 1_445 ?
O4 K1 O2 118.47(12) . 1_445 ?
O3 K1 O1 117.15(12) . 1_445 ?
O4 K1 O1 165.18(13) . 1_445 ?
O2 K1 O1 58.57(11) 1_445 1_445 ?
O3 K1 O5 74.75(19) . . ?
O4 K1 O5 101.5(2) . . ?
O2 K1 O5 122.9(2) 1_445 . ?
O1 K1 O5 91.1(2) 1_445 . ?
O3 K1 O1 75.00(11) . 2_666 ?
O4 K1 O1 76.32(12) . 2_666 ?
O2 K1 O1 85.50(12) 1_445 2_666 ?
O1 K1 O1 88.87(11) 1_445 2_666 ?
O5 K1 O1 145.88(18) . 2_666 ?
O3 K1 O6 132.97(17) . . ?
O4 K1 O6 124.8(2) . . ?
O2 K1 O6 65.56(17) 1_445 . ?
O1 K1 O6 68.63(19) 1_445 . ?
O5 K1 O6 58.2(2) . . ?
O1 K1 O6 149.59(17) 2_666 . ?
O3 K1 C8 54.17(12) . 2_666 ?
O4 K1 C8 67.20(13) . 2_666 ?
O2 K1 C8 106.33(13) 1_445 2_666 ?
O1 K1 C8 99.01(13) 1_445 2_666 ?
O5 K1 C8 126.84(18) . 2_666 ?
O1 K1 C8 20.84(11) 2_666 2_666 ?
O6 K1 C8 167.38(19) . 2_666 ?
O3 K1 C16 18.14(11) . . ?
O4 K1 C16 42.28(11) . . ?
O2 K1 C16 156.41(12) 1_445 . ?
O1 K1 C16 135.17(12) 1_445 . ?
O5 K1 C16 79.4(2) . . ?
O1 K1 C16 76.81(12) 2_666 . ?
O6 K1 C16 133.59(18) . . ?
C8 K1 C16 57.09(12) 2_666 . ?
O3 K1 C15 42.27(12) . . ?
O4 K1 C15 17.97(12) . . ?
O2 K1 C15 135.74(12) 1_445 . ?
O1 K1 C15 157.10(13) 1_445 . ?
O5 K1 C15 91.3(2) . . ?
O1 K1 C15 76.55(12) 2_666 . ?
O6 K1 C15 130.76(19) . . ?
C8 K1 C15 61.86(12) 2_666 . ?
C16 K1 C15 24.35(12) . . ?
O3 K1 C9 156.42(12) . 1_445 ?
O4 K1 C9 135.74(13) . 1_445 ?
O2 K1 C9 17.27(11) 1_445 1_445 ?
O1 K1 C9 42.25(12) 1_445 1_445 ?
O5 K1 C9 111.3(2) . 1_445 ?
O1 K1 C9 91.05(12) 2_666 1_445 ?
O6 K1 C9 58.54(17) . 1_445 ?
C8 K1 C9 110.79(13) 2_666 1_445 ?
C16 K1 C9 167.85(13) . 1_445 ?
C15 K1 C9 152.86(13) . 1_445 ?
O3 K1 K1 97.25(9) . 2_556 ?
O4 K1 K1 119.40(10) . 2_556 ?
O2 K1 K1 65.64(9) 1_445 2_556 ?
O1 K1 K1 45.79(8) 1_445 2_556 ?
O5 K1 K1 127.35(19) . 2_556 ?
O1 K1 K1 43.08(8) 2_666 2_556 ?
O6 K1 K1 111.67(17) . 2_556 ?
C8 K1 K1 55.74(9) 2_666 2_556 ?
C16 K1 K1 108.72(10) . 2_556 ?
C15 K1 K1 117.55(10) . 2_556 ?
C9 K1 K1 60.50(9) 1_445 2_556 ?
C8 O1 K1 118.5(3) . 1_665 ?
C8 O1 K1 102.1(3) . 2_666 ?
K1 O1 K1 91.13(11) 1_665 2_666 ?
C9 O2 K1 120.8(3) . 1_665 ?
C16 O3 K1 120.1(3) . . ?
C15 O4 K1 119.6(3) . . ?
C26 O5 C25 108.0(9) . . ?
C26 O5 K1 120.3(7) . . ?
C25 O5 K1 122.3(7) . . ?
C28 O6 C27 122.0(9) . . ?
C28 O6 K1 118.6(7) . . ?
C27 O6 K1 107.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.510(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.536(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.532(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.535(7) . ?
C5 C18 1.375(7) . ?
C5 C6 1.407(7) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C7 C19 1.412(7) . ?
C7 C8 1.473(7) . ?
C8 O1 1.240(6) . ?
C8 C9 1.531(8) . ?
C8 K1 3.409(6) 2_666 ?
C9 O2 1.221(6) . ?
C9 C10 1.480(7) . ?
C9 K1 3.534(5) 1_665 ?
C10 C11 1.382(7) . ?
C10 C20 1.414(7) . ?
C11 C12 1.419(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(8) . ?
C12 C21 1.521(7) . ?
C13 C14 1.400(7) . ?
C13 H13 0.9500 . ?
C14 C20 1.410(7) . ?
C14 C15 1.468(7) . ?
C15 O4 1.247(6) . ?
C15 C16 1.480(7) . ?
C15 K1 3.515(5) . ?
C16 O3 1.260(6) . ?
C16 C17 1.450(7) . ?
C16 K1 3.503(5) . ?
C17 C18 1.415(7) . ?
C17 C19 1.423(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.433(7) . ?
C21 C22 1.522(8) . ?
C21 C23 1.532(8) . ?
C21 C24 1.538(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O5 1.556(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O5 1.421(13) . ?
C26 C27 1.475(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O6 1.451(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O6 1.419(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
K1 O3 2.698(4) . ?
K1 O4 2.728(4) . ?
K1 O2 2.751(4) 1_445 ?
K1 O1 2.788(4) 1_445 ?
K1 O5 2.841(7) . ?
K1 O1 2.926(4) 2_666 ?
K1 O6 3.010(7) . ?
K1 C8 3.409(6) 2_666 ?
K1 C9 3.534(5) 1_445 ?
K1 K1 4.081(3) 2_556 ?
O1 K1 2.788(4) 1_665 ?
O1 K1 2.926(4) 2_666 ?
O2 K1 2.751(4) 1_665 ?
