#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329249.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_4329249
loop_
_publ_author_name
'Yuanting Su'
'Yanxia Zhao'
'Jing Gao'
'Qingsong Dong'
'Biao Wu'
'Xiao-Juan Yang'
_publ_contact_author_address
; Lanzhou Institute of Chemical Physics, 
Chinese Academy of Sciences, Lanzhou 730000, P. R. China
;
_publ_contact_author_email       yangxj@lzb.ac.cn
_publ_contact_author_fax         +86-931-4968286
_publ_contact_author_name        'Xiao-Juan, Yang'
_publ_contact_author_phone       +86-931-4968286
_publ_section_title
;
 Alkali Metal and Zinc Complexes of a Bridging
 2,5-Diamino-1,4-Benzoquinonediimine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5889
_journal_page_last               5896
_journal_paper_doi               10.1021/ic3004867
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C70 H112 K2 N4 O8'
_chemical_formula_weight         1215.84
_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                 118.156(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.760(16)
_cell_length_b                   14.801(10)
_cell_length_c                   23.697(16)
_cell_measurement_temperature    296(2)
_cell_volume                     7347(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23847
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+24.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                4121
_reflns_number_total             6481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3004867_si_002_5.cif
_cod_data_source_block           k-TAB-DME
_cod_database_code               4329249
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_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
K1 K 0.08181(5) 0.24699(6) 0.48796(5) 0.0643(3) Uani 1 1 d .
O1 O 0.0740(2) 0.0819(3) 0.5388(2) 0.1193(13) Uani 1 1 d U
O2 O 0.19657(17) 0.1538(2) 0.58234(18) 0.0966(11) Uani 1 1 d .
O3 O 0.09159(19) 0.1518(3) 0.3865(2) 0.1105(12) Uani 1 1 d .
O4 O 0.0585(2) 0.3321(3) 0.3743(2) 0.1110(13) Uani 1 1 d .
N1 N -0.01693(12) 0.31242(17) 0.51149(13) 0.0415(7) Uani 1 1 d .
H1 H 0.0048 0.3022 0.5375 0.000 Uiso 0.50 1 d PR
N2 N 0.10130(12) 0.38220(18) 0.57657(13) 0.0419(7) Uani 1 1 d .
H2 H 0.0878 0.3498 0.5890 0.000 Uiso 0.50 1 d PR
C1 C -0.01029(14) 0.4056(2) 0.50340(14) 0.0337(7) Uani 1 1 d .
C2 C 0.05192(14) 0.4427(2) 0.53798(15) 0.0345(7) Uani 1 1 d .
C3 C 0.06054(14) 0.5359(2) 0.53378(15) 0.0366(7) Uani 1 1 d .
H3 H 0.1014 0.5597 0.5567 0.044 Uiso 1 1 calc R
C4 C -0.07803(15) 0.2741(2) 0.48994(17) 0.0408(8) Uani 1 1 d .
C5 C -0.09780(18) 0.2440(2) 0.53447(19) 0.0512(9) Uani 1 1 d .
C6 C -0.1581(2) 0.2062(3) 0.5128(2) 0.0678(12) Uani 1 1 d .
H6 H -0.1708 0.1867 0.5423 0.081 Uiso 1 1 calc R
C7 C -0.1994(2) 0.1969(3) 0.4484(3) 0.0738(13) Uani 1 1 d .
H7 H -0.2401 0.1736 0.4346 0.089 Uiso 1 1 calc R
C8 C -0.17970(18) 0.2227(3) 0.4046(2) 0.0623(11) Uani 1 1 d .
H8 H -0.2072 0.2151 0.3612 0.075 Uiso 1 1 calc R
C9 C -0.11931(16) 0.2601(2) 0.42408(17) 0.0464(8) Uani 1 1 d .
C10 C -0.0540(2) 0.2562(3) 0.6055(2) 0.0656(11) Uani 1 1 d .
H10 H -0.0102 0.2490 0.6122 0.079 Uiso 1 1 calc R
C11 C -0.0592(3) 0.3513(4) 0.6259(3) 0.1019(18) Uani 1 1 d .
H11A H -0.0511 0.3937 0.5999 0.153 Uiso 1 1 calc R
H11B H -0.0285 0.3596 0.6700 0.153 Uiso 1 1 calc R
H11C H -0.1014 0.3608 0.6206 0.153 Uiso 1 1 calc R
C12 C -0.0629(4) 0.1872(4) 0.6487(3) 0.138(3) Uani 1 1 d .
H12A H -0.0309 0.1966 0.6922 0.207 Uiso 1 1 calc R
H12B H -0.0589 0.1273 0.6355 0.207 Uiso 1 1 calc R
H12C H -0.1044 0.1944 0.6454 0.207 Uiso 1 1 calc R
C13 C -0.09745(18) 0.2793(3) 0.37482(17) 0.0530(9) Uani 1 1 d .
H13 H -0.0600 0.3188 0.3948 0.064 Uiso 1 1 calc R
C14 C -0.0767(2) 0.1913(3) 0.3562(2) 0.0785(13) Uani 1 1 d .
H14A H -0.0459 0.1611 0.3941 0.118 Uiso 1 1 calc R
H14B H -0.0580 0.2047 0.3290 0.118 Uiso 1 1 calc R
H14C H -0.1132 0.1530 0.3337 0.118 Uiso 1 1 calc R
C15 C -0.1476(2) 0.3271(4) 0.3147(2) 0.0901(16) Uani 1 1 d .
H15A H -0.1827 0.2869 0.2913 0.135 Uiso 1 1 calc R
H15B H -0.1288 0.3443 0.2882 0.135 Uiso 1 1 calc R
H15C H -0.1626 0.3800 0.3269 0.135 Uiso 1 1 calc R
C16 C 0.16149(15) 0.4151(2) 0.62362(16) 0.0429(8) Uani 1 1 d .
C17 C 0.20647(16) 0.4478(2) 0.60558(18) 0.0497(9) Uani 1 1 d .
C18 C 0.26643(18) 0.4747(3) 0.6540(2) 0.0703(12) Uani 1 1 d .
H18 H 0.2962 0.4978 0.6427 0.084 Uiso 1 1 calc R
C19 C 0.2825(2) 0.4679(3) 0.7174(2) 0.0812(14) Uani 1 1 d .
H19 H 0.3230 0.4849 0.7487 0.097 Uiso 1 1 calc R
C20 C 0.2386(2) 0.4360(3) 0.7346(2) 0.0739(13) Uani 1 1 d .
H20 H 0.2500 0.4308 0.7778 0.089 Uiso 1 1 calc R
C21 C 0.17733(17) 0.4111(3) 0.68868(17) 0.0540(10) Uani 1 1 d .
C22 C 0.19296(17) 0.4498(3) 0.53666(19) 0.0551(10) Uani 1 1 d .
H22 H 0.1469 0.4414 0.5099 0.066 Uiso 1 1 calc R
C23 C 0.2111(2) 0.5394(3) 0.5170(2) 0.0822(14) Uani 1 1 d .
H23A H 0.1908 0.5885 0.5269 0.123 Uiso 1 1 calc R
H23B H 0.1973 0.5388 0.4718 0.123 Uiso 1 1 calc R
H23C H 0.2566 0.5471 0.5399 0.123 Uiso 1 1 calc R
C24 C 0.2268(2) 0.3715(3) 0.5224(2) 0.0776(13) Uani 1 1 d .
H24A H 0.2721 0.3794 0.5466 0.116 Uiso 1 1 calc R
H24B H 0.2144 0.3707 0.4776 0.116 Uiso 1 1 calc R
H24C H 0.2149 0.3154 0.5342 0.116 Uiso 1 1 calc R
C25 C 0.1287(2) 0.3797(3) 0.7087(2) 0.0693(12) Uani 1 1 d .
H25 H 0.0865 0.3910 0.6723 0.083 Uiso 1 1 calc R
C26 C 0.1332(3) 0.2788(4) 0.7212(3) 0.1072(19) Uani 1 1 d .
H26A H 0.1286 0.2471 0.6839 0.161 Uiso 1 1 calc R
H26B H 0.0999 0.2606 0.7309 0.161 Uiso 1 1 calc R
H26C H 0.1740 0.2648 0.7568 0.161 Uiso 1 1 calc R
C27 C 0.1315(3) 0.4320(5) 0.7658(3) 0.126(2) Uani 1 1 d .
H27A H 0.1682 0.4132 0.8043 0.188 Uiso 1 1 calc R
H27B H 0.0936 0.4200 0.7694 0.188 Uiso 1 1 calc R
H27C H 0.1343 0.4955 0.7595 0.188 Uiso 1 1 calc R
C28 C 0.0349(3) 0.0740(4) 0.5684(4) 0.137(3) Uani 1 1 d .
H28A H 0.0234 0.0118 0.5684 0.206 Uiso 1 1 calc R
H28B H -0.0031 0.1094 0.5453 0.206 Uiso 1 1 calc R
H28C H 0.0576 0.0954 0.6117 0.206 Uiso 1 1 calc R
C29 C 0.1353(3) 0.0325(5) 0.5798(4) 0.1398(18) Uani 1 1 d U
H29A H 0.1452 0.0385 0.6243 0.168 Uiso 1 1 calc R
H29B H 0.1290 -0.0313 0.5691 0.168 Uiso 1 1 calc R
C30 C 0.1843(4) 0.0615(5) 0.5734(4) 0.1398(18) Uani 1 1 d U
H30A H 0.1772 0.0458 0.5308 0.168 Uiso 1 1 calc R
H30B H 0.2221 0.0293 0.6037 0.168 Uiso 1 1 calc R
C31 C 0.2380(3) 0.1794(4) 0.6447(3) 0.113(2) Uani 1 1 d .
H31A H 0.2187 0.1672 0.6715 0.170 Uiso 1 1 calc R
H31B H 0.2469 0.2428 0.6459 0.170 Uiso 1 1 calc R
H31C H 0.2771 0.1459 0.6600 0.170 Uiso 1 1 calc R
C32 C 0.0695(4) 0.0657(5) 0.3627(5) 0.200(5) Uani 1 1 d .
H32A H 0.0954 0.0404 0.3456 0.300 Uiso 1 1 calc R
H32B H 0.0260 0.0694 0.3296 0.300 Uiso 1 1 calc R
H32C H 0.0718 0.0279 0.3967 0.300 Uiso 1 1 calc R
C33 C 0.0921(5) 0.2043(6) 0.3397(4) 0.167(4) Uani 1 1 d .
H33A H 0.0585 0.1823 0.2993 0.200 Uiso 1 1 calc R
H33B H 0.1322 0.1928 0.3394 0.200 Uiso 1 1 calc R
C34 C 0.0853(4) 0.2965(5) 0.3399(3) 0.126(2) Uani 1 1 d .
H34A H 0.1273 0.3232 0.3555 0.151 Uiso 1 1 calc R
H34B H 0.0599 0.3159 0.2959 0.151 Uiso 1 1 calc R
C35 C 0.0379(3) 0.4202(4) 0.3649(3) 0.117(2) Uani 1 1 d .
H35A H 0.0726 0.4593 0.3711 0.175 Uiso 1 1 calc R
H35B H 0.0231 0.4357 0.3950 0.175 Uiso 1 1 calc R
H35C H 0.0037 0.4272 0.3222 0.175 Uiso 1 1 calc R
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
O1 K1 N2 109.15(12) .
O1 K1 O4 142.89(13) .
N2 K1 O4 106.95(12) .
O1 K1 N1 89.09(12) .
N2 K1 N1 57.42(8) .
O4 K1 N1 103.35(11) .
O1 K1 O3 88.87(14) .
N2 K1 O3 158.52(11) .
O4 K1 O3 58.19(13) .
N1 K1 O3 137.01(11) .
O1 K1 O2 58.77(12) .
N2 K1 O2 89.94(10) .
O4 K1 O2 129.86(12) .
N1 K1 O2 124.81(11) .
O3 K1 O2 89.68(13) .
O1 K1 C2 122.89(12) .
N2 K1 C2 24.72(7) .
O4 K1 C2 88.39(11) .
N1 K1 C2 45.21(7) .
O3 K1 C2 146.58(11) .
O2 K1 C2 114.56(10) .
O1 K1 C1 112.95(12) .
N2 K1 C1 45.23(8) .
O4 K1 C1 86.91(11) .
N1 K1 C1 24.65(7) .
O3 K1 C1 138.33(11) .
O2 K1 C1 131.92(10) .
C2 K1 C1 24.55(7) .
O1 K1 H1 83.1 .
N2 K1 H1 50.5 .
O4 K1 H1 114.4 .
N1 K1 H1 12.4 .
O3 K1 H1 147.0 .
O2 K1 H1 112.6 .
C2 K1 H1 44.5 .
C1 K1 H1 30.2 .
O1 K1 H2 95.4 .
N2 K1 H2 14.7 .
O4 K1 H2 119.4 .
N1 K1 H2 49.7 .
O3 K1 H2 172.3 .
O2 K1 H2 87.1 .
C2 K1 H2 31.9 .
C1 K1 H2 45.0 .
H1 K1 H2 40.3 .
C28 O1 C29 107.6(5) .
C28 O1 K1 119.0(4) .
C29 O1 K1 117.8(4) .
C31 O2 C30 115.0(5) .
C31 O2 K1 128.4(3) .
C30 O2 K1 107.0(4) .
C33 O3 C32 109.9(7) .
C33 O3 K1 115.9(4) .
C32 O3 K1 128.3(5) .
C34 O4 C35 120.2(5) .
C34 O4 K1 118.1(4) .
C35 O4 K1 118.7(3) .
C4 N1 C1 120.4(3) .
C4 N1 K1 126.8(2) .
C1 N1 K1 98.72(18) .
C4 N1 H1 120.2 .
C1 N1 H1 106.6 .
K1 N1 H1 74.3 .
C2 N2 C16 120.7(3) .
C2 N2 K1 100.13(19) .
C16 N2 K1 126.0(2) .
C2 N2 H2 107.1 .
C16 N2 H2 112.9 .
K1 N2 H2 83.1 .
C3 C1 N1 125.0(3) 5_566
C3 C1 C2 118.1(3) 5_566
N1 C1 C2 116.9(3) .
C3 C1 K1 140.6(2) 5_566
N1 C1 K1 56.63(15) .
C2 C1 K1 77.17(18) .
C3 C2 N2 124.3(3) .
C3 C2 C1 119.1(3) .
N2 C2 C1 116.6(3) .
C3 C2 K1 140.0(2) .
N2 C2 K1 55.15(16) .
C1 C2 K1 78.28(18) .
C1 C3 C2 122.9(3) 5_566
C1 C3 H3 118.6 5_566
C2 C3 H3 118.6 .
N1 C4 C9 121.2(3) .
N1 C4 C5 120.3(3) .
C9 C4 C5 118.4(3) .
C6 C5 C4 119.8(4) .
C6 C5 C10 120.4(4) .
C4 C5 C10 119.7(3) .
C7 C6 C5 121.4(4) .
C7 C6 H6 119.3 .
C5 C6 H6 119.3 .
C8 C7 C6 119.3(4) .
C8 C7 H7 120.4 .
C6 C7 H7 120.4 .
C7 C8 C9 121.5(4) .
C7 C8 H8 119.3 .
C9 C8 H8 119.3 .
C8 C9 C4 119.5(3) .
C8 C9 C13 119.6(3) .
C4 C9 C13 120.9(3) .
C11 C10 C5 110.4(4) .
C11 C10 C12 110.5(4) .
C5 C10 C12 115.1(4) .
C11 C10 H10 106.8 .
C5 C10 H10 106.8 .
C12 C10 H10 106.8 .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C9 C13 C14 109.7(3) .
C9 C13 C15 113.9(3) .
C14 C13 C15 109.8(4) .
C9 C13 H13 107.7 .
C14 C13 H13 107.7 .
C15 C13 H13 107.7 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C21 C16 C17 119.9(3) .
C21 C16 N2 119.7(3) .
C17 C16 N2 120.4(3) .
C18 C17 C16 118.2(4) .
C18 C17 C22 119.7(3) .
C16 C17 C22 122.0(3) .
C19 C18 C17 121.8(4) .
C19 C18 H18 119.1 .
C17 C18 H18 119.1 .
C18 C19 C20 119.7(4) .
C18 C19 H19 120.2 .
C20 C19 H19 120.2 .
C19 C20 C21 121.3(4) .
C19 C20 H20 119.3 .
C21 C20 H20 119.3 .
C20 C21 C16 119.0(4) .
C20 C21 C25 120.5(4) .
C16 C21 C25 120.5(3) .
C17 C22 C23 113.6(4) .
C17 C22 C24 110.9(3) .
C23 C22 C24 109.6(3) .
C17 C22 H22 107.5 .
C23 C22 H22 107.5 .
C24 C22 H22 107.5 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C21 C25 C26 111.7(4) .
C21 C25 C27 113.6(4) .
C26 C25 C27 110.8(4) .
C21 C25 H25 106.8 .
C26 C25 H25 106.8 .
C27 C25 H25 106.8 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O1 C28 H28A 109.5 .
O1 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
O1 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C30 C29 O1 113.9(7) .
C30 C29 H29A 108.8 .
O1 C29 H29A 108.8 .
C30 C29 H29B 108.8 .
O1 C29 H29B 108.8 .
H29A C29 H29B 107.7 .
C29 C30 O2 115.9(7) .
C29 C30 H30A 108.3 .
O2 C30 H30A 108.3 .
C29 C30 H30B 108.3 .
O2 C30 H30B 108.3 .
H30A C30 H30B 107.4 .
O2 C31 H31A 109.5 .
O2 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
O2 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
O3 C32 H32A 109.5 .
O3 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
O3 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
O3 C33 C34 121.1(6) .
O3 C33 H33A 107.0 .
C34 C33 H33A 107.0 .
O3 C33 H33B 107.0 .
C34 C33 H33B 107.0 .
H33A C33 H33B 106.8 .
O4 C34 C33 118.6(6) .
O4 C34 H34A 107.7 .
C33 C34 H34A 107.7 .
O4 C34 H34B 107.7 .
C33 C34 H34B 107.7 .
H34A C34 H34B 107.1 .
O4 C35 H35A 109.5 .
O4 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
O4 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.769(5) .
K1 N2 2.777(3) .
K1 O4 2.781(4) .
K1 N1 2.826(3) .
K1 O3 2.889(4) .
K1 O2 2.930(4) .
K1 C2 3.331(4) .
K1 C1 3.345(3) .
K1 H1 2.7251 .
K1 H2 2.7835 .
O1 C28 1.410(7) .
O1 C29 1.505(7) .
O2 C31 1.387(6) .
O2 C30 1.392(7) .
O3 C33 1.359(7) .
O3 C32 1.392(7) .
O4 C34 1.355(7) .
O4 C35 1.373(6) .
N1 C4 1.411(4) .
N1 C1 1.412(4) .
N1 H1 0.6077 .
N2 C2 1.415(4) .
N2 C16 1.422(4) .
N2 H2 0.7137 .
C1 C3 1.400(4) 5_566
C1 C2 1.419(4) .
C2 C3 1.404(4) .
C3 C1 1.400(4) 5_566
C3 H3 0.9300 .
C4 C9 1.413(5) .
C4 C5 1.414(5) .
C5 C6 1.391(5) .
C5 C10 1.515(6) .
C6 C7 1.377(6) .
C6 H6 0.9300 .
C7 C8 1.377(6) .
C7 H7 0.9300 .
C8 C9 1.398(5) .
C8 H8 0.9300 .
C9 C13 1.512(5) .
C10 C11 1.512(6) .
C10 C12 1.529(6) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.529(6) .
C13 C15 1.532(5) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C21 1.405(5) .
C16 C17 1.411(5) .
C17 C18 1.401(5) .
C17 C22 1.509(5) .
C18 C19 1.369(6) .
C18 H18 0.9300 .
C19 C20 1.370(6) .
C19 H19 0.9300 .
C20 C21 1.395(5) .
C20 H20 0.9300 .
C21 C25 1.514(6) .
C22 C23 1.533(5) .
C22 C24 1.536(5) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.516(7) .
C25 C27 1.535(7) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.316(8) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.375(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139137324
