#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:44:04 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/18/7231882.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_7231882
loop_
_publ_author_name
'Yang, Yan'
'Chen, Lian'
'Jiang, Feilong'
'Wu, Mingyan'
'Pang, Jiandong'
'Wan, Xiuyan'
'Hong, Maochun'
_publ_section_title
;
 A water-stable 3D Eu-MOF based on a metallacyclodimeric secondary
 building unit for sensitive fluorescent detection of acetone molecules
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              321
_journal_paper_doi               10.1039/C8CE01875H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C61 H30 N O20 Tb2'
_chemical_formula_weight         1414.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                71.860(3)
_cell_angle_beta                 79.293(3)
_cell_angle_gamma                82.292(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5886(3)
_cell_length_b                   15.1959(6)
_cell_length_c                   21.2747(8)
_cell_measurement_reflns_used    11102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.2810
_cell_measurement_theta_min      4.2300
_cell_volume                     3185.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.315
_diffrn_reflns_theta_min         4.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44468
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+1.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10419
_reflns_number_total             12394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01875h2.cif
_cod_data_source_block           P-Tb
_cod_depositor_comments
'Adding full bibliography for 7231881--7231884.cif.'
_cod_database_code               7231882
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.280
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Tb1 Tb 0.57332(2) 0.19934(2) 0.92952(2) 0.01770(7) Uani 1 1 d . .
Tb2 Tb 1.15390(2) 0.17917(2) 0.14393(2) 0.01904(7) Uani 1 1 d . .
O1 O 0.7843(3) 0.2103(2) 0.96264(13) 0.0288(6) Uani 1 1 d . .
O2 O 0.7835(3) 0.2093(2) 0.85938(13) 0.0278(6) Uani 1 1 d . .
O3 O 0.4037(3) 0.0934(2) 0.94490(12) 0.0225(6) Uani 1 1 d . .
O4 O 0.5128(2) 0.1419(2) 0.84394(13) 0.0221(6) Uani 1 1 d . .
O5 O 0.6738(3) 0.0453(2) 0.94936(13) 0.0252(6) Uani 1 1 d . .
O6 O 1.2008(3) 0.2310(2) 0.23558(13) 0.0243(6) Uani 1 1 d . .
O7 O 1.2080(3) 0.3329(2) 0.13628(14) 0.0338(7) Uani 1 1 d . .
O8 O 0.9525(3) 0.1821(2) 0.21903(14) 0.0302(7) Uani 1 1 d . .
O9 O 0.9385(3) 0.2429(3) 0.11228(14) 0.0361(7) Uani 1 1 d . .
O10 O 1.1868(3) 0.0458(2) 0.23691(14) 0.0302(6) Uani 1 1 d . .
O11 O 1.1918(3) 0.2482(2) 1.02995(13) 0.0268(6) Uani 1 1 d . .
O12 O 1.3696(2) 0.2794(2) 0.95427(12) 0.0218(6) Uani 1 1 d . .
O13 O 1.0697(4) 0.2652(4) 0.55866(18) 0.0748(16) Uani 1 1 d . .
O14 O 1.4511(3) 0.6700(2) 0.17428(13) 0.0249(6) Uani 1 1 d . .
O15 O 1.3887(3) 0.6350(2) 0.09228(13) 0.0267(6) Uani 1 1 d . .
O16 O -0.0541(3) -0.0115(3) 0.95841(15) 0.0502(11) Uani 1 1 d . .
O17 O -0.0774(3) -0.0556(2) 0.87455(14) 0.0318(7) Uani 1 1 d . .
O18 O 0.6049(3) 0.1774(3) 0.52263(15) 0.0486(10) Uani 1 1 d . .
O19 O 0.3662(3) 0.1389(2) 0.11966(13) 0.0299(7) Uani 1 1 d . .
O20 O 0.5446(3) 0.1585(2) 0.04521(13) 0.0273(6) Uani 1 1 d . .
N81 N 1.2247(5) -0.1092(3) 0.2896(2) 0.0504(11) Uani 1 1 d . .
C51 C 0.4876(4) 0.1370(3) 0.34055(19) 0.0245(8) Uani 1 1 d . .
C50 C 0.5381(4) 0.1581(3) 0.39050(19) 0.0262(9) Uani 1 1 d . .
H50 H 0.6151 0.1890 0.3795 0.031 Uiso 1 1 calc R U
C49 C 0.4750(4) 0.1334(3) 0.45534(19) 0.0250(8) Uani 1 1 d . .
C47 C 0.5098(4) 0.1455(3) 0.51781(19) 0.0309(10) Uani 1 1 d . .
C45 C 0.4045(4) 0.1057(3) 0.57258(19) 0.0253(8) Uani 1 1 d . .
C46 C 0.3865(4) 0.0998(3) 0.63968(19) 0.0260(9) Uani 1 1 d . .
H46 H 0.4460 0.1246 0.6567 0.031 Uiso 1 1 calc R U
C41 C 0.2803(4) 0.0569(3) 0.68286(19) 0.0233(8) Uani 1 1 d . .
C42 C 0.1954(4) 0.0216(3) 0.65517(19) 0.0308(10) Uani 1 1 d . .
H42 H 0.1230 -0.0076 0.6837 0.037 Uiso 1 1 calc R U
C43 C 0.2132(4) 0.0278(4) 0.5873(2) 0.0343(11) Uani 1 1 d . .
H43 H 0.1546 0.0026 0.5700 0.041 Uiso 1 1 calc R U
C44 C 0.3175(4) 0.0711(3) 0.54582(18) 0.0262(9) Uani 1 1 d . .
C48 C 0.3607(4) 0.0892(3) 0.4732(2) 0.0282(9) Uani 1 1 d . .
C53 C 0.3095(4) 0.0679(4) 0.4251(2) 0.0375(11) Uani 1 1 d . .
H53 H 0.2322 0.0374 0.4365 0.045 Uiso 1 1 calc R U
C52 C 0.3732(4) 0.0919(4) 0.3598(2) 0.0325(10) Uani 1 1 d . .
H52 H 0.3379 0.0772 0.3268 0.039 Uiso 1 1 calc R U
C54 C 0.5538(4) 0.1579(3) 0.27031(19) 0.0241(8) Uani 1 1 d . .
C55 C 0.4917(4) 0.1504(3) 0.21970(18) 0.0232(8) Uani 1 1 d . .
H55 H 0.4049 0.1345 0.2305 0.028 Uiso 1 1 calc R U
C56 C 0.5540(4) 0.1654(3) 0.15386(19) 0.0226(8) Uani 1 1 d . .
C57 C 0.6817(4) 0.1872(3) 0.13728(18) 0.0236(8) Uani 1 1 d . .
H57 H 0.7251 0.1971 0.0926 0.028 Uiso 1 1 calc R U
C58 C 0.7452(4) 0.1944(3) 0.18702(19) 0.0238(8) Uani 1 1 d . .
C59 C 0.6822(4) 0.1806(3) 0.25237(18) 0.0231(8) Uani 1 1 d . .
H59 H 0.7270 0.1865 0.2854 0.028 Uiso 1 1 calc R U
C60 C 0.8859(4) 0.2090(3) 0.17166(19) 0.0260(9) Uani 1 1 d . .
C61 C 0.4833(4) 0.1539(3) 0.10172(18) 0.0235(8) Uani 1 1 d . .
C38 C 0.2563(4) 0.0492(3) 0.75555(18) 0.0208(8) Uani 1 1 d . .
C39 C 0.3478(4) 0.0716(3) 0.78652(18) 0.0212(8) Uani 1 1 d . .
H39 H 0.4277 0.0915 0.7607 0.025 Uiso 1 1 calc R U
C34 C 0.3247(4) 0.0655(3) 0.85442(18) 0.0200(7) Uani 1 1 d . .
C35 C 0.2091(4) 0.0345(3) 0.89350(17) 0.0208(8) Uani 1 1 d . .
H35 H 0.1935 0.0291 0.9399 0.025 Uiso 1 1 calc R U
C36 C 0.1165(4) 0.0115(3) 0.86360(17) 0.0191(7) Uani 1 1 d . .
C37 C 0.1407(4) 0.0200(3) 0.79541(18) 0.0213(8) Uani 1 1 d . .
H37 H 0.0762 0.0054 0.7755 0.026 Uiso 1 1 calc R U
C40 C -0.0110(4) -0.0212(3) 0.90113(18) 0.0222(8) Uani 1 1 d . .
C33 C 0.4204(3) 0.1006(3) 0.88299(18) 0.0193(7) Uani 1 1 d . .
C13 C 1.2202(4) 0.3062(3) 0.6161(2) 0.0300(9) Uani 1 1 d . .
C18 C 1.4664(5) 0.4141(4) 0.4054(2) 0.0377(11) Uani 1 1 d . .
H18 H 1.5362 0.4410 0.3732 0.045 Uiso 1 1 calc R U
C19 C 1.3637(5) 0.3906(3) 0.38363(19) 0.0299(9) Uani 1 1 d . .
C17 C 1.4708(5) 0.3997(4) 0.4733(2) 0.0380(11) Uani 1 1 d . .
H17 H 1.5429 0.4157 0.4869 0.046 Uiso 1 1 calc R U
C20 C 1.2639(5) 0.3473(3) 0.4319(2) 0.0326(10) Uani 1 1 d . .
H20 H 1.1947 0.3269 0.4187 0.039 Uiso 1 1 calc R U
C16 C 1.3687(4) 0.3619(3) 0.51978(19) 0.0302(9) Uani 1 1 d . .
C21 C 1.2673(4) 0.3348(3) 0.4985(2) 0.0318(10) Uani 1 1 d . .
C12 C 1.3398(4) 0.3431(3) 0.59363(19) 0.0285(9) Uani 1 1 d . .
C15 C 1.1698(5) 0.2954(4) 0.5579(2) 0.0362(11) Uani 1 1 d . .
C9 C 1.2290(4) 0.2994(3) 0.72983(18) 0.0236(8) Uani 1 1 d . .
C10 C 1.3515(4) 0.3325(4) 0.7073(2) 0.0354(11) Uani 1 1 d . .
H10 H 1.3980 0.3407 0.7389 0.043 Uiso 1 1 calc R U
C11 C 1.4080(5) 0.3538(4) 0.6404(2) 0.0380(12) Uani 1 1 d . .
H11 H 1.4918 0.3753 0.6268 0.046 Uiso 1 1 calc R U
C14 C 1.1653(4) 0.2840(3) 0.68200(19) 0.0287(9) Uani 1 1 d . .
H14 H 1.0842 0.2582 0.6956 0.034 Uiso 1 1 calc R U
C6 C 1.1678(4) 0.2793(3) 0.80118(19) 0.0234(8) Uani 1 1 d . .
C5 C 1.2349(4) 0.2816(3) 0.85152(18) 0.0207(8) Uani 1 1 d . .
H5 H 1.3216 0.2978 0.8399 0.025 Uiso 1 1 calc R U
C4 C 1.1770(3) 0.2608(3) 0.91806(18) 0.0202(7) Uani 1 1 d . .
C3 C 1.0495(4) 0.2377(3) 0.93656(18) 0.0232(8) Uani 1 1 d . .
H3 H 1.0105 0.2223 0.9822 0.028 Uiso 1 1 calc R U
C2 C 0.9804(4) 0.2377(3) 0.88659(19) 0.0229(8) Uani 1 1 d . .
C7 C 1.0398(4) 0.2567(3) 0.82066(18) 0.0248(8) Uani 1 1 d . .
H7 H 0.9921 0.2543 0.7876 0.030 Uiso 1 1 calc R U
C1 C 0.8415(4) 0.2168(3) 0.90428(19) 0.0252(8) Uani 1 1 d . .
C8 C 1.2516(4) 0.2619(3) 0.97177(18) 0.0198(7) Uani 1 1 d . .
C22 C 1.3540(4) 0.4127(3) 0.3111(2) 0.0288(9) Uani 1 1 d . .
C27 C 1.3017(4) 0.3514(3) 0.2880(2) 0.0286(9) Uani 1 1 d . .
H27 H 1.2769 0.2934 0.3181 0.034 Uiso 1 1 calc R U
C26 C 1.2856(4) 0.3746(3) 0.22108(19) 0.0252(8) Uani 1 1 d . .
C25 C 1.3209(4) 0.4599(3) 0.17666(19) 0.0268(9) Uani 1 1 d . .
H25 H 1.3087 0.4758 0.1312 0.032 Uiso 1 1 calc R U
C24 C 1.3743(4) 0.5220(3) 0.19909(19) 0.0274(9) Uani 1 1 d . .
C23 C 1.3909(4) 0.4974(3) 0.26621(19) 0.0284(9) Uani 1 1 d . .
H23 H 1.4279 0.5390 0.2816 0.034 Uiso 1 1 calc R U
C28 C 1.4080(4) 0.6144(3) 0.15267(18) 0.0239(8) Uani 1 1 d . .
C29 C 1.2276(4) 0.3084(3) 0.19694(19) 0.0239(8) Uani 1 1 d . .
C30 C 1.2323(6) -0.0371(4) 0.2346(3) 0.0514(14) Uani 1 1 d . .
C31 C 1.1673(7) -0.1006(6) 0.3572(3) 0.0669(18) Uani 1 1 d . .
H31A H 1.1319 -0.0364 0.3531 0.100 Uiso 1 1 calc R U
H31B H 1.2341 -0.1172 0.3861 0.100 Uiso 1 1 calc R U
H31C H 1.0982 -0.1425 0.3767 0.100 Uiso 1 1 calc R U
C32 C 1.2745(7) -0.2040(5) 0.2878(3) 0.0642(17) Uani 1 1 d . .
H32A H 1.3059 -0.2036 0.2414 0.096 Uiso 1 1 calc R U
H32B H 1.2052 -0.2459 0.3068 0.096 Uiso 1 1 calc R U
H32C H 1.3454 -0.2256 0.3141 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O20 Tb1 O5 82.05(10) 1_556 .
O20 Tb1 O12 78.06(9) 1_556 1_455
O5 Tb1 O12 140.16(9) . 1_455
O20 Tb1 O2 123.76(9) 1_556 .
O5 Tb1 O2 72.98(10) . .
O12 Tb1 O2 146.00(10) 1_455 .
O20 Tb1 O4 136.93(10) 1_556 .
O5 Tb1 O4 75.48(9) . .
O12 Tb1 O4 96.41(9) 1_455 .
O2 Tb1 O4 83.96(9) . .
O20 Tb1 O3 85.71(9) 1_556 .
O5 Tb1 O3 72.24(9) . .
O12 Tb1 O3 72.15(9) 1_455 .
O2 Tb1 O3 129.62(9) . .
O4 Tb1 O3 52.69(8) . .
O20 Tb1 O15 97.33(10) 1_556 2_766
O5 Tb1 O15 144.40(9) . 2_766
O12 Tb1 O15 72.82(10) 1_455 2_766
O2 Tb1 O15 78.26(10) . 2_766
O4 Tb1 O15 122.10(9) . 2_766
O3 Tb1 O15 143.35(10) . 2_766
O20 Tb1 O14 144.34(10) 1_556 2_766
O5 Tb1 O14 133.30(9) . 2_766
O12 Tb1 O14 74.97(9) 1_455 2_766
O2 Tb1 O14 73.36(10) . 2_766
O4 Tb1 O14 69.64(9) . 2_766
O3 Tb1 O14 107.36(8) . 2_766
O15 Tb1 O14 52.51(8) 2_766 2_766
O20 Tb1 O1 72.62(9) 1_556 .
O5 Tb1 O1 76.13(10) . .
O12 Tb1 O1 128.27(9) 1_455 .
O2 Tb1 O1 52.99(9) . .
O4 Tb1 O1 133.73(9) . .
O3 Tb1 O1 143.72(10) . .
O15 Tb1 O1 69.89(10) 2_766 .
O14 Tb1 O1 107.14(9) 2_766 .
O20 Tb1 C1 98.47(10) 1_556 .
O5 Tb1 C1 73.89(11) . .
O12 Tb1 C1 142.88(11) 1_455 .
O2 Tb1 C1 26.61(10) . .
O4 Tb1 C1 109.59(10) . .
O3 Tb1 C1 144.92(11) . .
O15 Tb1 C1 71.00(12) 2_766 .
O14 Tb1 C1 89.42(10) 2_766 .
O1 Tb1 C1 26.43(10) . .
O20 Tb1 C33 112.02(11) 1_556 .
O5 Tb1 C33 73.94(10) . .
O12 Tb1 C33 82.07(10) 1_455 .
O2 Tb1 C33 108.12(10) . .
O4 Tb1 C33 26.28(10) . .
O3 Tb1 C33 26.55(10) . .
O15 Tb1 C33 136.25(10) 2_766 .
O14 Tb1 C33 86.95(10) 2_766 .
O1 Tb1 C33 148.57(11) . .
C1 Tb1 C33 131.36(11) . .
O20 Tb1 C28 122.81(11) 1_556 2_766
O5 Tb1 C28 144.40(10) . 2_766
O12 Tb1 C28 74.28(10) 1_455 2_766
O2 Tb1 C28 71.85(11) . 2_766
O4 Tb1 C28 95.47(10) . 2_766
O3 Tb1 C28 129.20(10) . 2_766
O15 Tb1 C28 26.64(10) 2_766 2_766
O14 Tb1 C28 26.05(10) 2_766 2_766
O1 Tb1 C28 87.06(11) . 2_766
C1 Tb1 C28 77.19(12) . 2_766
C33 Tb1 C28 112.35(11) . 2_766
O19 Tb2 O11 78.50(10) 1_655 1_554
O19 Tb2 O17 97.47(11) 1_655 2_656
O11 Tb2 O17 89.25(10) 1_554 2_656
O19 Tb2 O10 78.19(11) 1_655 .
O11 Tb2 O10 148.14(11) 1_554 .
O17 Tb2 O10 72.62(10) 2_656 .
O19 Tb2 O8 153.77(10) 1_655 .
O11 Tb2 O8 127.73(10) 1_554 .
O17 Tb2 O8 84.64(10) 2_656 .
O10 Tb2 O8 77.54(11) . .
O19 Tb2 O7 88.62(12) 1_655 .
O11 Tb2 O7 77.68(10) 1_554 .
O17 Tb2 O7 164.23(11) 2_656 .
O10 Tb2 O7 123.00(9) . .
O8 Tb2 O7 96.32(11) . .
O19 Tb2 O6 89.04(10) 1_655 .
O11 Tb2 O6 129.64(9) 1_554 .
O17 Tb2 O6 140.99(10) 2_656 .
O10 Tb2 O6 71.20(10) . .
O8 Tb2 O6 73.83(9) . .
O7 Tb2 O6 53.17(9) . .
O19 Tb2 O9 152.80(9) 1_655 .
O11 Tb2 O9 74.88(10) 1_554 .
O17 Tb2 O9 76.83(12) 2_656 .
O10 Tb2 O9 123.59(10) . .
O8 Tb2 O9 53.15(9) . .
O7 Tb2 O9 91.11(12) . .
O6 Tb2 O9 112.32(10) . .
O19 Tb2 C60 173.09(12) 1_655 .
O11 Tb2 C60 101.60(11) 1_554 .
O17 Tb2 C60 75.63(12) 2_656 .
O10 Tb2 C60 98.99(12) . .
O8 Tb2 C60 26.96(10) . .
O7 Tb2 C60 98.17(12) . .
O6 Tb2 C60 96.06(10) . .
O9 Tb2 C60 26.76(10) . .
O19 Tb2 C29 86.71(11) 1_655 .
O11 Tb2 C29 103.69(11) 1_554 .
O17 Tb2 C29 166.97(11) 2_656 .
O10 Tb2 C29 96.34(11) . .
O8 Tb2 C29 86.22(11) . .
O7 Tb2 C29 27.04(11) . .
O6 Tb2 C29 26.28(10) . .
O9 Tb2 C29 104.86(12) . .
C60 Tb2 C29 99.93(12) . .
C1 O1 Tb1 91.1(2) . .
C1 O2 Tb1 94.1(2) . .
C33 O3 Tb1 92.4(2) . .
C33 O4 Tb1 93.6(2) . .
C29 O6 Tb2 92.1(2) . .
C29 O7 Tb2 93.0(2) . .
C60 O8 Tb2 93.2(2) . .
C60 O9 Tb2 90.5(2) . .
C30 O10 Tb2 126.8(3) . .
C8 O11 Tb2 156.3(3) . 1_556
C8 O12 Tb1 138.2(3) . 1_655
C28 O14 Tb1 92.4(2) . 2_766
C28 O15 Tb1 92.2(2) . 2_766
C40 O17 Tb2 153.2(3) . 2_656
C61 O19 Tb2 154.9(3) . 1_455
C61 O20 Tb1 155.1(3) . 1_554
C30 N81 C32 121.8(5) . .
C30 N81 C31 123.0(6) . .
C32 N81 C31 115.1(5) . .
C52 C51 C50 117.6(4) . .
C52 C51 C54 120.2(3) . .
C50 C51 C54 122.2(4) . .
C49 C50 C51 119.4(4) . .
C50 C49 C48 121.9(4) . .
C50 C49 C47 129.9(4) . .
C48 C49 C47 108.1(3) . .
O18 C47 C45 127.5(4) . .
O18 C47 C49 127.3(4) . .
C45 C47 C49 105.2(3) . .
C46 C45 C44 121.4(4) . .
C46 C45 C47 129.9(4) . .
C44 C45 C47 108.7(3) . .
C45 C46 C41 120.0(4) . .
C42 C41 C46 117.7(3) . .
C42 C41 C38 120.3(3) . .
C46 C41 C38 122.0(3) . .
C43 C42 C41 122.5(4) . .
C44 C43 C42 118.7(4) . .
C43 C44 C45 119.8(3) . .
C43 C44 C48 131.4(4) . .
C45 C44 C48 108.8(4) . .
C53 C48 C49 119.7(4) . .
C53 C48 C44 131.2(4) . .
C49 C48 C44 109.1(3) . .
C48 C53 C52 118.6(4) . .
C53 C52 C51 122.7(4) . .
C59 C54 C55 117.3(3) . .
C59 C54 C51 121.9(3) . .
C55 C54 C51 120.7(3) . .
C56 C55 C54 121.8(4) . .
C57 C56 C55 119.9(3) . .
C57 C56 C61 120.6(3) . .
C55 C56 C61 119.5(3) . .
C56 C57 C58 119.1(3) . .
C59 C58 C57 120.8(3) . .
C59 C58 C60 119.2(3) . .
C57 C58 C60 119.8(3) . .
C58 C59 C54 121.1(3) . .
O9 C60 O8 120.6(4) . .
O9 C60 C58 120.4(3) . .
O8 C60 C58 118.9(3) . .
O9 C60 Tb2 62.7(2) . .
O8 C60 Tb2 59.9(2) . .
C58 C60 Tb2 162.4(3) . .
O20 C61 O19 124.9(3) . .
O20 C61 C56 118.3(3) . .
O19 C61 C56 116.8(3) . .
C37 C38 C39 117.2(3) . .
C37 C38 C41 121.1(3) . .
C39 C38 C41 121.7(3) . .
C34 C39 C38 121.7(3) . .
C35 C34 C39 120.0(3) . .
C35 C34 C33 120.7(3) . .
C39 C34 C33 119.0(3) . .
C34 C35 C36 119.2(3) . .
C37 C36 C35 119.7(3) . .
C37 C36 C40 117.1(3) . .
C35 C36 C40 123.2(3) . .
C38 C37 C36 122.1(3) . .
O17 C40 O16 119.2(4) . .
O17 C40 C36 119.0(3) . .
O16 C40 C36 121.7(3) . .
O4 C33 O3 120.6(3) . .
O4 C33 C34 118.9(3) . .
O3 C33 C34 120.4(3) . .
O4 C33 Tb1 60.12(18) . .
O3 C33 Tb1 61.01(18) . .
C34 C33 Tb1 169.2(3) . .
C14 C13 C12 122.3(4) . .
C14 C13 C15 128.7(4) . .
C12 C13 C15 109.1(4) . .
C19 C18 C17 122.3(4) . .
C18 C19 C20 118.3(4) . .
C18 C19 C22 122.3(4) . .
C20 C19 C22 119.4(4) . .
C16 C17 C18 118.7(4) . .
C21 C20 C19 119.2(4) . .
C17 C16 C21 119.3(4) . .
C17 C16 C12 132.2(4) . .
C21 C16 C12 108.5(4) . .
C20 C21 C16 122.0(4) . .
C20 C21 C15 128.8(4) . .
C16 C21 C15 109.2(3) . .
C11 C12 C13 118.7(4) . .
C11 C12 C16 132.9(4) . .
C13 C12 C16 108.4(3) . .
O13 C15 C21 127.7(4) . .
O13 C15 C13 127.4(4) . .
C21 C15 C13 104.8(3) . .
C10 C9 C14 117.1(3) . .
C10 C9 C6 122.3(3) . .
C14 C9 C6 120.6(3) . .
C11 C10 C9 122.6(4) . .
C10 C11 C12 119.0(4) . .
C13 C14 C9 120.1(4) . .
C7 C6 C5 117.2(3) . .
C7 C6 C9 120.8(3) . .
C5 C6 C9 122.0(3) . .
C4 C5 C6 121.2(3) . .
C5 C4 C3 120.7(3) . .
C5 C4 C8 120.5(3) . .
C3 C4 C8 118.8(3) . .
C4 C3 C2 118.6(3) . .
C7 C2 C3 120.1(3) . .
C7 C2 C1 119.7(3) . .
C3 C2 C1 120.1(3) . .
C2 C7 C6 122.1(3) . .
O1 C1 O2 121.6(3) . .
O1 C1 C2 119.2(3) . .
O2 C1 C2 119.2(3) . .
O1 C1 Tb1 62.5(2) . .
O2 C1 Tb1 59.25(19) . .
C2 C1 Tb1 173.3(3) . .
O11 C8 O12 124.8(3) . .
O11 C8 C4 117.3(3) . .
O12 C8 C4 117.9(3) . .
C27 C22 C23 119.1(4) . .
C27 C22 C19 120.4(4) . .
C23 C22 C19 120.4(4) . .
C22 C27 C26 120.4(4) . .
C27 C26 C25 120.3(4) . .
C27 C26 C29 119.9(4) . .
C25 C26 C29 119.9(3) . .
C26 C25 C24 120.0(3) . .
C23 C24 C25 119.1(4) . .
C23 C24 C28 120.5(4) . .
C25 C24 C28 120.4(3) . .
C22 C23 C24 121.2(4) . .
O14 C28 O15 122.1(4) . .
O14 C28 C24 119.3(3) . .
O15 C28 C24 118.6(3) . .
O14 C28 Tb1 61.6(2) . 2_766
O15 C28 Tb1 61.2(2) . 2_766
C24 C28 Tb1 170.1(3) . 2_766
O6 C29 O7 121.1(4) . .
O6 C29 C26 120.1(3) . .
O7 C29 C26 118.9(4) . .
O6 C29 Tb2 61.6(2) . .
O7 C29 Tb2 59.9(2) . .
C26 C29 Tb2 172.1(3) . .
O10 C30 N81 121.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O20 2.314(3) 1_556
Tb1 O5 2.381(3) .
Tb1 O12 2.384(3) 1_455
Tb1 O2 2.433(3) .
Tb1 O4 2.462(2) .
Tb1 O3 2.481(3) .
Tb1 O15 2.487(3) 2_766
Tb1 O14 2.496(3) 2_766
Tb1 O1 2.504(3) .
Tb1 C1 2.823(4) .
Tb1 C33 2.834(4) .
Tb1 C28 2.836(4) 2_766
Tb2 O19 2.257(3) 1_655
Tb2 O11 2.304(3) 1_554
Tb2 O17 2.307(3) 2_656
Tb2 O10 2.390(3) .
Tb2 O8 2.420(3) .
Tb2 O7 2.428(3) .
Tb2 O6 2.467(3) .
Tb2 O9 2.483(3) .
Tb2 C60 2.794(4) .
Tb2 C29 2.802(4) .
O1 C1 1.257(5) .
O2 C1 1.268(5) .
O3 C33 1.268(4) .
O4 C33 1.257(5) .
O6 C29 1.241(5) .
O7 C29 1.275(5) .
O8 C60 1.269(5) .
O9 C60 1.258(5) .
O10 C30 1.300(7) .
O11 C8 1.249(4) .
O11 Tb2 2.304(3) 1_556
O12 C8 1.274(5) .
O12 Tb1 2.384(3) 1_655
O13 C15 1.206(6) .
O14 C28 1.247(5) .
O14 Tb1 2.496(3) 2_766
O15 C28 1.273(5) .
O15 Tb1 2.487(3) 2_766
O16 C40 1.266(5) .
O17 C40 1.232(4) .
O17 Tb2 2.307(3) 2_656
O18 C47 1.208(5) .
O19 C61 1.257(5) .
O19 Tb2 2.257(3) 1_455
O20 C61 1.242(5) .
O20 Tb1 2.314(3) 1_554
N81 C30 1.328(7) .
N81 C32 1.476(8) .
N81 C31 1.492(7) .
C51 C52 1.403(6) .
C51 C50 1.409(5) .
C51 C54 1.483(5) .
C50 C49 1.376(5) .
C49 C48 1.396(6) .
C49 C47 1.513(5) .
C47 C45 1.492(5) .
C45 C46 1.380(5) .
C45 C44 1.401(5) .
C46 C41 1.405(5) .
C41 C42 1.402(5) .
C41 C38 1.490(5) .
C42 C43 1.396(5) .
C43 C44 1.380(6) .
C44 C48 1.476(5) .
C48 C53 1.380(6) .
C53 C52 1.385(6) .
C54 C59 1.401(5) .
C54 C55 1.402(5) .
C55 C56 1.395(5) .
C56 C57 1.391(5) .
C56 C61 1.511(5) .
C57 C58 1.393(5) .
C58 C59 1.390(5) .
C58 C60 1.496(5) .
C38 C37 1.393(5) .
C38 C39 1.398(5) .
C39 C34 1.395(5) .
C34 C35 1.394(5) .
C34 C33 1.502(5) .
C35 C36 1.396(5) .
C36 C37 1.393(5) .
C36 C40 1.497(5) .
C13 C14 1.369(6) .
C13 C12 1.395(6) .
C13 C15 1.496(5) .
C18 C19 1.386(6) .
C18 C17 1.400(6) .
C19 C20 1.402(6) .
C19 C22 1.493(5) .
C17 C16 1.376(6) .
C20 C21 1.377(6) .
C16 C21 1.394(6) .
C16 C12 1.486(5) .
C21 C15 1.494(6) .
C12 C11 1.391(5) .
C9 C10 1.400(6) .
C9 C14 1.411(5) .
C9 C6 1.489(5) .
C10 C11 1.392(6) .
C6 C7 1.397(5) .
C6 C5 1.403(5) .
C5 C4 1.390(5) .
C4 C3 1.394(5) .
C4 C8 1.511(5) .
C3 C2 1.399(5) .
C2 C7 1.384(5) .
C2 C1 1.499(5) .
C22 C27 1.394(6) .
C22 C23 1.397(6) .
C27 C26 1.394(5) .
C26 C25 1.396(6) .
C26 C29 1.503(5) .
C25 C24 1.400(5) .
C24 C23 1.397(5) .
C24 C28 1.489(6) .
C28 Tb1 2.836(4) 2_766
