#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247998.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_7247998
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         'C60 H64 Cl4 Mn2 N7 O15 Tb'
_chemical_formula_sum            'C60 H64 Cl4 Mn2 N7 O15 Tb'
_chemical_formula_weight         1533.82
_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                 115.697(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.4535(8)
_cell_length_b                   14.8720(5)
_cell_length_c                   25.4136(8)
_cell_measurement_reflns_used    47417
_cell_measurement_temperature    188
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.00
_cell_volume                     6284.7(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61500
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0279P)²+4.3675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12254
_reflns_number_total             14400
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3ce01192e2.cif
_cod_data_source_block           181022_aoff2
_cod_depositor_comments
'Adding full bibliography for 7247989--7247998.cif.'
_cod_database_code               7247998
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 0.0000 0.02350(4) Uani 1 2 d S . P . .
Tb2 Tb 1.0000 0.5000 0.0000 0.02282(4) Uani 1 2 d S . P . .
Mn1 Mn 0.53350(2) 0.05460(2) 0.13510(2) 0.02213(6) Uani 1 1 d . . . . .
Mn2 Mn 0.97557(2) 0.35547(2) 0.09177(2) 0.02396(6) Uani 1 1 d . . . . .
Cl1 Cl 0.48443(4) 0.40050(4) 0.13233(3) 0.05091(15) Uani 1 1 d . . . . .
Cl2 Cl 0.45218(5) 0.53945(7) 0.04482(4) 0.0785(3) Uani 1 1 d . . . . .
Cl3 Cl 1.00445(5) 0.42089(6) 0.34545(4) 0.0753(2) Uani 1 1 d . . . . .
Cl4 Cl 0.96540(6) 0.52366(11) 0.42608(4) 0.1168(5) Uani 1 1 d . . . . .
O1 O 0.56716(9) -0.18119(9) 0.02360(6) 0.0299(3) Uani 1 1 d . . . . .
O2 O 0.55944(8) -0.06191(8) 0.09611(5) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.32560(8) 0.02073(10) -0.05454(6) 0.0312(3) Uani 1 1 d . . . . .
O4 O 0.42725(8) 0.03963(9) 0.05455(5) 0.0246(3) Uani 1 1 d . . . . .
O5 O 0.59491(8) 0.14416(9) -0.01871(6) 0.0282(3) Uani 1 1 d . . . . .
O6 O 0.57050(8) 0.11134(8) 0.07287(5) 0.0241(3) Uani 1 1 d . . . . .
O7 O 0.89534(9) 0.41435(9) -0.10875(6) 0.0309(3) Uani 1 1 d . . . . .
O8 O 0.92706(8) 0.36532(8) -0.00269(6) 0.0243(3) Uani 1 1 d . . . . .
O9 O 0.94190(9) 0.66118(9) 0.03427(6) 0.0291(3) Uani 1 1 d . . . . .
O10 O 0.95515(8) 0.49730(8) 0.07551(6) 0.0246(3) Uani 1 1 d . . . . .
O11 O 1.17209(8) 0.47937(9) 0.04004(6) 0.0280(3) Uani 1 1 d . . . . .
O12 O 1.07768(8) 0.40012(9) 0.07850(6) 0.0246(3) Uani 1 1 d . . . . .
O13 O 0.78370(13) -0.5500(2) 0.23997(10) 0.0908(9) Uani 1 1 d . . . . .
O14 O 0.66716(11) -0.53974(15) 0.23615(10) 0.0642(6) Uani 1 1 d . . . . .
O15 O 0.75837(12) -0.44519(12) 0.28688(9) 0.0570(5) Uani 1 1 d . . . . .
N1 N 0.61446(10) -0.01139(11) 0.21712(7) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.44853(10) 0.05606(12) 0.17409(7) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.58089(10) 0.18048(11) 0.18208(7) 0.0286(3) Uani 1 1 d . . . . .
N4 N 0.89091(12) 0.24177(12) 0.07014(8) 0.0375(4) Uani 1 1 d . . . . .
N5 N 0.93894(13) 0.38274(12) 0.16126(8) 0.0393(4) Uani 1 1 d . . . . .
N6 N 1.06183(12) 0.25825(13) 0.15111(9) 0.0407(5) Uani 1 1 d . . . . .
N7 N 0.73619(11) -0.51101(12) 0.25373(7) 0.0310(4) Uani 1 1 d . . . . .
C1 C 0.58232(15) 0.13302(17) 0.32863(9) 0.0416(5) Uani 1 1 d . . . . .
H1A H 0.6367 0.1580 0.3488 0.050 Uiso 1 1 calc R U . . .
H1B H 0.5776 0.0800 0.3498 0.050 Uiso 1 1 calc R U . . .
H1C H 0.5429 0.1784 0.3271 0.050 Uiso 1 1 calc R U . . .
C2 C 0.56632(13) 0.10592(14) 0.26618(8) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.63348(13) 0.04139(15) 0.27064(8) 0.0341(5) Uani 1 1 d . . . . .
H3A H 0.6830 0.0766 0.2797 0.041 Uiso 1 1 calc R U . . .
H3B H 0.6446 -0.0005 0.3035 0.041 Uiso 1 1 calc R U . . .
C4 C 0.63480(13) -0.09459(14) 0.22385(9) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.6580 -0.1165 0.2628 0.040 Uiso 1 1 calc R U . . .
C5 C 0.62650(13) -0.15914(14) 0.17876(9) 0.0310(4) Uani 1 1 d . . . . .
C6 C 0.65754(16) -0.24677(16) 0.19783(10) 0.0440(6) Uani 1 1 d . . . . .
H6 H 0.6786 -0.2607 0.2382 0.053 Uiso 1 1 calc R U . . .
C7 C 0.65808(17) -0.31129(16) 0.16008(10) 0.0472(6) Uani 1 1 d . . . . .
H7 H 0.6786 -0.3695 0.1741 0.057 Uiso 1 1 calc R U . . .
C8 C 0.62838(14) -0.29158(14) 0.10084(10) 0.0368(5) Uani 1 1 d . . . . .
H8 H 0.6296 -0.3360 0.0744 0.044 Uiso 1 1 calc R U . . .
C9 C 0.59713(12) -0.20752(13) 0.08067(9) 0.0280(4) Uani 1 1 d . . . . .
C10 C 0.57660(15) -0.24309(15) -0.01574(9) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.5473 -0.2986 -0.0170 0.046 Uiso 1 1 calc R U . . .
H10B H 0.6338 -0.2567 -0.0024 0.046 Uiso 1 1 calc R U . . .
H10C H 0.5552 -0.2165 -0.0549 0.046 Uiso 1 1 calc R U . . .
C11 C 0.59315(11) -0.13969(12) 0.11837(8) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.48366(13) 0.06005(16) 0.23851(9) 0.0354(5) Uani 1 1 d . . . . .
H12A H 0.4890 -0.0019 0.2540 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4464 0.0931 0.2502 0.042 Uiso 1 1 calc R U . . .
C13 C 0.37160(12) 0.05585(13) 0.14779(9) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.3443 0.0594 0.1719 0.034 Uiso 1 1 calc R U . . .
C14 C 0.32126(11) 0.05088(12) 0.08535(8) 0.0256(4) Uani 1 1 d . . . . .
C15 C 0.23759(12) 0.05454(13) 0.06817(9) 0.0301(4) Uani 1 1 d . . . . .
H15 H 0.2185 0.0607 0.0972 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18349(12) 0.04943(13) 0.01077(10) 0.0320(4) Uani 1 1 d . . . . .
H16 H 0.1274 0.0531 0.0000 0.038 Uiso 1 1 calc R U . . .
C17 C 0.21115(12) 0.03873(13) -0.03195(9) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.1738 0.0349 -0.0719 0.036 Uiso 1 1 calc R U . . .
C18 C 0.29251(11) 0.03371(13) -0.01645(8) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.27117(13) 0.00625(16) -0.11411(9) 0.0364(5) Uani 1 1 d . . . . .
H19A H 0.2379 0.0600 -0.1296 0.044 Uiso 1 1 calc R U . . .
H19B H 0.2366 -0.0453 -0.1169 0.044 Uiso 1 1 calc R U . . .
H19C H 0.3016 -0.0059 -0.1368 0.044 Uiso 1 1 calc R U . . .
C20 C 0.35033(11) 0.04193(12) 0.04270(8) 0.0236(4) Uani 1 1 d . . . . .
C21 C 0.56791(14) 0.19390(14) 0.23451(9) 0.0332(4) Uani 1 1 d . . . . .
H21A H 0.5162 0.2258 0.2234 0.040 Uiso 1 1 calc R U . . .
H21B H 0.6112 0.2330 0.2620 0.040 Uiso 1 1 calc R U . . .
C22 C 0.62547(12) 0.23863(13) 0.17292(8) 0.0278(4) Uani 1 1 d . . . . .
H22 H 0.6500 0.2827 0.2024 0.033 Uiso 1 1 calc R U . . .
C23 C 0.64251(11) 0.24437(13) 0.12245(8) 0.0255(4) Uani 1 1 d . . . . .
C24 C 0.68752(12) 0.32045(14) 0.12091(9) 0.0314(4) Uani 1 1 d . . . . .
H24 H 0.7083 0.3601 0.1534 0.038 Uiso 1 1 calc R U . . .
C25 C 0.70161(13) 0.33780(14) 0.07332(10) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.7321 0.3891 0.0730 0.043 Uiso 1 1 calc R U . . .
C26 C 0.67107(12) 0.28003(13) 0.02524(9) 0.0305(4) Uani 1 1 d . . . . .
H26 H 0.6801 0.2926 -0.0081 0.037 Uiso 1 1 calc R U . . .
C27 C 0.62773(11) 0.20478(12) 0.02601(8) 0.0246(4) Uani 1 1 d . . . . .
C28 C 0.59693(13) 0.16897(15) -0.07229(8) 0.0325(4) Uani 1 1 d . . . . .
H28A H 0.6529 0.1756 -0.0660 0.039 Uiso 1 1 calc R U . . .
H28B H 0.5686 0.2261 -0.0860 0.039 Uiso 1 1 calc R U . . .
H28C H 0.5707 0.1222 -0.1016 0.039 Uiso 1 1 calc R U . . .
C29 C 0.61222(11) 0.18407(12) 0.07475(8) 0.0228(4) Uani 1 1 d . . . . .
C30 C 0.93859(17) 0.14885(18) 0.22156(12) 0.0504(6) Uani 1 1 d . . . . .
H30A H 0.9479 0.0873 0.2122 0.061 Uiso 1 1 calc R U . . .
H30B H 0.8835 0.1542 0.2175 0.061 Uiso 1 1 calc R U . . .
H30C H 0.9766 0.1631 0.2618 0.061 Uiso 1 1 calc R U . . .
C31 C 0.95084(14) 0.21483(15) 0.17948(10) 0.0370(5) Uani 1 1 d . . . . .
C32 C 0.88299(18) 0.19791(19) 0.11967(11) 0.0533(7) Uani 1 1 d . . . . .
H32A H 0.8784 0.1322 0.1126 0.064 Uiso 1 1 calc R U . . .
H32B H 0.8322 0.2185 0.1200 0.064 Uiso 1 1 calc R U . . .
C33 C 0.85234(13) 0.20380(14) 0.02076(10) 0.0349(5) Uani 1 1 d . . . . .
H33 H 0.8263 0.1489 0.0212 0.042 Uiso 1 1 calc R U . . .
C34 C 0.84335(12) 0.23402(13) -0.03584(9) 0.0291(4) Uani 1 1 d . . . . .
C35 C 0.79415(13) 0.18018(14) -0.08403(10) 0.0356(5) Uani 1 1 d . . . . .
H35 H 0.7711 0.1268 -0.0773 0.043 Uiso 1 1 calc R U . . .
C36 C 0.77900(13) 0.20286(14) -0.13971(10) 0.0374(5) Uani 1 1 d . . . . .
H36 H 0.7461 0.1655 -0.1714 0.045 Uiso 1 1 calc R U . . .
C37 C 0.81247(13) 0.28196(14) -0.14983(10) 0.0339(5) Uani 1 1 d . . . . .
H37 H 0.8019 0.2985 -0.1886 0.041 Uiso 1 1 calc R U . . .
C38 C 0.86047(12) 0.33560(13) -0.10376(9) 0.0269(4) Uani 1 1 d . . . . .
C39 C 0.87954(14) 0.44300(16) -0.16615(9) 0.0377(5) Uani 1 1 d . . . . .
H39A H 0.8215 0.4513 -0.1891 0.045 Uiso 1 1 calc R U . . .
H39B H 0.8989 0.3974 -0.1848 0.045 Uiso 1 1 calc R U . . .
H39C H 0.9073 0.5000 -0.1640 0.045 Uiso 1 1 calc R U . . .
C40 C 0.87873(11) 0.31293(12) -0.04507(9) 0.0249(4) Uani 1 1 d . . . . .
C41 C 0.9467(2) 0.30860(18) 0.20177(12) 0.0593(8) Uani 1 1 d . . . . .
H41A H 0.9002 0.3110 0.2115 0.071 Uiso 1 1 calc R U . . .
H41B H 0.9959 0.3187 0.2384 0.071 Uiso 1 1 calc R U . . .
C42 C 0.90145(14) 0.45239(15) 0.16658(9) 0.0353(5) Uani 1 1 d . . . . .
H42 H 0.8785 0.4475 0.1935 0.042 Uiso 1 1 calc R U . . .
C43 C 0.89016(12) 0.53742(14) 0.13629(9) 0.0292(4) Uani 1 1 d . . . . .
C44 C 0.84847(14) 0.60431(16) 0.15175(11) 0.0406(5) Uani 1 1 d . . . . .
H44 H 0.8279 0.5904 0.1792 0.049 Uiso 1 1 calc R U . . .
C45 C 0.83712(16) 0.68840(17) 0.12815(12) 0.0468(6) Uani 1 1 d . . . . .
H45 H 0.8082 0.7320 0.1387 0.056 Uiso 1 1 calc R U . . .
C46 C 0.86811(14) 0.71032(15) 0.08846(11) 0.0394(5) Uani 1 1 d . . . . .
H46 H 0.8610 0.7692 0.0724 0.047 Uiso 1 1 calc R U . . .
C47 C 0.90918(12) 0.64635(13) 0.07251(9) 0.0272(4) Uani 1 1 d . . . . .
C48 C 0.93837(14) 0.75163(13) 0.01426(10) 0.0333(4) Uani 1 1 d . . . . .
H48A H 0.9669 0.7913 0.0477 0.040 Uiso 1 1 calc R U . . .
H48B H 0.8821 0.7706 -0.0061 0.040 Uiso 1 1 calc R U . . .
H48C H 0.9637 0.7550 -0.0126 0.040 Uiso 1 1 calc R U . . .
C49 C 0.91949(11) 0.55707(13) 0.09455(8) 0.0247(4) Uani 1 1 d . . . . .
C50 C 1.03335(18) 0.1950(2) 0.18313(15) 0.0681(10) Uani 1 1 d . . . . .
H50A H 1.0726 0.1952 0.2248 0.082 Uiso 1 1 calc R U . . .
H50B H 1.0328 0.1337 0.1679 0.082 Uiso 1 1 calc R U . . .
C51 C 1.13316(13) 0.24183(14) 0.15738(9) 0.0322(4) Uani 1 1 d . . . . .
H51 H 1.1597 0.1924 0.1819 0.039 Uiso 1 1 calc R U . . .
C52 C 1.17823(11) 0.28950(12) 0.13165(8) 0.0245(4) Uani 1 1 d . . . . .
C53 C 1.25419(12) 0.25296(13) 0.14338(8) 0.0277(4) Uani 1 1 d . . . . .
H53 H 1.2720 0.2008 0.1671 0.033 Uiso 1 1 calc R U . . .
C54 C 1.30279(12) 0.29072(14) 0.12141(9) 0.0310(4) Uani 1 1 d . . . . .
H54 H 1.3535 0.2647 0.1295 0.037 Uiso 1 1 calc R U . . .
C55 C 1.27714(12) 0.36817(14) 0.08691(9) 0.0299(4) Uani 1 1 d . . . . .
H55 H 1.3110 0.3955 0.0721 0.036 Uiso 1 1 calc R U . . .
C56 C 1.20305(11) 0.40483(12) 0.07446(8) 0.0240(4) Uani 1 1 d . . . . .
C57 C 1.22407(12) 0.52345(15) 0.01970(10) 0.0315(4) Uani 1 1 d . . . . .
H57A H 1.2385 0.4815 -0.0039 0.038 Uiso 1 1 calc R U . . .
H57B H 1.2729 0.5435 0.0532 0.038 Uiso 1 1 calc R U . . .
H57C H 1.1964 0.5756 -0.0041 0.038 Uiso 1 1 calc R U . . .
C58 C 1.15012(11) 0.36577(12) 0.09510(8) 0.0225(4) Uani 1 1 d . . . . .
C59 C 0.52653(17) 0.4775(2) 0.10149(14) 0.0609(7) Uani 1 1 d . . . . .
H59A H 0.5599 0.4448 0.0860 0.073 Uiso 1 1 calc R U . . .
H59B H 0.5620 0.5194 0.1321 0.073 Uiso 1 1 calc R U . . .
C60 C 0.92870(18) 0.4534(3) 0.36562(17) 0.0804(11) Uani 1 1 d . . . . .
H60A H 0.8856 0.4848 0.3325 0.096 Uiso 1 1 calc R U . . .
H60B H 0.9050 0.3991 0.3746 0.096 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)
;
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)
;
Mn Mn 0.3368 0.7283
;
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
O4 Tb1 O4 180.0 . 3_655 ?
O4 Tb1 O2 67.98(4) . . ?
O4 Tb1 O2 112.02(4) 3_655 . ?
O4 Tb1 O2 112.02(4) . 3_655 ?
O4 Tb1 O2 67.98(4) 3_655 3_655 ?
O2 Tb1 O2 180.0 . 3_655 ?
O4 Tb1 O6 111.42(4) . 3_655 ?
O4 Tb1 O6 68.58(4) 3_655 3_655 ?
O2 Tb1 O6 112.21(4) . 3_655 ?
O2 Tb1 O6 67.79(4) 3_655 3_655 ?
O4 Tb1 O6 68.58(4) . . ?
O4 Tb1 O6 111.42(4) 3_655 . ?
O2 Tb1 O6 67.79(4) . . ?
O2 Tb1 O6 112.21(4) 3_655 . ?
O6 Tb1 O6 180.0 3_655 . ?
O4 Tb1 O3 122.23(4) . 3_655 ?
O4 Tb1 O3 57.77(4) 3_655 3_655 ?
O2 Tb1 O3 63.25(4) . 3_655 ?
O2 Tb1 O3 116.75(4) 3_655 3_655 ?
O6 Tb1 O3 114.24(4) 3_655 3_655 ?
O6 Tb1 O3 65.77(4) . 3_655 ?
O4 Tb1 O3 57.77(4) . . ?
O4 Tb1 O3 122.23(4) 3_655 . ?
O2 Tb1 O3 116.75(4) . . ?
O2 Tb1 O3 63.25(4) 3_655 . ?
O6 Tb1 O3 65.76(4) 3_655 . ?
O6 Tb1 O3 114.24(4) . . ?
O3 Tb1 O3 180.0 3_655 . ?
O4 Tb1 O1 113.88(4) . . ?
O4 Tb1 O1 66.12(4) 3_655 . ?
O2 Tb1 O1 57.82(4) . . ?
O2 Tb1 O1 122.18(4) 3_655 . ?
O6 Tb1 O1 64.01(4) 3_655 . ?
O6 Tb1 O1 115.99(4) . . ?
O3 Tb1 O1 61.43(4) 3_655 . ?
O3 Tb1 O1 118.57(4) . . ?
O4 Tb1 O1 66.12(4) . 3_655 ?
O4 Tb1 O1 113.88(4) 3_655 3_655 ?
O2 Tb1 O1 122.18(4) . 3_655 ?
O2 Tb1 O1 57.82(4) 3_655 3_655 ?
O6 Tb1 O1 115.99(4) 3_655 3_655 ?
O6 Tb1 O1 64.01(4) . 3_655 ?
O3 Tb1 O1 118.57(4) 3_655 3_655 ?
O3 Tb1 O1 61.43(4) . 3_655 ?
O1 Tb1 O1 180.0 . 3_655 ?
O4 Tb1 Mn1 139.78(3) . 3_655 ?
O4 Tb1 Mn1 40.22(3) 3_655 3_655 ?
O2 Tb1 Mn1 139.66(3) . 3_655 ?
O2 Tb1 Mn1 40.34(3) 3_655 3_655 ?
O6 Tb1 Mn1 40.32(3) 3_655 3_655 ?
O6 Tb1 Mn1 139.69(3) . 3_655 ?
O3 Tb1 Mn1 97.94(3) 3_655 3_655 ?
O3 Tb1 Mn1 82.06(3) . 3_655 ?
O1 Tb1 Mn1 81.86(3) . 3_655 ?
O1 Tb1 Mn1 98.14(3) 3_655 3_655 ?
O4 Tb1 Mn1 40.22(3) . . ?
O4 Tb1 Mn1 139.78(3) 3_655 . ?
O2 Tb1 Mn1 40.34(3) . . ?
O2 Tb1 Mn1 139.66(3) 3_655 . ?
O6 Tb1 Mn1 139.68(3) 3_655 . ?
O6 Tb1 Mn1 40.32(3) . . ?
O3 Tb1 Mn1 82.06(3) 3_655 . ?
O3 Tb1 Mn1 97.94(3) . . ?
O1 Tb1 Mn1 98.14(3) . . ?
O1 Tb1 Mn1 81.86(3) 3_655 . ?
Mn1 Tb1 Mn1 180.0 3_655 . ?
O10 Tb2 O10 180.0 3_765 . ?
O10 Tb2 O8 67.94(4) 3_765 3_765 ?
O10 Tb2 O8 112.06(4) . 3_765 ?
O10 Tb2 O8 112.06(4) 3_765 . ?
O10 Tb2 O8 67.94(4) . . ?
O8 Tb2 O8 180.0 3_765 . ?
O10 Tb2 O12 67.25(4) 3_765 3_765 ?
O10 Tb2 O12 112.74(4) . 3_765 ?
O8 Tb2 O12 68.42(4) 3_765 3_765 ?
O8 Tb2 O12 111.57(4) . 3_765 ?
O10 Tb2 O12 112.75(4) 3_765 . ?
O10 Tb2 O12 67.25(4) . . ?
O8 Tb2 O12 111.58(4) 3_765 . ?
O8 Tb2 O12 68.42(4) . . ?
O12 Tb2 O12 180.0 3_765 . ?
O10 Tb2 O7 64.00(4) 3_765 . ?
O10 Tb2 O7 116.00(4) . . ?
O8 Tb2 O7 121.96(4) 3_765 . ?
O8 Tb2 O7 58.04(4) . . ?
O12 Tb2 O7 64.38(4) 3_765 . ?
O12 Tb2 O7 115.62(4) . . ?
O10 Tb2 O7 116.00(4) 3_765 3_765 ?
O10 Tb2 O7 64.00(4) . 3_765 ?
O8 Tb2 O7 58.04(4) 3_765 3_765 ?
O8 Tb2 O7 121.96(4) . 3_765 ?
O12 Tb2 O7 115.62(4) 3_765 3_765 ?
O12 Tb2 O7 64.38(4) . 3_765 ?
O7 Tb2 O7 180.0 . 3_765 ?
O10 Tb2 O11 64.98(4) 3_765 . ?
O10 Tb2 O11 115.02(4) . . ?
O8 Tb2 O11 64.06(4) 3_765 . ?
O8 Tb2 O11 115.94(4) . . ?
O12 Tb2 O11 121.70(4) 3_765 . ?
O12 Tb2 O11 58.30(4) . . ?
O7 Tb2 O11 117.69(4) . . ?
O7 Tb2 O11 62.31(4) 3_765 . ?
O10 Tb2 O11 115.02(4) 3_765 3_765 ?
O10 Tb2 O11 64.98(4) . 3_765 ?
O8 Tb2 O11 115.93(4) 3_765 3_765 ?
O8 Tb2 O11 64.06(4) . 3_765 ?
O12 Tb2 O11 58.29(4) 3_765 3_765 ?
O12 Tb2 O11 121.70(4) . 3_765 ?
O7 Tb2 O11 62.31(4) . 3_765 ?
O7 Tb2 O11 117.69(4) 3_765 3_765 ?
O11 Tb2 O11 180.0 . 3_765 ?
O10 Tb2 O9 121.72(4) 3_765 . ?
O10 Tb2 O9 58.28(4) . . ?
O8 Tb2 O9 65.06(4) 3_765 . ?
O8 Tb2 O9 114.94(4) . . ?
O12 Tb2 O9 64.79(4) 3_765 . ?
O12 Tb2 O9 115.21(4) . . ?
O7 Tb2 O9 117.97(4) . . ?
O7 Tb2 O9 62.03(4) 3_765 . ?
O11 Tb2 O9 118.15(4) . . ?
O11 Tb2 O9 61.85(4) 3_765 . ?
O10 Tb2 O9 58.28(4) 3_765 3_765 ?
O10 Tb2 O9 121.72(4) . 3_765 ?
O8 Tb2 O9 114.94(4) 3_765 3_765 ?
O8 Tb2 O9 65.06(4) . 3_765 ?
O12 Tb2 O9 115.21(4) 3_765 3_765 ?
O12 Tb2 O9 64.79(4) . 3_765 ?
O7 Tb2 O9 62.03(4) . 3_765 ?
O7 Tb2 O9 117.97(4) 3_765 3_765 ?
O11 Tb2 O9 61.85(4) . 3_765 ?
O11 Tb2 O9 118.15(4) 3_765 3_765 ?
O9 Tb2 O9 180.00(5) . 3_765 ?
O4 Mn1 O6 77.82(5) . . ?
O4 Mn1 O2 76.74(5) . . ?
O6 Mn1 O2 76.82(5) . . ?
O4 Mn1 N3 126.37(6) . . ?
O6 Mn1 N3 83.47(5) . . ?
O2 Mn1 N3 145.54(6) . . ?
O4 Mn1 N2 83.99(6) . . ?
O6 Mn1 N2 148.02(6) . . ?
O2 Mn1 N2 124.27(6) . . ?
N3 Mn1 N2 86.54(6) . . ?
O4 Mn1 N1 145.28(6) . . ?
O6 Mn1 N1 124.80(6) . . ?
O2 Mn1 N1 83.21(6) . . ?
N3 Mn1 N1 85.30(6) . . ?
N2 Mn1 N1 84.32(6) . . ?
O4 Mn1 Tb1 45.85(4) . . ?
O6 Mn1 Tb1 46.36(3) . . ?
O2 Mn1 Tb1 45.91(3) . . ?
N3 Mn1 Tb1 128.72(4) . . ?
N2 Mn1 Tb1 128.53(4) . . ?
N1 Mn1 Tb1 128.11(5) . . ?
O10 Mn2 O12 76.13(5) . . ?
O10 Mn2 O8 76.56(5) . . ?
O12 Mn2 O8 77.05(5) . . ?
O10 Mn2 N5 83.31(6) . . ?
O12 Mn2 N5 131.78(7) . . ?
O8 Mn2 N5 139.17(7) . . ?
O10 Mn2 N6 142.42(7) . . ?
O12 Mn2 N6 83.56(6) . . ?
O8 Mn2 N6 129.21(7) . . ?
N5 Mn2 N6 87.33(7) . . ?
O10 Mn2 N4 131.17(7) . . ?
O12 Mn2 N4 140.33(6) . . ?
O8 Mn2 N4 82.43(6) . . ?
N5 Mn2 N4 84.83(7) . . ?
N6 Mn2 N4 83.71(7) . . ?
O10 Mn2 Tb2 45.64(4) . . ?
O12 Mn2 Tb2 45.73(3) . . ?
O8 Mn2 Tb2 45.69(3) . . ?
N5 Mn2 Tb2 128.83(5) . . ?
N6 Mn2 Tb2 128.75(5) . . ?
N4 Mn2 Tb2 127.93(5) . . ?
C9 O1 C10 116.32(15) . . ?
C9 O1 Tb1 115.03(11) . . ?
C10 O1 Tb1 128.54(11) . . ?
C11 O2 Mn1 131.81(12) . . ?
C11 O2 Tb1 134.38(12) . . ?
Mn1 O2 Tb1 93.75(5) . . ?
C18 O3 C19 116.70(16) . . ?
C18 O3 Tb1 114.78(11) . . ?
C19 O3 Tb1 127.85(13) . . ?
C20 O4 Mn1 131.57(12) . . ?
C20 O4 Tb1 134.11(11) . . ?
Mn1 O4 Tb1 93.92(5) . . ?
C27 O5 C28 115.90(15) . . ?
C29 O6 Mn1 131.57(11) . . ?
C29 O6 Tb1 134.97(11) . . ?
Mn1 O6 Tb1 93.32(5) . . ?
C38 O7 C39 117.10(16) . . ?
C38 O7 Tb2 115.76(11) . . ?
C39 O7 Tb2 127.07(12) . . ?
C40 O8 Mn2 132.30(12) . . ?
C40 O8 Tb2 133.73(12) . . ?
Mn2 O8 Tb2 93.88(5) . . ?
C47 O9 C48 116.03(15) . . ?
C47 O9 Tb2 114.45(11) . . ?
C48 O9 Tb2 129.40(12) . . ?
C49 O10 Mn2 131.70(12) . . ?
C49 O10 Tb2 133.15(11) . . ?
Mn2 O10 Tb2 94.46(5) . . ?
C56 O11 C57 116.17(15) . . ?
C56 O11 Tb2 113.49(11) . . ?
C57 O11 Tb2 128.93(11) . . ?
C58 O12 Mn2 131.60(11) . . ?
C58 O12 Tb2 131.55(11) . . ?
Mn2 O12 Tb2 94.19(5) . . ?
C4 N1 C3 116.85(17) . . ?
C4 N1 Mn1 126.57(14) . . ?
C3 N1 Mn1 115.38(13) . . ?
C13 N2 C12 115.65(17) . . ?
C13 N2 Mn1 127.86(14) . . ?
C12 N2 Mn1 116.48(13) . . ?
C22 N3 C21 116.34(17) . . ?
C22 N3 Mn1 127.86(14) . . ?
C21 N3 Mn1 115.35(12) . . ?
C33 N4 C32 115.03(19) . . ?
C33 N4 Mn2 128.17(14) . . ?
C32 N4 Mn2 116.53(15) . . ?
C42 N5 C41 115.05(19) . . ?
C42 N5 Mn2 127.16(15) . . ?
C41 N5 Mn2 117.12(15) . . ?
C51 N6 C50 113.68(19) . . ?
C51 N6 Mn2 127.74(14) . . ?
C50 N6 Mn2 118.12(15) . . ?
O13 N7 O14 119.4(2) . . ?
O13 N7 O15 120.2(2) . . ?
O14 N7 O15 120.4(2) . . ?
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 . . ?
C3 C2 C12 111.51(18) . . ?
C3 C2 C1 107.51(18) . . ?
C12 C2 C1 107.30(17) . . ?
C3 C2 C21 111.84(17) . . ?
C12 C2 C21 112.19(18) . . ?
C1 C2 C21 106.13(17) . . ?
N1 C3 C2 113.82(16) . . ?
N1 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 127.47(18) . . ?
N1 C4 H4 116.3 . . ?
C5 C4 H4 116.3 . . ?
C11 C5 C6 118.62(19) . . ?
C11 C5 C4 124.68(18) . . ?
C6 C5 C4 116.64(18) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O1 C9 C8 124.46(19) . . ?
O1 C9 C11 113.48(16) . . ?
C8 C9 C11 122.06(18) . . ?
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 C5 123.19(18) . . ?
O2 C11 C9 119.21(16) . . ?
C5 C11 C9 117.59(17) . . ?
N2 C12 C2 113.38(16) . . ?
N2 C12 H12A 108.9 . . ?
C2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 127.57(18) . . ?
N2 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C20 C14 C15 119.73(18) . . ?
C20 C14 C13 124.69(17) . . ?
C15 C14 C13 115.58(18) . . ?
C16 C15 C14 121.53(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.52(19) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.29(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O3 C18 C17 124.89(18) . . ?
O3 C18 C20 113.63(16) . . ?
C17 C18 C20 121.48(19) . . ?
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 123.96(17) . . ?
O4 C20 C18 118.65(17) . . ?
C14 C20 C18 117.38(17) . . ?
N3 C21 C2 113.97(17) . . ?
N3 C21 H21A 108.8 . . ?
C2 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C2 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N3 C22 C23 127.06(18) . . ?
N3 C22 H22 116.5 . . ?
C23 C22 H22 116.5 . . ?
C24 C23 C29 120.17(18) . . ?
C24 C23 C22 115.28(17) . . ?
C29 C23 C22 124.37(17) . . ?
C25 C24 C23 120.98(19) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.88(18) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.17(19) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O5 C27 C26 124.92(17) . . ?
O5 C27 C29 113.40(16) . . ?
C26 C27 C29 121.67(17) . . ?
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 124.05(17) . . ?
O6 C29 C27 118.83(16) . . ?
C23 C29 C27 117.11(16) . . ?
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 . . ?
C32 C31 C50 113.7(2) . . ?
C32 C31 C41 111.9(2) . . ?
C50 C31 C41 111.6(2) . . ?
C32 C31 C30 106.6(2) . . ?
C50 C31 C30 106.29(19) . . ?
C41 C31 C30 106.2(2) . . ?
N4 C32 C31 115.9(2) . . ?
N4 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
N4 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
N4 C33 C34 128.00(19) . . ?
N4 C33 H33 116.0 . . ?
C34 C33 H33 116.0 . . ?
C40 C34 C35 119.77(19) . . ?
C40 C34 C33 124.19(19) . . ?
C35 C34 C33 116.03(18) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O7 C38 C37 124.93(19) . . ?
O7 C38 C40 113.17(16) . . ?
C37 C38 C40 121.89(19) . . ?
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 C34 123.71(18) . . ?
O8 C40 C38 119.17(17) . . ?
C34 C40 C38 117.12(18) . . ?
N5 C41 C31 115.6(2) . . ?
N5 C41 H41A 108.4 . . ?
C31 C41 H41A 108.4 . . ?
N5 C41 H41B 108.4 . . ?
C31 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
N5 C42 C43 127.45(19) . . ?
N5 C42 H42 116.3 . . ?
C43 C42 H42 116.3 . . ?
C44 C43 C49 119.62(19) . . ?
C44 C43 C42 115.92(19) . . ?
C49 C43 C42 124.44(18) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O9 C47 C46 124.42(19) . . ?
O9 C47 C49 113.95(16) . . ?
C46 C47 C49 121.62(19) . . ?
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 C43 123.42(17) . . ?
O10 C49 C47 119.26(17) . . ?
C43 C49 C47 117.32(17) . . ?
N6 C50 C31 115.5(2) . . ?
N6 C50 H50A 108.4 . . ?
C31 C50 H50A 108.4 . . ?
N6 C50 H50B 108.4 . . ?
C31 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
N6 C51 C52 127.76(18) . . ?
N6 C51 H51 116.1 . . ?
C52 C51 H51 116.1 . . ?
C53 C52 C58 119.74(18) . . ?
C53 C52 C51 115.43(17) . . ?
C58 C52 C51 124.79(17) . . ?
C54 C53 C52 121.61(18) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.38(18) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.18(19) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
O11 C56 C55 124.32(17) . . ?
O11 C56 C58 113.77(16) . . ?
C55 C56 C58 121.87(17) . . ?
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 123.60(17) . . ?
O12 C58 C56 119.24(16) . . ?
C52 C58 C56 117.13(17) . . ?
Cl1 C59 Cl2 111.69(16) . . ?
Cl1 C59 H59A 109.3 . . ?
Cl2 C59 H59A 109.3 . . ?
Cl1 C59 H59B 109.3 . . ?
Cl2 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
Cl4 C60 Cl3 111.74(17) . . ?
Cl4 C60 H60A 109.3 . . ?
Cl3 C60 H60A 109.3 . . ?
Cl4 C60 H60B 109.3 . . ?
Cl3 C60 H60B 109.3 . . ?
H60A C60 H60B 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 O4 2.3843(13) . ?
Tb1 O4 2.3843(13) 3_655 ?
Tb1 O2 2.3860(12) . ?
Tb1 O2 2.3860(12) 3_655 ?
Tb1 O6 2.4030(12) 3_655 ?
Tb1 O6 2.4031(12) . ?
Tb1 O3 2.9162(14) 3_655 ?
Tb1 O3 2.9163(14) . ?
Tb1 O1 2.9176(13) . ?
Tb1 O1 2.9177(13) 3_655 ?
Tb1 Mn1 3.3148(3) 3_655 ?
Tb1 Mn1 3.3149(3) . ?
Tb2 O10 2.3971(13) 3_765 ?
Tb2 O10 2.3971(13) . ?
Tb2 O8 2.3976(12) 3_765 ?
Tb2 O8 2.3976(12) . ?
Tb2 O12 2.4002(12) 3_765 ?
Tb2 O12 2.4003(12) . ?
Tb2 O7 2.8916(14) . ?
Tb2 O7 2.8916(14) 3_765 ?
Tb2 O11 2.9004(14) . ?
Tb2 O11 2.9004(14) 3_765 ?
Tb2 O9 2.9092(13) . ?
Tb2 O9 2.9093(13) 3_765 ?
Mn1 O4 2.1456(13) . ?
Mn1 O6 2.1483(13) . ?
Mn1 O2 2.1504(13) . ?
Mn1 N3 2.1886(16) . ?
Mn1 N2 2.1882(17) . ?
Mn1 N1 2.1999(17) . ?
Mn2 O10 2.1511(12) . ?
Mn2 O12 2.1580(13) . ?
Mn2 O8 2.1731(13) . ?
Mn2 N5 2.1851(18) . ?
Mn2 N6 2.1946(18) . ?
Mn2 N4 2.2039(18) . ?
Cl1 C59 1.749(3) . ?
Cl2 C59 1.758(3) . ?
Cl3 C60 1.753(4) . ?
Cl4 C60 1.735(4) . ?
O1 C9 1.367(2) . ?
O1 C10 1.424(2) . ?
O2 C11 1.319(2) . ?
O3 C18 1.364(2) . ?
O3 C19 1.424(2) . ?
O4 C20 1.318(2) . ?
O5 C27 1.369(2) . ?
O5 C28 1.427(2) . ?
O6 C29 1.316(2) . ?
O7 C38 1.368(2) . ?
O7 C39 1.423(2) . ?
O8 C40 1.315(2) . ?
O9 C47 1.366(2) . ?
O9 C48 1.429(2) . ?
O10 C49 1.317(2) . ?
O11 C56 1.374(2) . ?
O11 C57 1.431(2) . ?
O12 C58 1.318(2) . ?
O13 N7 1.222(3) . ?
O14 N7 1.229(2) . ?
O15 N7 1.240(2) . ?
N1 C4 1.283(3) . ?
N1 C3 1.475(3) . ?
N2 C13 1.280(3) . ?
N2 C12 1.478(2) . ?
N3 C22 1.282(3) . ?
N3 C21 1.466(2) . ?
N4 C33 1.275(3) . ?
N4 C32 1.480(3) . ?
N5 C42 1.285(3) . ?
N5 C41 1.473(3) . ?
N6 C51 1.279(3) . ?
N6 C50 1.481(3) . ?
C1 C2 1.537(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.532(3) . ?
C2 C12 1.535(3) . ?
C2 C21 1.543(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.451(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.414(3) . ?
C5 C6 1.421(3) . ?
C6 C7 1.360(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.415(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.452(3) . ?
C13 H13 0.9500 . ?
C14 C20 1.409(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.366(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.422(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.450(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(3) . ?
C23 C29 1.414(3) . ?
C24 C25 1.367(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.421(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.539(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.514(4) . ?
C31 C50 1.514(3) . ?
C31 C41 1.520(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.446(3) . ?
C33 H33 0.9500 . ?
C34 C40 1.411(3) . ?
C34 C35 1.415(3) . ?
C35 C36 1.361(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C40 1.420(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.448(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.414(3) . ?
C43 C49 1.415(3) . ?
C44 C45 1.363(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C49 1.421(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.447(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.409(3) . ?
C52 C58 1.414(3) . ?
C53 C54 1.366(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(3) . ?
C55 H55 0.9500 . ?
C56 C58 1.418(3) . ?
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 . ?
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 -138.6(2) . . . . ?
Mn1 N1 C3 C2 29.7(2) . . . . ?
C12 C2 C3 N1 45.3(2) . . . . ?
C1 C2 C3 N1 162.64(18) . . . . ?
C21 C2 C3 N1 -81.2(2) . . . . ?
C3 N1 C4 C5 -176.7(2) . . . . ?
Mn1 N1 C4 C5 16.5(3) . . . . ?
N1 C4 C5 C11 -0.4(4) . . . . ?
N1 C4 C5 C6 176.9(2) . . . . ?
C11 C5 C6 C7 1.8(4) . . . . ?
C4 C5 C6 C7 -175.6(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C10 O1 C9 C8 -6.2(3) . . . . ?
Tb1 O1 C9 C8 177.12(17) . . . . ?
C10 O1 C9 C11 173.97(18) . . . . ?
Tb1 O1 C9 C11 -2.7(2) . . . . ?
C7 C8 C9 O1 179.4(2) . . . . ?
C7 C8 C9 C11 -0.8(3) . . . . ?
Mn1 O2 C11 C5 -5.1(3) . . . . ?
Tb1 O2 C11 C5 178.26(14) . . . . ?
Mn1 O2 C11 C9 175.31(13) . . . . ?
Tb1 O2 C11 C9 -1.3(3) . . . . ?
C6 C5 C11 O2 176.7(2) . . . . ?
C4 C5 C11 O2 -6.1(3) . . . . ?
C6 C5 C11 C9 -3.7(3) . . . . ?
C4 C5 C11 C9 173.5(2) . . . . ?
O1 C9 C11 O2 2.7(3) . . . . ?
C8 C9 C11 O2 -177.10(19) . . . . ?
O1 C9 C11 C5 -176.86(17) . . . . ?
C8 C9 C11 C5 3.3(3) . . . . ?
C13 N2 C12 C2 -151.19(19) . . . . ?
Mn1 N2 C12 C2 27.3(2) . . . . ?
C3 C2 C12 N2 -80.8(2) . . . . ?
C1 C2 C12 N2 161.72(19) . . . . ?
C21 C2 C12 N2 45.5(3) . . . . ?
C12 N2 C13 C14 -178.90(19) . . . . ?
Mn1 N2 C13 C14 2.8(3) . . . . ?
N2 C13 C14 C20 2.5(3) . . . . ?
N2 C13 C14 C15 -178.22(19) . . . . ?
C20 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C15 C16 -179.20(18) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C19 O3 C18 C17 -3.8(3) . . . . ?
Tb1 O3 C18 C17 -175.15(15) . . . . ?
C19 O3 C18 C20 176.16(17) . . . . ?
Tb1 O3 C18 C20 4.8(2) . . . . ?
C16 C17 C18 O3 178.02(18) . . . . ?
C16 C17 C18 C20 -1.9(3) . . . . ?
Mn1 O4 C20 C14 -3.8(3) . . . . ?
Tb1 O4 C20 C14 166.92(13) . . . . ?
Mn1 O4 C20 C18 177.13(12) . . . . ?
Tb1 O4 C20 C18 -12.2(3) . . . . ?
C15 C14 C20 O4 178.70(17) . . . . ?
C13 C14 C20 O4 -2.1(3) . . . . ?
C15 C14 C20 C18 -2.2(3) . . . . ?
C13 C14 C20 C18 177.05(17) . . . . ?
O3 C18 C20 O4 2.3(2) . . . . ?
C17 C18 C20 O4 -177.72(17) . . . . ?
O3 C18 C20 C14 -176.82(16) . . . . ?
C17 C18 C20 C14 3.1(3) . . . . ?
C22 N3 C21 C2 -141.95(19) . . . . ?
Mn1 N3 C21 C2 31.0(2) . . . . ?
C3 C2 C21 N3 43.5(2) . . . . ?
C12 C2 C21 N3 -82.6(2) . . . . ?
C1 C2 C21 N3 160.50(18) . . . . ?
C21 N3 C22 C23 -175.00(19) . . . . ?
Mn1 N3 C22 C23 13.1(3) . . . . ?
N3 C22 C23 C24 174.2(2) . . . . ?
N3 C22 C23 C29 -0.8(3) . . . . ?
C29 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C25 -174.3(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C28 O5 C27 C26 -9.1(3) . . . . ?
C28 O5 C27 C29 170.05(17) . . . . ?
C25 C26 C27 O5 179.67(19) . . . . ?
C25 C26 C27 C29 0.6(3) . . . . ?
Mn1 O6 C29 C23 -0.7(3) . . . . ?
Tb1 O6 C29 C23 173.93(13) . . . . ?
Mn1 O6 C29 C27 179.88(12) . . . . ?
Tb1 O6 C29 C27 -5.5(3) . . . . ?
C24 C23 C29 O6 179.34(18) . . . . ?
C22 C23 C29 O6 -5.9(3) . . . . ?
C24 C23 C29 C27 -1.3(3) . . . . ?
C22 C23 C29 C27 173.49(18) . . . . ?
O5 C27 C29 O6 0.8(2) . . . . ?
C26 C27 C29 O6 179.98(18) . . . . ?
O5 C27 C29 C23 -178.66(16) . . . . ?
C26 C27 C29 C23 0.5(3) . . . . ?
C33 N4 C32 C31 155.7(2) . . . . ?
Mn2 N4 C32 C31 -18.9(3) . . . . ?
C50 C31 C32 N4 -52.2(3) . . . . ?
C41 C31 C32 N4 75.4(3) . . . . ?
C30 C31 C32 N4 -168.9(2) . . . . ?
C32 N4 C33 C34 175.0(2) . . . . ?
Mn2 N4 C33 C34 -11.2(4) . . . . ?
N4 C33 C34 C40 1.2(4) . . . . ?
N4 C33 C34 C35 -177.5(2) . . . . ?
C40 C34 C35 C36 -0.7(3) . . . . ?
C33 C34 C35 C36 178.0(2) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C39 O7 C38 C37 0.9(3) . . . . ?
Tb2 O7 C38 C37 -176.24(16) . . . . ?
C39 O7 C38 C40 -179.28(17) . . . . ?
Tb2 O7 C38 C40 3.6(2) . . . . ?
C36 C37 C38 O7 -179.28(19) . . . . ?
C36 C37 C38 C40 0.9(3) . . . . ?
Mn2 O8 C40 C34 2.9(3) . . . . ?
Tb2 O8 C40 C34 178.39(13) . . . . ?
Mn2 O8 C40 C38 -176.94(12) . . . . ?
Tb2 O8 C40 C38 -1.4(3) . . . . ?
C35 C34 C40 O8 -177.94(18) . . . . ?
C33 C34 C40 O8 3.5(3) . . . . ?
C35 C34 C40 C38 1.9(3) . . . . ?
C33 C34 C40 C38 -176.73(19) . . . . ?
O7 C38 C40 O8 -2.0(3) . . . . ?
C37 C38 C40 O8 177.83(18) . . . . ?
O7 C38 C40 C34 178.17(16) . . . . ?
C37 C38 C40 C34 -2.0(3) . . . . ?
C42 N5 C41 C31 150.7(2) . . . . ?
Mn2 N5 C41 C31 -20.6(3) . . . . ?
C32 C31 C41 N5 -51.1(3) . . . . ?
C50 C31 C41 N5 77.6(3) . . . . ?
C30 C31 C41 N5 -167.0(2) . . . . ?
C41 N5 C42 C43 174.8(2) . . . . ?
Mn2 N5 C42 C43 -15.0(4) . . . . ?
N5 C42 C43 C44 -178.0(2) . . . . ?
N5 C42 C43 C49 0.3(4) . . . . ?
C49 C43 C44 C45 -1.3(4) . . . . ?
C42 C43 C44 C45 177.1(2) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C48 O9 C47 C46 5.6(3) . . . . ?
Tb2 O9 C47 C46 -170.73(17) . . . . ?
C48 O9 C47 C49 -175.50(17) . . . . ?
Tb2 O9 C47 C49 8.1(2) . . . . ?
C45 C46 C47 O9 -179.8(2) . . . . ?
C45 C46 C47 C49 1.4(3) . . . . ?
Mn2 O10 C49 C43 4.8(3) . . . . ?
Tb2 O10 C49 C43 172.82(13) . . . . ?
Mn2 O10 C49 C47 -175.06(13) . . . . ?
Tb2 O10 C49 C47 -7.1(3) . . . . ?
C44 C43 C49 O10 -176.33(19) . . . . ?
C42 C43 C49 O10 5.4(3) . . . . ?
C44 C43 C49 C47 3.6(3) . . . . ?
C42 C43 C49 C47 -174.74(19) . . . . ?
O9 C47 C49 O10 -2.7(3) . . . . ?
C46 C47 C49 O10 176.22(19) . . . . ?
O9 C47 C49 C43 177.44(17) . . . . ?
C46 C47 C49 C43 -3.7(3) . . . . ?
C51 N6 C50 C31 177.0(3) . . . . ?
Mn2 N6 C50 C31 -10.2(4) . . . . ?
C32 C31 C50 N6 70.0(3) . . . . ?
C41 C31 C50 N6 -57.7(4) . . . . ?
C30 C31 C50 N6 -173.1(3) . . . . ?
C50 N6 C51 C52 179.1(3) . . . . ?
Mn2 N6 C51 C52 7.2(4) . . . . ?
N6 C51 C52 C53 -176.2(2) . . . . ?
N6 C51 C52 C58 1.4(4) . . . . ?
C58 C52 C53 C54 1.6(3) . . . . ?
C51 C52 C53 C54 179.43(19) . . . . ?
C52 C53 C54 C55 0.7(3) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C57 O11 C56 C55 -4.2(3) . . . . ?
Tb2 O11 C56 C55 163.42(16) . . . . ?
C57 O11 C56 C58 177.84(16) . . . . ?
Tb2 O11 C56 C58 -14.50(19) . . . . ?
C54 C55 C56 O11 -178.51(18) . . . . ?
C54 C55 C56 C58 -0.8(3) . . . . ?
Mn2 O12 C58 C52 -5.1(3) . . . . ?
Tb2 O12 C58 C52 -161.71(13) . . . . ?
Mn2 O12 C58 C56 173.08(12) . . . . ?
Tb2 O12 C58 C56 16.5(2) . . . . ?
C53 C52 C58 O12 174.86(17) . . . . ?
C51 C52 C58 O12 -2.7(3) . . . . ?
C53 C52 C58 C56 -3.4(3) . . . . ?
C51 C52 C58 C56 179.04(18) . . . . ?
O11 C56 C58 O12 2.6(2) . . . . ?
C55 C56 C58 O12 -175.33(18) . . . . ?
O11 C56 C58 C52 -179.02(16) . . . . ?
C55 C56 C58 C52 3.0(3) . . . . ?
