#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021833.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_7021833
loop_
_publ_author_name
'Sun, Wen-Bin'
'Han, Bing-Lu'
'Lin, Po-Heng'
'Li, Hong-Feng'
'Chen, Peng'
'Tian, Yong-Mei'
'Murugesu, Muralee'
'Yan, Peng-Fei'
_publ_section_title
;
 Series of dinuclear and tetranuclear lanthanide clusters encapsulated by
 salen-type and β-diketionate ligands: single-molecule magnet and
 fluorescence properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13397
_journal_page_last               13403
_journal_paper_doi               10.1039/c3dt51227d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C63 H76 N4 O19 Tb4'
_chemical_formula_weight         1828.96
_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                 115.9440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4209(13)
_cell_length_b                   14.9879(8)
_cell_length_c                   21.0093(11)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.16
_cell_volume                     7198.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX 2 (Bruker, 2007)'
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25792
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_T_max  0.5367
_exptl_absorpt_correction_T_min  0.4384
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8903
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+74.4291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                5378
_reflns_number_total             8903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51227d.txt
_cod_data_source_block           42
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021833
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
Tb1 Tb 0.676211(14) 0.18815(2) -0.047298(19) 0.04117(11) Uani 1 1 d .
Tb2 Tb 0.673615(16) 0.43021(3) -0.05473(2) 0.04815(12) Uani 1 1 d .
N2 N 0.6251(3) 0.4243(4) 0.0289(4) 0.0501(16) Uani 1 1 d .
N1 N 0.7100(3) 0.5471(5) 0.0406(4) 0.0559(18) Uani 1 1 d .
C1 C 0.6752(4) 0.5603(6) 0.0797(5) 0.065(2) Uani 1 1 d .
H1A H 0.6412 0.5965 0.0520 0.078 Uiso 1 1 calc R
H1B H 0.6983 0.5915 0.1237 0.078 Uiso 1 1 calc R
C2 C 0.6561(4) 0.4714(6) 0.0955(5) 0.061(2) Uani 1 1 d .
H2A H 0.6898 0.4371 0.1269 0.073 Uiso 1 1 calc R
H2B H 0.6306 0.4799 0.1184 0.073 Uiso 1 1 calc R
C3 C 0.7512(4) 0.6013(6) 0.0514(5) 0.061(2) Uani 1 1 d .
H3A H 0.7569 0.6460 0.0845 0.073 Uiso 1 1 calc R
C4 C 0.7908(3) 0.6016(5) 0.0177(5) 0.055(2) Uani 1 1 d .
C5 C 0.8006(3) 0.5256(5) -0.0143(4) 0.0457(18) Uani 1 1 d .
C6 C 0.8388(4) 0.5336(6) -0.0467(5) 0.062(2) Uani 1 1 d .
H6A H 0.8459 0.4843 -0.0686 0.074 Uiso 1 1 calc R
C7 C 0.8656(4) 0.6141(7) -0.0462(6) 0.073(3) Uani 1 1 d .
H7A H 0.8902 0.6184 -0.0683 0.088 Uiso 1 1 calc R
C8 C 0.8562(4) 0.6875(7) -0.0136(6) 0.081(3) Uani 1 1 d .
H8A H 0.8745 0.7412 -0.0135 0.097 Uiso 1 1 calc R
C9 C 0.8195(4) 0.6820(6) 0.0194(6) 0.073(3) Uani 1 1 d .
H9A H 0.8140 0.7314 0.0425 0.088 Uiso 1 1 calc R
C10 C 0.5719(3) 0.4023(6) 0.0118(5) 0.057(2) Uani 1 1 d .
H10A H 0.5569 0.4173 0.0435 0.069 Uiso 1 1 calc R
C11 C 0.5328(3) 0.3560(6) -0.0525(5) 0.061(2) Uani 1 1 d .
C12 C 0.5514(3) 0.3125(6) -0.0978(4) 0.053(2) Uani 1 1 d .
C13 C 0.5103(4) 0.2692(8) -0.1574(5) 0.074(3) Uani 1 1 d .
H13A H 0.5220 0.2419 -0.1888 0.089 Uiso 1 1 calc R
C14 C 0.4512(4) 0.2665(10) -0.1704(6) 0.103(4) Uani 1 1 d .
H14A H 0.4243 0.2347 -0.2089 0.124 Uiso 1 1 calc R
C15 C 0.4333(4) 0.3107(9) -0.1265(6) 0.103(4) Uani 1 1 d .
H15A H 0.3938 0.3117 -0.1370 0.124 Uiso 1 1 calc R
C16 C 0.4727(4) 0.3535(8) -0.0674(6) 0.081(3) Uani 1 1 d .
H16A H 0.4601 0.3811 -0.0369 0.097 Uiso 1 1 calc R
C17 C 0.5243(5) 0.6462(8) -0.1327(6) 0.104(4) Uani 1 1 d .
H17A H 0.5068 0.6098 -0.1095 0.156 Uiso 1 1 calc R
H17B H 0.4974 0.6531 -0.1817 0.156 Uiso 1 1 calc R
H17C H 0.5335 0.7038 -0.1105 0.156 Uiso 1 1 calc R
C18 C 0.5802(4) 0.6018(7) -0.1270(5) 0.069(3) Uani 1 1 d .
C19 C 0.6125(4) 0.6410(7) -0.1571(6) 0.083(3) Uani 1 1 d .
H19A H 0.6003 0.6966 -0.1782 0.099 Uiso 1 1 calc R
C20 C 0.6615(4) 0.6049(7) -0.1587(5) 0.072(3) Uani 1 1 d .
C21 C 0.6938(5) 0.6543(9) -0.1940(7) 0.119(5) Uani 1 1 d .
H21A H 0.7270 0.6199 -0.1897 0.178 Uiso 1 1 calc R
H21B H 0.7067 0.7111 -0.1715 0.178 Uiso 1 1 calc R
H21C H 0.6680 0.6631 -0.2432 0.178 Uiso 1 1 calc R
C22 C 0.6024(5) 0.2110(8) 0.1203(6) 0.098(4) Uani 1 1 d .
H22A H 0.6381 0.2422 0.1484 0.147 Uiso 1 1 calc R
H22B H 0.5987 0.1608 0.1464 0.147 Uiso 1 1 calc R
H22C H 0.5698 0.2504 0.1090 0.147 Uiso 1 1 calc R
C23 C 0.6035(4) 0.1790(6) 0.0530(6) 0.068(3) Uani 1 1 d .
C24 C 0.5564(4) 0.1312(7) 0.0041(6) 0.075(3) Uani 1 1 d .
H24A H 0.5247 0.1222 0.0143 0.090 Uiso 1 1 calc R
C25 C 0.5527(4) 0.0965(7) -0.0575(6) 0.078(3) Uani 1 1 d .
C26 C 0.5002(5) 0.0405(9) -0.1030(7) 0.123(5) Uani 1 1 d .
H26A H 0.5039 0.0210 -0.1443 0.184 Uiso 1 1 calc R
H26B H 0.4653 0.0755 -0.1170 0.184 Uiso 1 1 calc R
H26C H 0.4981 -0.0104 -0.0765 0.184 Uiso 1 1 calc R
C27 C 0.7320(4) 0.3802(7) -0.1940(5) 0.074(3) Uani 1 1 d .
H27A H 0.7311 0.4302 -0.1659 0.111 Uiso 1 1 calc R
H27B H 0.7068 0.3918 -0.2429 0.111 Uiso 1 1 calc R
H27C H 0.7713 0.3711 -0.1880 0.111 Uiso 1 1 calc R
C28 C 0.7111(3) 0.2971(6) -0.1703(4) 0.050(2) Uani 1 1 d .
C29 C 0.7095(4) 0.2169(6) -0.2043(5) 0.062(2) Uani 1 1 d .
H29A H 0.7270 0.2162 -0.2350 0.074 Uiso 1 1 calc R
C30 C 0.6845(3) 0.1390(6) -0.1971(5) 0.057(2) Uani 1 1 d .
C31 C 0.6796(5) 0.0614(7) -0.2471(5) 0.080(3) Uani 1 1 d .
H31A H 0.6613 0.0115 -0.2364 0.120 Uiso 1 1 calc R
H31B H 0.7180 0.0446 -0.2409 0.120 Uiso 1 1 calc R
H31C H 0.6565 0.0797 -0.2952 0.120 Uiso 1 1 calc R
O1 O 0.7763(2) 0.4462(3) -0.0139(3) 0.0492(13) Uani 1 1 d .
O2 O 0.6076(2) 0.3106(4) -0.0863(3) 0.0501(13) Uani 1 1 d .
O3 O 0.72310(19) 0.3147(3) 0.0227(3) 0.0413(11) Uani 1 1 d D
H3 H 0.7143 0.3073 0.0567 0.05(2) Uiso 1 1 d RD
O4 O 0.6828(2) 0.5316(4) -0.1313(3) 0.0685(17) Uani 1 1 d .
O5 O 0.5935(2) 0.5292(4) -0.0935(3) 0.0674(17) Uani 1 1 d .
O6 O 0.6497(2) 0.1980(4) 0.0465(3) 0.0547(14) Uani 1 1 d .
O7 O 0.5911(2) 0.1054(4) -0.0808(3) 0.0679(17) Uani 1 1 d .
O8 O 0.6954(2) 0.3064(3) -0.1203(3) 0.0478(12) Uani 1 1 d .
O9 O 0.6649(2) 0.1242(4) -0.1522(3) 0.0598(15) Uani 1 1 d .
O10 O 0.5692(7) -0.0289(16) -0.2045(12) 0.151(9) Uani 0.50 1 d PU
H10C H 0.5989 -0.1294 -0.2280 0.226 Uiso 0.50 1 d PR
H10B H 0.5714 -0.1456 -0.1751 0.226 Uiso 0.50 1 d PR
H10D H 0.6325 -0.0988 -0.1489 0.226 Uiso 0.50 1 d PR
C32 C 0.5964(15) -0.1032(15) -0.1979(13) 0.167(17) Uani 0.50 1 d PU
H32A H 0.5941 0.0145 -0.1858 0.250 Uiso 0.50 1 d PR
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Tb1 O7 77.2(2) . .
O9 Tb1 O6 150.2(2) . .
O7 Tb1 O6 73.6(2) . .
O9 Tb1 O3 137.98(18) . .
O7 Tb1 O3 139.75(19) . .
O6 Tb1 O3 71.38(18) . .
O9 Tb1 O3 82.64(18) . 7_655
O7 Tb1 O3 145.88(19) . 7_655
O6 Tb1 O3 119.65(18) . 7_655
O3 Tb1 O3 71.31(18) . 7_655
O9 Tb1 O1 89.2(2) . 7_655
O7 Tb1 O1 84.19(19) . 7_655
O6 Tb1 O1 82.31(18) . 7_655
O3 Tb1 O1 109.77(17) . 7_655
O3 Tb1 O1 68.19(16) 7_655 7_655
O9 Tb1 O2 102.86(19) . .
O7 Tb1 O2 82.2(2) . .
O6 Tb1 O2 78.88(17) . .
O3 Tb1 O2 72.28(17) . .
O3 Tb1 O2 129.50(16) 7_655 .
O1 Tb1 O2 159.25(16) 7_655 .
O9 Tb1 O8 71.76(19) . .
O7 Tb1 O8 126.33(19) . .
O6 Tb1 O8 131.85(17) . .
O3 Tb1 O8 68.79(16) . .
O3 Tb1 O8 70.71(15) 7_655 .
O1 Tb1 O8 136.46(15) 7_655 .
O2 Tb1 O8 64.13(15) . .
O9 Tb1 Tb2 112.47(15) . .
O7 Tb1 Tb2 121.61(16) . .
O6 Tb1 Tb2 88.09(13) . .
O3 Tb1 Tb2 39.09(11) . .
O3 Tb1 Tb2 91.43(11) 7_655 .
O1 Tb1 Tb2 148.58(13) 7_655 .
O2 Tb1 Tb2 39.57(12) . .
O8 Tb1 Tb2 43.77(11) . .
O9 Tb1 Tb1 112.20(13) . 7_655
O7 Tb1 Tb1 168.27(16) . 7_655
O6 Tb1 Tb1 96.22(14) . 7_655
O3 Tb1 Tb1 35.68(10) . 7_655
O3 Tb1 Tb1 35.63(12) 7_655 7_655
O1 Tb1 Tb1 88.81(12) 7_655 7_655
O2 Tb1 Tb1 101.80(12) . 7_655
O8 Tb1 Tb1 64.80(12) . 7_655
Tb2 Tb1 Tb1 62.488(11) . 7_655
O9 Tb1 Tb2 91.07(14) . 7_655
O7 Tb1 Tb2 118.90(16) . 7_655
O6 Tb1 Tb2 97.97(13) . 7_655
O3 Tb1 Tb2 85.27(10) . 7_655
O3 Tb1 Tb2 33.88(11) 7_655 7_655
O1 Tb1 Tb2 35.26(11) 7_655 7_655
O2 Tb1 Tb2 157.20(13) . 7_655
O8 Tb1 Tb2 104.52(11) . 7_655
Tb2 Tb1 Tb2 118.295(11) . 7_655
Tb1 Tb1 Tb2 55.808(10) 7_655 7_655
O4 Tb2 O3 142.21(17) . .
O4 Tb2 O2 126.0(2) . .
O3 Tb2 O2 74.38(17) . .
O4 Tb2 O5 71.29(19) . .
O3 Tb2 O5 146.00(18) . .
O2 Tb2 O5 88.84(19) . .
O4 Tb2 O1 75.76(19) . .
O3 Tb2 O1 69.55(16) . .
O2 Tb2 O1 135.79(17) . .
O5 Tb2 O1 135.04(19) . .
O4 Tb2 N1 89.0(2) . .
O3 Tb2 N1 93.6(2) . .
O2 Tb2 N1 136.59(19) . .
O5 Tb2 N1 78.3(2) . .
O1 Tb2 N1 71.27(19) . .
O4 Tb2 O8 89.45(19) . .
O3 Tb2 O8 69.71(16) . .
O2 Tb2 O8 65.32(16) . .
O5 Tb2 O8 129.7(2) . .
O1 Tb2 O8 78.59(17) . .
N1 Tb2 O8 149.25(18) . .
O4 Tb2 N2 137.1(2) . .
O3 Tb2 N2 76.69(18) . .
O2 Tb2 N2 70.5(2) . .
O5 Tb2 N2 69.8(2) . .
O1 Tb2 N2 122.7(2) . .
N1 Tb2 N2 66.1(2) . .
O8 Tb2 N2 129.83(19) . .
O4 Tb2 Tb1 133.27(16) . .
O3 Tb2 Tb1 40.00(12) . .
O2 Tb2 Tb1 41.02(12) . .
O5 Tb2 Tb1 129.80(16) . .
O1 Tb2 Tb1 95.09(12) . .
N1 Tb2 Tb1 131.98(16) . .
O8 Tb2 Tb1 44.06(11) . .
N2 Tb2 Tb1 86.62(15) . .
O4 Tb2 Tb1 108.11(14) . 7_655
O3 Tb2 Tb1 34.68(11) . 7_655
O2 Tb2 Tb1 102.46(12) . 7_655
O5 Tb2 Tb1 165.38(17) . 7_655
O1 Tb2 Tb1 35.85(12) . 7_655
N1 Tb2 Tb1 87.06(14) . 7_655
O8 Tb2 Tb1 64.36(11) . 7_655
N2 Tb2 Tb1 104.97(14) . 7_655
Tb1 Tb2 Tb1 61.705(11) . 7_655
C10 N2 C2 117.3(7) . .
C10 N2 Tb2 125.7(6) . .
C2 N2 Tb2 115.1(5) . .
C3 N1 C1 118.1(8) . .
C3 N1 Tb2 125.2(6) . .
C1 N1 Tb2 116.2(5) . .
N1 C1 C2 109.7(7) . .
N1 C1 H1A 109.7 . .
C2 C1 H1A 109.7 . .
N1 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 108.1(7) . .
N2 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
N2 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N1 C3 C4 127.5(8) . .
N1 C3 H3A 116.3 . .
C4 C3 H3A 116.3 . .
C5 C4 C9 120.7(8) . .
C5 C4 C3 122.3(8) . .
C9 C4 C3 117.0(8) . .
O1 C5 C4 122.6(7) . .
O1 C5 C6 119.6(7) . .
C4 C5 C6 117.8(7) . .
C7 C6 C5 120.7(8) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C8 C7 C6 120.6(9) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C7 C8 C9 120.3(9) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C8 C9 C4 119.7(9) . .
C8 C9 H9A 120.1 . .
C4 C9 H9A 120.1 . .
N2 C10 C11 126.4(7) . .
N2 C10 H10A 116.8 . .
C11 C10 H10A 116.8 . .
C12 C11 C16 119.4(9) . .
C12 C11 C10 123.8(7) . .
C16 C11 C10 116.8(8) . .
O2 C12 C13 118.3(7) . .
O2 C12 C11 122.6(8) . .
C13 C12 C11 119.1(7) . .
C12 C13 C14 120.4(9) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C15 C14 C13 119.9(11) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 120.9(9) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
C15 C16 C11 120.2(10) . .
C15 C16 H16A 119.9 . .
C11 C16 H16A 119.9 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O5 C18 C19 124.0(8) . .
O5 C18 C17 115.8(9) . .
C19 C18 C17 120.2(9) . .
C18 C19 C20 125.2(9) . .
C18 C19 H19A 117.4 . .
C20 C19 H19A 117.4 . .
O4 C20 C19 123.5(9) . .
O4 C20 C21 115.9(8) . .
C19 C20 C21 120.6(9) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6 C23 C24 125.1(9) . .
O6 C23 C22 115.3(10) . .
C24 C23 C22 119.6(8) . .
C25 C24 C23 125.4(8) . .
C25 C24 H24A 117.3 . .
C23 C24 H24A 117.3 . .
O7 C25 C24 125.4(9) . .
O7 C25 C26 115.3(11) . .
C24 C25 C26 119.2(9) . .
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 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O8 C28 C29 124.4(8) . .
O8 C28 C27 117.2(8) . .
C29 C28 C27 118.4(7) . .
C30 C29 C28 126.2(8) . .
C30 C29 H29A 116.9 . .
C28 C29 H29A 116.9 . .
O9 C30 C29 125.9(8) . .
O9 C30 C31 115.9(8) . .
C29 C30 C31 118.2(8) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C5 O1 Tb2 121.6(4) . .
C5 O1 Tb1 128.2(4) . 7_655
Tb2 O1 Tb1 108.89(19) . 7_655
C12 O2 Tb2 127.6(5) . .
C12 O2 Tb1 129.1(5) . .
Tb2 O2 Tb1 99.41(17) . .
Tb2 O3 Tb1 100.92(18) . .
Tb2 O3 Tb1 111.45(18) . 7_655
Tb1 O3 Tb1 108.69(18) . 7_655
Tb2 O3 H3 115.2 . .
Tb1 O3 H3 99.8 . .
Tb1 O3 H3 118.2 7_655 .
C20 O4 Tb2 138.5(6) . .
C18 O5 Tb2 135.9(5) . .
C23 O6 Tb1 133.8(6) . .
C25 O7 Tb1 135.1(7) . .
C28 O8 Tb2 138.6(5) . .
C28 O8 Tb1 129.2(5) . .
Tb2 O8 Tb1 92.17(15) . .
C30 O9 Tb1 135.7(6) . .
C32 O10 H32A 110.2 . .
O10 C32 H10C 125.9 . .
O10 C32 H10B 98.9 . .
H10C C32 H10B 108.7 . .
O10 C32 H10D 104.6 . .
H10C C32 H10D 119.5 . .
H10B C32 H10D 91.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O9 2.304(6) .
Tb1 O7 2.320(5) .
Tb1 O6 2.349(5) .
Tb1 O3 2.377(5) .
Tb1 O3 2.380(4) 7_655
Tb1 O1 2.410(5) 7_655
Tb1 O2 2.416(5) .
Tb1 O8 2.527(5) .
Tb1 Tb2 3.6307(6) .
Tb1 Tb1 3.8649(7) 7_655
Tb1 Tb2 3.8930(5) 7_655
Tb2 O4 2.297(6) .
Tb2 O3 2.331(5) .
Tb2 O2 2.344(5) .
Tb2 O5 2.358(5) .
Tb2 O1 2.376(5) .
Tb2 N1 2.514(7) .
Tb2 O8 2.513(5) .
Tb2 N2 2.553(6) .
Tb2 Tb1 3.8930(5) 7_655
N2 C10 1.280(9) .
N2 C2 1.453(11) .
N1 C3 1.265(10) .
N1 C1 1.459(9) .
C1 C2 1.504(12) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.461(11) .
C3 H3A 0.9300 .
C4 C5 1.401(11) .
C4 C9 1.401(11) .
C5 O1 1.343(9) .
C5 C6 1.413(10) .
C6 C7 1.383(12) .
C6 H6A 0.9300 .
C7 C8 1.372(13) .
C7 H7A 0.9300 .
C8 C9 1.385(14) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.456(12) .
C10 H10A 0.9300 .
C11 C12 1.395(11) .
C11 C16 1.418(11) .
C12 O2 1.341(8) .
C12 C13 1.392(12) .
C13 C14 1.405(11) .
C13 H13A 0.9300 .
C14 C15 1.364(15) .
C14 H14A 0.9300 .
C15 C16 1.367(14) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.525(12) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O5 1.259(10) .
C18 C19 1.371(13) .
C19 C20 1.372(12) .
C19 H19A 0.9300 .
C20 O4 1.249(10) .
C20 C21 1.517(13) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.505(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O6 1.272(10) .
C23 C24 1.388(14) .
C24 C25 1.360(14) .
C24 H24A 0.9300 .
C25 O7 1.276(10) .
C25 C26 1.510(14) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.522(12) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O8 1.283(8) .
C28 C29 1.390(12) .
C29 C30 1.368(12) .
C29 H29A 0.9300 .
C30 O9 1.263(9) .
C30 C31 1.535(12) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O1 Tb1 2.410(5) 7_655
O3 Tb1 2.380(4) 7_655
O3 H3 0.8453 .
O10 C32 1.29(4) .
O10 H32A 0.8728 .
C32 H10C 0.7694 .
C32 H10B 1.1408 .
C32 H10D 1.0387 .
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
O3 H3 O6 0.85 2.26 2.757(7) 117.8
O10 H32A O9 0.87 2.31 3.172(17) 169.9
O10 H32A O7 0.87 2.62 3.137(18) 118.8
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159695
