#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309498.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_4309498
loop_
_publ_author_name
'Zheng-Hua Zhang'
'Taka-aki Okamura'
'Yasuchika Hasegawa'
'Hiroyuki Kawaguchi'
'Ling-Yan Kong'
'Wei-Yin Sun'
'Norikazu Ueyama'
_publ_section_title
;
Syntheses, Structures, and Luminescent and Magnetic Properties of Novel
Three-Dimensional Lanthanide Complexes with 1,3,5-Benzenetriacetate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6219
_journal_page_last               6227
_journal_paper_doi               10.1021/ic050453a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C12 H13.62 O8.31 Tb '
_chemical_formula_sum            'C12 H13.31 O8.31 Tb'
_chemical_formula_weight         449.43
_chemical_name_systematic
; 
[Tb(bta)(H2O)]n-1.31n(H2O) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.54(3)
_cell_angle_beta                 105.28(3)
_cell_angle_gamma                100.62(3)
_cell_formula_units_Z            2
_cell_length_a                   7.673(3)
_cell_length_b                   9.661(3)
_cell_length_c                   10.533(4)
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     693.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6871
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2810
_reflns_number_total             3148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050453asi20050525_093545_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        693.0(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4309498
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.24673(2) 0.032355(19) 0.451129(18) 0.01401(6) Uani 1 1 d . . .
O1 O 0.4121(4) 0.2985(3) 0.5569(3) 0.0244(6) Uani 1 1 d . . .
O2 O 0.4010(4) -0.1570(3) 0.4164(3) 0.0210(6) Uani 1 1 d . . .
O3 O 0.3937(4) 0.0669(3) 0.2892(3) 0.0202(5) Uani 1 1 d . . .
O4 O 0.3158(4) -0.0395(3) 0.6570(3) 0.0254(6) Uani 1 1 d . . .
O5 O 0.0652(4) 0.1387(3) 0.5963(3) 0.0189(5) Uani 1 1 d . . .
O6 O 0.0429(4) -0.1691(3) 0.2280(3) 0.0255(6) Uani 1 1 d . . .
O7 O 0.0394(4) 0.1434(3) 0.3225(3) 0.0271(6) Uani 1 1 d . . .
O8 O 0.9247(6) 0.1299(4) 0.0338(4) 0.0486(9) Uani 1 1 d . . .
O9 O 0.140(3) 0.4610(17) 0.5515(19) 0.078(7) Uani 0.311(17) 1 d P . .
C1 C 0.6909(5) 0.5411(4) 0.7940(4) 0.0176(7) Uani 1 1 d . . .
C2 C 0.5811(5) 0.6301(4) 0.7506(4) 0.0184(7) Uani 1 1 d . . .
H1 H 0.5470 0.6250 0.6555 0.022 Uiso 1 1 calc R . .
C3 C 0.5214(5) 0.7261(4) 0.8449(4) 0.0197(7) Uani 1 1 d . . .
C4 C 0.5762(6) 0.7354(4) 0.9842(4) 0.0222(8) Uani 1 1 d . . .
H2 H 0.5372 0.8018 1.0495 0.027 Uiso 1 1 calc R . .
C5 C 0.6886(5) 0.6480(4) 1.0300(4) 0.0215(8) Uani 1 1 d . . .
C6 C 0.7423(5) 0.5510(4) 0.9337(4) 0.0204(8) Uani 1 1 d . . .
H3 H 0.8159 0.4898 0.9634 0.024 Uiso 1 1 calc R . .
C11 C 0.7390(6) 0.4267(4) 0.6870(5) 0.0255(9) Uani 1 1 d . . .
H4 H 0.8481 0.3981 0.7358 0.031 Uiso 1 1 calc R . .
H5 H 0.7751 0.4723 0.6213 0.031 Uiso 1 1 calc R . .
C12 C 0.5739(5) 0.2870(4) 0.6046(4) 0.0188(7) Uani 1 1 d . . .
C31 C 0.3869(6) 0.8113(5) 0.7960(5) 0.0278(9) Uani 1 1 d . . .
H6 H 0.3674 0.8762 0.8796 0.033 Uiso 1 1 calc R . .
H7 H 0.2641 0.7374 0.7357 0.033 Uiso 1 1 calc R . .
C32 C 0.5563(5) 0.0908(4) 0.2845(4) 0.0180(7) Uani 1 1 d . . .
C51 C 0.7447(6) 0.6621(5) 1.1822(4) 0.0307(10) Uani 1 1 d . . .
H8 H 0.7709 0.5678 1.1903 0.037 Uiso 1 1 calc R . .
H9 H 0.6380 0.6749 1.2162 0.037 Uiso 1 1 calc R . .
C52 C -0.0845(5) -0.2077(4) 0.2749(4) 0.0189(7) 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
Tb Tb -0.1723 4.1537 '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'
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'
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
O3 Tb1 O2 74.83(10) . . ?
O3 Tb1 O7 78.92(10) . . ?
O2 Tb1 O7 141.50(10) . . ?
O3 Tb1 O4 137.37(9) . . ?
O2 Tb1 O4 70.84(10) . . ?
O7 Tb1 O4 142.96(10) . . ?
O3 Tb1 O1 78.24(10) . . ?
O2 Tb1 O1 123.16(9) . . ?
O7 Tb1 O1 77.13(10) . . ?
O4 Tb1 O1 100.14(11) . . ?
O3 Tb1 O5 144.21(9) . . ?
O2 Tb1 O5 140.69(9) . . ?
O7 Tb1 O5 71.46(10) . . ?
O4 Tb1 O5 72.08(9) . . ?
O1 Tb1 O5 75.98(9) . . ?
O3 Tb1 O6 76.31(10) . . ?
O2 Tb1 O6 73.79(10) . . ?
O7 Tb1 O6 72.98(10) . . ?
O4 Tb1 O6 116.07(10) . . ?
O1 Tb1 O6 143.74(10) . . ?
O5 Tb1 O6 112.34(10) . . ?
O3 Tb1 O5 128.16(9) . 2_556 ?
O2 Tb1 O5 95.75(9) . 2_556 ?
O7 Tb1 O5 78.92(10) . 2_556 ?
O4 Tb1 O5 80.30(10) . 2_556 ?
O1 Tb1 O5 139.30(9) . 2_556 ?
O5 Tb1 O5 65.37(10) . 2_556 ?
O6 Tb1 O5 52.50(9) . 2_556 ?
O3 Tb1 O2 71.48(9) . 2_656 ?
O2 Tb1 O2 72.46(10) . 2_656 ?
O7 Tb1 O2 124.35(9) . 2_656 ?
O4 Tb1 O2 74.63(10) . 2_656 ?
O1 Tb1 O2 51.66(9) . 2_656 ?
O5 Tb1 O2 109.49(9) . 2_656 ?
O6 Tb1 O2 138.09(9) . 2_656 ?
O5 Tb1 O2 154.62(9) 2_556 2_656 ?
O3 Tb1 C52 101.85(11) . . ?
O2 Tb1 C52 84.14(10) . . ?
O7 Tb1 C52 74.21(10) . . ?
O4 Tb1 C52 99.02(11) . . ?
O1 Tb1 C52 150.70(10) . . ?
O5 Tb1 C52 89.18(10) . . ?
O6 Tb1 C52 25.83(10) . . ?
O5 Tb1 C52 26.67(10) 2_556 . ?
O2 Tb1 C52 156.57(10) 2_656 . ?
O3 Tb1 C12 73.49(10) . . ?
O2 Tb1 C12 98.27(10) . . ?
O7 Tb1 C12 100.69(11) . . ?
O4 Tb1 C12 87.12(11) . . ?
O1 Tb1 C12 25.45(10) . . ?
O5 Tb1 C12 92.45(10) . . ?
O6 Tb1 C12 149.80(10) . . ?
O5 Tb1 C12 156.95(10) 2_556 . ?
O2 Tb1 C12 26.22(9) 2_656 . ?
C52 Tb1 C12 173.85(10) . . ?
O3 Tb1 Tb1 68.87(7) . 2_656 ?
O2 Tb1 Tb1 38.02(7) . 2_656 ?
O7 Tb1 Tb1 145.96(7) . 2_656 ?
O4 Tb1 Tb1 68.54(7) . 2_656 ?
O1 Tb1 Tb1 85.62(7) . 2_656 ?
O5 Tb1 Tb1 132.41(6) . 2_656 ?
O6 Tb1 Tb1 108.37(8) . 2_656 ?
O5 Tb1 Tb1 130.02(6) 2_556 2_656 ?
O2 Tb1 Tb1 34.44(6) 2_656 2_656 ?
C52 Tb1 Tb1 122.15(8) . 2_656 ?
C12 Tb1 Tb1 60.38(8) . 2_656 ?
C12 O1 Tb1 98.0(2) . . ?
C12 O2 Tb1 158.8(3) 2_656 . ?
C12 O2 Tb1 91.0(2) 2_656 2_656 ?
Tb1 O2 Tb1 107.54(10) . 2_656 ?
C32 O3 Tb1 137.1(2) . . ?
C32 O4 Tb1 134.3(3) 2_656 . ?
C52 O5 Tb1 140.6(2) 2_556 . ?
C52 O5 Tb1 93.3(2) 2_556 2_556 ?
Tb1 O5 Tb1 114.63(10) . 2_556 ?
C52 O6 Tb1 94.8(2) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 C11 120.9(3) . . ?
C2 C1 C11 119.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C31 119.7(4) . . ?
C2 C3 C31 121.0(4) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H2 119.5 . . ?
C5 C4 H2 119.5 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C51 122.2(4) . . ?
C4 C5 C51 119.0(4) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H3 119.4 . . ?
C1 C6 H3 119.4 . . ?
C1 C11 C12 111.4(3) . . ?
C1 C11 H4 109.3 . . ?
C12 C11 H4 109.3 . . ?
C1 C11 H5 109.3 . . ?
C12 C11 H5 109.3 . . ?
H4 C11 H5 108.0 . . ?
O1 C12 O2 119.3(3) . 2_656 ?
O1 C12 C11 120.4(3) . . ?
O2 C12 C11 120.3(3) 2_656 . ?
O1 C12 Tb1 56.54(18) . . ?
O2 C12 Tb1 62.80(19) 2_656 . ?
C11 C12 Tb1 176.8(3) . . ?
C3 C31 C32 117.1(3) . 2_666 ?
C3 C31 H6 108.0 . . ?
C32 C31 H6 108.0 2_666 . ?
C3 C31 H7 108.0 . . ?
C32 C31 H7 108.0 2_666 . ?
H6 C31 H7 107.3 . . ?
O3 C32 O4 125.3(3) . 2_656 ?
O3 C32 C31 119.2(3) . 2_666 ?
O4 C32 C31 115.4(3) 2_656 2_666 ?
C5 C51 C52 113.1(3) . 1_666 ?
C5 C51 H8 109.0 . . ?
C52 C51 H8 109.0 1_666 . ?
C5 C51 H9 109.0 . . ?
C52 C51 H9 109.0 1_666 . ?
H8 C51 H9 107.8 . . ?
O6 C52 O5 119.4(3) . 2_556 ?
O6 C52 C51 120.1(4) . 1_444 ?
O5 C52 C51 120.5(4) 2_556 1_444 ?
O6 C52 Tb1 59.37(19) . . ?
O5 C52 Tb1 60.01(19) 2_556 . ?
C51 C52 Tb1 178.1(3) 1_444 . ?
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 O3 2.343(3) . ?
Tb1 O2 2.351(3) . ?
Tb1 O7 2.416(3) . ?
Tb1 O4 2.419(3) . ?
Tb1 O1 2.425(3) . ?
Tb1 O5 2.467(3) . ?
Tb1 O6 2.469(3) . ?
Tb1 O5 2.480(3) 2_556 ?
Tb1 O2 2.561(3) 2_656 ?
Tb1 C52 2.859(4) . ?
Tb1 C12 2.879(4) . ?
Tb1 Tb1 3.9638(15) 2_656 ?
O1 C12 1.249(5) . ?
O2 C12 1.272(4) 2_656 ?
O2 Tb1 2.561(3) 2_656 ?
O3 C32 1.243(5) . ?
O4 C32 1.274(4) 2_656 ?
O5 C52 1.285(5) 2_556 ?
O5 Tb1 2.480(3) 2_556 ?
O6 C52 1.250(5) . ?
C1 C6 1.388(5) . ?
C1 C2 1.395(5) . ?
C1 C11 1.513(5) . ?
C2 C3 1.389(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C31 1.511(5) . ?
C4 C5 1.403(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.378(6) . ?
C5 C51 1.505(5) . ?
C6 H3 0.9500 . ?
C11 C12 1.517(5) . ?
C11 H4 0.9900 . ?
C11 H5 0.9900 . ?
C12 O2 1.272(4) 2_656 ?
C31 C32 1.517(5) 2_666 ?
C31 H6 0.9900 . ?
C31 H7 0.9900 . ?
C32 O4 1.274(4) 2_656 ?
C32 C31 1.517(5) 2_666 ?
C51 C52 1.507(5) 1_666 ?
C51 H8 0.9900 . ?
C51 H9 0.9900 . ?
C52 O5 1.285(5) 2_556 ?
C52 C51 1.507(5) 1_444 ?
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
O3 Tb1 O1 C12 -76.2(2) . . . . ?
O2 Tb1 O1 C12 -13.3(3) . . . . ?
O7 Tb1 O1 C12 -157.4(3) . . . . ?
O4 Tb1 O1 C12 60.4(2) . . . . ?
O5 Tb1 O1 C12 128.8(2) . . . . ?
O6 Tb1 O1 C12 -122.4(2) . . . . ?
O5 Tb1 O1 C12 147.2(2) 2_556 . . . ?
O2 Tb1 O1 C12 -0.6(2) 2_656 . . . ?
C52 Tb1 O1 C12 -169.5(2) . . . . ?
Tb1 Tb1 O1 C12 -6.9(2) 2_656 . . . ?
O3 Tb1 O2 C12 -135.2(7) . . . 2_656 ?
O7 Tb1 O2 C12 -86.6(7) . . . 2_656 ?
O4 Tb1 O2 C12 70.5(7) . . . 2_656 ?
O1 Tb1 O2 C12 160.2(6) . . . 2_656 ?
O5 Tb1 O2 C12 50.3(7) . . . 2_656 ?
O6 Tb1 O2 C12 -55.4(7) . . . 2_656 ?
O5 Tb1 O2 C12 -7.2(7) 2_556 . . 2_656 ?
O2 Tb1 O2 C12 149.8(7) 2_656 . . 2_656 ?
C52 Tb1 O2 C12 -31.2(7) . . . 2_656 ?
C12 Tb1 O2 C12 154.5(6) . . . 2_656 ?
Tb1 Tb1 O2 C12 149.8(7) 2_656 . . 2_656 ?
O3 Tb1 O2 Tb1 74.96(11) . . . 2_656 ?
O7 Tb1 O2 Tb1 123.59(14) . . . 2_656 ?
O4 Tb1 O2 Tb1 -79.37(12) . . . 2_656 ?
O1 Tb1 O2 Tb1 10.39(16) . . . 2_656 ?
O5 Tb1 O2 Tb1 -99.56(15) . . . 2_656 ?
O6 Tb1 O2 Tb1 154.79(13) . . . 2_656 ?
O5 Tb1 O2 Tb1 -157.00(10) 2_556 . . 2_656 ?
O2 Tb1 O2 Tb1 0.0 2_656 . . 2_656 ?
C52 Tb1 O2 Tb1 178.95(12) . . . 2_656 ?
C12 Tb1 O2 Tb1 4.65(12) . . . 2_656 ?
O2 Tb1 O3 C32 -58.0(3) . . . . ?
O7 Tb1 O3 C32 150.4(4) . . . . ?
O4 Tb1 O3 C32 -20.8(4) . . . . ?
O1 Tb1 O3 C32 71.4(3) . . . . ?
O5 Tb1 O3 C32 116.1(3) . . . . ?
O6 Tb1 O3 C32 -134.6(4) . . . . ?
O5 Tb1 O3 C32 -143.3(3) 2_556 . . . ?
O2 Tb1 O3 C32 18.2(3) 2_656 . . . ?
C52 Tb1 O3 C32 -138.5(3) . . . . ?
C12 Tb1 O3 C32 45.6(3) . . . . ?
Tb1 Tb1 O3 C32 -18.4(3) 2_656 . . . ?
O3 Tb1 O4 C32 -9.0(4) . . . 2_656 ?
O2 Tb1 O4 C32 29.1(3) . . . 2_656 ?
O7 Tb1 O4 C32 -174.7(3) . . . 2_656 ?
O1 Tb1 O4 C32 -92.6(4) . . . 2_656 ?
O5 Tb1 O4 C32 -164.2(4) . . . 2_656 ?
O6 Tb1 O4 C32 89.2(4) . . . 2_656 ?
O5 Tb1 O4 C32 128.7(4) 2_556 . . 2_656 ?
O2 Tb1 O4 C32 -47.3(3) 2_656 . . 2_656 ?
C52 Tb1 O4 C32 109.6(4) . . . 2_656 ?
C12 Tb1 O4 C32 -70.7(4) . . . 2_656 ?
Tb1 Tb1 O4 C32 -11.5(3) 2_656 . . 2_656 ?
O3 Tb1 O5 C52 -107.1(4) . . . 2_556 ?
O2 Tb1 O5 C52 63.9(4) . . . 2_556 ?
O7 Tb1 O5 C52 -142.8(4) . . . 2_556 ?
O4 Tb1 O5 C52 43.8(4) . . . 2_556 ?
O1 Tb1 O5 C52 -61.9(4) . . . 2_556 ?
O6 Tb1 O5 C52 155.3(3) . . . 2_556 ?
O5 Tb1 O5 C52 131.1(4) 2_556 . . 2_556 ?
O2 Tb1 O5 C52 -22.0(4) 2_656 . . 2_556 ?
C52 Tb1 O5 C52 143.6(3) . . . 2_556 ?
C12 Tb1 O5 C52 -42.4(4) . . . 2_556 ?
Tb1 Tb1 O5 C52 8.5(4) 2_656 . . 2_556 ?
O3 Tb1 O5 Tb1 121.77(14) . . . 2_556 ?
O2 Tb1 O5 Tb1 -67.29(17) . . . 2_556 ?
O7 Tb1 O5 Tb1 86.03(12) . . . 2_556 ?
O4 Tb1 O5 Tb1 -87.34(12) . . . 2_556 ?
O1 Tb1 O5 Tb1 166.91(13) . . . 2_556 ?
O6 Tb1 O5 Tb1 24.16(13) . . . 2_556 ?
O5 Tb1 O5 Tb1 0.0 2_556 . . 2_556 ?
O2 Tb1 O5 Tb1 -153.13(10) 2_656 . . 2_556 ?
C52 Tb1 O5 Tb1 12.42(11) . . . 2_556 ?
C12 Tb1 O5 Tb1 -173.52(12) . . . 2_556 ?
Tb1 Tb1 O5 Tb1 -122.64(8) 2_656 . . 2_556 ?
O3 Tb1 O6 C52 -171.2(2) . . . . ?
O2 Tb1 O6 C52 110.9(2) . . . . ?
O7 Tb1 O6 C52 -88.8(2) . . . . ?
O4 Tb1 O6 C52 52.4(2) . . . . ?
O1 Tb1 O6 C52 -124.6(2) . . . . ?
O5 Tb1 O6 C52 -27.8(2) . . . . ?
O5 Tb1 O6 C52 0.1(2) 2_556 . . . ?
O2 Tb1 O6 C52 148.3(2) 2_656 . . . ?
C12 Tb1 O6 C52 -170.8(2) . . . . ?
Tb1 Tb1 O6 C52 126.9(2) 2_656 . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C11 C1 C2 C3 174.2(3) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C1 C2 C3 C31 -173.9(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C31 C3 C4 C5 174.8(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 C51 179.9(3) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
C51 C5 C6 C1 -179.2(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C11 C1 C6 C5 -175.7(3) . . . . ?
C6 C1 C11 C12 97.5(4) . . . . ?
C2 C1 C11 C12 -77.5(5) . . . . ?
Tb1 O1 C12 O2 1.2(4) . . . 2_656 ?
Tb1 O1 C12 C11 -178.8(3) . . . . ?
C1 C11 C12 O1 45.4(5) . . . . ?
C1 C11 C12 O2 -134.6(4) . . . 2_656 ?
C1 C11 C12 Tb1 28(5) . . . . ?
O3 Tb1 C12 O1 97.4(2) . . . . ?
O2 Tb1 C12 O1 168.8(2) . . . . ?
O7 Tb1 C12 O1 22.4(2) . . . . ?
O4 Tb1 C12 O1 -121.1(2) . . . . ?
O5 Tb1 C12 O1 -49.2(2) . . . . ?
O6 Tb1 C12 O1 96.9(3) . . . . ?
O5 Tb1 C12 O1 -64.4(4) 2_556 . . . ?
O2 Tb1 C12 O1 178.9(4) 2_656 . . . ?
C52 Tb1 C12 O1 56.1(11) . . . . ?
Tb1 Tb1 C12 O1 172.1(3) 2_656 . . . ?
O3 Tb1 C12 O2 -81.5(2) . . . 2_656 ?
O2 Tb1 C12 O2 -10.1(3) . . . 2_656 ?
O7 Tb1 C12 O2 -156.4(2) . . . 2_656 ?
O4 Tb1 C12 O2 60.1(2) . . . 2_656 ?
O1 Tb1 C12 O2 -178.9(4) . . . 2_656 ?
O5 Tb1 C12 O2 132.0(2) . . . 2_656 ?
O6 Tb1 C12 O2 -82.0(3) . . . 2_656 ?
O5 Tb1 C12 O2 116.8(3) 2_556 . . 2_656 ?
C52 Tb1 C12 O2 -122.8(10) . . . 2_656 ?
Tb1 Tb1 C12 O2 -6.79(18) 2_656 . . 2_656 ?
O3 Tb1 C12 C11 116(5) . . . . ?
O2 Tb1 C12 C11 -173(5) . . . . ?
O7 Tb1 C12 C11 41(5) . . . . ?
O4 Tb1 C12 C11 -103(5) . . . . ?
O1 Tb1 C12 C11 19(5) . . . . ?
O5 Tb1 C12 C11 -31(5) . . . . ?
O6 Tb1 C12 C11 115(5) . . . . ?
O5 Tb1 C12 C11 -46(5) 2_556 . . . ?
O2 Tb1 C12 C11 -163(5) 2_656 . . . ?
C52 Tb1 C12 C11 75(5) . . . . ?
Tb1 Tb1 C12 C11 -169(5) 2_656 . . . ?
C4 C3 C31 C32 129.2(4) . . . 2_666 ?
C2 C3 C31 C32 -55.3(5) . . . 2_666 ?
Tb1 O3 C32 O4 34.1(6) . . . 2_656 ?
Tb1 O3 C32 C31 -145.8(3) . . . 2_666 ?
C6 C5 C51 C52 96.9(5) . . . 1_666 ?
C4 C5 C51 C52 -83.7(5) . . . 1_666 ?
Tb1 O6 C52 O5 -0.2(4) . . . 2_556 ?
Tb1 O6 C52 C51 -177.9(3) . . . 1_444 ?
O3 Tb1 C52 O6 8.7(2) . . . . ?
O2 Tb1 C52 O6 -64.4(2) . . . . ?
O7 Tb1 C52 O6 83.4(2) . . . . ?
O4 Tb1 C52 O6 -133.9(2) . . . . ?
O1 Tb1 C52 O6 95.8(3) . . . . ?
O5 Tb1 C52 O6 154.4(2) . . . . ?
O5 Tb1 C52 O6 -179.8(4) 2_556 . . . ?
O2 Tb1 C52 O6 -61.9(3) 2_656 . . . ?
C12 Tb1 C52 O6 49.0(11) . . . . ?
Tb1 Tb1 C52 O6 -63.6(2) 2_656 . . . ?
O3 Tb1 C52 O5 -171.5(2) . . . 2_556 ?
O2 Tb1 C52 O5 115.4(2) . . . 2_556 ?
O7 Tb1 C52 O5 -96.8(2) . . . 2_556 ?
O4 Tb1 C52 O5 45.9(2) . . . 2_556 ?
O1 Tb1 C52 O5 -84.5(3) . . . 2_556 ?
O5 Tb1 C52 O5 -25.8(2) . . . 2_556 ?
O6 Tb1 C52 O5 179.8(4) . . . 2_556 ?
O2 Tb1 C52 O5 117.9(3) 2_656 . . 2_556 ?
C12 Tb1 C52 O5 -131.2(10) . . . 2_556 ?
Tb1 Tb1 C52 O5 116.15(19) 2_656 . . 2_556 ?
O3 Tb1 C52 C51 82(9) . . . 1_444 ?
O2 Tb1 C52 C51 9(9) . . . 1_444 ?
O7 Tb1 C52 C51 157(9) . . . 1_444 ?
O4 Tb1 C52 C51 -61(9) . . . 1_444 ?
O1 Tb1 C52 C51 169(8) . . . 1_444 ?
O5 Tb1 C52 C51 -132(9) . . . 1_444 ?
O6 Tb1 C52 C51 73(9) . . . 1_444 ?
O5 Tb1 C52 C51 -107(9) 2_556 . . 1_444 ?
O2 Tb1 C52 C51 11(9) 2_656 . . 1_444 ?
C12 Tb1 C52 C51 122(8) . . . 1_444 ?
Tb1 Tb1 C52 C51 10(9) 2_656 . . 1_444 ?
