#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:35:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021637.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_2021637
loop_
_publ_author_name
'Han, Lizhi'
'Jin, Longyi'
'Wang, Enbo'
'Su, Zhongmin'
_publ_section_title
;
 Synthesis and characterization of two isostructural 3d--4f
 coordination compounds based on pyridine-2,6-dicarboxylic acid and
 4,4'-bipyridine
;
_journal_coeditor_code           LF3091
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619006004
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'(C10 H10 N2) [Co Tb2 (C7 H3 N O4)6 (C10 H9 N2)2 (H2 O)2], 8H2 O'
_chemical_formula_moiety
'C10 H10 N2 2+, C62 H40 Co N10 O26 Tb2 2-, 16(H2 O)'
_chemical_formula_sum            'C72 H82 Co N12 O42 Tb2'
_chemical_formula_weight         2164.26
_chemical_name_systematic
;4,4'-Bipyridine-1,1'-diium
diaquabis(μ₂-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)diterbium(III) octahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                98.5180(10)
_cell_angle_beta                 99.9010(10)
_cell_angle_gamma                102.7150(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8977(6)
_cell_length_b                   12.6490(6)
_cell_length_c                   14.8487(8)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_cell_volume                     2106.78(19)
_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12081
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1091
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+2.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                6962
_reflns_number_total             7395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lf3091sup1.cif
_cod_data_source_block           Tb
_cod_database_code               2021637
_cod_database_fobs_code          2021637
_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   0.651
_shelx_estimated_absorpt_t_max   0.695
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
Tb Tb1 0.42334(2) 0.19422(2) 0.28485(2) 0.02235(6) Uani d 1
Co Co1 0.000000 0.000000 0.000000 0.02368(13) Uani d 1
O O1 0.3032(3) -0.0800(2) 0.4374(2) 0.0563(8) Uani d 1
O O2 0.3390(2) 0.02105(18) 0.32881(16) 0.0355(5) Uani d 1
O O3 0.5422(2) 0.36242(18) 0.38396(15) 0.0346(5) Uani d 1
O O4 0.6351(2) 0.4667(2) 0.52259(17) 0.0444(7) Uani d 1
O O5 0.5305(2) 0.28005(19) 0.17751(16) 0.0335(5) Uani d 1
O O6 0.5562(3) 0.3959(2) 0.0790(2) 0.0575(8) Uani d 1
O O7 0.2544(2) 0.2370(2) 0.33648(17) 0.0363(5) Uani d 1
O O8 0.1154(2) 0.3301(2) 0.3381(2) 0.0494(7) Uani d 1
O O9 0.6107(2) 0.1490(2) 0.31880(16) 0.0363(5) Uani d 1
O O10 0.7402(2) 0.0543(3) 0.2847(2) 0.0588(8) Uani d 1
O O11 0.25987(19) 0.10806(19) 0.15117(16) 0.0318(5) Uani d 1
O O12 0.16742(19) -0.02932(19) 0.03111(16) 0.0334(5) Uani d 1
O O13 0.0436(2) 0.14535(19) 0.10167(16) 0.0331(5) Uani d 1
H H13A 0.112049 0.138855 0.129362 0.040 Uiso d 1
H H13B -0.001411 0.136975 0.140142 0.040 Uiso d 1
N N1 0.4566(2) 0.1960(2) 0.45596(18) 0.0261(6) Uani d 1
N N2 0.3489(2) 0.3452(2) 0.22002(18) 0.0278(6) Uani d 1
N N3 0.4515(2) 0.0388(2) 0.17121(17) 0.0239(5) Uani d 1
N N4 -0.0616(2) -0.0997(2) 0.09566(19) 0.0313(6) Uani d 1
N N5 -0.2806(3) -0.4077(2) 0.4122(2) 0.0424(7) Uani d 1
H H5 -0.308337 -0.446231 0.451867 0.051 Uiso calc 1
C C1 0.4092(3) 0.1063(3) 0.4874(2) 0.0313(7) Uani d 1
C C2 0.4218(4) 0.1058(3) 0.5815(3) 0.0463(10) Uani d 1
H H2 0.387385 0.041218 0.602410 0.056 Uiso calc 1
C C3 0.4850(4) 0.2003(4) 0.6449(3) 0.0504(10) Uani d 1
H H3 0.493946 0.201863 0.709903 0.061 Uiso calc 1
C C4 0.5354(3) 0.2932(3) 0.6122(3) 0.0436(9) Uani d 1
H H4 0.580373 0.358912 0.654164 0.052 Uiso calc 1
C C5 0.5181(3) 0.2872(3) 0.5169(2) 0.0295(7) Uani d 1
C C6 0.3440(3) 0.0067(3) 0.4118(3) 0.0355(8) Uani d 1
C C7 0.5689(3) 0.3811(3) 0.4719(2) 0.0307(7) Uani d 1
C C8 0.2551(3) 0.3738(3) 0.2442(2) 0.0342(8) Uani d 1
C C9 0.2067(4) 0.4505(4) 0.2056(3) 0.0549(11) Uani d 1
H H9 0.138532 0.468075 0.222358 0.066 Uiso calc 1
C C10 0.2596(5) 0.5015(4) 0.1418(4) 0.0712(15) Uani d 1
H H10 0.228694 0.555651 0.115191 0.085 Uiso calc 1
C C11 0.3575(4) 0.4734(4) 0.1168(3) 0.0536(11) Uani d 1
H H11 0.394858 0.507557 0.073086 0.064 Uiso calc 1
C C12 0.3996(3) 0.3937(3) 0.1576(2) 0.0339(7) Uani d 1
C C13 0.2033(3) 0.3095(3) 0.3119(2) 0.0335(7) Uani d 1
C C14 0.5044(3) 0.3541(3) 0.1357(2) 0.0343(8) Uani d 1
C C15 0.5537(3) 0.0100(3) 0.1842(2) 0.0308(7) Uani d 1
C C16 0.5729(4) -0.0762(3) 0.1250(3) 0.0485(10) Uani d 1
H H16 0.646370 -0.095222 0.135245 0.058 Uiso calc 1
C C17 0.4833(4) -0.1341(4) 0.0506(3) 0.0608(13) Uani d 1
H H17 0.494385 -0.193772 0.008960 0.073 Uiso calc 1
C C18 0.3775(4) -0.1049(3) 0.0370(3) 0.0455(9) Uani d 1
H H18 0.314833 -0.143884 -0.013747 0.055 Uiso calc 1
C C19 0.3647(3) -0.0174(3) 0.0991(2) 0.0270(7) Uani d 1
C C20 0.6430(3) 0.0771(3) 0.2690(2) 0.0340(8) Uani d 1
C C21 0.2553(3) 0.0234(3) 0.0931(2) 0.0259(7) Uani d 1
C C22 -0.1611(3) -0.1818(3) 0.0685(2) 0.0348(8) Uani d 1
H H22 -0.201329 -0.197538 0.005146 0.042 Uiso calc 1
C C23 -0.2069(3) -0.2436(3) 0.1279(2) 0.0349(8) Uani d 1
H H23 -0.277414 -0.300707 0.105490 0.042 Uiso calc 1
C C24 -0.1503(3) -0.2228(3) 0.2209(2) 0.0312(7) Uani d 1
C C25 -0.0469(3) -0.1388(3) 0.2488(2) 0.0379(8) Uani d 1
H H25 -0.004696 -0.121699 0.311693 0.046 Uiso calc 1
C C26 -0.0064(3) -0.0808(3) 0.1848(2) 0.0366(8) Uani d 1
H H26 0.064811 -0.024224 0.205018 0.044 Uiso calc 1
C C27 -0.3032(4) -0.4543(3) 0.3222(3) 0.0487(10) Uani d 1
H H27 -0.348442 -0.528643 0.301746 0.058 Uiso calc 1
C C28 -0.2620(4) -0.3960(3) 0.2591(3) 0.0464(10) Uani d 1
H H28 -0.278275 -0.429877 0.195166 0.056 Uiso calc 1
C C29 -0.1964(3) -0.2870(3) 0.2884(2) 0.0342(7) Uani d 1
C C30 -0.1742(4) -0.2417(3) 0.3821(3) 0.0467(10) Uani d 1
H H30 -0.129636 -0.167454 0.404756 0.056 Uiso calc 1
C C31 -0.2173(4) -0.3052(3) 0.4427(3) 0.0504(11) Uani d 1
H H31 -0.201131 -0.274365 0.507334 0.060 Uiso calc 1
O O14 0.0981(4) -0.2816(3) 0.0446(3) 0.0837(12) Uani d 1
H H14A 0.116521 -0.213833 0.040742 0.100 Uiso d 1
H H14B 0.135621 -0.315863 0.011802 0.100 Uiso d 1
O O15 -0.0270(4) -0.4283(3) 0.1420(3) 0.0858(11) Uani d 1
H H15A -0.001844 -0.391485 0.102894 0.103 Uiso d 1
H H15B -0.074674 -0.485175 0.106464 0.103 Uiso d 1
O O16 0.1138(3) 0.0639(3) 0.4102(2) 0.0653(9) Uani d 1
H H16A 0.147240 0.118555 0.388980 0.078 Uiso d 1
H H16B 0.047900 0.073015 0.420020 0.078 Uiso d 1
O O17 0.7826(4) 0.3307(4) 0.2248(3) 0.1116(16) Uani d 1
H H17A 0.715925 0.287608 0.222536 0.134 Uiso d 1
H H17B 0.836315 0.299958 0.244326 0.134 Uiso d 1
O O18 0.0997(3) -0.0688(3) 0.5499(3) 0.0787(11) Uani d 1
H H18A 0.156299 -0.054494 0.597051 0.094 Uiso d 1
H H18B 0.116249 -0.023124 0.514621 0.094 Uiso d 1
O O19 0.2308(3) -0.2146(3) 0.2416(2) 0.0797(11) Uani d 1
H H19A 0.258882 -0.145513 0.260807 0.096 Uiso d 1
H H19B 0.195102 -0.225943 0.184956 0.096 Uiso d 1
O O20 -0.0833(3) 0.1896(4) 0.2304(3) 0.0971(14) Uani d 1
H H20A -0.019061 0.228664 0.265782 0.116 Uiso d 1
H H20B -0.115701 0.141914 0.258972 0.116 Uiso d 1
O O21 0.2194(4) -0.3847(4) -0.0678(4) 0.1160(17) Uani d 1
H H21A 0.203411 -0.365805 -0.120177 0.139 Uiso d 1
H H21B 0.289591 -0.392045 -0.059657 0.139 Uiso d 1
N N6 0.1635(3) -0.2853(2) 0.4170(2) 0.0415(7) Uani d 1
H H6 0.204128 -0.230599 0.396207 0.050 Uiso calc 1
C C32 0.0819(4) -0.3642(3) 0.3571(3) 0.0446(9) Uani d 1
H H32 0.068083 -0.361485 0.292604 0.054 Uiso calc 1
C C33 0.0166(3) -0.4508(3) 0.3879(3) 0.0389(8) Uani d 1
H H33 -0.041095 -0.508091 0.344431 0.047 Uiso calc 1
C C34 0.0350(3) -0.4543(3) 0.4822(2) 0.0284(7) Uani d 1
C C35 0.1227(3) -0.3697(3) 0.5416(3) 0.0417(9) Uani d 1
H H35 0.139033 -0.369611 0.606528 0.050 Uiso calc 1
C C36 0.1861(4) -0.2860(3) 0.5073(3) 0.0474(10) Uani d 1
H H36 0.246178 -0.228517 0.548521 0.057 Uiso calc 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'
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'
Tb Tb -0.1723 4.1537 '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
O2 Tb1 O5 . . 145.44(8)
O2 Tb1 O11 . . 78.37(8)
O2 Tb1 N1 . . 64.42(8)
O2 Tb1 N2 . . 137.13(9)
O2 Tb1 N3 . . 71.80(8)
O3 Tb1 O2 . . 128.23(8)
O3 Tb1 O5 . . 78.50(8)
O3 Tb1 O7 . . 88.30(8)
O3 Tb1 O9 . . 79.10(9)
O3 Tb1 O11 . . 146.71(8)
O3 Tb1 N1 . . 63.89(8)
O3 Tb1 N2 . . 75.02(8)
O3 Tb1 N3 . . 137.70(8)
O5 Tb1 O11 . . 87.75(8)
O5 Tb1 N1 . . 137.21(8)
O5 Tb1 N2 . . 63.66(8)
O5 Tb1 N3 . . 73.68(8)
O7 Tb1 O2 . . 79.81(8)
O7 Tb1 O5 . . 127.59(8)
O7 Tb1 O9 . . 149.74(8)
O7 Tb1 O11 . . 76.29(8)
O7 Tb1 N1 . . 73.13(8)
O7 Tb1 N2 . . 63.93(8)
O7 Tb1 N3 . . 133.99(8)
O9 Tb1 O2 . . 86.57(8)
O9 Tb1 O5 . . 76.91(8)
O9 Tb1 O11 . . 127.29(8)
O9 Tb1 N1 . . 76.62(8)
O9 Tb1 N2 . . 136.11(9)
O9 Tb1 N3 . . 64.08(8)
O11 Tb1 N1 . . 135.00(8)
O11 Tb1 N2 . . 71.71(8)
O11 Tb1 N3 . . 63.22(8)
N1 Tb1 N2 . . 120.30(8)
N1 Tb1 N3 . . 121.84(8)
N3 Tb1 N2 . . 117.78(8)
O12 Co1 O12 2 . 180.0
O12 Co1 O13 2 . 85.89(9)
O12 Co1 O13 . . 94.12(9)
O12 Co1 O13 2 2 94.12(9)
O12 Co1 O13 . 2 85.88(9)
O12 Co1 N4 2 2 91.35(10)
O12 Co1 N4 . 2 88.65(10)
O12 Co1 N4 2 . 88.65(10)
O12 Co1 N4 . . 91.35(10)
O13 Co1 O13 . 2 180.0
O13 Co1 N4 2 . 88.03(10)
O13 Co1 N4 . . 91.97(10)
O13 Co1 N4 2 2 91.97(10)
O13 Co1 N4 . 2 88.03(10)
N4 Co1 N4 2 . 180.0
C6 O2 Tb1 . . 124.8(2)
C7 O3 Tb1 . . 126.3(2)
C14 O5 Tb1 . . 125.6(2)
C13 O7 Tb1 . . 125.9(2)
C20 O9 Tb1 . . 125.5(2)
C21 O11 Tb1 . . 124.7(2)
C21 O12 Co1 . . 129.3(2)
Co1 O13 H13A . . 97.2
Co1 O13 H13B . . 108.8
H13A O13 H13B . . 106.6
C1 N1 Tb1 . . 120.1(2)
C5 N1 Tb1 . . 120.6(2)
C5 N1 C1 . . 119.3(3)
C8 N2 Tb1 . . 120.2(2)
C8 N2 C12 . . 119.4(3)
C12 N2 Tb1 . . 120.3(2)
C15 N3 Tb1 . . 119.6(2)
C15 N3 C19 . . 119.4(3)
C19 N3 Tb1 . . 121.0(2)
C22 N4 Co1 . . 121.0(2)
C26 N4 Co1 . . 122.0(2)
C26 N4 C22 . . 116.9(3)
C27 N5 H5 . . 119.4
C31 N5 H5 . . 119.4
C31 N5 C27 . . 121.1(3)
N1 C1 C2 . . 121.7(3)
N1 C1 C6 . . 114.6(3)
C2 C1 C6 . . 123.7(3)
C1 C2 H2 . . 120.4
C1 C2 C3 . . 119.2(3)
C3 C2 H2 . . 120.4
C2 C3 H3 . . 120.4
C2 C3 C4 . . 119.1(3)
C4 C3 H3 . . 120.4
C3 C4 H4 . . 120.9
C5 C4 C3 . . 118.2(3)
C5 C4 H4 . . 120.9
N1 C5 C4 . . 122.6(3)
N1 C5 C7 . . 113.6(3)
C4 C5 C7 . . 123.8(3)
O1 C6 O2 . . 127.0(3)
O1 C6 C1 . . 117.1(3)
O2 C6 C1 . . 115.9(3)
O3 C7 C5 . . 115.5(3)
O4 C7 O3 . . 125.9(3)
O4 C7 C5 . . 118.6(3)
N2 C8 C9 . . 122.0(4)
N2 C8 C13 . . 114.1(3)
C9 C8 C13 . . 123.8(3)
C8 C9 H9 . . 120.7
C8 C9 C10 . . 118.6(4)
C10 C9 H9 . . 120.7
C9 C10 H10 . . 120.0
C11 C10 C9 . . 120.0(4)
C11 C10 H10 . . 120.0
C10 C11 H11 . . 121.1
C10 C11 C12 . . 117.9(4)
C12 C11 H11 . . 121.1
N2 C12 C11 . . 122.1(3)
N2 C12 C14 . . 114.5(3)
C11 C12 C14 . . 123.5(3)
O7 C13 C8 . . 115.8(3)
O8 C13 O7 . . 125.5(3)
O8 C13 C8 . . 118.7(3)
O5 C14 C12 . . 115.9(3)
O6 C14 O5 . . 126.1(3)
O6 C14 C12 . . 118.1(3)
N3 C15 C16 . . 122.0(3)
N3 C15 C20 . . 114.4(3)
C16 C15 C20 . . 123.7(3)
C15 C16 H16 . . 120.7
C17 C16 C15 . . 118.7(4)
C17 C16 H16 . . 120.7
C16 C17 H17 . . 120.2
C18 C17 C16 . . 119.6(4)
C18 C17 H17 . . 120.2
C17 C18 H18 . . 120.7
C17 C18 C19 . . 118.5(4)
C19 C18 H18 . . 120.7
N3 C19 C18 . . 121.9(3)
N3 C19 C21 . . 113.7(3)
C18 C19 C21 . . 124.4(3)
O9 C20 C15 . . 116.4(3)
O10 C20 O9 . . 126.2(3)
O10 C20 C15 . . 117.3(3)
O11 C21 C19 . . 116.8(3)
O12 C21 O11 . . 125.6(3)
O12 C21 C19 . . 117.5(3)
N4 C22 H22 . . 118.5
N4 C22 C23 . . 123.1(3)
C23 C22 H22 . . 118.5
C22 C23 H23 . . 120.0
C22 C23 C24 . . 119.9(3)
C24 C23 H23 . . 120.0
C23 C24 C25 . . 117.0(3)
C23 C24 C29 . . 122.2(3)
C25 C24 C29 . . 120.8(3)
C24 C25 H25 . . 120.3
C26 C25 C24 . . 119.5(3)
C26 C25 H25 . . 120.3
N4 C26 C25 . . 123.5(3)
N4 C26 H26 . . 118.2
C25 C26 H26 . . 118.2
N5 C27 H27 . . 119.7
N5 C27 C28 . . 120.6(3)
C28 C27 H27 . . 119.7
C27 C28 H28 . . 120.0
C27 C28 C29 . . 120.0(3)
C29 C28 H28 . . 120.0
C28 C29 C24 . . 120.6(3)
C30 C29 C24 . . 121.5(3)
C30 C29 C28 . . 117.8(3)
C29 C30 H30 . . 120.2
C29 C30 C31 . . 119.5(3)
C31 C30 H30 . . 120.2
N5 C31 C30 . . 121.0(3)
N5 C31 H31 . . 119.5
C30 C31 H31 . . 119.5
H14A O14 H14B . . 108.4
H15A O15 H15B . . 101.8
H16A O16 H16B . . 108.6
H17A O17 H17B . . 108.7
H18A O18 H18B . . 108.8
H19A O19 H19B . . 108.6
H20A O20 H20B . . 108.7
H21A O21 H21B . . 107.9
C32 N6 H6 . . 119.0
C32 N6 C36 . . 122.0(3)
C36 N6 H6 . . 119.0
N6 C32 H32 . . 119.9
N6 C32 C33 . . 120.2(4)
C33 C32 H32 . . 119.9
C32 C33 H33 . . 119.9
C32 C33 C34 . . 120.2(3)
C34 C33 H33 . . 119.9
C33 C34 C34 . 2_546 121.5(4)
C35 C34 C33 . . 117.0(3)
C35 C34 C34 . 2_546 121.5(4)
C34 C35 H35 . . 119.7
C36 C35 C34 . . 120.6(4)
C36 C35 H35 . . 119.7
N6 C36 C35 . . 120.1(4)
N6 C36 H36 . . 120.0
C35 C36 H36 . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Tb1 O2 . 2.431(2)
Tb1 O3 . 2.393(2)
Tb1 O5 . 2.439(2)
Tb1 O7 . 2.409(2)
Tb1 O9 . 2.411(2)
Tb1 O11 . 2.451(2)
Tb1 N1 . 2.499(3)
Tb1 N2 . 2.520(3)
Tb1 N3 . 2.515(3)
Co1 O12 2 2.092(2)
Co1 O12 . 2.092(2)
Co1 O13 . 2.102(2)
Co1 O13 2 2.102(2)
Co1 N4 2 2.151(3)
Co1 N4 . 2.151(3)
O1 C6 . 1.238(4)
O2 C6 . 1.266(4)
O3 C7 . 1.263(4)
O4 C7 . 1.240(4)
O5 C14 . 1.262(4)
O6 C14 . 1.239(4)
O7 C13 . 1.270(4)
O8 C13 . 1.243(4)
O9 C20 . 1.254(4)
O10 C20 . 1.244(4)
O11 C21 . 1.256(4)
O12 C21 . 1.252(4)
O13 H13A . 0.8735
O13 H13B . 0.8501
N1 C1 . 1.338(4)
N1 C5 . 1.332(4)
N2 C8 . 1.335(4)
N2 C12 . 1.340(4)
N3 C15 . 1.335(4)
N3 C19 . 1.338(4)
N4 C22 . 1.347(4)
N4 C26 . 1.333(4)
N5 H5 . 0.8800
N5 C27 . 1.334(5)
N5 C31 . 1.316(5)
C1 C2 . 1.380(5)
C1 C6 . 1.517(5)
C2 H2 . 0.9500
C2 C3 . 1.382(6)
C3 H3 . 0.9500
C3 C4 . 1.390(5)
C4 H4 . 0.9500
C4 C5 . 1.382(5)
C5 C7 . 1.511(4)
C8 C9 . 1.378(5)
C8 C13 . 1.512(5)
C9 H9 . 0.9500
C9 C10 . 1.384(7)
C10 H10 . 0.9500
C10 C11 . 1.382(7)
C11 H11 . 0.9500
C11 C12 . 1.391(5)
C12 C14 . 1.510(5)
C15 C16 . 1.382(5)
C15 C20 . 1.505(5)
C16 H16 . 0.9500
C16 C17 . 1.380(6)
C17 H17 . 0.9500
C17 C18 . 1.378(6)
C18 H18 . 0.9500
C18 C19 . 1.385(5)
C19 C21 . 1.495(5)
C22 H22 . 0.9500
C22 C23 . 1.366(5)
C23 H23 . 0.9500
C23 C24 . 1.388(5)
C24 C25 . 1.390(5)
C24 C29 . 1.483(4)
C25 H25 . 0.9500
C25 C26 . 1.372(5)
C26 H26 . 0.9500
C27 H27 . 0.9500
C27 C28 . 1.366(5)
C28 H28 . 0.9500
C28 C29 . 1.390(5)
C29 C30 . 1.380(5)
C30 H30 . 0.9500
C30 C31 . 1.382(5)
C31 H31 . 0.9500
O14 H14A . 0.8500
O14 H14B . 0.8499
O15 H15A . 0.8501
O15 H15B . 0.8499
O16 H16A . 0.8504
O16 H16B . 0.8500
O17 H17A . 0.8503
O17 H17B . 0.8498
O18 H18A . 0.8501
O18 H18B . 0.8497
O19 H19A . 0.8500
O19 H19B . 0.8501
O20 H20A . 0.8499
O20 H20B . 0.8498
O21 H21A . 0.8502
O21 H21B . 0.8502
N6 H6 . 0.8800
N6 C32 . 1.321(5)
N6 C36 . 1.324(5)
C32 H32 . 0.9500
C32 C33 . 1.382(5)
C33 H33 . 0.9500
C33 C34 . 1.389(5)
C34 C34 2_546 1.489(6)
C34 C35 . 1.387(5)
C35 H35 . 0.9500
C35 C36 . 1.375(5)
C36 H36 . 0.9500
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
Tb1 O2 C6 O1 . . -179.4(3)
Tb1 O2 C6 C1 . . -0.8(4)
Tb1 O3 C7 O4 . . 176.4(3)
Tb1 O3 C7 C5 . . -0.9(4)
Tb1 O5 C14 O6 . . -177.7(3)
Tb1 O5 C14 C12 . . 1.9(4)
Tb1 O7 C13 O8 . . 179.2(3)
Tb1 O7 C13 C8 . . -0.2(4)
Tb1 O9 C20 O10 . . 178.5(3)
Tb1 O9 C20 C15 . . -3.6(4)
Tb1 O11 C21 O12 . . 171.1(2)
Tb1 O11 C21 C19 . . -8.9(4)
Tb1 N1 C1 C2 . . -177.3(3)
Tb1 N1 C1 C6 . . 3.8(4)
Tb1 N1 C5 C4 . . 177.8(3)
Tb1 N1 C5 C7 . . -3.6(4)
Tb1 N2 C8 C9 . . -175.5(3)
Tb1 N2 C8 C13 . . 0.6(4)
Tb1 N2 C12 C11 . . 176.8(3)
Tb1 N2 C12 C14 . . -2.9(4)
Tb1 N3 C15 C16 . . 178.6(3)
Tb1 N3 C15 C20 . . 0.1(4)
Tb1 N3 C19 C18 . . -178.4(3)
Tb1 N3 C19 C21 . . 1.4(3)
Co1 O12 C21 O11 . . -0.1(5)
Co1 O12 C21 C19 . . 179.9(2)
Co1 N4 C22 C23 . . -176.6(3)
Co1 N4 C26 C25 . . 176.2(3)
N1 C1 C2 C3 . . -0.1(6)
N1 C1 C6 O1 . . 176.8(3)
N1 C1 C6 O2 . . -2.0(5)
N1 C5 C7 O3 . . 3.0(4)
N1 C5 C7 O4 . . -174.6(3)
N2 C8 C9 C10 . . -2.0(7)
N2 C8 C13 O7 . . -0.3(4)
N2 C8 C13 O8 . . -179.7(3)
N2 C12 C14 O5 . . 0.8(4)
N2 C12 C14 O6 . . -179.6(3)
N3 C15 C16 C17 . . -0.2(6)
N3 C15 C20 O9 . . 2.1(4)
N3 C15 C20 O10 . . -179.8(3)
N3 C19 C21 O11 . . 4.5(4)
N3 C19 C21 O12 . . -175.5(3)
N4 C22 C23 C24 . . 0.0(6)
N5 C27 C28 C29 . . -0.3(7)
C1 N1 C5 C4 . . 0.0(5)
C1 N1 C5 C7 . . 178.6(3)
C1 C2 C3 C4 . . -0.7(7)
C2 C1 C6 O1 . . -2.1(6)
C2 C1 C6 O2 . . 179.1(4)
C2 C3 C4 C5 . . 1.0(6)
C3 C4 C5 N1 . . -0.7(6)
C3 C4 C5 C7 . . -179.2(4)
C4 C5 C7 O3 . . -178.5(4)
C4 C5 C7 O4 . . 4.0(5)
C5 N1 C1 C2 . . 0.4(5)
C5 N1 C1 C6 . . -178.5(3)
C6 C1 C2 C3 . . 178.7(4)
C8 N2 C12 C11 . . -0.1(5)
C8 N2 C12 C14 . . -179.8(3)
C8 C9 C10 C11 . . 1.2(8)
C9 C8 C13 O7 . . 175.7(4)
C9 C8 C13 O8 . . -3.7(5)
C9 C10 C11 C12 . . 0.0(8)
C10 C11 C12 N2 . . -0.6(6)
C10 C11 C12 C14 . . 179.1(4)
C11 C12 C14 O5 . . -178.9(4)
C11 C12 C14 O6 . . 0.7(6)
C12 N2 C8 C9 . . 1.4(5)
C12 N2 C8 C13 . . 177.5(3)
C13 C8 C9 C10 . . -177.7(4)
C15 N3 C19 C18 . . -0.1(5)
C15 N3 C19 C21 . . 179.8(3)
C15 C16 C17 C18 . . 0.1(7)
C16 C15 C20 O9 . . -176.4(4)
C16 C15 C20 O10 . . 1.6(5)
C16 C17 C18 C19 . . 0.1(7)
C17 C18 C19 N3 . . -0.1(6)
C17 C18 C19 C21 . . -180.0(4)
C18 C19 C21 O11 . . -175.6(3)
C18 C19 C21 O12 . . 4.4(5)
C19 N3 C15 C16 . . 0.2(5)
C19 N3 C15 C20 . . -178.3(3)
C20 C15 C16 C17 . . 178.2(4)
C22 N4 C26 C25 . . -1.2(6)
C22 C23 C24 C25 . . -0.6(5)
C22 C23 C24 C29 . . 179.7(3)
C23 C24 C25 C26 . . 0.3(5)
C23 C24 C29 C28 . . 29.0(6)
C23 C24 C29 C30 . . -152.1(4)
C24 C25 C26 N4 . . 0.6(6)
C24 C29 C30 C31 . . -178.9(4)
C25 C24 C29 C28 . . -150.7(4)
C25 C24 C29 C30 . . 28.2(6)
C26 N4 C22 C23 . . 0.9(5)
C27 N5 C31 C30 . . 1.2(7)
C27 C28 C29 C24 . . 179.5(4)
C27 C28 C29 C30 . . 0.6(6)
C28 C29 C30 C31 . . 0.0(6)
C29 C24 C25 C26 . . -180.0(3)
C29 C30 C31 N5 . . -0.9(7)
C31 N5 C27 C28 . . -0.6(7)
N6 C32 C33 C34 . . 1.1(6)
C32 N6 C36 C35 . . -0.9(6)
C32 C33 C34 C34 . 2_546 179.2(4)
C32 C33 C34 C35 . . -1.7(5)
C33 C34 C35 C36 . . 1.0(6)
C34 C34 C35 C36 2_546 . -179.9(4)
C34 C35 C36 N6 . . 0.2(6)
C36 N6 C32 C33 . . 0.3(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308077
