#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:04:11 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518323.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_4518323
loop_
_publ_author_name
'Chai, Hong-mei'
'Zhang, Gang-qiang'
'Jiao, Chun-xia'
'Ren, Yi-xia'
'Gao, Lou-jun'
_publ_section_title
;
 A Multifunctional Tb-MOF Detector for H2O2, Fe3+, Cr2O72--, and TPA
 Explosive Featuring Coexistence of Binuclear and Tetranuclear Clusters
;
_journal_issue                   51
_journal_name_full               'ACS Omega'
_journal_page_first              33039
_journal_page_last               33046
_journal_paper_doi               10.1021/acsomega.0c04526
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C414 H204 O232 Tb30'
_chemical_formula_weight         13657.36
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   38.8146(15)
_cell_length_b                   38.8146(15)
_cell_length_c                   11.1146(4)
_cell_measurement_temperature    273(2)
_cell_volume                     14501.6(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            77196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    3.685
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             6494
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.264
_refine_diff_density_max         2.437
_refine_diff_density_min         -3.514
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.255(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         14630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14283
_reflns_number_total             14630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c04526_si_001.cif
_cod_data_source_block           t
_cod_depositor_comments          'Adding full bibliography for 4518323.cif.'
_cod_original_cell_volume        14501.6(12)
_cod_database_code               4518323
_shelx_shelxl_version_number     2014/7
_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   0.269
_shelx_estimated_absorpt_t_max   0.443
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.60617(2) 0.27899(2) 1.08744(4) 0.01729(11) Uani 1 1 d . . . . .
Tb2 Tb 0.6667 0.3333 0.82290(10) 0.0502(3) Uani 1 3 d S T P . .
Tb3 Tb 0.30075(2) 0.12389(2) 0.25241(3) 0.01057(10) Uani 1 1 d . . . . .
Tb4 Tb 0.37697(2) 0.21496(2) 0.46566(3) 0.01001(10) Uani 1 1 d . . . . .
O1 O 0.5807(3) 0.2197(3) 0.9500(9) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.5976(6) 0.2747(6) 0.8445(18) 0.041(4) Uiso 0.5 1 d . . P . .
C1 C 0.5809(8) 0.2400(7) 0.846(2) 0.030(5) Uiso 0.5 1 d . . P . .
C1A C 0.5656(8) 0.2308(7) 0.886(2) 0.032(5) Uiso 0.5 1 d . . P . .
O2A O 0.5584(8) 0.2606(8) 0.931(2) 0.064(6) Uiso 0.5 1 d . . P . .
O3 O 0.5345(2) 0.1041(2) 0.6248(8) 0.0326(18) Uani 1 1 d . . . . .
O4 O 0.4715(2) 0.0848(2) 0.6093(7) 0.0273(16) Uani 1 1 d . . . . .
O5 O 0.3726(2) 0.1567(2) 0.3983(7) 0.0271(16) Uani 1 1 d . . . . .
O6 O 0.3482(2) 0.1032(2) 0.2824(7) 0.0278(16) Uani 1 1 d . . . . .
O7 O 0.4562(2) 0.0335(3) 0.4004(6) 0.0303(17) Uani 1 1 d . . . . .
O8 O 0.5210(2) 0.0616(3) 0.3853(7) 0.0323(17) Uani 1 1 d . . . . .
O9 O 0.5092(3) 0.0104(2) -0.0858(6) 0.0284(17) Uani 1 1 d . . . . .
O10 O 0.4872(3) 0.0411(2) -0.2075(7) 0.0317(18) Uani 1 1 d . . . . .
O11 O 0.4047(2) 0.2152(2) 0.6727(6) 0.0273(16) Uani 1 1 d . . . . .
O12 O 0.3737(2) 0.2494(2) 0.6501(6) 0.0232(14) Uani 1 1 d . . . . .
O13 O 0.3544(2) 0.1734(2) 1.1377(6) 0.0241(15) Uani 1 1 d . . . . .
O14 O 0.3876(2) 0.2251(2) 1.2600(6) 0.0287(17) Uani 1 1 d . . . . .
O15 O 0.4296(2) 0.42647(19) 0.7640(7) 0.0225(14) Uani 1 1 d . . . . .
O16 O 0.4848(2) 0.4578(2) 0.6572(7) 0.0240(15) Uani 1 1 d . . . . .
O17 O 0.4276(2) 0.28479(19) 0.4474(7) 0.0222(14) Uani 1 1 d . . . . .
O18 O 0.4498(2) 0.2428(2) 0.4381(7) 0.0271(15) Uani 1 1 d . . . . .
O19 O 0.5828(3) 0.3071(3) 0.2216(12) 0.075(5) Uani 1 1 d . . . . .
O20 O 0.6196(3) 0.3725(3) 0.2200(9) 0.044(2) Uani 1 1 d . . . . .
O21 O 0.6619(2) 0.2892(2) 0.9794(7) 0.0293(16) Uani 1 1 d . . . . .
O22 O 0.6667 0.3333 1.1686(10) 0.021(2) Uani 1 3 d S T P . .
O23 O 0.5482(3) 0.2236(3) 1.1895(12) 0.058(3) Uani 1 1 d . . . . .
O24 O 0.5645(11) 0.3411(11) 0.831(3) 0.100(10) Uiso 0.5 1 d . . P . .
O25 O 0.5885(6) 0.0504(6) 0.0466(18) 0.044(4) Uiso 0.5 1 d . . P . .
O26 O 0.5944(9) 0.0913(9) 0.254(3) 0.081(8) Uiso 0.5 1 d . . P . .
O27 O 0.4194(7) 0.1585(7) 0.041(2) 0.061(6) Uiso 0.5 1 d . . P . .
O28 O 0.4740(5) 0.2186(5) 0.2013(16) 0.038(4) Uiso 0.5 1 d . . P . .
O29 O 0.3316(17) 0.2878(17) 0.709(5) 0.155(19) Uiso 0.5 1 d . . P . .
O30 O 0.5380(8) 0.4072(8) 0.885(2) 0.069(7) Uiso 0.5 1 d . . P . .
C2 C 0.5500(5) 0.2133(4) 0.7556(16) 0.057(4) Uani 1 1 d . . . . .
C3 C 0.5407(4) 0.1753(4) 0.7360(12) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.5504 0.1634 0.7880 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5171(3) 0.1537(3) 0.6407(10) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.5019(3) 0.1719(3) 0.5620(10) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.5121(5) 0.2114(4) 0.5840(16) 0.056(4) Uani 1 1 d . . . . .
H6 H 0.5032 0.2243 0.5326 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5348(8) 0.2308(5) 0.680(3) 0.115(11) Uani 1 1 d . . . . .
H7 H 0.5405 0.2566 0.6962 0.138 Uiso 1 1 calc R U . . .
C8 C 0.5073(3) 0.1121(3) 0.6222(8) 0.0192(18) Uani 1 1 d . . . . .
C9 C 0.4755(3) 0.1507(3) 0.4606(9) 0.0201(18) Uani 1 1 d . . . . .
C10 C 0.4406(3) 0.1507(3) 0.4501(9) 0.0201(18) Uani 1 1 d . . . . .
H10 H 0.4347 0.1655 0.5036 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4129(3) 0.1283(3) 0.3576(8) 0.0180(17) Uani 1 1 d . . . . .
C12 C 0.4229(3) 0.1080(3) 0.2749(8) 0.022(2) Uani 1 1 d . . . . .
H12 H 0.4052 0.0937 0.2134 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4588(3) 0.1089(3) 0.2827(8) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.4855(3) 0.1301(3) 0.3746(10) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.5098 0.1308 0.3795 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3761(3) 0.1301(3) 0.3449(9) 0.0208(19) Uani 1 1 d . . . . .
C16 C 0.4699(4) 0.0891(4) 0.1882(9) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.4843(3) 0.0634(3) 0.2122(8) 0.0214(19) Uani 1 1 d . . . . .
C18 C 0.4940(3) 0.0458(3) 0.1187(8) 0.0195(19) Uani 1 1 d . . . . .
H18 H 0.5039 0.0290 0.1360 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4889(3) 0.0536(3) -0.0024(8) 0.0204(18) Uani 1 1 d . . . . .
C20 C 0.4761(4) 0.0806(4) -0.0258(10) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.4743 0.0874 -0.1048 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4662(5) 0.0973(4) 0.0672(10) 0.041(3) Uani 1 1 d . . . . .
H21 H 0.4568 0.1145 0.0495 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4881(3) 0.0529(3) 0.3396(8) 0.0185(18) Uani 1 1 d . . . . .
C23 C 0.4955(3) 0.0335(3) -0.1061(8) 0.0197(19) Uani 1 1 d . . . . .
C24 C 0.3929(3) 0.2378(3) 0.7129(7) 0.0167(17) Uani 1 1 d . . . . .
C25 C 0.4021(3) 0.2528(3) 0.8419(7) 0.0151(16) Uani 1 1 d . . . . .
C26 C 0.3873(3) 0.2251(3) 0.9359(8) 0.0200(18) Uani 1 1 d . . . . .
H26 H 0.3730 0.1980 0.9192 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3942(3) 0.2383(3) 1.0533(8) 0.023(2) Uani 1 1 d . . . . .
C28 C 0.4156(4) 0.2790(3) 1.0786(9) 0.031(2) Uani 1 1 d . . . . .
H28 H 0.4209 0.2879 1.1578 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4287(4) 0.3056(3) 0.9857(9) 0.034(3) Uani 1 1 d . . . . .
H29 H 0.4422 0.3326 1.0030 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4226(3) 0.2936(3) 0.8667(8) 0.021(2) Uani 1 1 d . . . . .
C31 C 0.3773(3) 0.2103(3) 1.1600(9) 0.021(2) Uani 1 1 d . . . . .
C32 C 0.4409(3) 0.3239(3) 0.7693(8) 0.0195(18) Uani 1 1 d . . . . .
C33 C 0.4377(3) 0.3583(3) 0.7737(9) 0.0202(19) Uani 1 1 d . . . . .
H33 H 0.4216 0.3605 0.8315 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4583(3) 0.3891(3) 0.6920(8) 0.0185(18) Uani 1 1 d . . . . .
C35 C 0.4814(3) 0.3848(2) 0.6042(8) 0.0169(17) Uani 1 1 d . . . . .
H35 H 0.4955 0.4054 0.5499 0.020 Uiso 1 1 calc R U . . .
C36 C 0.4840(3) 0.3509(3) 0.5957(9) 0.0193(18) Uani 1 1 d . . . . .
C37 C 0.4650(3) 0.3214(3) 0.6798(8) 0.0179(17) Uani 1 1 d . . . . .
H37 H 0.4682 0.2992 0.6773 0.021 Uiso 1 1 calc R U . . .
C38 C 0.4565(3) 0.4261(3) 0.7036(8) 0.0159(17) Uani 1 1 d . . . . .
C39 C 0.5098(3) 0.3480(3) 0.5027(8) 0.0187(18) Uani 1 1 d . . . . .
C40 C 0.4980(3) 0.3130(3) 0.4368(9) 0.0202(19) Uani 1 1 d . . . . .
C41 C 0.5253(3) 0.3101(3) 0.3634(10) 0.027(2) Uani 1 1 d . . . . .
H41 H 0.5186 0.2862 0.3255 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5633(3) 0.3436(3) 0.3466(11) 0.031(2) Uani 1 1 d . . . . .
C43 C 0.5744(3) 0.3781(3) 0.4081(12) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.5997 0.3999 0.3971 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5484(4) 0.3807(3) 0.4863(10) 0.029(2) Uani 1 1 d . . . . .
H44 H 0.5562 0.4042 0.5286 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4561(3) 0.2780(3) 0.4417(8) 0.0194(18) Uani 1 1 d . . . . .
C46 C 0.5909(4) 0.3408(3) 0.2546(12) 0.036(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Tb1 O20 100.0(5) 1_556 2_656 ?
O19 Tb1 O21 144.3(3) 1_556 . ?
O20 Tb1 O21 82.5(3) 2_656 . ?
O19 Tb1 O21 83.9(4) 1_556 3_665 ?
O20 Tb1 O21 143.3(3) 2_656 3_665 ?
O21 Tb1 O21 74.2(4) . 3_665 ?
O19 Tb1 O2A 100.6(7) 1_556 . ?
O20 Tb1 O2A 137.3(7) 2_656 . ?
O21 Tb1 O2A 101.0(6) . . ?
O21 Tb1 O2A 76.0(7) 3_665 . ?
O19 Tb1 O22 77.5(4) 1_556 . ?
O20 Tb1 O22 77.2(3) 2_656 . ?
O21 Tb1 O22 68.2(3) . . ?
O21 Tb1 O22 67.9(3) 3_665 . ?
O2A Tb1 O22 143.9(7) . . ?
O19 Tb1 O23 73.2(4) 1_556 . ?
O20 Tb1 O23 70.0(4) 2_656 . ?
O21 Tb1 O23 138.3(3) . . ?
O21 Tb1 O23 143.7(3) 3_665 . ?
O2A Tb1 O23 80.9(7) . . ?
O22 Tb1 O23 130.7(4) . . ?
O19 Tb1 O1 139.8(4) 1_556 . ?
O20 Tb1 O1 88.8(3) 2_656 . ?
O21 Tb1 O1 75.5(3) . . ?
O21 Tb1 O1 111.7(3) 3_665 . ?
O2A Tb1 O1 52.4(7) . . ?
O22 Tb1 O1 142.4(3) . . ?
O23 Tb1 O1 73.3(4) . . ?
O19 Tb1 O2 127.7(6) 1_556 . ?
O20 Tb1 O2 131.5(5) 2_656 . ?
O21 Tb1 O2 64.7(5) . . ?
O21 Tb1 O2 61.5(4) 3_665 . ?
O2A Tb1 O2 36.9(7) . . ?
O22 Tb1 O2 117.5(5) . . ?
O23 Tb1 O2 111.8(5) . . ?
O1 Tb1 O2 50.3(5) . . ?
O19 Tb1 C1A 127.4(7) 1_556 . ?
O20 Tb1 C1A 112.1(6) 2_656 . ?
O21 Tb1 C1A 82.3(6) . . ?
O21 Tb1 C1A 92.8(5) 3_665 . ?
O2A Tb1 C1A 29.7(8) . . ?
O22 Tb1 C1A 147.9(6) . . ?
O23 Tb1 C1A 80.0(6) . . ?
O1 Tb1 C1A 23.5(5) . . ?
O2 Tb1 C1A 33.3(7) . . ?
O19 Tb1 C1 135.8(6) 1_556 . ?
O20 Tb1 C1 114.3(5) 2_656 . ?
O21 Tb1 C1 70.4(5) . . ?
O21 Tb1 C1 84.4(5) 3_665 . ?
O2A Tb1 C1 35.2(8) . . ?
O22 Tb1 C1 134.9(6) . . ?
O23 Tb1 C1 92.6(6) . . ?
O1 Tb1 C1 27.6(5) . . ?
O2 Tb1 C1 23.0(6) . . ?
C1A Tb1 C1 13.0(6) . . ?
O19 Tb1 Tb2 122.5(3) 1_556 . ?
O20 Tb1 Tb2 120.9(2) 2_656 . ?
O21 Tb1 Tb2 38.8(2) . . ?
O21 Tb1 Tb2 39.0(2) 3_665 . ?
O2A Tb1 Tb2 76.5(6) . . ?
O22 Tb1 Tb2 74.7(3) . . ?
O23 Tb1 Tb2 154.4(3) . . ?
O1 Tb1 Tb2 83.5(3) . . ?
O2 Tb1 Tb2 42.9(4) . . ?
C1A Tb1 Tb2 74.5(5) . . ?
C1 Tb1 Tb2 62.0(5) . . ?
O21 Tb2 O21 72.6(3) . 2_655 ?
O21 Tb2 O21 72.6(3) . 3_665 ?
O21 Tb2 O21 72.6(3) 2_655 3_665 ?
O21 Tb2 O2 64.3(5) . 2_655 ?
O21 Tb2 O2 67.4(5) 2_655 2_655 ?
O21 Tb2 O2 127.6(5) 3_665 2_655 ?
O21 Tb2 O2 67.4(5) . . ?
O21 Tb2 O2 127.6(5) 2_655 . ?
O21 Tb2 O2 64.3(5) 3_665 . ?
O2 Tb2 O2 119.10(16) 2_655 . ?
O21 Tb2 O2 127.6(5) . 3_665 ?
O21 Tb2 O2 64.3(5) 2_655 3_665 ?
O21 Tb2 O2 67.4(5) 3_665 3_665 ?
O2 Tb2 O2 119.10(16) 2_655 3_665 ?
O2 Tb2 O2 119.09(15) . 3_665 ?
O21 Tb2 Tb1 37.79(17) . . ?
O21 Tb2 Tb1 80.39(18) 2_655 . ?
O21 Tb2 Tb1 38.24(17) 3_665 . ?
O2 Tb2 Tb1 101.5(5) 2_655 . ?
O2 Tb2 Tb1 47.3(5) . . ?
O2 Tb2 Tb1 104.5(4) 3_665 . ?
O21 Tb2 Tb1 38.24(17) . 2_655 ?
O21 Tb2 Tb1 37.80(17) 2_655 2_655 ?
O21 Tb2 Tb1 80.39(17) 3_665 2_655 ?
O2 Tb2 Tb1 47.3(5) 2_655 2_655 ?
O2 Tb2 Tb1 104.5(4) . 2_655 ?
O2 Tb2 Tb1 101.5(4) 3_665 2_655 ?
Tb1 Tb2 Tb1 63.28(2) . 2_655 ?
O21 Tb2 Tb1 80.39(17) . 3_665 ?
O21 Tb2 Tb1 38.23(17) 2_655 3_665 ?
O21 Tb2 Tb1 37.79(17) 3_665 3_665 ?
O2 Tb2 Tb1 104.5(4) 2_655 3_665 ?
O2 Tb2 Tb1 101.5(4) . 3_665 ?
O2 Tb2 Tb1 47.3(5) 3_665 3_665 ?
Tb1 Tb2 Tb1 63.28(2) . 3_665 ?
Tb1 Tb2 Tb1 63.28(2) 2_655 3_665 ?
O16 Tb3 O10 77.0(3) 9_554 8_545 ?
O16 Tb3 O6 125.2(2) 9_554 . ?
O10 Tb3 O6 82.0(3) 8_545 . ?
O16 Tb3 O13 77.2(3) 9_554 1_554 ?
O10 Tb3 O13 131.6(3) 8_545 1_554 ?
O6 Tb3 O13 80.5(3) . 1_554 ?
O16 Tb3 O7 142.9(3) 9_554 8_544 ?
O10 Tb3 O7 140.0(3) 8_545 8_544 ?
O6 Tb3 O7 74.5(3) . 8_544 ?
O13 Tb3 O7 76.0(3) 1_554 8_544 ?
O16 Tb3 O3 83.5(3) 9_554 8_544 ?
O10 Tb3 O3 74.0(3) 8_545 8_544 ?
O6 Tb3 O3 137.1(3) . 8_544 ?
O13 Tb3 O3 141.3(3) 1_554 8_544 ?
O7 Tb3 O3 102.3(3) 8_544 8_544 ?
O16 Tb3 O4 132.3(2) 9_554 8_544 ?
O10 Tb3 O4 74.3(3) 8_545 8_544 ?
O6 Tb3 O4 87.4(3) . 8_544 ?
O13 Tb3 O4 148.5(2) 1_554 8_544 ?
O7 Tb3 O4 72.8(3) 8_544 8_544 ?
O3 Tb3 O4 52.3(2) 8_544 8_544 ?
O16 Tb3 O8 95.7(3) 9_554 8_544 ?
O10 Tb3 O8 148.8(3) 8_545 8_544 ?
O6 Tb3 O8 124.9(3) . 8_544 ?
O13 Tb3 O8 74.0(3) 1_554 8_544 ?
O7 Tb3 O8 52.3(2) 8_544 8_544 ?
O3 Tb3 O8 75.1(3) 8_544 8_544 ?
O4 Tb3 O8 89.9(3) 8_544 8_544 ?
O16 Tb3 C8 108.2(3) 9_554 8_544 ?
O10 Tb3 C8 73.1(3) 8_545 8_544 ?
O6 Tb3 C8 113.0(3) . 8_544 ?
O13 Tb3 C8 154.7(3) 1_554 8_544 ?
O7 Tb3 C8 86.8(3) 8_544 8_544 ?
O3 Tb3 C8 25.9(3) 8_544 8_544 ?
O4 Tb3 C8 26.4(3) 8_544 8_544 ?
O8 Tb3 C8 80.8(3) 8_544 8_544 ?
O16 Tb3 C22 120.1(3) 9_554 8_544 ?
O10 Tb3 C22 153.7(2) 8_545 8_544 ?
O6 Tb3 C22 100.2(3) . 8_544 ?
O13 Tb3 C22 74.2(2) 1_554 8_544 ?
O7 Tb3 C22 26.4(3) 8_544 8_544 ?
O3 Tb3 C22 87.6(3) 8_544 8_544 ?
O4 Tb3 C22 79.6(2) 8_544 8_544 ?
O8 Tb3 C22 26.0(3) 8_544 8_544 ?
C8 Tb3 C22 82.1(2) 8_544 8_544 ?
O16 Tb3 O5 77.2(2) 9_554 . ?
O10 Tb3 O5 63.1(3) 8_545 . ?
O6 Tb3 O5 48.2(2) . . ?
O13 Tb3 O5 71.6(2) 1_554 . ?
O7 Tb3 O5 117.1(2) 8_544 . ?
O3 Tb3 O5 135.7(3) 8_544 . ?
O4 Tb3 O5 120.0(2) 8_544 . ?
O8 Tb3 O5 145.6(3) 8_544 . ?
C8 Tb3 O5 133.5(2) 8_544 . ?
C22 Tb3 O5 136.5(2) 8_544 . ?
O16 Tb3 C15 101.1(3) 9_554 . ?
O10 Tb3 C15 73.6(3) 8_545 . ?
O6 Tb3 C15 24.0(3) . . ?
O13 Tb3 C15 72.2(3) 1_554 . ?
O7 Tb3 C15 94.5(3) 8_544 . ?
O3 Tb3 C15 145.2(3) 8_544 . ?
O4 Tb3 C15 106.2(3) 8_544 . ?
O8 Tb3 C15 137.4(3) 8_544 . ?
C8 Tb3 C15 128.5(3) 8_544 . ?
C22 Tb3 C15 117.7(3) 8_544 . ?
O5 Tb3 C15 24.5(2) . . ?
O5 Tb4 O14 76.5(3) . 1_554 ?
O5 Tb4 O9 77.3(3) . 8_545 ?
O14 Tb4 O9 132.4(3) 1_554 8_545 ?
O5 Tb4 O15 127.0(3) . 9_554 ?
O14 Tb4 O15 83.2(3) 1_554 9_554 ?
O9 Tb4 O15 81.8(3) 8_545 9_554 ?
O5 Tb4 O17 133.5(2) . . ?
O14 Tb4 O17 75.7(3) 1_554 . ?
O9 Tb4 O17 146.7(2) 8_545 . ?
O15 Tb4 O17 85.5(2) 9_554 . ?
O5 Tb4 O12 142.8(3) . . ?
O14 Tb4 O12 140.6(3) 1_554 . ?
O9 Tb4 O12 74.3(3) 8_545 . ?
O15 Tb4 O12 71.8(2) 9_554 . ?
O17 Tb4 O12 72.5(2) . . ?
O5 Tb4 O18 84.1(3) . . ?
O14 Tb4 O18 74.8(3) 1_554 . ?
O9 Tb4 O18 140.0(3) 8_545 . ?
O15 Tb4 O18 136.3(2) 9_554 . ?
O17 Tb4 O18 52.9(2) . . ?
O12 Tb4 O18 102.8(2) . . ?
O5 Tb4 O11 96.9(3) . . ?
O14 Tb4 O11 148.5(3) 1_554 . ?
O9 Tb4 O11 73.6(3) 8_545 . ?
O15 Tb4 O11 122.8(2) 9_554 . ?
O17 Tb4 O11 88.1(3) . . ?
O12 Tb4 O11 52.2(2) . . ?
O18 Tb4 O11 73.9(3) . . ?
O5 Tb4 C45 109.6(3) . . ?
O14 Tb4 C45 74.7(3) 1_554 . ?
O9 Tb4 C45 152.3(3) 8_545 . ?
O15 Tb4 C45 111.3(3) 9_554 . ?
O17 Tb4 C45 26.4(3) . . ?
O12 Tb4 C45 86.4(3) . . ?
O18 Tb4 C45 26.6(3) . . ?
O11 Tb4 C45 78.9(3) . . ?
O5 Tb4 O16 78.2(2) . 9_554 ?
O14 Tb4 O16 65.3(3) 1_554 9_554 ?
O9 Tb4 O16 70.9(2) 8_545 9_554 ?
O15 Tb4 O16 48.9(2) 9_554 9_554 ?
O17 Tb4 O16 121.0(2) . 9_554 ?
O12 Tb4 O16 113.7(2) . 9_554 ?
O18 Tb4 O16 139.0(2) . 9_554 ?
O11 Tb4 O16 144.4(2) . 9_554 ?
C45 Tb4 O16 136.3(2) . 9_554 ?
O5 Tb4 C24 121.0(3) . . ?
O14 Tb4 C24 154.4(2) 1_554 . ?
O9 Tb4 C24 72.6(2) 8_545 . ?
O15 Tb4 C24 97.4(3) 9_554 . ?
O17 Tb4 C24 78.8(2) . . ?
O12 Tb4 C24 26.1(3) . . ?
O18 Tb4 C24 87.8(3) . . ?
O11 Tb4 C24 26.1(3) . . ?
C45 Tb4 C24 81.3(3) . . ?
O16 Tb4 C24 132.9(2) 9_554 . ?
O5 Tb4 C38 103.1(3) . 9_554 ?
O14 Tb4 C38 75.2(3) 1_554 9_554 ?
O9 Tb4 C38 73.0(3) 8_545 9_554 ?
O15 Tb4 C38 23.9(2) 9_554 9_554 ?
O17 Tb4 C38 104.9(3) . 9_554 ?
O12 Tb4 C38 91.1(2) . 9_554 ?
O18 Tb4 C38 146.5(3) . 9_554 ?
O11 Tb4 C38 135.8(2) . 9_554 ?
C45 Tb4 C38 128.1(3) . 9_554 ?
O16 Tb4 C38 25.2(2) 9_554 9_554 ?
C24 Tb4 C38 114.4(3) . 9_554 ?
C1A O1 C1 28.8(14) . . ?
C1A O1 Tb1 94.4(13) . . ?
C1 O1 Tb1 95.5(11) . . ?
C1 O2 C1A 22.3(14) . . ?
C1 O2 O2A 73.7(19) . . ?
C1A O2 O2A 51.7(14) . . ?
C1 O2 Tb2 140.4(18) . . ?
C1A O2 Tb2 154.5(14) . . ?
O2A O2 Tb2 138.5(14) . . ?
C1 O2 Tb1 92.0(17) . . ?
C1A O2 Tb1 77.7(12) . . ?
O2A O2 Tb1 60.3(11) . . ?
Tb2 O2 Tb1 89.8(6) . . ?
C1A C1 O2 117(4) . . ?
C1A C1 O1 54(3) . . ?
O2 C1 O1 121(2) . . ?
C1A C1 C2 83(3) . . ?
O2 C1 C2 125(2) . . ?
O1 C1 C2 112.6(18) . . ?
C1A C1 O2A 52(3) . . ?
O2 C1 O2A 65.8(17) . . ?
O1 C1 O2A 87.1(17) . . ?
C2 C1 O2A 105.5(18) . . ?
C1A C1 Tb1 71(3) . . ?
O2 C1 Tb1 65.0(15) . . ?
O1 C1 Tb1 56.8(9) . . ?
C2 C1 Tb1 152.9(17) . . ?
O2A C1 Tb1 52.5(11) . . ?
C1 C1A O1 97(4) . . ?
C1 C1A O2A 106(4) . . ?
O1 C1A O2A 116(2) . . ?
C1 C1A C2 72(3) . . ?
O1 C1A C2 125(2) . . ?
O2A C1A C2 119(2) . . ?
C1 C1A O2 41(3) . . ?
O1 C1A O2 108(2) . . ?
O2A C1A O2 65.9(16) . . ?
C2 C1A O2 97.1(17) . . ?
C1 C1A Tb1 96(3) . . ?
O1 C1A Tb1 62.1(12) . . ?
O2A C1A Tb1 56.7(13) . . ?
C2 C1A Tb1 166.2(16) . . ?
O2 C1A Tb1 69.1(11) . . ?
C1A O2A O2 62.4(16) . . ?
C1A O2A C1 22.2(12) . . ?
O2 O2A C1 40.5(12) . . ?
C1A O2A Tb1 93.6(16) . . ?
O2 O2A Tb1 82.8(12) . . ?
C1 O2A Tb1 92.3(13) . . ?
C8 O3 Tb3 93.9(6) . 6 ?
C8 O4 Tb3 92.9(6) . 6 ?
C15 O5 Tb4 166.9(7) . . ?
C15 O5 Tb3 81.6(6) . . ?
Tb4 O5 Tb3 101.2(3) . . ?
C15 O6 Tb3 106.6(6) . . ?
C22 O7 Tb3 95.0(6) . 6 ?
C22 O8 Tb3 92.4(6) . 6 ?
C23 O9 Tb4 130.6(7) . 6_554 ?
C23 O10 Tb3 145.2(7) . 6_554 ?
C24 O11 Tb4 91.3(5) . . ?
C24 O12 Tb4 93.7(6) . . ?
C31 O13 Tb3 129.7(6) . 1_556 ?
C31 O14 Tb4 145.7(6) . 1_556 ?
C38 O15 Tb4 105.3(6) . 5 ?
C38 O16 Tb3 169.6(7) . 5 ?
C38 O16 Tb4 83.1(5) . 5 ?
Tb3 O16 Tb4 103.4(3) 5 5 ?
C45 O17 Tb4 94.4(6) . . ?
C45 O18 Tb4 91.7(6) . . ?
C46 O19 Tb1 138.1(8) . 1_554 ?
C46 O20 Tb1 138.4(8) . 3_664 ?
Tb1 O21 Tb1 112.1(3) . 2_655 ?
Tb1 O21 Tb2 103.4(3) . . ?
Tb1 O21 Tb2 102.8(3) 2_655 . ?
Tb1 O22 Tb1 106.9(3) . 2_655 ?
Tb1 O22 Tb1 106.9(3) . 3_665 ?
Tb1 O22 Tb1 106.9(3) 2_655 3_665 ?
C3 C2 C7 119.5(12) . . ?
C3 C2 C1 122.9(15) . . ?
C7 C2 C1 117.0(14) . . ?
C3 C2 C1A 116.9(15) . . ?
C7 C2 C1A 120.6(15) . . ?
C1 C2 C1A 25.2(11) . . ?
C2 C3 C4 121.4(11) . . ?
C3 C4 C5 119.1(9) . . ?
C3 C4 C8 120.1(9) . . ?
C5 C4 C8 120.8(9) . . ?
C6 C5 C4 118.4(10) . . ?
C6 C5 C9 118.8(10) . . ?
C4 C5 C9 122.8(9) . . ?
C7 C6 C5 119.6(12) . . ?
C6 C7 C2 121.8(12) . . ?
O3 C8 O4 120.7(9) . . ?
O3 C8 C4 118.9(9) . . ?
O4 C8 C4 120.3(9) . . ?
O3 C8 Tb3 60.1(5) . 6 ?
O4 C8 Tb3 60.7(5) . 6 ?
C4 C8 Tb3 179.0(7) . 6 ?
C10 C9 C14 119.6(9) . . ?
C10 C9 C5 118.9(9) . . ?
C14 C9 C5 121.5(9) . . ?
C9 C10 C11 120.7(8) . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 C15 121.2(9) . . ?
C10 C11 C15 119.6(8) . . ?
C13 C12 C11 120.7(9) . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 C16 119.5(9) . . ?
C14 C13 C16 120.0(9) . . ?
C13 C14 C9 119.6(9) . . ?
O5 C15 O6 122.2(9) . . ?
O5 C15 C11 120.1(9) . . ?
O6 C15 C11 117.6(9) . . ?
O5 C15 Tb3 73.9(6) . . ?
O6 C15 Tb3 49.3(5) . . ?
C11 C15 Tb3 164.1(7) . . ?
C17 C16 C21 117.8(9) . . ?
C17 C16 C13 124.0(8) . . ?
C21 C16 C13 118.2(9) . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 C22 119.0(8) . . ?
C16 C17 C22 120.3(8) . . ?
C17 C18 C19 120.4(8) . . ?
C20 C19 C18 118.6(8) . . ?
C20 C19 C23 118.2(9) . . ?
C18 C19 C23 123.2(8) . . ?
C21 C20 C19 120.3(10) . . ?
C20 C21 C16 122.0(10) . . ?
O8 C22 O7 120.1(9) . . ?
O8 C22 C17 122.3(9) . . ?
O7 C22 C17 117.6(9) . . ?
O8 C22 Tb3 61.6(5) . 6 ?
O7 C22 Tb3 58.6(5) . 6 ?
C17 C22 Tb3 175.8(7) . 6 ?
O10 C23 O9 125.3(9) . . ?
O10 C23 C19 116.2(9) . . ?
O9 C23 C19 118.5(8) . . ?
O12 C24 O11 122.8(8) . . ?
O12 C24 C25 116.9(8) . . ?
O11 C24 C25 120.3(8) . . ?
O12 C24 Tb4 60.2(5) . . ?
O11 C24 Tb4 62.6(5) . . ?
C25 C24 Tb4 176.1(6) . . ?
C30 C25 C26 120.3(8) . . ?
C30 C25 C24 120.7(8) . . ?
C26 C25 C24 118.8(8) . . ?
C27 C26 C25 119.5(8) . . ?
C26 C27 C28 120.3(8) . . ?
C26 C27 C31 122.7(8) . . ?
C28 C27 C31 116.8(8) . . ?
C29 C28 C27 119.2(9) . . ?
C28 C29 C30 122.2(9) . . ?
C29 C30 C25 118.3(8) . . ?
C29 C30 C32 119.7(8) . . ?
C25 C30 C32 121.8(8) . . ?
O14 C31 O13 125.8(9) . . ?
O14 C31 C27 116.8(8) . . ?
O13 C31 C27 117.4(9) . . ?
C33 C32 C37 118.1(8) . . ?
C33 C32 C30 119.6(8) . . ?
C37 C32 C30 122.0(9) . . ?
C34 C33 C32 120.5(8) . . ?
C35 C34 C33 118.9(9) . . ?
C35 C34 C38 121.6(8) . . ?
C33 C34 C38 119.4(8) . . ?
C36 C35 C34 121.5(8) . . ?
C35 C36 C37 119.3(8) . . ?
C35 C36 C39 119.7(8) . . ?
C37 C36 C39 120.8(8) . . ?
C36 C37 C32 121.5(8) . . ?
O15 C38 O16 121.8(8) . . ?
O15 C38 C34 120.3(8) . . ?
O16 C38 C34 117.7(8) . . ?
O15 C38 Tb4 50.8(4) . 5 ?
O16 C38 Tb4 71.7(5) . 5 ?
C34 C38 Tb4 164.1(6) . 5 ?
C40 C39 C44 119.3(8) . . ?
C40 C39 C36 122.1(8) . . ?
C44 C39 C36 118.4(8) . . ?
C41 C40 C39 119.5(9) . . ?
C41 C40 C45 118.2(8) . . ?
C39 C40 C45 122.2(8) . . ?
C40 C41 C42 119.6(9) . . ?
C43 C42 C41 120.7(9) . . ?
C43 C42 C46 121.1(10) . . ?
C41 C42 C46 118.2(9) . . ?
C42 C43 C44 120.3(10) . . ?
C43 C44 C39 120.4(9) . . ?
O17 C45 O18 120.8(8) . . ?
O17 C45 C40 118.6(8) . . ?
O18 C45 C40 120.6(8) . . ?
O17 C45 Tb4 59.2(5) . . ?
O18 C45 Tb4 61.7(5) . . ?
C40 C45 Tb4 176.1(6) . . ?
O19 C46 O20 126.0(11) . . ?
O19 C46 C42 117.2(10) . . ?
O20 C46 C42 116.9(10) . . ?
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 O19 2.288(9) 1_556 ?
Tb1 O20 2.327(7) 2_656 ?
Tb1 O21 2.327(7) . ?
Tb1 O21 2.346(7) 3_665 ?
Tb1 O2A 2.38(3) . ?
Tb1 O22 2.413(4) . ?
Tb1 O23 2.476(9) . ?
Tb1 O1 2.517(8) . ?
Tb1 O2 2.72(2) . ?
Tb1 C1A 2.84(2) . ?
Tb1 C1 2.99(2) . ?
Tb1 Tb2 3.6952(10) . ?
Tb2 O21 2.382(9) . ?
Tb2 O21 2.382(9) 2_655 ?
Tb2 O21 2.382(9) 3_665 ?
Tb2 O2 2.514(19) 2_655 ?
Tb2 O2 2.515(19) . ?
Tb2 O2 2.515(19) 3_665 ?
Tb2 Tb1 3.6953(10) 2_655 ?
Tb2 Tb1 3.6953(10) 3_665 ?
Tb3 O16 2.291(7) 9_554 ?
Tb3 O10 2.331(7) 8_545 ?
Tb3 O6 2.372(7) . ?
Tb3 O13 2.379(7) 1_554 ?
Tb3 O7 2.448(7) 8_544 ?
Tb3 O3 2.466(8) 8_544 ?
Tb3 O4 2.477(7) 8_544 ?
Tb3 O8 2.516(8) 8_544 ?
Tb3 C8 2.838(9) 8_544 ?
Tb3 C22 2.857(9) 8_544 ?
Tb3 O5 2.911(8) . ?
Tb3 C15 2.996(9) . ?
Tb4 O5 2.308(7) . ?
Tb4 O14 2.321(7) 1_554 ?
Tb4 O9 2.388(7) 8_545 ?
Tb4 O15 2.396(6) 9_554 ?
Tb4 O17 2.434(6) . ?
Tb4 O12 2.487(7) . ?
Tb4 O18 2.489(7) . ?
Tb4 O11 2.539(7) . ?
Tb4 C45 2.825(9) . ?
Tb4 O16 2.851(7) 9_554 ?
Tb4 C24 2.859(8) . ?
Tb4 C38 2.981(8) 9_554 ?
O1 C1A 1.14(3) . ?
O1 C1 1.40(3) . ?
O2 C1 1.17(3) . ?
O2 C1A 1.59(3) . ?
O2 O2A 1.64(3) . ?
C1 C1A 0.68(3) . ?
C1 C2 1.51(3) . ?
C1 O2A 1.73(4) . ?
C1A O2A 1.41(3) . ?
C1A C2 1.58(3) . ?
O3 C8 1.244(12) . ?
O3 Tb3 2.466(8) 6 ?
O4 C8 1.265(13) . ?
O4 Tb3 2.477(7) 6 ?
O5 C15 1.256(12) . ?
O6 C15 1.273(12) . ?
O7 C22 1.276(12) . ?
O7 Tb3 2.448(7) 6 ?
O8 C22 1.253(12) . ?
O8 Tb3 2.516(8) 6 ?
O9 C23 1.269(12) . ?
O9 Tb4 2.388(7) 6_554 ?
O10 C23 1.249(12) . ?
O10 Tb3 2.331(7) 6_554 ?
O11 C24 1.258(12) . ?
O12 C24 1.258(12) . ?
O13 C31 1.275(12) . ?
O13 Tb3 2.379(7) 1_556 ?
O14 C31 1.224(13) . ?
O14 Tb4 2.321(7) 1_556 ?
O15 C38 1.250(11) . ?
O15 Tb4 2.396(6) 5 ?
O16 C38 1.279(12) . ?
O16 Tb3 2.292(7) 5 ?
O16 Tb4 2.851(7) 5 ?
O17 C45 1.260(12) . ?
O18 C45 1.264(12) . ?
O19 C46 1.236(14) . ?
O19 Tb1 2.288(9) 1_554 ?
O20 C46 1.237(14) . ?
O20 Tb1 2.327(7) 3_664 ?
O21 Tb1 2.345(7) 2_655 ?
O22 Tb1 2.413(4) 2_655 ?
O22 Tb1 2.413(4) 3_665 ?
C2 C3 1.350(17) . ?
C2 C7 1.38(2) . ?
C3 C4 1.376(14) . ?
C4 C5 1.423(14) . ?
C4 C8 1.477(13) . ?
C5 C6 1.402(15) . ?
C5 C9 1.466(13) . ?
C6 C7 1.35(2) . ?
C8 Tb3 2.837(9) 6 ?
C9 C10 1.361(13) . ?
C9 C14 1.419(13) . ?
C10 C11 1.426(12) . ?
C11 C12 1.386(12) . ?
C11 C15 1.469(13) . ?
C12 C13 1.379(15) . ?
C13 C14 1.394(15) . ?
C13 C16 1.486(12) . ?
C16 C17 1.394(12) . ?
C16 C21 1.405(14) . ?
C17 C18 1.393(12) . ?
C17 C22 1.500(12) . ?
C18 C19 1.414(13) . ?
C19 C20 1.390(14) . ?
C19 C23 1.485(13) . ?
C20 C21 1.374(16) . ?
C22 Tb3 2.857(9) 6 ?
C24 C25 1.521(11) . ?
C25 C30 1.399(12) . ?
C25 C26 1.400(12) . ?
C26 C27 1.377(13) . ?
C27 C28 1.400(14) . ?
C27 C31 1.517(12) . ?
C28 C29 1.365(14) . ?
C29 C30 1.383(13) . ?
C30 C32 1.491(12) . ?
C32 C33 1.402(13) . ?
C32 C37 1.402(13) . ?
C33 C34 1.392(12) . ?
C34 C35 1.391(12) . ?
C34 C38 1.479(12) . ?
C35 C36 1.371(13) . ?
C36 C37 1.373(13) . ?
C36 C39 1.482(12) . ?
C38 Tb4 2.981(8) 5 ?
C39 C40 1.405(12) . ?
C39 C44 1.410(14) . ?
C40 C41 1.385(12) . ?
C40 C45 1.509(13) . ?
C41 C42 1.409(14) . ?
C42 C43 1.367(15) . ?
C42 C46 1.525(14) . ?
C43 C44 1.375(15) . ?
