#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/73/4317347.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_4317347
loop_
_publ_author_name
'Mengyuan Li'
'Yanhua Lan'
'Ayuk M. Ako'
'Wolfgang Wernsdorfer'
'Christopher E. Anson'
'Gernot Buth'
'Annie K. Powell'
'Zheming Wang'
'Song Gao'
_publ_section_title
;
 A Family of 3d-4f Octa-Nuclear [MnIII4LnIII4] Wheels (Ln = Sm, Gd, Tb,
 Dy, Ho, Er, and Y): Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11587
_journal_page_last               11594
_journal_paper_doi               10.1021/ic101754g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C68 H140 Mn4 N4 O40 Tb4'
_chemical_formula_weight         2509.28
_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                 126.4420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.0009(17)
_cell_length_b                   8.6739(4)
_cell_length_c                   33.5212(14)
_cell_measurement_temperature    100(2)
_cell_volume                     9356.4(7)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33340
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            pinkish-brown
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0265
_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)+(0.0367P)²+23.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                9018
_reflns_number_total             9893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101754g_si_001_3.cif
_cod_data_source_block           3Tb
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4317347
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.122136(4) 0.088568(17) 0.320607(5) 0.01587(5) Uani 1 1 d . . .
Tb2 Tb 0.016721(4) 0.319095(17) 0.379525(5) 0.01623(5) Uani 1 1 d . . .
Mn1 Mn 0.088303(14) 0.20992(5) 0.206681(17) 0.01521(10) Uani 1 1 d . . .
Mn2 Mn 0.110497(14) 0.19847(5) 0.413513(17) 0.01546(10) Uani 1 1 d . . .
N1 N 0.13959(8) 0.3723(3) 0.21791(10) 0.0180(5) Uani 1 1 d . . .
C1 C 0.11676(10) 0.5043(4) 0.18385(12) 0.0212(7) Uani 1 1 d . . .
H1A H 0.1304 0.5358 0.1683 0.025 Uiso 1 1 calc R . .
H1B H 0.1173 0.5931 0.2028 0.025 Uiso 1 1 calc R . .
C2 C 0.07196(10) 0.4582(4) 0.14382(12) 0.0201(7) Uani 1 1 d . . .
H2A H 0.0553 0.5511 0.1258 0.024 Uiso 1 1 calc R . .
H2B H 0.0709 0.3883 0.1197 0.024 Uiso 1 1 calc R . .
O1 O 0.05499(7) 0.3822(3) 0.16596(8) 0.0177(4) Uani 1 1 d . . .
C3 C 0.16159(10) 0.4178(4) 0.27055(12) 0.0199(7) Uani 1 1 d . . .
H3A H 0.1770 0.5151 0.2771 0.024 Uiso 1 1 calc R . .
H3B H 0.1818 0.3368 0.2925 0.024 Uiso 1 1 calc R . .
C4 C 0.12958(10) 0.4396(4) 0.28109(12) 0.0206(7) Uani 1 1 d . . .
H4A H 0.1439 0.4638 0.3166 0.025 Uiso 1 1 calc R . .
H4B H 0.1109 0.5265 0.2612 0.025 Uiso 1 1 calc R . .
O2 O 0.10609(7) 0.3021(2) 0.26871(8) 0.0172(4) Uani 1 1 d . . .
C5 C 0.16571(10) 0.2874(4) 0.20785(13) 0.0208(7) Uani 1 1 d . . .
H5A H 0.1485 0.2631 0.1720 0.025 Uiso 1 1 calc R . .
H5B H 0.1737 0.1883 0.2259 0.025 Uiso 1 1 calc R . .
C6 C 0.20535(11) 0.3677(4) 0.22158(14) 0.0254(7) Uani 1 1 d . . .
H6A H 0.2238 0.3876 0.2577 0.030 Uiso 1 1 calc R . .
H6B H 0.1981 0.4681 0.2043 0.030 Uiso 1 1 calc R . .
C7 C 0.22843(12) 0.2685(5) 0.20727(17) 0.0377(9) Uani 1 1 d . . .
H7A H 0.2324 0.1638 0.2212 0.045 Uiso 1 1 calc R . .
H7B H 0.2111 0.2590 0.1707 0.045 Uiso 1 1 calc R . .
C8 C 0.27040(14) 0.3335(6) 0.2255(2) 0.0507(12) Uani 1 1 d . . .
H8A H 0.2835 0.2658 0.2150 0.076 Uiso 1 1 calc R . .
H8B H 0.2881 0.3401 0.2617 0.076 Uiso 1 1 calc R . .
H8C H 0.2668 0.4366 0.2115 0.076 Uiso 1 1 calc R . .
N2 N 0.13669(8) 0.0344(3) 0.48135(10) 0.0216(6) Uani 1 1 d . . .
C9 C 0.15685(12) -0.0921(5) 0.47267(14) 0.0324(9) Uani 1 1 d . . .
H9A H 0.1842 -0.1157 0.5041 0.039 Uiso 1 1 calc R . .
H9B H 0.1395 -0.1860 0.4622 0.039 Uiso 1 1 calc R . .
C10 C 0.16283(13) -0.0517(5) 0.43426(14) 0.0351(9) Uani 1 1 d . . .
H10A H 0.1876 0.0151 0.4492 0.042 Uiso 1 1 calc R . .
H10B H 0.1679 -0.1470 0.4223 0.042 Uiso 1 1 calc R . .
O3 O 0.12758(6) 0.0262(2) 0.39333(8) 0.0178(4) Uani 1 1 d . . .
C11 C 0.09821(11) -0.0192(4) 0.47342(13) 0.0254(7) Uani 1 1 d . . .
H11A H 0.0898 0.0551 0.4883 0.030 Uiso 1 1 calc R . .
H11B H 0.1032 -0.1203 0.4898 0.030 Uiso 1 1 calc R . .
C12 C 0.06347(10) -0.0345(4) 0.41771(12) 0.0219(7) Uani 1 1 d . . .
H12A H 0.0703 -0.1178 0.4035 0.026 Uiso 1 1 calc R . .
H12B H 0.0370 -0.0614 0.4123 0.026 Uiso 1 1 calc R . .
O4 O 0.05906(7) 0.1069(2) 0.39394(8) 0.0183(5) Uani 1 1 d . . .
C13 C 0.16528(13) 0.1150(5) 0.52922(13) 0.0346(9) Uani 1 1 d . . .
H13A H 0.1508 0.2065 0.5297 0.042 Uiso 1 1 calc R . .
H13B H 0.1894 0.1525 0.5308 0.042 Uiso 1 1 calc R . .
C14 C 0.18138(15) 0.0204(5) 0.57542(14) 0.0446(11) Uani 1 1 d . . .
H14A H 0.1935 -0.0766 0.5737 0.053 Uiso 1 1 calc R . .
H14B H 0.1578 -0.0072 0.5762 0.053 Uiso 1 1 calc R . .
C15 C 0.21424(16) 0.1058(6) 0.62335(16) 0.0525(13) Uani 1 1 d . . .
H15A H 0.2290 0.0311 0.6511 0.063 Uiso 1 1 calc R . .
H15B H 0.2349 0.1530 0.6198 0.063 Uiso 1 1 calc R . .
C16 C 0.1955(2) 0.2279(9) 0.6354(2) 0.109(3) Uani 1 1 d . . .
H16A H 0.2174 0.2805 0.6659 0.163 Uiso 1 1 calc R . .
H16B H 0.1757 0.1812 0.6399 0.163 Uiso 1 1 calc R . .
H16C H 0.1810 0.3026 0.6081 0.163 Uiso 1 1 calc R . .
O5 O 0.02860(7) 0.1416(3) 0.18943(8) 0.0188(5) Uani 1 1 d . . .
C17 C 0.02239(10) 0.0708(4) 0.21750(12) 0.0185(6) Uani 1 1 d . . .
H17 H -0.0053 0.0408 0.2037 0.022 Uiso 1 1 calc R . .
O6 O 0.04973(7) 0.0370(3) 0.26185(8) 0.0198(5) Uani 1 1 d . . .
O7 O 0.08451(7) 0.2678(3) 0.33767(8) 0.0189(5) Uani 1 1 d . . .
C18 C 0.05059(9) 0.3384(4) 0.30775(11) 0.0172(6) Uani 1 1 d . . .
H18 H 0.0443 0.3673 0.2766 0.021 Uiso 1 1 calc R . .
O8 O 0.02486(7) 0.3730(3) 0.31580(8) 0.0192(5) Uani 1 1 d . . .
O9 O 0.11997(7) 0.0423(2) 0.24940(8) 0.0184(5) Uani 1 1 d . . .
C19 C 0.12280(11) -0.1034(4) 0.23219(13) 0.0229(7) Uani 1 1 d . . .
H19A H 0.0952 -0.1511 0.2116 0.034 Uiso 1 1 calc R . .
H19B H 0.1418 -0.1702 0.2606 0.034 Uiso 1 1 calc R . .
H19C H 0.1334 -0.0894 0.2125 0.034 Uiso 1 1 calc R . .
O10 O 0.08953(7) 0.3665(3) 0.42883(8) 0.0188(5) Uani 1 1 d . . .
C20 C 0.10993(10) 0.5119(4) 0.44660(13) 0.0246(7) Uani 1 1 d . . .
H20A H 0.1375 0.4973 0.4780 0.037 Uiso 1 1 calc R . .
H20B H 0.0935 0.5806 0.4519 0.037 Uiso 1 1 calc R . .
H20C H 0.1129 0.5579 0.4221 0.037 Uiso 1 1 calc R . .
O11 O 0.17150(7) 0.2663(3) 0.38073(8) 0.0220(5) Uani 1 1 d . . .
O12 O 0.16273(7) 0.3072(3) 0.44022(8) 0.0202(5) Uani 1 1 d . . .
C21 C 0.18155(10) 0.3251(4) 0.42005(12) 0.0207(7) Uani 1 1 d . . .
C22 C 0.21956(11) 0.4282(4) 0.44742(14) 0.0310(8) Uani 1 1 d . . .
H22A H 0.2446 0.3621 0.4650 0.037 Uiso 1 1 calc R . .
H22B H 0.2198 0.4898 0.4227 0.037 Uiso 1 1 calc R . .
C23 C 0.22256(13) 0.5366(5) 0.4844(2) 0.0532(13) Uani 1 1 d . . .
H23A H 0.2484 0.5961 0.5008 0.080 Uiso 1 1 calc R . .
H23B H 0.2225 0.4773 0.5093 0.080 Uiso 1 1 calc R . .
H23C H 0.1988 0.6071 0.4673 0.080 Uiso 1 1 calc R . .
O13 O -0.00939(7) 0.1384(3) 0.40759(8) 0.0231(5) Uani 1 1 d . . .
O14 O -0.07800(7) 0.1003(3) 0.35061(8) 0.0207(5) Uani 1 1 d . . .
C24 C -0.04317(10) 0.0818(4) 0.39375(12) 0.0214(7) Uani 1 1 d . . .
C25 C -0.04398(12) -0.0177(5) 0.43030(14) 0.0326(8) Uani 1 1 d . . .
H25A H -0.0226 -0.0990 0.4425 0.039 Uiso 1 1 calc R . .
H25B H -0.0359 0.0471 0.4591 0.039 Uiso 1 1 calc R . .
C26 C -0.08489(15) -0.0945(6) 0.41100(18) 0.0511(12) Uani 1 1 d . . .
H26A H -0.0819 -0.1555 0.4375 0.077 Uiso 1 1 calc R . .
H26B H -0.0930 -0.1622 0.3832 0.077 Uiso 1 1 calc R . .
H26C H -0.1063 -0.0155 0.3998 0.077 Uiso 1 1 calc R . .
O15 O 0.18733(7) -0.0229(3) 0.35675(9) 0.0269(5) Uani 1 1 d . . .
O16 O 0.18791(9) -0.2801(3) 0.36133(11) 0.0427(7) Uani 1 1 d . . .
C27 C 0.20496(12) -0.1536(5) 0.36899(13) 0.0301(8) Uani 1 1 d . . .
C28 C 0.24934(18) -0.1649(7) 0.3963(2) 0.0726(17) Uani 1 1 d . . .
H28A H 0.2557 -0.2413 0.3797 0.087 Uiso 1 1 calc R . .
H28B H 0.2611 -0.2041 0.4299 0.087 Uiso 1 1 calc R . .
C29 C 0.2707(2) -0.0122(10) 0.4009(4) 0.125(3) Uani 1 1 d . . .
H29A H 0.3008 -0.0286 0.4203 0.188 Uiso 1 1 calc R . .
H29B H 0.2649 0.0641 0.4176 0.188 Uiso 1 1 calc R . .
H29C H 0.2602 0.0254 0.3678 0.188 Uiso 1 1 calc R . .
O17 O 0.02814(8) 0.4275(3) 0.44963(9) 0.0255(5) Uani 1 1 d . . .
O18 O 0.02230(9) 0.6843(3) 0.44742(10) 0.0348(6) Uani 1 1 d . . .
C30 C 0.03255(11) 0.5580(4) 0.46980(13) 0.0276(8) Uani 1 1 d . . .
C31 C 0.05376(13) 0.5569(5) 0.52494(14) 0.0370(9) Uani 1 1 d . . .
H31A H 0.0437 0.6451 0.5339 0.044 Uiso 1 1 calc R . .
H31B H 0.0465 0.4609 0.5342 0.044 Uiso 1 1 calc R . .
C32 C 0.10007(17) 0.5670(10) 0.55337(18) 0.087(2) Uani 1 1 d . . .
H32A H 0.1130 0.5666 0.5890 0.131 Uiso 1 1 calc R . .
H32B H 0.1073 0.6625 0.5446 0.131 Uiso 1 1 calc R . .
H32C H 0.1101 0.4784 0.5451 0.131 Uiso 1 1 calc R . .
O19 O 0.11196(8) -0.1876(3) 0.31527(9) 0.0253(5) Uani 1 1 d D . .
H19 H 0.1378(10) -0.234(5) 0.3328(14) 0.030 Uiso 1 1 d D . .
C33 C 0.08417(13) -0.2753(4) 0.31976(15) 0.0326(8) Uani 1 1 d . . .
H33A H 0.0872 -0.3851 0.3156 0.049 Uiso 1 1 calc R . .
H33B H 0.0555 -0.2428 0.2942 0.049 Uiso 1 1 calc R . .
H33C H 0.0907 -0.2582 0.3526 0.049 Uiso 1 1 calc R . .
O20 O 0.01428(7) 0.5959(3) 0.36838(9) 0.0225(5) Uani 1 1 d D . .
H20 H 0.0133(12) 0.634(5) 0.3909(13) 0.027 Uiso 1 1 d D . .
C34 C -0.01177(11) 0.6819(4) 0.32365(13) 0.0279(8) Uani 1 1 d . . .
H34A H -0.0057 0.7921 0.3308 0.042 Uiso 1 1 calc R . .
H34B H -0.0410 0.6628 0.3097 0.042 Uiso 1 1 calc R . .
H34C H -0.0065 0.6499 0.2998 0.042 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
_geom_angle_publ_flag
O15 Tb1 O2 116.07(8) . . ?
O15 Tb1 O11 73.63(8) . . ?
O2 Tb1 O11 80.81(8) . . ?
O15 Tb1 O9 79.28(8) . . ?
O2 Tb1 O9 63.79(7) . . ?
O11 Tb1 O9 118.71(8) . . ?
O15 Tb1 O3 88.84(8) . . ?
O2 Tb1 O3 139.08(7) . . ?
O11 Tb1 O3 75.73(8) . . ?
O9 Tb1 O3 156.94(8) . . ?
O15 Tb1 O6 141.73(8) . . ?
O2 Tb1 O6 82.70(7) . . ?
O11 Tb1 O6 144.51(8) . . ?
O9 Tb1 O6 80.60(7) . . ?
O3 Tb1 O6 97.51(7) . . ?
O15 Tb1 O19 73.46(9) . . ?
O2 Tb1 O19 139.86(8) . . ?
O11 Tb1 O19 136.57(8) . . ?
O9 Tb1 O19 81.60(8) . . ?
O3 Tb1 O19 76.07(8) . . ?
O6 Tb1 O19 71.63(8) . . ?
O15 Tb1 O7 142.32(8) . . ?
O2 Tb1 O7 74.82(7) . . ?
O11 Tb1 O7 72.92(8) . . ?
O9 Tb1 O7 132.89(7) . . ?
O3 Tb1 O7 66.49(7) . . ?
O6 Tb1 O7 72.51(7) . . ?
O19 Tb1 O7 123.01(8) . . ?
O15 Tb1 Mn1 106.86(6) . . ?
O2 Tb1 Mn1 33.71(5) . . ?
O11 Tb1 Mn1 109.34(6) . . ?
O9 Tb1 Mn1 33.18(5) . . ?
O3 Tb1 Mn1 164.25(5) . . ?
O6 Tb1 Mn1 69.51(5) . . ?
O19 Tb1 Mn1 106.77(6) . . ?
O7 Tb1 Mn1 100.18(5) . . ?
O15 Tb1 Mn2 110.17(6) . . ?
O2 Tb1 Mn2 108.51(5) . . ?
O11 Tb1 Mn2 63.60(6) . . ?
O9 Tb1 Mn2 170.23(5) . . ?
O3 Tb1 Mn2 30.64(5) . . ?
O6 Tb1 Mn2 92.70(5) . . ?
O19 Tb1 Mn2 103.14(6) . . ?
O7 Tb1 Mn2 37.46(5) . . ?
Mn1 Tb1 Mn2 137.507(12) . . ?
O17 Tb2 O4 115.26(8) . . ?
O17 Tb2 O13 74.48(8) . . ?
O4 Tb2 O13 80.43(8) . . ?
O17 Tb2 O1 89.59(8) . 2 ?
O4 Tb2 O1 139.46(7) . 2 ?
O13 Tb2 O1 76.02(8) . 2 ?
O17 Tb2 O10 78.60(8) . . ?
O4 Tb2 O10 63.71(7) . . ?
O13 Tb2 O10 119.03(8) . . ?
O1 Tb2 O10 156.61(8) 2 . ?
O17 Tb2 O8 141.23(8) . . ?
O4 Tb2 O8 82.70(8) . . ?
O13 Tb2 O8 144.23(8) . . ?
O1 Tb2 O8 97.74(7) 2 . ?
O10 Tb2 O8 80.02(7) . . ?
O17 Tb2 O20 73.69(8) . . ?
O4 Tb2 O20 140.03(8) . . ?
O13 Tb2 O20 136.95(8) . . ?
O1 Tb2 O20 75.53(8) 2 . ?
O10 Tb2 O20 81.75(8) . . ?
O8 Tb2 O20 71.51(8) . . ?
O17 Tb2 O5 143.36(8) . 2 ?
O4 Tb2 O5 74.99(7) . 2 ?
O13 Tb2 O5 72.86(8) . 2 ?
O1 Tb2 O5 66.79(7) 2 2 ?
O10 Tb2 O5 132.62(7) . 2 ?
O8 Tb2 O5 72.40(7) . 2 ?
O20 Tb2 O5 122.48(8) . 2 ?
O17 Tb2 Mn2 105.91(6) . . ?
O4 Tb2 Mn2 33.54(5) . . ?
O13 Tb2 Mn2 108.96(6) . . ?
O1 Tb2 Mn2 164.44(5) 2 . ?
O10 Tb2 Mn2 33.14(5) . . ?
O8 Tb2 Mn2 69.40(5) . . ?
O20 Tb2 Mn2 107.11(6) . . ?
O5 Tb2 Mn2 100.05(5) 2 . ?
O17 Tb2 Mn1 111.21(6) . 2 ?
O4 Tb2 Mn1 108.67(5) . 2 ?
O13 Tb2 Mn1 63.66(6) . 2 ?
O1 Tb2 Mn1 30.88(5) 2 2 ?
O10 Tb2 Mn1 169.96(5) . 2 ?
O8 Tb2 Mn1 92.78(5) . 2 ?
O20 Tb2 Mn1 102.72(6) . 2 ?
O5 Tb2 Mn1 37.53(5) 2 2 ?
Mn2 Tb2 Mn1 137.441(12) . 2 ?
O9 Mn1 O2 81.41(9) . . ?
O9 Mn1 O1 176.32(10) . . ?
O2 Mn1 O1 95.71(9) . . ?
O9 Mn1 O14 91.44(9) . 2 ?
O2 Mn1 O14 171.61(10) . 2 ?
O1 Mn1 O14 91.60(9) . 2 ?
O9 Mn1 O5 97.27(9) . . ?
O2 Mn1 O5 92.47(9) . . ?
O1 Mn1 O5 80.53(9) . . ?
O14 Mn1 O5 92.79(9) 2 . ?
O9 Mn1 N1 102.25(9) . . ?
O2 Mn1 N1 81.34(9) . . ?
O1 Mn1 N1 79.48(9) . . ?
O14 Mn1 N1 96.00(9) 2 . ?
O5 Mn1 N1 158.34(9) . . ?
O9 Mn1 Tb1 43.03(7) . . ?
O2 Mn1 Tb1 42.70(6) . . ?
O1 Mn1 Tb1 133.44(7) . . ?
O14 Mn1 Tb1 131.97(7) 2 . ?
O5 Mn1 Tb1 81.66(6) . . ?
N1 Mn1 Tb1 106.46(7) . . ?
O9 Mn1 Tb2 139.27(7) . 2 ?
O2 Mn1 Tb2 105.61(7) . 2 ?
O1 Mn1 Tb2 39.32(6) . 2 ?
O14 Mn1 Tb2 82.67(7) 2 2 ?
O5 Mn1 Tb2 43.31(6) . 2 ?
N1 Mn1 Tb2 118.42(7) . 2 ?
Tb1 Mn1 Tb2 119.483(14) . 2 ?
O10 Mn2 O4 81.60(9) . . ?
O10 Mn2 O3 175.63(10) . . ?
O4 Mn2 O3 95.21(9) . . ?
O10 Mn2 O12 91.70(9) . . ?
O4 Mn2 O12 172.18(10) . . ?
O3 Mn2 O12 91.68(9) . . ?
O10 Mn2 O7 97.02(9) . . ?
O4 Mn2 O7 92.51(9) . . ?
O3 Mn2 O7 80.07(9) . . ?
O12 Mn2 O7 92.31(9) . . ?
O10 Mn2 N2 102.64(10) . . ?
O4 Mn2 N2 81.42(9) . . ?
O3 Mn2 N2 79.74(10) . . ?
O12 Mn2 N2 96.23(10) . . ?
O7 Mn2 N2 158.27(9) . . ?
O10 Mn2 Tb2 43.28(7) . . ?
O4 Mn2 Tb2 42.49(7) . . ?
O3 Mn2 Tb2 132.64(7) . . ?
O12 Mn2 Tb2 132.48(7) . . ?
O7 Mn2 Tb2 81.75(6) . . ?
N2 Mn2 Tb2 106.45(7) . . ?
O10 Mn2 Tb1 138.98(7) . . ?
O4 Mn2 Tb1 105.19(7) . . ?
O3 Mn2 Tb1 38.99(6) . . ?
O12 Mn2 Tb1 82.51(7) . . ?
O7 Mn2 Tb1 43.17(6) . . ?
N2 Mn2 Tb1 118.33(7) . . ?
Tb2 Mn2 Tb1 119.137(14) . . ?
C5 N1 C3 113.9(2) . . ?
C5 N1 C1 113.9(3) . . ?
C3 N1 C1 111.6(3) . . ?
C5 N1 Mn1 109.75(19) . . ?
C3 N1 Mn1 101.33(18) . . ?
C1 N1 Mn1 105.15(18) . . ?
N1 C1 C2 109.8(3) . . ?
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 . . ?
O1 C2 C1 109.7(3) . . ?
O1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 O1 Mn1 112.55(18) . . ?
C2 O1 Tb2 122.48(18) . 2 ?
Mn1 O1 Tb2 109.80(10) . 2 ?
N1 C3 C4 108.8(3) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 109.2(3) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 O2 Mn1 114.84(18) . . ?
C4 O2 Tb1 127.04(18) . . ?
Mn1 O2 Tb1 103.60(9) . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7 111.1(3) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.3(4) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 N2 C13 113.3(3) . . ?
C11 N2 C9 111.1(3) . . ?
C13 N2 C9 113.6(3) . . ?
C11 N2 Mn2 101.55(19) . . ?
C13 N2 Mn2 112.3(2) . . ?
C9 N2 Mn2 103.9(2) . . ?
C10 C9 N2 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N2 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
O3 C10 C9 111.7(3) . . ?
O3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 O3 Mn2 112.6(2) . . ?
C10 O3 Tb1 122.1(2) . . ?
Mn2 O3 Tb1 110.37(9) . . ?
N2 C11 C12 109.9(3) . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O4 C12 C11 109.3(3) . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 O4 Mn2 114.58(19) . . ?
C12 O4 Tb2 128.94(19) . . ?
Mn2 O4 Tb2 103.97(9) . . ?
N2 C13 C14 116.0(3) . . ?
N2 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 112.9(4) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 111.8(5) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O5 Mn1 127.1(2) . . ?
C17 O5 Tb2 130.0(2) . 2 ?
Mn1 O5 Tb2 99.16(8) . 2 ?
O6 C17 O5 125.4(3) . . ?
O6 C17 H17 117.3 . . ?
O5 C17 H17 117.3 . . ?
C17 O6 Tb1 135.6(2) . . ?
C18 O7 Mn2 126.9(2) . . ?
C18 O7 Tb1 129.6(2) . . ?
Mn2 O7 Tb1 99.37(8) . . ?
O8 C18 O7 125.4(3) . . ?
O8 C18 H18 117.3 . . ?
O7 C18 H18 117.3 . . ?
C18 O8 Tb2 135.6(2) . . ?
C19 O9 Mn1 123.5(2) . . ?
C19 O9 Tb1 126.53(19) . . ?
Mn1 O9 Tb1 103.79(9) . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O10 Mn2 123.8(2) . . ?
C20 O10 Tb2 127.10(19) . . ?
Mn2 O10 Tb2 103.58(9) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O11 Tb1 138.9(2) . . ?
C21 O12 Mn2 128.1(2) . . ?
O11 C21 O12 126.1(3) . . ?
O11 C21 C22 117.6(3) . . ?
O12 C21 C22 116.3(3) . . ?
C23 C22 C21 115.4(3) . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 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 . . ?
C24 O13 Tb2 138.9(2) . . ?
C24 O14 Mn1 128.2(2) . 2 ?
O13 C24 O14 125.6(3) . . ?
O13 C24 C25 117.7(3) . . ?
O14 C24 C25 116.7(3) . . ?
C26 C25 C24 116.3(3) . . ?
C26 C25 H25A 108.2 . . ?
C24 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
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 . . ?
C27 O15 Tb1 140.7(3) . . ?
O16 C27 O15 126.5(4) . . ?
O16 C27 C28 113.1(4) . . ?
O15 C27 C28 120.4(4) . . ?
C27 C28 C29 114.2(5) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O17 Tb2 141.4(2) . . ?
O18 C30 O17 124.5(3) . . ?
O18 C30 C31 119.1(3) . . ?
O17 C30 C31 116.4(3) . . ?
C32 C31 C30 111.2(3) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O19 Tb1 128.9(2) . . ?
C33 O19 H19 110(3) . . ?
Tb1 O19 H19 108(3) . . ?
O19 C33 H33A 109.5 . . ?
O19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O20 Tb2 128.1(2) . . ?
C34 O20 H20 110(3) . . ?
Tb2 O20 H20 105(3) . . ?
O20 C34 H34A 109.5 . . ?
O20 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O20 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Tb1 O15 2.334(2) . ?
Tb1 O2 2.354(2) . ?
Tb1 O11 2.368(2) . ?
Tb1 O9 2.371(2) . ?
Tb1 O3 2.377(2) . ?
Tb1 O6 2.386(2) . ?
Tb1 O19 2.419(2) . ?
Tb1 O7 2.456(2) . ?
Tb1 Mn1 3.3740(5) . ?
Tb1 Mn2 3.5422(5) . ?
Tb2 O17 2.311(2) . ?
Tb2 O4 2.349(2) . ?
Tb2 O13 2.366(2) . ?
Tb2 O1 2.379(2) 2 ?
Tb2 O10 2.380(2) . ?
Tb2 O8 2.390(2) . ?
Tb2 O20 2.423(2) . ?
Tb2 O5 2.454(2) 2 ?
Tb2 Mn2 3.3744(5) . ?
Tb2 Mn1 3.5318(5) 2 ?
Mn1 O9 1.901(2) . ?
Mn1 O2 1.926(2) . ?
Mn1 O1 1.927(2) . ?
Mn1 O14 1.955(2) 2 ?
Mn1 O5 2.179(2) . ?
Mn1 N1 2.327(3) . ?
Mn1 Tb2 3.5318(5) 2 ?
Mn2 O10 1.898(2) . ?
Mn2 O4 1.921(2) . ?
Mn2 O3 1.926(2) . ?
Mn2 O12 1.958(2) . ?
Mn2 O7 2.183(2) . ?
Mn2 N2 2.337(3) . ?
N1 C5 1.471(4) . ?
N1 C3 1.483(4) . ?
N1 C1 1.487(4) . ?
C1 C2 1.521(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.430(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 Tb2 2.379(2) 2 ?
C3 C4 1.529(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.419(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.514(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C11 1.473(4) . ?
N2 C13 1.480(4) . ?
N2 C9 1.490(5) . ?
C9 C10 1.484(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.424(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.534(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.416(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.533(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.485(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5 C17 1.266(4) . ?
O5 Tb2 2.454(2) 2 ?
C17 O6 1.249(4) . ?
C17 H17 0.9500 . ?
O7 C18 1.267(4) . ?
C18 O8 1.246(4) . ?
C18 H18 0.9500 . ?
O9 C19 1.421(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O10 C20 1.427(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O11 C21 1.237(4) . ?
O12 C21 1.285(4) . ?
C21 C22 1.515(5) . ?
C22 C23 1.503(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O13 C24 1.240(4) . ?
O14 C24 1.290(4) . ?
O14 Mn1 1.955(2) 2 ?
C24 C25 1.515(5) . ?
C25 C26 1.511(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O15 C27 1.268(4) . ?
O16 C27 1.236(5) . ?
C27 C28 1.438(7) . ?
C28 C29 1.534(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O17 C30 1.276(4) . ?
O18 C30 1.251(5) . ?
C30 C31 1.508(5) . ?
C31 C32 1.500(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O19 C33 1.427(4) . ?
O19 H19 0.92(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O20 C34 1.426(4) . ?
O20 H20 0.85(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132762
