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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/15/7011542.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_7011542
loop_
_publ_author_name
'Fenton, Ronald R.'
'Gauci, Robert'
'Junk, Peter C.'
'Lindoy, Leonard F.'
'Luckay, Robert C.'
'Meehan, George V.'
'Price, Jason R.'
'Turner, Peter'
'Wei, Gang'
_publ_section_title
;
 Macrocyclic ligand design. Structure--function relationships involving
 the interaction of pyridinyl-containing, mixed oxygen--nitrogen donor
 macrocycles with cobalt(ii), nickel(ii), copper(ii), zinc(ii),
 cadmium(ii), silver(i) and lead(ii)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2185
_journal_paper_doi               10.1039/b201195f
_journal_year                    2002
_chemical_formula_sum            'C28 H42 Co N6 O11'
_chemical_formula_weight         697.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.555(4)
_cell_angle_beta                 86.932(4)
_cell_angle_gamma                101.417(4)
_cell_formula_units_Z            2
_cell_length_a                   11.850(3)
_cell_length_b                   13.422(3)
_cell_length_c                   11.066(3)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.188
_cell_measurement_theta_min      2.522
_cell_volume                     1592.8(7)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16660
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.002
_diffrn_standards_number         180
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   'numerical and empirical'
_exptl_absorpt_process_details
;
Gaussian (XPREP, Bruker 1995) and SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.5208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                6368
_reflns_number_total             7351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201195f.txt
_cod_data_source_block           lfl23
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7011542
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.353073(16) 0.103046(16) 0.223627(17) 0.01730(6) Uani 1 1 d . . .
O1 O -0.00500(9) 0.16697(9) 0.42244(11) 0.0249(2) Uani 1 1 d . . .
O2 O 0.32864(10) 0.47521(9) 0.36582(11) 0.0271(2) Uani 1 1 d . . .
O3 O 0.36899(10) -0.04594(10) 0.23452(11) 0.0248(2) Uani 1 1 d . . .
H3O H 0.3392(18) -0.1087(19) 0.185(2) 0.036(6) Uiso 1 1 d . . .
O4 O 0.37481(10) 0.18715(9) 0.42823(10) 0.0233(2) Uani 1 1 d . . .
H4O H 0.441(2) 0.1990(18) 0.440(2) 0.039(6) Uiso 1 1 d . . .
O5 O 0.53935(9) 0.11800(9) 0.20458(10) 0.0228(2) Uani 1 1 d . . .
O6 O 0.60546(10) 0.20674(10) 0.40676(11) 0.0322(3) Uani 1 1 d . . .
O7 O 0.72080(10) 0.18620(10) 0.24363(12) 0.0320(3) Uani 1 1 d . . .
O8 O 0.29185(14) -0.24822(11) 0.06121(13) 0.0457(3) Uani 1 1 d . . .
O9 O 0.18153(18) -0.39987(14) 0.05487(17) 0.0725(6) Uani 1 1 d . . .
O10 O 0.19960(13) -0.25465(11) 0.23319(13) 0.0449(3) Uani 1 1 d . . .
O11 O 0.11334(12) 0.26365(11) 0.19429(13) 0.0372(3) Uani 1 1 d . . .
H11O H 0.101(2) 0.300(2) 0.266(2) 0.048(7) Uiso 1 1 d . . .
N1 N 0.37574(11) 0.25579(10) 0.18752(12) 0.0201(2) Uani 1 1 d . . .
H1N H 0.3189(16) 0.2880(15) 0.2211(18) 0.023(4) Uiso 1 1 d . . .
N2 N 0.32326(11) 0.03354(11) 0.01708(12) 0.0203(3) Uani 1 1 d . . .
H2N H 0.3448(16) -0.0247(16) -0.0189(17) 0.021(4) Uiso 1 1 d . . .
N3 N 0.16963(11) 0.05581(11) 0.22542(12) 0.0192(2) Uani 1 1 d . . .
H3N H 0.1401(16) 0.1086(16) 0.2375(17) 0.022(5) Uiso 1 1 d . . .
N4 N 0.08726(11) 0.39782(11) 0.45773(13) 0.0230(3) Uani 1 1 d . . .
N5 N 0.62310(11) 0.17077(10) 0.28551(12) 0.0223(3) Uani 1 1 d . . .
N6 N 0.22156(14) -0.30167(13) 0.11576(15) 0.0365(3) Uani 1 1 d . . .
C1 C 0.36566(14) 0.22754(13) 0.04373(15) 0.0255(3) Uani 1 1 d . . .
H1A H 0.4205 0.2825 0.0196 0.031 Uiso 1 1 calc R . .
H1B H 0.2869 0.2303 0.0213 0.031 Uiso 1 1 calc R . .
C2 C 0.39076(13) 0.11375(13) -0.03382(14) 0.0245(3) Uani 1 1 d . . .
H2A H 0.3704 0.0915 -0.1274 0.029 Uiso 1 1 calc R . .
H2B H 0.4740 0.1149 -0.0267 0.029 Uiso 1 1 calc R . .
C3 C 0.19704(13) 0.01329(13) -0.00839(14) 0.0239(3) Uani 1 1 d . . .
H3A H 0.1769 -0.0427 -0.0975 0.029 Uiso 1 1 calc R . .
H3B H 0.1741 0.0820 -0.0025 0.029 Uiso 1 1 calc R . .
C4 C 0.13404(13) -0.02667(13) 0.09227(14) 0.0236(3) Uani 1 1 d . . .
H4A H 0.0499 -0.0371 0.0793 0.028 Uiso 1 1 calc R . .
H4B H 0.1527 -0.0982 0.0820 0.028 Uiso 1 1 calc R . .
C5 C 0.12810(12) 0.01163(13) 0.32820(14) 0.0213(3) Uani 1 1 d . . .
H5A H 0.1560 0.0679 0.4149 0.026 Uiso 1 1 calc R . .
H5B H 0.1620 -0.0536 0.3138 0.026 Uiso 1 1 calc R . .
C6 C -0.00137(13) -0.02033(13) 0.32978(14) 0.0212(3) Uani 1 1 d . . .
C7 C -0.05673(14) -0.12993(13) 0.28251(15) 0.0250(3) Uani 1 1 d . . .
H7 H -0.0124 -0.1860 0.2482 0.030 Uiso 1 1 calc R . .
C8 C -0.17639(15) -0.15878(14) 0.28475(15) 0.0283(3) Uani 1 1 d . . .
H8 H -0.2135 -0.2339 0.2511 0.034 Uiso 1 1 calc R . .
C9 C -0.24020(14) -0.07678(14) 0.33649(15) 0.0272(3) Uani 1 1 d . . .
H9 H -0.3215 -0.0962 0.3402 0.033 Uiso 1 1 calc R . .
C10 C -0.18730(13) 0.03426(13) 0.38343(14) 0.0238(3) Uani 1 1 d . . .
H10 H -0.2320 0.0901 0.4175 0.029 Uiso 1 1 calc R . .
C11 C -0.06802(13) 0.06140(12) 0.37921(14) 0.0211(3) Uani 1 1 d . . .
C12 C -0.06589(13) 0.25611(13) 0.48030(16) 0.0257(3) Uani 1 1 d . . .
H12A H -0.1182 0.2437 0.5481 0.031 Uiso 1 1 calc R . .
H12B H -0.1121 0.2628 0.4128 0.031 Uiso 1 1 calc R . .
C13 C 0.02429(13) 0.35840(13) 0.54039(15) 0.0235(3) Uani 1 1 d . . .
C14 C 0.04079(14) 0.40780(14) 0.67590(16) 0.0272(3) Uani 1 1 d . . .
H14 H -0.0058 0.3784 0.7315 0.033 Uiso 1 1 calc R . .
C15 C 0.12635(15) 0.50051(15) 0.72817(16) 0.0314(4) Uani 1 1 d . . .
H15 H 0.1403 0.5353 0.8201 0.038 Uiso 1 1 calc R . .
C16 C 0.19109(14) 0.54136(14) 0.64337(17) 0.0296(3) Uani 1 1 d . . .
H16 H 0.2500 0.6049 0.6767 0.036 Uiso 1 1 calc R . .
C17 C 0.16928(13) 0.48879(13) 0.50951(16) 0.0248(3) Uani 1 1 d . . .
C18 C 0.23593(14) 0.53407(13) 0.41604(17) 0.0274(3) Uani 1 1 d . . .
H18A H 0.1847 0.5248 0.3432 0.033 Uiso 1 1 calc R . .
H18B H 0.2673 0.6135 0.4619 0.033 Uiso 1 1 calc R . .
C19 C 0.40844(13) 0.51367(12) 0.29033(15) 0.0227(3) Uani 1 1 d . . .
C20 C 0.41155(14) 0.61081(13) 0.27088(16) 0.0268(3) Uani 1 1 d . . .
H20 H 0.3558 0.6551 0.3092 0.032 Uiso 1 1 calc R . .
C21 C 0.49757(15) 0.64214(13) 0.19448(16) 0.0287(3) Uani 1 1 d . . .
H21 H 0.4998 0.7081 0.1806 0.034 Uiso 1 1 calc R . .
C22 C 0.57980(14) 0.57890(13) 0.13853(15) 0.0264(3) Uani 1 1 d . . .
H22 H 0.6391 0.6020 0.0883 0.032 Uiso 1 1 calc R . .
C23 C 0.57475(13) 0.48114(13) 0.15652(14) 0.0235(3) Uani 1 1 d . . .
H23 H 0.6304 0.4370 0.1170 0.028 Uiso 1 1 calc R . .
C24 C 0.48956(13) 0.44681(12) 0.23144(14) 0.0212(3) Uani 1 1 d . . .
C25 C 0.48289(13) 0.33814(12) 0.24567(15) 0.0212(3) Uani 1 1 d . . .
H25A H 0.5503 0.3065 0.2034 0.025 Uiso 1 1 calc R . .
H25B H 0.4878 0.3518 0.3399 0.025 Uiso 1 1 calc R . .
C26 C 0.42053(15) -0.05453(14) 0.34297(17) 0.0302(3) Uani 1 1 d . . .
H26A H 0.4960 -0.0054 0.3643 0.045 Uiso 1 1 calc R . .
H26B H 0.4300 -0.1305 0.3202 0.045 Uiso 1 1 calc R . .
H26C H 0.3709 -0.0337 0.4188 0.045 Uiso 1 1 calc R . .
C27 C 0.32164(15) 0.27938(13) 0.50324(15) 0.0267(3) Uani 1 1 d . . .
H27A H 0.3453 0.3381 0.4699 0.040 Uiso 1 1 calc R . .
H27B H 0.3458 0.3066 0.5954 0.040 Uiso 1 1 calc R . .
H27C H 0.2377 0.2561 0.4953 0.040 Uiso 1 1 calc R . .
C28 C 0.0583(2) 0.2955(2) 0.1072(2) 0.0594(7) Uani 1 1 d . . .
H28A H -0.0244 0.2880 0.1238 0.089 Uiso 1 1 calc R . .
H28B H 0.0703 0.2483 0.0166 0.089 Uiso 1 1 calc R . .
H28C H 0.0911 0.3722 0.1213 0.089 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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O4 92.16(5) . . ?
O3 Co1 N2 94.07(5) . . ?
O4 Co1 N2 173.46(5) . . ?
O3 Co1 N3 89.31(5) . . ?
O4 Co1 N3 95.51(5) . . ?
N2 Co1 N3 82.63(5) . . ?
O3 Co1 O5 81.23(4) . . ?
O4 Co1 O5 90.05(4) . . ?
N2 Co1 O5 92.82(4) . . ?
N3 Co1 O5 169.21(5) . . ?
O3 Co1 N1 166.18(5) . . ?
O4 Co1 N1 93.29(5) . . ?
N2 Co1 N1 81.06(5) . . ?
N3 Co1 N1 102.78(5) . . ?
O5 Co1 N1 86.07(4) . . ?
C11 O1 C12 117.97(12) . . ?
C19 O2 C18 117.17(12) . . ?
C26 O3 Co1 124.15(10) . . ?
C26 O3 H3O 107.7(15) . . ?
Co1 O3 H3O 127.6(15) . . ?
C27 O4 Co1 123.77(9) . . ?
C27 O4 H4O 113.5(17) . . ?
Co1 O4 H4O 103.6(16) . . ?
N5 O5 Co1 132.55(9) . . ?
C28 O11 H11O 108.9(18) . . ?
C1 N1 C25 111.48(11) . . ?
C1 N1 Co1 108.98(9) . . ?
C25 N1 Co1 115.63(9) . . ?
C1 N1 H1N 105.4(12) . . ?
C25 N1 H1N 106.3(12) . . ?
Co1 N1 H1N 108.5(12) . . ?
C2 N2 C3 113.47(12) . . ?
C2 N2 Co1 106.17(9) . . ?
C3 N2 Co1 108.00(9) . . ?
C2 N2 H2N 108.0(12) . . ?
C3 N2 H2N 107.9(13) . . ?
Co1 N2 H2N 113.4(12) . . ?
C4 N3 C5 111.38(12) . . ?
C4 N3 Co1 106.08(9) . . ?
C5 N3 Co1 113.98(9) . . ?
C4 N3 H3N 107.8(13) . . ?
C5 N3 H3N 107.8(12) . . ?
Co1 N3 H3N 109.7(13) . . ?
C13 N4 C17 117.99(14) . . ?
O7 N5 O6 120.91(13) . . ?
O7 N5 O5 119.12(13) . . ?
O6 N5 O5 119.97(12) . . ?
O9 N6 O10 121.17(16) . . ?
O9 N6 O8 120.00(16) . . ?
O10 N6 O8 118.70(15) . . ?
N1 C1 C2 111.17(12) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.92(12) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 108.87(12) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 109.13(12) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 113.65(12) . . ?
N3 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C11 118.77(14) . . ?
C7 C6 C5 121.35(14) . . ?
C11 C6 C5 119.88(13) . . ?
C6 C7 C8 120.99(15) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.21(15) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.22(15) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 118.71(15) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
O1 C11 C10 124.78(14) . . ?
O1 C11 C6 114.14(13) . . ?
C10 C11 C6 121.07(14) . . ?
O1 C12 C13 106.35(12) . . ?
O1 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O1 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.6 . . ?
N4 C13 C14 122.70(15) . . ?
N4 C13 C12 117.04(14) . . ?
C14 C13 C12 120.25(14) . . ?
C15 C14 C13 118.90(15) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 118.52(15) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 119.60(16) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N4 C17 C16 122.29(15) . . ?
N4 C17 C18 117.28(14) . . ?
C16 C17 C18 120.41(15) . . ?
O2 C18 C17 108.40(12) . . ?
O2 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O2 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O2 C19 C20 124.36(14) . . ?
O2 C19 C24 115.11(13) . . ?
C20 C19 C24 120.53(14) . . ?
C21 C20 C19 119.14(15) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 121.14(15) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.29(14) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 121.15(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 118.71(14) . . ?
C23 C24 C25 120.33(14) . . ?
C19 C24 C25 120.95(13) . . ?
N1 C25 C24 114.18(12) . . ?
N1 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 H28A 109.5 . . ?
O11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
Co1 O3 2.0941(12) . ?
Co1 O4 2.1103(12) . ?
Co1 N2 2.1306(14) . ?
Co1 N3 2.1418(13) . ?
Co1 O5 2.1828(12) . ?
Co1 N1 2.1985(13) . ?
O1 C11 1.3760(18) . ?
O1 C12 1.4376(18) . ?
O2 C19 1.3825(18) . ?
O2 C18 1.4427(18) . ?
O3 C26 1.4279(19) . ?
O3 H3O 0.83(2) . ?
O4 C27 1.4433(19) . ?
O4 H4O 0.78(2) . ?
O5 N5 1.2724(16) . ?
O6 N5 1.2610(17) . ?
O7 N5 1.2327(17) . ?
O8 N6 1.271(2) . ?
O9 N6 1.234(2) . ?
O10 N6 1.247(2) . ?
O11 C28 1.425(3) . ?
O11 H11O 0.78(2) . ?
N1 C1 1.4931(19) . ?
N1 C25 1.4947(19) . ?
N1 H1N 0.862(19) . ?
N2 C2 1.4805(19) . ?
N2 C3 1.4886(19) . ?
N2 H2N 0.815(19) . ?
N3 C4 1.4849(19) . ?
N3 C5 1.4931(18) . ?
N3 H3N 0.814(19) . ?
N4 C13 1.347(2) . ?
N4 C17 1.348(2) . ?
C1 C2 1.518(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.510(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.390(2) . ?
C6 C11 1.401(2) . ?
C7 C8 1.395(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C12 C13 1.505(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.394(2) . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.506(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.394(2) . ?
C19 C24 1.407(2) . ?
C20 C21 1.393(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.513(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O8 0.83(2) 1.84(2) 2.6638(19) 172(2) .
O3 H3O O10 0.83(2) 2.51(2) 3.1021(19) 129.9(18) .
O3 H3O N6 0.83(2) 2.53(2) 3.312(2) 158.4(19) .
O4 H4O O6 0.78(2) 1.95(2) 2.7000(18) 162(2) .
O4 H4O N5 0.78(2) 2.67(2) 3.2698(18) 135(2) .
O11 H11O N4 0.78(2) 2.04(2) 2.817(2) 174(2) .
N1 H1N O2 0.862(19) 2.390(19) 2.9922(18) 127.3(15) .
N1 H1N O11 0.862(19) 2.412(19) 3.128(2) 140.8(16) .
N2 H2N O5 0.815(19) 2.465(19) 3.1401(17) 140.9(16) 2_655
N2 H2N O7 0.815(19) 2.626(18) 3.2122(19) 130.2(15) 2_655
N3 H3N O11 0.814(19) 2.388(19) 3.138(2) 153.5(16) .
N3 H3N O1 0.814(19) 2.586(18) 3.0831(17) 120.9(15) .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co1 O3 C26 -19.54(12) . . . . ?
N2 Co1 O3 C26 162.41(12) . . . . ?
N3 Co1 O3 C26 -115.03(12) . . . . ?
O5 Co1 O3 C26 70.17(12) . . . . ?
N1 Co1 O3 C26 93.7(2) . . . . ?
O3 Co1 O4 C27 -148.58(11) . . . . ?
N2 Co1 O4 C27 14.1(5) . . . . ?
N3 Co1 O4 C27 -59.06(12) . . . . ?
O5 Co1 O4 C27 130.20(11) . . . . ?
N1 Co1 O4 C27 44.13(12) . . . . ?
O3 Co1 O5 N5 -100.68(13) . . . . ?
O4 Co1 O5 N5 -8.50(12) . . . . ?
N2 Co1 O5 N5 165.63(12) . . . . ?
N3 Co1 O5 N5 -129.7(2) . . . . ?
N1 Co1 O5 N5 84.79(12) . . . . ?
O3 Co1 N1 C1 66.8(2) . . . . ?
O4 Co1 N1 C1 179.85(10) . . . . ?
N2 Co1 N1 C1 -3.46(10) . . . . ?
N3 Co1 N1 C1 -83.74(10) . . . . ?
O5 Co1 N1 C1 90.02(10) . . . . ?
O3 Co1 N1 C25 -59.7(2) . . . . ?
O4 Co1 N1 C25 53.37(10) . . . . ?
N2 Co1 N1 C25 -129.94(10) . . . . ?
N3 Co1 N1 C25 149.78(10) . . . . ?
O5 Co1 N1 C25 -36.45(10) . . . . ?
O3 Co1 N2 C2 -138.20(9) . . . . ?
O4 Co1 N2 C2 59.2(4) . . . . ?
N3 Co1 N2 C2 133.02(10) . . . . ?
O5 Co1 N2 C2 -56.80(10) . . . . ?
N1 Co1 N2 C2 28.77(9) . . . . ?
O3 Co1 N2 C3 99.78(10) . . . . ?
O4 Co1 N2 C3 -62.8(4) . . . . ?
N3 Co1 N2 C3 11.01(10) . . . . ?
O5 Co1 N2 C3 -178.82(9) . . . . ?
N1 Co1 N2 C3 -93.24(10) . . . . ?
O3 Co1 N3 C4 -75.98(10) . . . . ?
O4 Co1 N3 C4 -168.09(9) . . . . ?
N2 Co1 N3 C4 18.22(9) . . . . ?
O5 Co1 N3 C4 -47.4(3) . . . . ?
N1 Co1 N3 C4 97.27(10) . . . . ?
O3 Co1 N3 C5 46.94(10) . . . . ?
O4 Co1 N3 C5 -45.16(10) . . . . ?
N2 Co1 N3 C5 141.14(11) . . . . ?
O5 Co1 N3 C5 75.5(2) . . . . ?
N1 Co1 N3 C5 -139.81(10) . . . . ?
Co1 O5 N5 O7 -163.19(10) . . . . ?
Co1 O5 N5 O6 16.6(2) . . . . ?
C25 N1 C1 C2 106.26(14) . . . . ?
Co1 N1 C1 C2 -22.57(15) . . . . ?
C3 N2 C2 C1 68.28(16) . . . . ?
Co1 N2 C2 C1 -50.18(13) . . . . ?
N1 C1 C2 N2 49.43(17) . . . . ?
C2 N2 C3 C4 -155.68(13) . . . . ?
Co1 N2 C3 C4 -38.27(14) . . . . ?
C5 N3 C4 C3 -169.10(12) . . . . ?
Co1 N3 C4 C3 -44.55(13) . . . . ?
N2 C3 C4 N3 56.81(16) . . . . ?
C4 N3 C5 C6 -60.65(16) . . . . ?
Co1 N3 C5 C6 179.37(10) . . . . ?
N3 C5 C6 C7 105.85(16) . . . . ?
N3 C5 C6 C11 -73.92(17) . . . . ?
C11 C6 C7 C8 -0.5(2) . . . . ?
C5 C6 C7 C8 179.77(13) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C7 C8 C9 C10 1.6(2) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C12 O1 C11 C10 2.2(2) . . . . ?
C12 O1 C11 C6 -177.22(13) . . . . ?
C9 C10 C11 O1 -179.73(13) . . . . ?
C9 C10 C11 C6 -0.4(2) . . . . ?
C7 C6 C11 O1 -179.49(13) . . . . ?
C5 C6 C11 O1 0.30(19) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C5 C6 C11 C10 -179.14(13) . . . . ?
C11 O1 C12 C13 169.63(12) . . . . ?
C17 N4 C13 C14 0.0(2) . . . . ?
C17 N4 C13 C12 -179.37(13) . . . . ?
O1 C12 C13 N4 72.81(17) . . . . ?
O1 C12 C13 C14 -106.59(16) . . . . ?
N4 C13 C14 C15 -0.8(2) . . . . ?
C12 C13 C14 C15 178.52(15) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C13 N4 C17 C16 0.7(2) . . . . ?
C13 N4 C17 C18 -177.85(13) . . . . ?
C15 C16 C17 N4 -0.6(2) . . . . ?
C15 C16 C17 C18 177.92(15) . . . . ?
C19 O2 C18 C17 -172.35(13) . . . . ?
N4 C17 C18 O2 -84.00(17) . . . . ?
C16 C17 C18 O2 97.40(17) . . . . ?
C18 O2 C19 C20 6.7(2) . . . . ?
C18 O2 C19 C24 -173.14(13) . . . . ?
O2 C19 C20 C21 178.84(15) . . . . ?
C24 C19 C20 C21 -1.3(2) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C20 C21 C22 C23 1.5(2) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C22 C23 C24 C19 -0.6(2) . . . . ?
C22 C23 C24 C25 177.71(14) . . . . ?
O2 C19 C24 C23 -178.37(13) . . . . ?
C20 C19 C24 C23 1.8(2) . . . . ?
O2 C19 C24 C25 3.3(2) . . . . ?
C20 C19 C24 C25 -176.53(14) . . . . ?
C1 N1 C25 C24 61.02(16) . . . . ?
Co1 N1 C25 C24 -173.78(9) . . . . ?
C23 C24 C25 N1 -115.55(15) . . . . ?
C19 C24 C25 N1 62.72(18) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139154645
