#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247996.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_7247996
loop_
_publ_author_name
'Takahara, Kazuma'
'Horino, Yuki'
'Wada, Koki'
'Sakata, Hiromu'
'Tomita, Daichi'
'Sunatsuki, Yukinari'
'Isobe, Hiroshi'
'Kojima, Masaaki'
'Suzuki, Takayoshi'
_publ_section_title
;
 The effect of solvent molecules on crystallisation of heterotrinuclear
 MII--TbIII--MII complexes with tripodal nonadentate ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1004
_journal_page_last               1014
_journal_paper_doi               10.1039/D3CE01192E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C62 H68 Cl8 Mn2 N7 O15 Tb'
_chemical_formula_sum            'C62 H68 Cl8 Mn2 N7 O15 Tb'
_chemical_formula_weight         1703.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.864(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.9154(18)
_cell_length_b                   17.9234(14)
_cell_length_c                   16.4008(11)
_cell_measurement_reflns_used    33488
_cell_measurement_temperature    188
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.00
_cell_volume                     6946.2(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      188
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65774
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     867
_refine_ls_number_reflns         15782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+30.8145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11370
_reflns_number_total             15782
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3ce01192e2.cif
_cod_data_source_block           181106_aoff2
_cod_depositor_comments
'Adding full bibliography for 7247989--7247998.cif.'
_cod_database_code               7247996
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.0000 0.5000 0.03187(10) Uani 1 2 d S . P . .
Tb2 Tb 1.0000 0.0000 0.5000 0.03089(10) Uani 1 2 d S . P . .
Mn1 Mn 0.47326(3) 0.04628(4) 0.30202(4) 0.03213(17) Uani 1 1 d . . . . .
Mn2 Mn 0.96002(3) 0.04565(4) 0.30359(4) 0.03049(17) Uani 1 1 d . . . . .
Cl1 Cl 0.35400(10) -0.18456(15) 0.74880(14) 0.0947(7) Uani 1 1 d . . . . .
Cl2 Cl 0.23409(12) -0.15606(17) 0.7346(2) 0.1303(11) Uani 1 1 d . . . . .
Cl3 Cl 1.2414(3) 0.1903(3) 0.0793(3) 0.258(3) Uani 1 1 d . . . . .
Cl4 Cl 1.16229(12) 0.07796(15) 0.11102(18) 0.1109(9) Uani 1 1 d . . . . .
Cl5 Cl 1.26465(13) -0.25530(19) 0.4967(2) 0.1301(11) Uani 1 1 d . . . . .
Cl6 Cl 1.24173(14) -0.35064(19) 0.62907(18) 0.1240(10) Uani 1 1 d . . . . .
Cl7 Cl 1.25291(10) 0.19813(15) 0.32552(16) 0.1018(8) Uani 1 1 d . . . . .
Cl8 Cl 1.15806(8) 0.29840(12) 0.33247(13) 0.0752(5) Uani 1 1 d . . . . .
O1 O 0.57592(15) -0.12602(19) 0.4832(2) 0.0360(8) Uani 1 1 d . . . . .
O2 O 0.52527(15) -0.03711(18) 0.3696(2) 0.0335(7) Uani 1 1 d . . . . .
O3 O 0.55182(16) 0.14065(18) 0.5620(2) 0.0374(8) Uani 1 1 d . . . . .
O4 O 0.50718(14) 0.10584(18) 0.4126(2) 0.0324(7) Uani 1 1 d . . . . .
O5 O 0.38467(15) -0.0317(2) 0.5237(2) 0.0384(8) Uani 1 1 d . . . . .
O6 O 0.42218(14) 0.00895(18) 0.3904(2) 0.0322(7) Uani 1 1 d . . . . .
O7 O 1.08658(15) -0.1100(2) 0.4753(2) 0.0368(8) Uani 1 1 d . . . . .
O8 O 1.02306(14) -0.02947(18) 0.3655(2) 0.0306(7) Uani 1 1 d . . . . .
O9 O 1.03777(15) 0.14874(19) 0.5615(2) 0.0375(8) Uani 1 1 d . . . . .
O10 O 0.99233(14) 0.10813(17) 0.41286(19) 0.0305(7) Uani 1 1 d . . . . .
O11 O 0.89296(15) -0.0560(2) 0.5350(2) 0.0383(8) Uani 1 1 d . . . . .
O12 O 0.91866(14) -0.00299(17) 0.3977(2) 0.0322(8) Uani 1 1 d . . . . .
O13 O 0.2669(3) -0.0171(5) -0.0391(6) 0.152(4) Uani 1 1 d . . . . .
O14 O 0.2995(3) 0.0596(5) -0.1097(5) 0.131(3) Uani 1 1 d . . . . .
O15 O 0.3475(3) -0.0363(4) -0.0702(4) 0.0965(19) Uani 1 1 d . . . . .
N1 N 0.5213(2) 0.0188(3) 0.2028(3) 0.0439(11) Uani 1 1 d . . . . .
N2 N 0.4679(2) 0.1580(2) 0.2479(3) 0.0380(10) Uani 1 1 d . . . . .
N3 N 0.3980(2) 0.0212(3) 0.2130(3) 0.0419(11) Uani 1 1 d . . . . .
N4 N 1.00465(19) 0.0254(2) 0.1973(3) 0.0380(10) Uani 1 1 d . . . . .
N5 N 0.94509(19) 0.1568(2) 0.2493(3) 0.0382(10) Uani 1 1 d . . . . .
N6 N 0.88400(19) 0.0125(2) 0.2207(3) 0.0372(10) Uani 1 1 d . . . . .
N7 N 0.3052(3) 0.0025(4) -0.0733(4) 0.0643(16) Uani 1 1 d . . . . .
C1 C 0.4325(3) 0.1144(3) 0.0196(3) 0.0526(15) Uani 1 1 d . . . . .
H1A H 0.4625 0.1466 0.0048 0.063 Uiso 1 1 calc R U . . .
H1B H 0.3965 0.1414 0.0108 0.063 Uiso 1 1 calc R U . . .
H1C H 0.4294 0.0696 -0.0151 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4469(3) 0.0917(3) 0.1109(3) 0.0436(13) Uani 1 1 d . . . . .
C3 C 0.5082(3) 0.0636(4) 0.1272(3) 0.0516(15) Uani 1 1 d . . . . .
H3A H 0.5155 0.0331 0.0796 0.062 Uiso 1 1 calc R U . . .
H3B H 0.5340 0.1070 0.1312 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5575(2) -0.0338(3) 0.2020(3) 0.0426(13) Uani 1 1 d . . . . .
H4 H 0.5723 -0.0397 0.1519 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5785(2) -0.0851(3) 0.2671(3) 0.0351(11) Uani 1 1 d . . . . .
C6 C 0.6183(2) -0.1380(3) 0.2485(3) 0.0408(12) Uani 1 1 d . . . . .
H6 H 0.6279 -0.1395 0.1944 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6431(2) -0.1870(3) 0.3063(3) 0.0401(12) Uani 1 1 d . . . . .
H7 H 0.6692 -0.2230 0.2922 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6300(2) -0.1842(3) 0.3869(3) 0.0353(11) Uani 1 1 d . . . . .
H8 H 0.6480 -0.2174 0.4279 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5911(2) -0.1334(3) 0.4063(3) 0.0319(10) Uani 1 1 d . . . . .
C10 C 0.6083(2) -0.1673(3) 0.5482(3) 0.0417(12) Uani 1 1 d . . . . .
H10A H 0.6486 -0.1575 0.5487 0.050 Uiso 1 1 calc R U . . .
H10B H 0.6008 -0.2207 0.5396 0.050 Uiso 1 1 calc R U . . .
H10C H 0.5977 -0.1521 0.6012 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5632(2) -0.0832(3) 0.3471(3) 0.0310(10) Uani 1 1 d . . . . .
C12 C 0.4397(3) 0.1615(3) 0.1614(3) 0.0437(13) Uani 1 1 d . . . . .
H12A H 0.4549 0.2047 0.1344 0.052 Uiso 1 1 calc R U . . .
H12B H 0.3988 0.1703 0.1609 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4898(2) 0.2187(3) 0.2790(3) 0.0362(11) Uani 1 1 d . . . . .
H13 H 0.4866 0.2609 0.2436 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5188(2) 0.2302(3) 0.3621(3) 0.0339(11) Uani 1 1 d . . . . .
C15 C 0.5413(2) 0.3022(3) 0.3809(3) 0.0389(12) Uani 1 1 d . . . . .
H15 H 0.5374 0.3392 0.3390 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5684(2) 0.3197(3) 0.4575(3) 0.0417(12) Uani 1 1 d . . . . .
H16 H 0.5841 0.3681 0.4683 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5733(2) 0.2662(3) 0.5208(3) 0.0389(12) Uani 1 1 d . . . . .
H17 H 0.5920 0.2785 0.5745 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5511(2) 0.1964(3) 0.5051(3) 0.0332(11) Uani 1 1 d . . . . .
C19 C 0.5752(3) 0.1590(3) 0.6449(3) 0.0447(13) Uani 1 1 d . . . . .
H19A H 0.5580 0.2053 0.6610 0.054 Uiso 1 1 calc R U . . .
H19B H 0.6162 0.1658 0.6489 0.054 Uiso 1 1 calc R U . . .
H19C H 0.5674 0.1186 0.6817 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5249(2) 0.1748(3) 0.4248(3) 0.0312(10) Uani 1 1 d . . . . .
C21 C 0.4046(3) 0.0303(3) 0.1250(3) 0.0497(15) Uani 1 1 d . . . . .
H21A H 0.3673 0.0422 0.0925 0.060 Uiso 1 1 calc R U . . .
H21B H 0.4175 -0.0176 0.1043 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3472(3) 0.0135(3) 0.2288(4) 0.0473(14) Uani 1 1 d . . . . .
H22 H 0.3177 0.0169 0.1830 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3301(2) 0.0003(3) 0.3084(3) 0.0387(12) Uani 1 1 d . . . . .
C24 C 0.2720(3) -0.0125(3) 0.3072(4) 0.0487(14) Uani 1 1 d . . . . .
H24 H 0.2465 -0.0070 0.2570 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2519(3) -0.0327(4) 0.3773(4) 0.0513(15) Uani 1 1 d . . . . .
H25 H 0.2126 -0.0420 0.3755 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2885(2) -0.0399(3) 0.4514(4) 0.0430(13) Uani 1 1 d . . . . .
H26 H 0.2742 -0.0543 0.5000 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3451(2) -0.0262(3) 0.4544(3) 0.0367(11) Uani 1 1 d . . . . .
C28 C 0.3665(2) -0.0658(3) 0.5947(3) 0.0433(13) Uani 1 1 d . . . . .
H28A H 0.3516 -0.1157 0.5801 0.052 Uiso 1 1 calc R U . . .
H28B H 0.3368 -0.0352 0.6129 0.052 Uiso 1 1 calc R U . . .
H28C H 0.3987 -0.0695 0.6393 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3678(2) -0.0040(3) 0.3826(3) 0.0334(11) Uani 1 1 d . . . . .
C30 C 0.9022(3) 0.1120(4) 0.0216(3) 0.0509(15) Uani 1 1 d . . . . .
H30A H 0.9292 0.1475 0.0044 0.061 Uiso 1 1 calc R U . . .
H30B H 0.8646 0.1349 0.0156 0.061 Uiso 1 1 calc R U . . .
H30C H 0.9006 0.0672 -0.0130 0.061 Uiso 1 1 calc R U . . .
C31 C 0.9213(2) 0.0901(3) 0.1130(3) 0.0413(12) Uani 1 1 d . . . . .
C32 C 0.9841(2) 0.0678(3) 0.1211(3) 0.0442(13) Uani 1 1 d . . . . .
H32A H 0.9896 0.0372 0.0728 0.053 Uiso 1 1 calc R U . . .
H32B H 1.0072 0.1136 0.1203 0.053 Uiso 1 1 calc R U . . .
C33 C 1.0436(2) -0.0221(3) 0.1922(3) 0.0375(11) Uani 1 1 d . . . . .
H33 H 1.0544 -0.0277 0.1392 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0734(2) -0.0684(3) 0.2566(3) 0.0333(11) Uani 1 1 d . . . . .
C35 C 1.1161(2) -0.1144(3) 0.2338(3) 0.0391(12) Uani 1 1 d . . . . .
H35 H 1.1231 -0.1138 0.1783 0.047 Uiso 1 1 calc R U . . .
C36 C 1.1477(2) -0.1598(3) 0.2900(3) 0.0415(12) Uani 1 1 d . . . . .
H36 H 1.1758 -0.1912 0.2731 0.050 Uiso 1 1 calc R U . . .
C37 C 1.1387(2) -0.1601(3) 0.3718(3) 0.0363(11) Uani 1 1 d . . . . .
H37 H 1.1611 -0.1911 0.4111 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0972(2) -0.1154(3) 0.3958(3) 0.0321(10) Uani 1 1 d . . . . .
C39 C 1.1241(2) -0.1496(3) 0.5370(3) 0.0440(13) Uani 1 1 d . . . . .
H39A H 1.1626 -0.1299 0.5395 0.053 Uiso 1 1 calc R U . . .
H39B H 1.1238 -0.2027 0.5231 0.053 Uiso 1 1 calc R U . . .
H39C H 1.1117 -0.1430 0.5908 0.053 Uiso 1 1 calc R U . . .
C40 C 1.0624(2) -0.0687(3) 0.3393(3) 0.0307(10) Uani 1 1 d . . . . .
C41 C 0.9138(3) 0.1594(3) 0.1651(3) 0.0422(13) Uani 1 1 d . . . . .
H41A H 0.9262 0.2038 0.1368 0.051 Uiso 1 1 calc R U . . .
H41B H 0.8730 0.1656 0.1681 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9681(2) 0.2184(3) 0.2777(3) 0.0350(11) Uani 1 1 d . . . . .
H42 H 0.9648 0.2593 0.2405 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9984(2) 0.2326(3) 0.3598(3) 0.0330(10) Uani 1 1 d . . . . .
C44 C 1.0195(2) 0.3052(3) 0.3755(4) 0.0414(12) Uani 1 1 d . . . . .
H44 H 1.0146 0.3406 0.3319 0.050 Uiso 1 1 calc R U . . .
C45 C 1.0466(2) 0.3265(3) 0.4508(3) 0.0419(13) Uani 1 1 d . . . . .
H45 H 1.0602 0.3761 0.4594 0.050 Uiso 1 1 calc R U . . .
C46 C 1.0544(2) 0.2745(3) 0.5160(3) 0.0387(12) Uani 1 1 d . . . . .
H46 H 1.0735 0.2885 0.5689 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0339(2) 0.2027(3) 0.5019(3) 0.0314(10) Uani 1 1 d . . . . .
C48 C 1.0630(3) 0.1700(3) 0.6427(3) 0.0425(13) Uani 1 1 d . . . . .
H48A H 1.0424 0.2127 0.6609 0.051 Uiso 1 1 calc R U . . .
H48B H 1.1026 0.1839 0.6424 0.051 Uiso 1 1 calc R U . . .
H48C H 1.0613 0.1281 0.6806 0.051 Uiso 1 1 calc R U . . .
C49 C 1.0074(2) 0.1782(3) 0.4235(3) 0.0319(10) Uani 1 1 d . . . . .
C50 C 0.8836(3) 0.0250(3) 0.1320(3) 0.0446(13) Uani 1 1 d . . . . .
H50A H 0.8443 0.0349 0.1054 0.054 Uiso 1 1 calc R U . . .
H50B H 0.8965 -0.0212 0.1073 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8370(2) -0.0084(3) 0.2412(4) 0.0390(12) Uani 1 1 d . . . . .
H51 H 0.8056 -0.0100 0.1982 0.047 Uiso 1 1 calc R U . . .
C52 C 0.8262(2) -0.0301(3) 0.3231(3) 0.0351(11) Uani 1 1 d . . . . .
C53 C 0.7709(2) -0.0551(3) 0.3266(4) 0.0444(13) Uani 1 1 d . . . . .
H53 H 0.7431 -0.0538 0.2785 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7570(2) -0.0816(3) 0.4000(4) 0.0498(14) Uani 1 1 d . . . . .
H54 H 0.7196 -0.0986 0.4021 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7972(2) -0.0836(3) 0.4707(4) 0.0435(13) Uani 1 1 d . . . . .
H55 H 0.7875 -0.1034 0.5204 0.052 Uiso 1 1 calc R U . . .
C56 C 0.8506(2) -0.0574(3) 0.4691(3) 0.0353(11) Uani 1 1 d . . . . .
C57 C 0.8806(2) -0.0925(3) 0.6081(3) 0.0401(12) Uani 1 1 d . . . . .
H57A H 0.8682 -0.1438 0.5947 0.048 Uiso 1 1 calc R U . . .
H57B H 0.8504 -0.0653 0.6297 0.048 Uiso 1 1 calc R U . . .
H57C H 0.9146 -0.0932 0.6499 0.048 Uiso 1 1 calc R U . . .
C58 C 0.8666(2) -0.0283(3) 0.3952(3) 0.0332(11) Uani 1 1 d . . . . .
C59 C 0.2964(5) -0.1584(11) 0.7909(8) 0.211(9) Uani 1 1 d . . . . .
H59A H 0.2939 -0.1923 0.8378 0.253 Uiso 1 1 calc R U . . .
H59B H 0.3041 -0.1079 0.8144 0.253 Uiso 1 1 calc R U . . .
C60 C 1.2023(4) 0.1184(6) 0.0413(7) 0.110(3) Uani 1 1 d . . . . .
H60A H 1.2275 0.0798 0.0235 0.133 Uiso 1 1 calc R U . . .
H60B H 1.1763 0.1350 -0.0082 0.133 Uiso 1 1 calc R U . . .
C61 C 1.2893(3) -0.3270(5) 0.5628(5) 0.077(2) Uani 1 1 d . . . . .
H61A H 1.3257 -0.3119 0.5959 0.092 Uiso 1 1 calc R U . . .
H61B H 1.2965 -0.3714 0.5300 0.092 Uiso 1 1 calc R U . . .
C62 C 1.2269(3) 0.2910(5) 0.3118(6) 0.086(3) Uani 1 1 d . . . . .
H62A H 1.2517 0.3249 0.3489 0.103 Uiso 1 1 calc R U . . .
H62B H 1.2280 0.3069 0.2542 0.103 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(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
O6 Tb1 O6 180.0 . 3_656 ?
O6 Tb1 O4 67.42(11) . . ?
O6 Tb1 O4 112.58(11) 3_656 . ?
O6 Tb1 O4 112.58(11) . 3_656 ?
O6 Tb1 O4 67.42(11) 3_656 3_656 ?
O4 Tb1 O4 180.0 . 3_656 ?
O6 Tb1 O2 67.78(12) . . ?
O6 Tb1 O2 112.22(12) 3_656 . ?
O4 Tb1 O2 68.68(11) . . ?
O4 Tb1 O2 111.32(11) 3_656 . ?
O6 Tb1 O2 112.22(12) . 3_656 ?
O6 Tb1 O2 67.78(12) 3_656 3_656 ?
O4 Tb1 O2 111.32(11) . 3_656 ?
O4 Tb1 O2 68.68(11) 3_656 3_656 ?
O2 Tb1 O2 180.00(15) . 3_656 ?
O6 Tb1 O5 122.24(11) . 3_656 ?
O6 Tb1 O5 57.76(11) 3_656 3_656 ?
O4 Tb1 O5 66.93(11) . 3_656 ?
O4 Tb1 O5 113.08(11) 3_656 3_656 ?
O2 Tb1 O5 63.94(11) . 3_656 ?
O2 Tb1 O5 116.06(11) 3_656 3_656 ?
O6 Tb1 O5 57.76(11) . . ?
O6 Tb1 O5 122.24(11) 3_656 . ?
O4 Tb1 O5 113.07(11) . . ?
O4 Tb1 O5 66.92(11) 3_656 . ?
O2 Tb1 O5 116.06(11) . . ?
O2 Tb1 O5 63.94(11) 3_656 . ?
O5 Tb1 O5 180.0 3_656 . ?
O6 Tb1 Mn1 40.09(8) . . ?
O6 Tb1 Mn1 139.91(8) 3_656 . ?
O4 Tb1 Mn1 40.39(8) . . ?
O4 Tb1 Mn1 139.61(8) 3_656 . ?
O2 Tb1 Mn1 40.11(8) . . ?
O2 Tb1 Mn1 139.89(8) 3_656 . ?
O5 Tb1 Mn1 82.18(7) 3_656 . ?
O5 Tb1 Mn1 97.82(7) . . ?
O6 Tb1 Mn1 139.91(8) . 3_656 ?
O6 Tb1 Mn1 40.09(8) 3_656 3_656 ?
O4 Tb1 Mn1 139.61(8) . 3_656 ?
O4 Tb1 Mn1 40.39(8) 3_656 3_656 ?
O2 Tb1 Mn1 139.89(8) . 3_656 ?
O2 Tb1 Mn1 40.11(8) 3_656 3_656 ?
O5 Tb1 Mn1 97.82(7) 3_656 3_656 ?
O5 Tb1 Mn1 82.18(7) . 3_656 ?
Mn1 Tb1 Mn1 180.0 . 3_656 ?
O12 Tb2 O12 180.0 3_756 . ?
O12 Tb2 O10 112.55(11) 3_756 . ?
O12 Tb2 O10 67.45(11) . . ?
O12 Tb2 O10 67.45(11) 3_756 3_756 ?
O12 Tb2 O10 112.55(11) . 3_756 ?
O10 Tb2 O10 180.0 . 3_756 ?
O12 Tb2 O8 68.00(11) 3_756 3_756 ?
O12 Tb2 O8 112.00(11) . 3_756 ?
O10 Tb2 O8 111.13(11) . 3_756 ?
O10 Tb2 O8 68.87(11) 3_756 3_756 ?
O12 Tb2 O8 112.00(11) 3_756 . ?
O12 Tb2 O8 68.00(11) . . ?
O10 Tb2 O8 68.87(11) . . ?
O10 Tb2 O8 111.13(11) 3_756 . ?
O8 Tb2 O8 180.0 3_756 . ?
O12 Tb2 O11 121.60(11) 3_756 . ?
O12 Tb2 O11 58.39(11) . . ?
O10 Tb2 O11 114.22(11) . . ?
O10 Tb2 O11 65.78(11) 3_756 . ?
O8 Tb2 O11 63.90(11) 3_756 . ?
O8 Tb2 O11 116.10(11) . . ?
O12 Tb2 O11 58.40(11) 3_756 3_756 ?
O12 Tb2 O11 121.61(11) . 3_756 ?
O10 Tb2 O11 65.78(11) . 3_756 ?
O10 Tb2 O11 114.22(11) 3_756 3_756 ?
O8 Tb2 O11 116.10(11) 3_756 3_756 ?
O8 Tb2 O11 63.90(10) . 3_756 ?
O11 Tb2 O11 180.0 . 3_756 ?
O12 Tb2 Mn2 40.05(8) 3_756 3_756 ?
O12 Tb2 Mn2 139.95(8) . 3_756 ?
O10 Tb2 Mn2 139.63(8) . 3_756 ?
O10 Tb2 Mn2 40.37(8) 3_756 3_756 ?
O8 Tb2 Mn2 40.44(8) 3_756 3_756 ?
O8 Tb2 Mn2 139.56(8) . 3_756 ?
O11 Tb2 Mn2 81.56(7) . 3_756 ?
O11 Tb2 Mn2 98.44(7) 3_756 3_756 ?
O12 Tb2 Mn2 139.95(8) 3_756 . ?
O12 Tb2 Mn2 40.05(8) . . ?
O10 Tb2 Mn2 40.37(8) . . ?
O10 Tb2 Mn2 139.63(8) 3_756 . ?
O8 Tb2 Mn2 139.56(8) 3_756 . ?
O8 Tb2 Mn2 40.44(8) . . ?
O11 Tb2 Mn2 98.44(7) . . ?
O11 Tb2 Mn2 81.56(7) 3_756 . ?
Mn2 Tb2 Mn2 180.0 3_756 . ?
O2 Mn1 O6 77.19(13) . . ?
O2 Mn1 O4 78.27(13) . . ?
O6 Mn1 O4 76.40(13) . . ?
O2 Mn1 N3 123.78(16) . . ?
O6 Mn1 N3 83.73(16) . . ?
O4 Mn1 N3 146.16(16) . . ?
O2 Mn1 N2 147.44(16) . . ?
O6 Mn1 N2 123.82(15) . . ?
O4 Mn1 N2 83.04(14) . . ?
N3 Mn1 N2 85.75(17) . . ?
O2 Mn1 N1 84.13(15) . . ?
O6 Mn1 N1 148.50(16) . . ?
O4 Mn1 N1 124.43(17) . . ?
N3 Mn1 N1 85.96(18) . . ?
N2 Mn1 N1 84.81(17) . . ?
O2 Mn1 Tb1 46.35(9) . . ?
O6 Mn1 Tb1 45.85(9) . . ?
O4 Mn1 Tb1 46.23(8) . . ?
N3 Mn1 Tb1 128.19(12) . . ?
N2 Mn1 Tb1 128.08(11) . . ?
N1 Mn1 Tb1 128.87(13) . . ?
O12 Mn2 O10 76.03(12) . . ?
O12 Mn2 O8 76.90(12) . . ?
O10 Mn2 O8 78.31(12) . . ?
O12 Mn2 N6 84.53(15) . . ?
O10 Mn2 N6 145.00(15) . . ?
O8 Mn2 N6 125.44(15) . . ?
O12 Mn2 N5 126.78(15) . . ?
O10 Mn2 N5 83.11(14) . . ?
O8 Mn2 N5 144.95(15) . . ?
N6 Mn2 N5 85.77(16) . . ?
O12 Mn2 N4 146.51(15) . . ?
O10 Mn2 N4 125.95(15) . . ?
O8 Mn2 N4 83.19(14) . . ?
N6 Mn2 N4 85.48(17) . . ?
N5 Mn2 N4 84.10(16) . . ?
O12 Mn2 Tb2 45.29(9) . . ?
O10 Mn2 Tb2 46.17(8) . . ?
O8 Mn2 Tb2 46.56(9) . . ?
N6 Mn2 Tb2 128.79(12) . . ?
N5 Mn2 Tb2 128.58(12) . . ?
N4 Mn2 Tb2 128.56(12) . . ?
C9 O1 C10 116.6(4) . . ?
C11 O2 Mn1 131.4(3) . . ?
C11 O2 Tb1 134.4(3) . . ?
Mn1 O2 Tb1 93.53(12) . . ?
C18 O3 C19 116.4(4) . . ?
C20 O4 Mn1 131.8(3) . . ?
C20 O4 Tb1 134.9(3) . . ?
Mn1 O4 Tb1 93.38(12) . . ?
C27 O5 C28 116.5(4) . . ?
C27 O5 Tb1 115.2(3) . . ?
C28 O5 Tb1 127.1(3) . . ?
C29 O6 Mn1 130.7(3) . . ?
C29 O6 Tb1 135.2(3) . . ?
Mn1 O6 Tb1 94.06(13) . . ?
C38 O7 C39 116.7(4) . . ?
C40 O8 Mn2 132.2(3) . . ?
C40 O8 Tb2 134.4(3) . . ?
Mn2 O8 Tb2 92.99(12) . . ?
C47 O9 C48 116.8(4) . . ?
C49 O10 Mn2 131.7(3) . . ?
C49 O10 Tb2 134.5(3) . . ?
Mn2 O10 Tb2 93.46(11) . . ?
C56 O11 C57 115.5(4) . . ?
C56 O11 Tb2 115.0(3) . . ?
C57 O11 Tb2 128.8(3) . . ?
C58 O12 Mn2 131.0(3) . . ?
C58 O12 Tb2 134.3(3) . . ?
Mn2 O12 Tb2 94.66(12) . . ?
C4 N1 C3 116.7(5) . . ?
C4 N1 Mn1 127.3(4) . . ?
C3 N1 Mn1 115.9(3) . . ?
C13 N2 C12 116.4(4) . . ?
C13 N2 Mn1 128.5(4) . . ?
C12 N2 Mn1 114.8(3) . . ?
C22 N3 C21 116.9(5) . . ?
C22 N3 Mn1 126.4(4) . . ?
C21 N3 Mn1 115.3(4) . . ?
C33 N4 C32 116.1(4) . . ?
C33 N4 Mn2 127.5(4) . . ?
C32 N4 Mn2 116.3(3) . . ?
C42 N5 C41 116.2(4) . . ?
C42 N5 Mn2 126.8(4) . . ?
C41 N5 Mn2 116.0(3) . . ?
C51 N6 C50 115.7(5) . . ?
C51 N6 Mn2 126.8(4) . . ?
C50 N6 Mn2 117.0(3) . . ?
O14 N7 O13 117.1(8) . . ?
O14 N7 O15 122.8(8) . . ?
O13 N7 O15 120.1(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C2 C21 112.0(5) . . ?
C12 C2 C3 111.1(5) . . ?
C21 C2 C3 111.8(5) . . ?
C12 C2 C1 106.5(4) . . ?
C21 C2 C1 106.4(5) . . ?
C3 C2 C1 108.6(5) . . ?
N1 C3 C2 113.5(5) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 128.4(5) . . ?
N1 C4 H4 115.8 . . ?
C5 C4 H4 115.8 . . ?
C6 C5 C11 119.7(5) . . ?
C6 C5 C4 116.1(5) . . ?
C11 C5 C4 124.2(5) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O1 C9 C8 124.1(5) . . ?
O1 C9 C11 114.1(4) . . ?
C8 C9 C11 121.8(5) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C9 118.5(4) . . ?
O2 C11 C5 124.1(4) . . ?
C9 C11 C5 117.4(4) . . ?
N2 C12 C2 114.5(4) . . ?
N2 C12 H12A 108.6 . . ?
C2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C2 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 127.1(5) . . ?
N2 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C15 C14 C20 119.1(5) . . ?
C15 C14 C13 116.5(4) . . ?
C20 C14 C13 124.4(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O3 C18 C17 125.2(5) . . ?
O3 C18 C20 113.1(4) . . ?
C17 C18 C20 121.7(5) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C14 123.6(4) . . ?
O4 C20 C18 118.9(4) . . ?
C14 C20 C18 117.5(4) . . ?
N3 C21 C2 113.3(5) . . ?
N3 C21 H21A 108.9 . . ?
C2 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N3 C22 C23 127.3(6) . . ?
N3 C22 H22 116.3 . . ?
C23 C22 H22 116.3 . . ?
C29 C23 C24 120.4(5) . . ?
C29 C23 C22 124.1(5) . . ?
C24 C23 C22 115.5(5) . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O5 C27 C26 124.8(5) . . ?
O5 C27 C29 113.8(4) . . ?
C26 C27 C29 121.3(5) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 C23 124.8(5) . . ?
O6 C29 C27 117.9(5) . . ?
C23 C29 C27 117.2(5) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C31 C50 112.3(5) . . ?
C41 C31 C32 111.0(5) . . ?
C50 C31 C32 112.3(5) . . ?
C41 C31 C30 107.0(4) . . ?
C50 C31 C30 107.0(5) . . ?
C32 C31 C30 106.8(4) . . ?
N4 C32 C31 113.6(4) . . ?
N4 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
N4 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N4 C33 C34 128.4(5) . . ?
N4 C33 H33 115.8 . . ?
C34 C33 H33 115.8 . . ?
C35 C34 C40 120.0(5) . . ?
C35 C34 C33 116.1(5) . . ?
C40 C34 C33 123.9(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
O7 C38 C37 124.1(4) . . ?
O7 C38 C40 113.7(4) . . ?
C37 C38 C40 122.2(5) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 C38 119.0(4) . . ?
O8 C40 C34 124.4(4) . . ?
C38 C40 C34 116.6(4) . . ?
N5 C41 C31 114.4(4) . . ?
N5 C41 H41A 108.7 . . ?
C31 C41 H41A 108.7 . . ?
N5 C41 H41B 108.7 . . ?
C31 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N5 C42 C43 127.6(5) . . ?
N5 C42 H42 116.2 . . ?
C43 C42 H42 116.2 . . ?
C44 C43 C49 119.4(5) . . ?
C44 C43 C42 116.5(4) . . ?
C49 C43 C42 124.0(4) . . ?
C45 C44 C43 122.3(5) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.1(5) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
O9 C47 C46 123.7(5) . . ?
O9 C47 C49 113.7(4) . . ?
C46 C47 C49 122.6(4) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C47 119.6(4) . . ?
O10 C49 C43 123.5(4) . . ?
C47 C49 C43 116.9(4) . . ?
N6 C50 C31 113.7(4) . . ?
N6 C50 H50A 108.8 . . ?
C31 C50 H50A 108.8 . . ?
N6 C50 H50B 108.8 . . ?
C31 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N6 C51 C52 127.5(5) . . ?
N6 C51 H51 116.2 . . ?
C52 C51 H51 116.2 . . ?
C53 C52 C58 120.1(5) . . ?
C53 C52 C51 115.2(5) . . ?
C58 C52 C51 124.7(5) . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.4(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
O11 C56 C55 125.1(5) . . ?
O11 C56 C58 113.8(4) . . ?
C55 C56 C58 121.1(5) . . ?
O11 C57 H57A 109.5 . . ?
O11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 C52 123.8(5) . . ?
O12 C58 C56 118.3(4) . . ?
C52 C58 C56 117.8(5) . . ?
Cl2 C59 Cl1 120.4(8) . . ?
Cl2 C59 H59A 107.2 . . ?
Cl1 C59 H59A 107.2 . . ?
Cl2 C59 H59B 107.2 . . ?
Cl1 C59 H59B 107.2 . . ?
H59A C59 H59B 106.9 . . ?
Cl3 C60 Cl4 114.1(6) . . ?
Cl3 C60 H60A 108.7 . . ?
Cl4 C60 H60A 108.7 . . ?
Cl3 C60 H60B 108.7 . . ?
Cl4 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
Cl5 C61 Cl6 112.3(5) . . ?
Cl5 C61 H61A 109.1 . . ?
Cl6 C61 H61A 109.1 . . ?
Cl5 C61 H61B 109.1 . . ?
Cl6 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
Cl8 C62 Cl7 111.7(4) . . ?
Cl8 C62 H62A 109.3 . . ?
Cl7 C62 H62A 109.3 . . ?
Cl8 C62 H62B 109.3 . . ?
Cl7 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
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 O6 2.386(3) . ?
Tb1 O6 2.386(3) 3_656 ?
Tb1 O4 2.399(3) . ?
Tb1 O4 2.399(3) 3_656 ?
Tb1 O2 2.405(3) . ?
Tb1 O2 2.405(3) 3_656 ?
Tb1 O5 2.900(4) 3_656 ?
Tb1 O5 2.900(4) . ?
Tb1 Mn1 3.3167(7) . ?
Tb1 Mn1 3.3167(7) 3_656 ?
Tb2 O12 2.366(3) 3_756 ?
Tb2 O12 2.366(3) . ?
Tb2 O10 2.398(3) . ?
Tb2 O10 2.398(3) 3_756 ?
Tb2 O8 2.413(3) 3_756 ?
Tb2 O8 2.413(3) . ?
Tb2 O11 2.888(3) . ?
Tb2 O11 2.888(3) 3_756 ?
Tb2 Mn2 3.3182(7) 3_756 ?
Tb2 Mn2 3.3182(7) . ?
Mn1 O2 2.141(3) . ?
Mn1 O6 2.141(3) . ?
Mn1 O4 2.153(3) . ?
Mn1 N3 2.183(5) . ?
Mn1 N2 2.186(4) . ?
Mn1 N1 2.189(4) . ?
Mn2 O12 2.142(3) . ?
Mn2 O10 2.153(3) . ?
Mn2 O8 2.155(3) . ?
Mn2 N6 2.178(4) . ?
Mn2 N5 2.189(4) . ?
Mn2 N4 2.211(4) . ?
Cl1 C59 1.699(12) . ?
Cl2 C59 1.628(12) . ?
Cl3 C60 1.655(10) . ?
Cl4 C60 1.757(11) . ?
Cl5 C61 1.726(8) . ?
Cl6 C61 1.743(8) . ?
Cl7 C62 1.780(8) . ?
Cl8 C62 1.736(8) . ?
O1 C9 1.372(6) . ?
O1 C10 1.424(6) . ?
O2 C11 1.322(6) . ?
O3 C18 1.366(6) . ?
O3 C19 1.426(6) . ?
O4 C20 1.312(5) . ?
O5 C27 1.365(6) . ?
O5 C28 1.440(6) . ?
O6 C29 1.309(6) . ?
O7 C38 1.371(6) . ?
O7 C39 1.433(6) . ?
O8 C40 1.299(6) . ?
O9 C47 1.368(6) . ?
O9 C48 1.426(6) . ?
O10 C49 1.311(5) . ?
O11 C56 1.362(6) . ?
O11 C57 1.437(6) . ?
O12 C58 1.320(6) . ?
O13 N7 1.197(9) . ?
O14 N7 1.181(8) . ?
O15 N7 1.224(8) . ?
N1 C4 1.280(7) . ?
N1 C3 1.470(7) . ?
N2 C13 1.279(6) . ?
N2 C12 1.476(6) . ?
N3 C22 1.286(8) . ?
N3 C21 1.485(7) . ?
N4 C33 1.272(7) . ?
N4 C32 1.480(6) . ?
N5 C42 1.287(6) . ?
N5 C41 1.468(7) . ?
N6 C51 1.277(7) . ?
N6 C50 1.472(7) . ?
C1 C2 1.539(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.525(7) . ?
C2 C21 1.535(8) . ?
C2 C3 1.535(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.440(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(7) . ?
C5 C11 1.415(7) . ?
C6 C7 1.360(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(7) . ?
C8 H8 0.9500 . ?
C9 C11 1.413(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.445(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(7) . ?
C14 C20 1.420(7) . ?
C15 C16 1.359(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.422(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.448(8) . ?
C22 H22 0.9500 . ?
C23 C29 1.400(7) . ?
C23 C24 1.407(8) . ?
C24 C25 1.362(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9500 . ?
C27 C29 1.426(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.549(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C41 1.533(7) . ?
C31 C50 1.536(8) . ?
C31 C32 1.539(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.443(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(7) . ?
C34 C40 1.421(7) . ?
C35 C36 1.368(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(7) . ?
C37 H37 0.9500 . ?
C38 C40 1.420(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.450(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(7) . ?
C43 C49 1.421(6) . ?
C44 C45 1.358(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.409(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(7) . ?
C46 H46 0.9500 . ?
C47 C49 1.413(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.459(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(7) . ?
C52 C58 1.408(7) . ?
C53 C54 1.382(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(7) . ?
C55 H55 0.9500 . ?
C56 C58 1.425(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
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
C4 N1 C3 C2 147.3(6) . . . . ?
Mn1 N1 C3 C2 -29.7(6) . . . . ?
C12 C2 C3 N1 81.5(6) . . . . ?
C21 C2 C3 N1 -44.5(7) . . . . ?
C1 C2 C3 N1 -161.6(5) . . . . ?
C3 N1 C4 C5 179.1(6) . . . . ?
Mn1 N1 C4 C5 -4.3(9) . . . . ?
N1 C4 C5 C6 179.6(6) . . . . ?
N1 C4 C5 C11 -2.7(10) . . . . ?
C11 C5 C6 C7 -0.9(8) . . . . ?
C4 C5 C6 C7 176.9(5) . . . . ?
C5 C6 C7 C8 -1.4(8) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C10 O1 C9 C8 8.5(7) . . . . ?
C10 O1 C9 C11 -171.2(4) . . . . ?
C7 C8 C9 O1 -179.4(5) . . . . ?
C7 C8 C9 C11 0.2(8) . . . . ?
Mn1 O2 C11 C9 -179.5(3) . . . . ?
Tb1 O2 C11 C9 12.9(7) . . . . ?
Mn1 O2 C11 C5 1.2(7) . . . . ?
Tb1 O2 C11 C5 -166.4(3) . . . . ?
O1 C9 C11 O2 -2.1(6) . . . . ?
C8 C9 C11 O2 178.3(4) . . . . ?
O1 C9 C11 C5 177.3(4) . . . . ?
C8 C9 C11 C5 -2.4(7) . . . . ?
C6 C5 C11 O2 -178.0(5) . . . . ?
C4 C5 C11 O2 4.4(8) . . . . ?
C6 C5 C11 C9 2.7(7) . . . . ?
C4 C5 C11 C9 -174.8(5) . . . . ?
C13 N2 C12 C2 143.7(5) . . . . ?
Mn1 N2 C12 C2 -30.8(6) . . . . ?
C21 C2 C12 N2 82.0(6) . . . . ?
C3 C2 C12 N2 -43.9(6) . . . . ?
C1 C2 C12 N2 -162.0(5) . . . . ?
C12 N2 C13 C14 179.1(5) . . . . ?
Mn1 N2 C13 C14 -7.3(8) . . . . ?
N2 C13 C14 C15 177.6(5) . . . . ?
N2 C13 C14 C20 -3.4(8) . . . . ?
C20 C14 C15 C16 -0.3(8) . . . . ?
C13 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C19 O3 C18 C17 3.3(7) . . . . ?
C19 O3 C18 C20 -177.3(4) . . . . ?
C16 C17 C18 O3 -178.0(5) . . . . ?
C16 C17 C18 C20 2.6(8) . . . . ?
Mn1 O4 C20 C14 7.7(7) . . . . ?
Tb1 O4 C20 C14 -172.6(3) . . . . ?
Mn1 O4 C20 C18 -173.2(3) . . . . ?
Tb1 O4 C20 C18 6.5(7) . . . . ?
C15 C14 C20 O4 -177.6(5) . . . . ?
C13 C14 C20 O4 3.5(8) . . . . ?
C15 C14 C20 C18 3.3(7) . . . . ?
C13 C14 C20 C18 -175.6(5) . . . . ?
O3 C18 C20 O4 -3.1(6) . . . . ?
C17 C18 C20 O4 176.4(5) . . . . ?
O3 C18 C20 C14 176.1(4) . . . . ?
C17 C18 C20 C14 -4.5(7) . . . . ?
C22 N3 C21 C2 136.2(6) . . . . ?
Mn1 N3 C21 C2 -31.2(6) . . . . ?
C12 C2 C21 N3 -42.8(7) . . . . ?
C3 C2 C21 N3 82.6(6) . . . . ?
C1 C2 C21 N3 -158.9(5) . . . . ?
C21 N3 C22 C23 176.8(5) . . . . ?
Mn1 N3 C22 C23 -17.5(9) . . . . ?
N3 C22 C23 C29 2.0(9) . . . . ?
N3 C22 C23 C24 -174.6(6) . . . . ?
C29 C23 C24 C25 -3.2(8) . . . . ?
C22 C23 C24 C25 173.6(6) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C28 O5 C27 C26 10.3(7) . . . . ?
Tb1 O5 C27 C26 178.9(4) . . . . ?
C28 O5 C27 C29 -169.9(4) . . . . ?
Tb1 O5 C27 C29 -1.3(5) . . . . ?
C25 C26 C27 O5 -179.8(5) . . . . ?
C25 C26 C27 C29 0.4(8) . . . . ?
Mn1 O6 C29 C23 4.1(7) . . . . ?
Tb1 O6 C29 C23 -175.0(3) . . . . ?
Mn1 O6 C29 C27 -177.7(3) . . . . ?
Tb1 O6 C29 C27 3.2(7) . . . . ?
C24 C23 C29 O6 -178.1(5) . . . . ?
C22 C23 C29 O6 5.5(8) . . . . ?
C24 C23 C29 C27 3.8(7) . . . . ?
C22 C23 C29 C27 -172.7(5) . . . . ?
O5 C27 C29 O6 -0.6(6) . . . . ?
C26 C27 C29 O6 179.3(5) . . . . ?
O5 C27 C29 C23 177.7(4) . . . . ?
C26 C27 C29 C23 -2.5(7) . . . . ?
C33 N4 C32 C31 148.9(5) . . . . ?
Mn2 N4 C32 C31 -26.7(6) . . . . ?
C41 C31 C32 N4 80.3(6) . . . . ?
C50 C31 C32 N4 -46.4(6) . . . . ?
C30 C31 C32 N4 -163.5(5) . . . . ?
C32 N4 C33 C34 176.8(5) . . . . ?
Mn2 N4 C33 C34 -8.2(9) . . . . ?
N4 C33 C34 C35 -177.9(6) . . . . ?
N4 C33 C34 C40 1.1(9) . . . . ?
C40 C34 C35 C36 -0.1(8) . . . . ?
C33 C34 C35 C36 179.0(5) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C39 O7 C38 C37 4.8(7) . . . . ?
C39 O7 C38 C40 -173.6(4) . . . . ?
C36 C37 C38 O7 -177.7(5) . . . . ?
C36 C37 C38 C40 0.5(8) . . . . ?
Mn2 O8 C40 C38 -178.4(3) . . . . ?
Tb2 O8 C40 C38 11.0(7) . . . . ?
Mn2 O8 C40 C34 1.6(7) . . . . ?
Tb2 O8 C40 C34 -169.1(3) . . . . ?
O7 C38 C40 O8 -3.5(6) . . . . ?
C37 C38 C40 O8 178.2(5) . . . . ?
O7 C38 C40 C34 176.6(4) . . . . ?
C37 C38 C40 C34 -1.8(7) . . . . ?
C35 C34 C40 O8 -178.4(5) . . . . ?
C33 C34 C40 O8 2.6(8) . . . . ?
C35 C34 C40 C38 1.6(7) . . . . ?
C33 C34 C40 C38 -177.4(5) . . . . ?
C42 N5 C41 C31 140.7(5) . . . . ?
Mn2 N5 C41 C31 -28.8(6) . . . . ?
C50 C31 C41 N5 80.4(6) . . . . ?
C32 C31 C41 N5 -46.4(6) . . . . ?
C30 C31 C41 N5 -162.5(5) . . . . ?
C41 N5 C42 C43 176.2(5) . . . . ?
Mn2 N5 C42 C43 -15.6(8) . . . . ?
N5 C42 C43 C44 -179.8(5) . . . . ?
N5 C42 C43 C49 -0.2(8) . . . . ?
C49 C43 C44 C45 -2.4(8) . . . . ?
C42 C43 C44 C45 177.3(5) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C48 O9 C47 C46 2.0(7) . . . . ?
C48 O9 C47 C49 -178.7(4) . . . . ?
C45 C46 C47 O9 -178.0(5) . . . . ?
C45 C46 C47 C49 2.7(8) . . . . ?
Mn2 O10 C49 C47 -172.3(3) . . . . ?
Tb2 O10 C49 C47 -1.0(7) . . . . ?
Mn2 O10 C49 C43 7.8(7) . . . . ?
Tb2 O10 C49 C43 179.1(3) . . . . ?
O9 C47 C49 O10 -4.0(7) . . . . ?
C46 C47 C49 O10 175.3(5) . . . . ?
O9 C47 C49 C43 175.9(4) . . . . ?
C46 C47 C49 C43 -4.7(7) . . . . ?
C44 C43 C49 O10 -175.6(5) . . . . ?
C42 C43 C49 O10 4.8(8) . . . . ?
C44 C43 C49 C47 4.5(7) . . . . ?
C42 C43 C49 C47 -175.2(5) . . . . ?
C51 N6 C50 C31 144.3(5) . . . . ?
Mn2 N6 C50 C31 -27.8(6) . . . . ?
C41 C31 C50 N6 -45.2(7) . . . . ?
C32 C31 C50 N6 80.8(6) . . . . ?
C30 C31 C50 N6 -162.3(5) . . . . ?
C50 N6 C51 C52 175.0(5) . . . . ?
Mn2 N6 C51 C52 -13.9(8) . . . . ?
N6 C51 C52 C53 -176.3(5) . . . . ?
N6 C51 C52 C58 2.9(8) . . . . ?
C58 C52 C53 C54 -3.4(8) . . . . ?
C51 C52 C53 C54 175.8(5) . . . . ?
C52 C53 C54 C55 0.2(9) . . . . ?
C53 C54 C55 C56 1.9(9) . . . . ?
C57 O11 C56 C55 6.8(7) . . . . ?
Tb2 O11 C56 C55 177.9(4) . . . . ?
C57 O11 C56 C58 -173.3(4) . . . . ?
Tb2 O11 C56 C58 -2.2(5) . . . . ?
C54 C55 C56 O11 179.2(5) . . . . ?
C54 C55 C56 C58 -0.7(8) . . . . ?
Mn2 O12 C58 C52 2.5(7) . . . . ?
Tb2 O12 C58 C52 -173.5(3) . . . . ?
Mn2 O12 C58 C56 -179.4(3) . . . . ?
Tb2 O12 C58 C56 4.6(7) . . . . ?
C53 C52 C58 O12 -177.4(5) . . . . ?
C51 C52 C58 O12 3.5(8) . . . . ?
C53 C52 C58 C56 4.5(7) . . . . ?
C51 C52 C58 C56 -174.7(5) . . . . ?
O11 C56 C58 O12 -0.6(7) . . . . ?
C55 C56 C58 O12 179.3(5) . . . . ?
O11 C56 C58 C52 177.6(4) . . . . ?
C55 C56 C58 C52 -2.5(7) . . . . ?
