#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:27:06 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301840 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/57/4345769.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_4345769
loop_
_publ_author_name
'Savva, Maria'
'Skordi, Katerina'
'Fournet, Adeline D.'
'Thuijs, Annaliese E.'
'Christou, George'
'Perlepes, Spyros P.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 Heterometallic Mn(III)4Ln2 (Ln = Dy, Gd, Tb) Cross-Shaped Clusters and
 Their Homometallic Mn(III)4Mn(II)2 Analogues.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5657
_journal_page_last               5668
_journal_paper_doi               10.1021/acs.inorgchem.7b00191
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C50 H42 Mn4 N10 O26 Tb2'
_chemical_formula_sum            'C50 H42 Mn4 N10 O26 Tb2'
_chemical_formula_weight         1736.54
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            9
_cell_length_a                   37.293(5)
_cell_length_b                   37.293(5)
_cell_length_c                   24.475(5)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4710
_cell_measurement_theta_min      3.3060
_cell_volume                     29479(8)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_sigmaI/netI    0.1886
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.8804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             7650
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.318
_refine_diff_density_min         -2.872
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1610P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2853
_reflns_number_gt                6595
_reflns_number_total             11374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00191_si_004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4345768--4345770.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4345769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.365387(11) -0.063875(11) -0.082575(19) 0.0450(2) Uani 1 1 d .
Mn1 Mn 0.46029(3) -0.01468(3) -0.02178(5) 0.0365(3) Uani 1 1 d .
Mn2 Mn 0.46042(3) -0.05321(3) 0.10952(6) 0.0419(3) Uani 1 1 d .
O1 O 0.40489(15) -0.06186(14) -0.0061(3) 0.0473(14) Uani 1 1 d .
O2 O 0.41644(14) -0.09308(15) 0.0687(3) 0.0448(14) Uani 1 1 d .
O3 O 0.50437(14) -0.01231(16) 0.1511(2) 0.0457(14) Uani 1 1 d .
O4 O 0.51487(14) 0.02013(14) -0.0400(2) 0.0421(13) Uani 1 1 d .
O5 O 0.43705(15) -0.01918(15) -0.0927(2) 0.0408(13) Uani 1 1 d .
O6 O 0.31219(17) -0.11773(18) -0.1361(3) 0.0622(17) Uani 1 1 d .
O7 O 0.3900(2) -0.11110(19) -0.1078(4) 0.082(2) Uani 1 1 d .
O8 O 0.32546(17) -0.0332(2) -0.1265(3) 0.0617(17) Uani 1 1 d .
O9 O 0.30003(16) -0.06799(19) -0.0493(3) 0.0554(16) Uani 1 1 d .
O10 O 0.27471(19) -0.0312(2) -0.0846(3) 0.0700(19) Uani 1 1 d .
O11 O 0.4329(2) -0.0896(2) 0.1830(3) 0.074(2) Uani 1 1 d .
O12 O 0.44242(14) 0.02976(14) 0.0041(2) 0.0411(13) Uani 1 1 d .
O13 O 0.38092(15) -0.00179(16) -0.0364(3) 0.0517(16) Uani 1 1 d .
N1 N 0.49997(18) -0.07885(18) 0.1085(3) 0.0405(15) Uani 1 1 d .
N2 N 0.41875(18) -0.03130(19) 0.1185(3) 0.0426(16) Uani 1 1 d .
N3 N 0.32707(19) -0.12112(19) -0.0087(3) 0.052(2) Uani 1 1 d .
N4 N 0.3905(2) -0.0392(2) -0.1828(3) 0.055(2) Uani 1 1 d .
N5 N 0.2996(2) -0.0440(2) -0.0867(3) 0.0516(18) Uani 1 1 d .
C1 C 0.4912(2) -0.1159(2) 0.0965(4) 0.047(2) Uani 1 1 d .
H1 H 0.4642 -0.1348 0.0861 0.056 Uiso 1 1 calc R
C2 C 0.5212(3) -0.1294(3) 0.0982(5) 0.068(3) Uani 1 1 d .
H2 H 0.5149 -0.1559 0.0878 0.081 Uiso 1 1 calc R
C3 C 0.5606(3) -0.0998(3) 0.1166(4) 0.058(2) Uani 1 1 d .
H3 H 0.5811 -0.1069 0.1201 0.070 Uiso 1 1 calc R
C4 C 0.5694(3) -0.0601(2) 0.1297(4) 0.047(2) Uani 1 1 d .
H4 H 0.5958 -0.0402 0.1411 0.056 Uiso 1 1 calc R
C5 C 0.5378(2) -0.0506(2) 0.1255(3) 0.0383(18) Uani 1 1 d .
C6 C 0.5435(2) -0.0077(3) 0.1401(4) 0.049(2) Uani 1 1 d .
C7 C 0.4200(2) -0.0038(2) 0.1568(4) 0.049(2) Uani 1 1 d .
H7 H 0.4408 0.0074 0.1831 0.058 Uiso 1 1 calc R
C8 C 0.3892(3) 0.0069(3) 0.1550(5) 0.064(3) Uani 1 1 d .
H8 H 0.3898 0.0265 0.1791 0.077 Uiso 1 1 calc R
C9 C 0.3577(2) -0.0117(3) 0.1174(4) 0.050(2) Uani 1 1 d .
H9 H 0.3368 -0.0050 0.1170 0.060 Uiso 1 1 calc R
C10 C 0.3565(2) -0.0398(2) 0.0806(4) 0.048(2) Uani 1 1 d .
H10 H 0.3354 -0.0520 0.0549 0.058 Uiso 1 1 calc R
C11 C 0.3875(2) -0.0495(2) 0.0827(3) 0.0389(19) Uani 1 1 d .
C12 C 0.3903(2) -0.0804(2) 0.0440(3) 0.0360(17) Uani 1 1 d .
C13 C 0.3477(2) -0.1183(2) 0.0362(4) 0.0418(19) Uani 1 1 d .
C14 C 0.3305(3) -0.1465(3) 0.0778(5) 0.059(3) Uani 1 1 d .
H14 H 0.3459 -0.1435 0.1090 0.071 Uiso 1 1 calc R
C15 C 0.2903(3) -0.1794(3) 0.0737(5) 0.066(3) Uani 1 1 d .
H15 H 0.2778 -0.1986 0.1017 0.079 Uiso 1 1 calc R
C16 C 0.2700(3) -0.1818(3) 0.0260(6) 0.087(4) Uani 1 1 d .
H16 H 0.2434 -0.2038 0.0198 0.105 Uiso 1 1 calc R
C17 C 0.2887(3) -0.1523(3) -0.0115(5) 0.068(3) Uani 1 1 d .
H17 H 0.2734 -0.1538 -0.0424 0.082 Uiso 1 1 calc R
C18 C 0.4297(3) -0.0095(3) -0.1876(5) 0.057(2) Uani 1 1 d .
C19 C 0.4460(3) 0.0046(3) -0.2400(4) 0.053(2) Uani 1 1 d .
H19 H 0.4740 0.0237 -0.2445 0.064 Uiso 1 1 calc R
C20 C 0.4197(3) -0.0105(3) -0.2854(4) 0.064(3) Uani 1 1 d .
H20 H 0.4298 -0.0007 -0.3203 0.077 Uiso 1 1 calc R
C21 C 0.3798(3) -0.0390(3) -0.2782(5) 0.073(3) Uani 1 1 d .
H21 H 0.3619 -0.0492 -0.3079 0.088 Uiso 1 1 calc R
C22 C 0.3657(3) -0.0532(3) -0.2265(5) 0.061(3) Uani 1 1 d .
H22 H 0.3380 -0.0731 -0.2216 0.073 Uiso 1 1 calc R
C23 C 0.4082(2) 0.0264(2) -0.0078(4) 0.047(2) Uani 1 1 d .
C24 C 0.4005(3) 0.0604(2) 0.0142(5) 0.058(3) Uani 1 1 d .
H24A H 0.4221 0.0871 0.0011 0.070 Uiso 1 1 calc R
H24B H 0.4017 0.0606 0.0537 0.070 Uiso 1 1 calc R
C25 C 0.3576(3) 0.0539(3) -0.0041(4) 0.063(3) Uani 1 1 d .
H25A H 0.3542 0.0762 0.0095 0.094 Uiso 1 1 calc R
H25B H 0.3360 0.0281 0.0103 0.094 Uiso 1 1 calc R
H25C H 0.3561 0.0533 -0.0433 0.094 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'
Mn Mn 0.3368 0.7283 '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
O5 Tb1 O1 65.83(19) . .
O5 Tb1 O13 73.86(17) . .
O1 Tb1 O13 75.36(19) . .
O5 Tb1 O6 135.3(2) . .
O1 Tb1 O6 134.83(19) . .
O13 Tb1 O6 141.0(2) . .
O5 Tb1 O7 77.3(2) . .
O1 Tb1 O7 76.7(2) . .
O13 Tb1 O7 146.0(2) . .
O6 Tb1 O7 73.0(2) . .
O5 Tb1 O9 143.63(19) . .
O1 Tb1 O9 108.5(2) . .
O13 Tb1 O9 70.09(19) . .
O6 Tb1 O9 75.7(2) . .
O7 Tb1 O9 138.2(2) . .
O5 Tb1 O8 110.62(18) . .
O1 Tb1 O8 145.4(2) . .
O13 Tb1 O8 70.9(2) . .
O6 Tb1 O8 73.6(2) . .
O7 Tb1 O8 137.7(3) . .
O9 Tb1 O8 52.4(2) . .
O5 Tb1 N3 128.03(19) . .
O1 Tb1 N3 63.57(19) . .
O13 Tb1 N3 103.6(2) . .
O6 Tb1 N3 78.9(2) . .
O7 Tb1 N3 80.5(3) . .
O9 Tb1 N3 66.79(19) . .
O8 Tb1 N3 117.35(19) . .
O5 Tb1 N4 64.7(2) . .
O1 Tb1 N4 128.5(2) . .
O13 Tb1 N4 103.5(2) . .
O6 Tb1 N4 77.4(2) . .
O7 Tb1 N4 79.6(3) . .
O9 Tb1 N4 119.5(2) . .
O8 Tb1 N4 68.3(2) . .
N3 Tb1 N4 152.6(2) . .
O5 Tb1 N5 128.52(19) . .
O1 Tb1 N5 127.9(2) . .
O13 Tb1 N5 65.93(19) . .
O6 Tb1 N5 75.1(2) . .
O7 Tb1 N5 148.0(2) . .
O9 Tb1 N5 26.26(19) . .
O8 Tb1 N5 26.3(2) . .
N3 Tb1 N5 92.6(2) . .
N4 Tb1 N5 94.4(2) . .
O5 Tb1 Mn1 32.63(14) . .
O1 Tb1 Mn1 34.17(12) . .
O13 Tb1 Mn1 65.52(13) . .
O6 Tb1 Mn1 153.49(17) . .
O7 Tb1 Mn1 80.52(16) . .
O9 Tb1 Mn1 127.48(16) . .
O8 Tb1 Mn1 129.07(14) . .
N3 Tb1 Mn1 97.73(15) . .
N4 Tb1 Mn1 97.31(16) . .
N5 Tb1 Mn1 131.44(15) . .
O4 Mn1 O4 80.6(3) 10_655 .
O4 Mn1 O5 166.0(2) 10_655 .
O4 Mn1 O5 97.8(2) . .
O4 Mn1 O1 95.9(2) 10_655 .
O4 Mn1 O1 166.9(2) . .
O5 Mn1 O1 82.6(2) . .
O4 Mn1 O12 102.1(2) 10_655 .
O4 Mn1 O12 100.7(2) . .
O5 Mn1 O12 91.9(2) . .
O1 Mn1 O12 92.3(2) . .
O4 Mn1 Mn1 40.33(15) 10_655 10_655
O4 Mn1 Mn1 40.26(17) . 10_655
O5 Mn1 Mn1 136.40(17) . 10_655
O1 Mn1 Mn1 134.94(19) . 10_655
O12 Mn1 Mn1 105.01(15) . 10_655
O4 Mn1 Tb1 138.19(15) 10_655 .
O4 Mn1 Tb1 139.35(18) . .
O5 Mn1 Tb1 41.60(15) . .
O1 Mn1 Tb1 42.31(18) . .
O12 Mn1 Tb1 84.59(14) . .
Mn1 Mn1 Tb1 170.39(6) 10_655 .
O2 Mn2 O3 178.9(2) . .
O2 Mn2 O4 89.3(2) . 10_655
O3 Mn2 O4 90.8(2) . 10_655
O2 Mn2 N2 80.7(2) . .
O3 Mn2 N2 98.1(2) . .
O4 Mn2 N2 92.9(2) 10_655 .
O2 Mn2 N1 99.6(2) . .
O3 Mn2 N1 81.5(2) . .
O4 Mn2 N1 93.3(2) 10_655 .
N2 Mn2 N1 173.8(3) . .
O2 Mn2 O11 89.6(3) . .
O3 Mn2 O11 90.3(3) . .
O4 Mn2 O11 178.9(3) 10_655 .
N2 Mn2 O11 86.9(3) . .
N1 Mn2 O11 86.9(3) . .
C12 O1 Mn1 126.6(5) . .
C12 O1 Tb1 127.2(4) . .
Mn1 O1 Tb1 103.5(2) . .
C12 O2 Mn2 116.3(4) . .
C6 O3 Mn2 115.1(5) . .
Mn1 O4 Mn1 99.4(3) 10_655 .
Mn1 O4 Mn2 131.0(2) 10_655 10_655
Mn1 O4 Mn2 129.6(3) . 10_655
C6 O5 Mn1 127.7(5) 10_655 .
C6 O5 Tb1 124.4(4) 10_655 .
Mn1 O5 Tb1 105.8(2) . .
N5 O8 Tb1 93.0(5) . .
N5 O9 Tb1 94.3(4) . .
C23 O12 Mn1 122.9(5) . .
C23 O13 Tb1 142.0(5) . .
C1 N1 C5 121.3(6) . .
C1 N1 Mn2 128.9(5) . .
C5 N1 Mn2 109.8(5) . .
C11 N2 C7 121.5(7) . .
C11 N2 Mn2 111.1(5) . .
C7 N2 Mn2 127.4(5) . .
C13 N3 C17 116.5(8) . .
C13 N3 Tb1 117.0(5) . .
C17 N3 Tb1 126.4(7) . .
C18 N4 C22 120.9(9) . .
C18 N4 Tb1 115.3(7) . .
C22 N4 Tb1 123.7(6) . .
O10 N5 O9 120.7(7) . .
O10 N5 O8 119.8(7) . .
O9 N5 O8 119.5(7) . .
O10 N5 Tb1 171.9(6) . .
O9 N5 Tb1 59.5(4) . .
O8 N5 Tb1 60.7(4) . .
N1 C1 C2 123.1(8) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 115.2(8) . .
C3 C2 H2 122.4 . .
C1 C2 H2 122.4 . .
C4 C3 C2 120.8(8) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 118.5(8) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 121.0(7) . .
N1 C5 C6 115.7(6) . .
C4 C5 C6 123.3(7) . .
O3 C6 C18 110.0(7) . 10_655
O3 C6 O5 111.2(6) . 10_655
C18 C6 O5 109.6(6) 10_655 10_655
O3 C6 C5 108.7(6) . .
C18 C6 C5 110.6(7) 10_655 .
O5 C6 C5 106.8(6) 10_655 .
N2 C7 C8 117.8(8) . .
N2 C7 H7 121.1 . .
C8 C7 H7 121.1 . .
C9 C8 C7 119.7(9) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 121.2(8) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 118.0(9) . .
C9 C10 H10 121.0 . .
C11 C10 H10 121.0 . .
N2 C11 C10 121.6(8) . .
N2 C11 C12 114.6(6) . .
C10 C11 C12 123.7(8) . .
O1 C12 O2 112.5(6) . .
O1 C12 C13 108.7(6) . .
O2 C12 C13 108.7(6) . .
O1 C12 C11 109.2(6) . .
O2 C12 C11 107.6(6) . .
C13 C12 C11 110.1(6) . .
N3 C13 C14 122.0(7) . .
N3 C13 C12 118.5(7) . .
C14 C13 C12 119.3(8) . .
C13 C14 C15 120.6(10) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 115.9(9) . .
C16 C15 H15 122.1 . .
C14 C15 H15 122.1 . .
C17 C16 C15 119.3(8) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
N3 C17 C16 125.6(10) . .
N3 C17 H17 117.2 . .
C16 C17 H17 117.2 . .
N4 C18 C19 119.0(10) . .
N4 C18 C6 121.6(9) . 10_655
C19 C18 C6 119.4(8) . 10_655
C20 C19 C18 119.2(9) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C21 C20 C19 119.4(10) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 119.2(11) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
N4 C22 C21 122.0(9) . .
N4 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
O13 C23 O12 124.9(7) . .
O13 C23 C24 119.0(7) . .
O12 C23 C24 116.1(8) . .
C23 C24 C25 111.9(7) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.351(5) .
Tb1 O1 2.359(6) .
Tb1 O13 2.374(6) .
Tb1 O6 2.388(6) .
Tb1 O7 2.436(6) .
Tb1 O9 2.501(5) .
Tb1 O8 2.528(6) .
Tb1 N3 2.611(7) .
Tb1 N4 2.622(8) .
Tb1 N5 2.896(7) .
Tb1 Mn1 3.4076(12) .
Mn1 O4 1.837(5) 10_655
Mn1 O4 1.840(5) .
Mn1 O5 1.909(6) .
Mn1 O1 1.969(5) .
Mn1 O12 2.167(5) .
Mn1 Mn1 2.805(2) 10_655
Mn2 O2 1.860(5) .
Mn2 O3 1.884(5) .
Mn2 O4 2.032(6) 10_655
Mn2 N2 2.098(6) .
Mn2 N1 2.121(6) .
Mn2 O11 2.176(7) .
O1 C12 1.381(9) .
O2 C12 1.414(9) .
O3 C6 1.409(8) .
O4 Mn1 1.837(5) 10_655
O4 Mn2 2.032(6) 10_655
O5 C6 1.467(10) 10_655
O8 N5 1.285(9) .
O9 N5 1.285(9) .
O10 N5 1.242(9) .
O12 C23 1.255(9) .
O13 C23 1.249(10) .
N1 C1 1.285(10) .
N1 C5 1.338(9) .
N2 C11 1.339(10) .
N2 C7 1.371(10) .
N3 C13 1.314(11) .
N3 C17 1.319(10) .
N4 C18 1.326(11) .
N4 C22 1.337(12) .
C1 C2 1.440(11) .
C1 H1 0.9300 .
C2 C3 1.399(13) .
C2 H2 0.9300 .
C3 C4 1.387(12) .
C3 H3 0.9300 .
C4 C5 1.392(10) .
C4 H4 0.9300 .
C5 C6 1.545(11) .
C6 C18 1.456(14) 10_655
C6 O5 1.467(10) 10_655
C7 C8 1.395(12) .
C7 H7 0.9300 .
C8 C9 1.376(13) .
C8 H8 0.9300 .
C9 C10 1.365(12) .
C9 H9 0.9300 .
C10 C11 1.373(10) .
C10 H10 0.9300 .
C11 C12 1.536(11) .
C12 C13 1.520(10) .
C13 C14 1.371(12) .
C14 C15 1.387(11) .
C14 H14 0.9300 .
C15 C16 1.371(15) .
C15 H15 0.9300 .
C16 C17 1.331(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.405(13) .
C18 C6 1.456(14) 10_655
C19 C20 1.401(13) .
C19 H19 0.9300 .
C20 C21 1.339(14) .
C20 H20 0.9300 .
C21 C22 1.372(15) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.530(11) .
C24 C25 1.558(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 -0.010 -0.001 17892 2919 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144144
