#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033690.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_7033690
loop_
_publ_author_name
'Feng, Chang'
'Sun, Jing-Wen'
'Yan, Peng-Fei'
'Li, Yu-Xin'
'Liu, Tian-Qi'
'Sun, Qing-Yan'
'Li, Guang-Ming'
_publ_section_title
;
 Color-tunable and white-light emission of one-dimensional
 l-di-2-thenoyltartaric acid mixed-lanthanide coordination polymers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4640
_journal_page_last               4647
_journal_paper_doi               10.1039/c4dt03457k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C44 H18 O30 S6 Tb2, C H3 O '
_chemical_formula_sum            'C45 H44 O31 S6 Tb2'
_chemical_formula_weight         1567.84
_chemical_name_common            Tb
_chemical_name_systematic        4#Tb
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.717(5)
_cell_length_b                   21.798(5)
_cell_length_c                   30.791(5)
_cell_measurement_reflns_used    18595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.38
_cell_volume                     6522(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            18595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.722
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.98(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11522
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0735
_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)+(0.0928P)²+101.7205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                10519
_reflns_number_total             11522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03457k1.cif
_cod_data_source_block           4#Tb
_cod_depositor_comments
'Adding full bibliography for 7033687--7033690.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C45 H44 Tb2 O31 S6'
_cod_database_code               7033690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
C1 C 0.0258(19) 0.1382(8) 0.5483(5) 0.041(4) Uani 1 1 d .
C2 C 0.0961(16) 0.1851(8) 0.5251(5) 0.042(4) Uani 1 1 d U
C4 C 0.220(2) 0.2753(10) 0.5038(8) 0.064(5) Uani 1 1 d U
C5 C 0.190(2) 0.2500(10) 0.4692(7) 0.060(5) Uani 1 1 d U
C6 C 0.0769(17) 0.2192(7) 0.7354(6) 0.040(4) Uani 1 1 d .
C8 C 0.082(2) 0.3062(12) 0.7794(10) 0.077(7) Uani 1 1 d .
C9 C -0.1695(14) 0.1123(7) 0.6255(4) 0.028(3) Uani 1 1 d U
C10 C -0.0195(12) 0.0936(6) 0.6166(4) 0.020(2) Uani 1 1 d U
H10 H -0.0168 0.0535 0.6022 0.024 Uiso 1 1 calc R
C11 C 0.0624(12) 0.0913(6) 0.6591(4) 0.017(2) Uani 1 1 d U
H11 H 0.0140 0.0642 0.6794 0.021 Uiso 1 1 calc R
C12 C 0.2104(13) 0.0656(5) 0.6521(4) 0.019(2) Uani 1 1 d U
C13 C 0.118(2) 0.3296(9) 0.7394(12) 0.082(9) Uani 1 1 d .
C14 C 0.0605(16) 0.1555(7) 0.7213(5) 0.035(3) Uani 1 1 d .
C15 C 0.0481(14) -0.0359(6) 0.7354(4) 0.021(3) Uani 1 1 d .
C16 C 0.1520(12) -0.0255(6) 0.7738(4) 0.021(3) Uani 1 1 d .
H16 H 0.1603 0.0185 0.7799 0.025 Uiso 1 1 calc R
C17 C 0.2930(13) -0.0525(7) 0.7656(4) 0.025(3) Uani 1 1 d .
H17 H 0.2843 -0.0956 0.7569 0.030 Uiso 1 1 calc R
C18 C 0.3758(14) -0.0178(6) 0.7322(4) 0.023(3) Uani 1 1 d U
C19 C 0.418(3) 0.1552(14) 0.5898(9) 0.093(8) Uani 1 1 d U
H19A H 0.4502 0.1913 0.5751 0.139 Uiso 1 1 calc R
H19B H 0.3364 0.1648 0.6060 0.139 Uiso 1 1 calc R
H19C H 0.3979 0.1239 0.5689 0.139 Uiso 1 1 calc R
C20 C 0.0939(19) -0.0245(13) 0.8477(6) 0.064(6) Uani 1 1 d .
C21 C 0.4865(14) -0.0737(7) 0.8099(5) 0.034(3) Uani 1 1 d U
C22 C 0.5428(16) -0.0709(7) 0.8529(5) 0.037(3) Uani 1 1 d U
C24 C 0.695(2) -0.0782(11) 0.9154(8) 0.072(6) Uani 1 1 d U
C25 C 0.581(2) -0.0533(11) 0.9286(6) 0.063(5) Uani 1 1 d U
C27 C 0.5542(13) -0.0716(6) 0.6181(4) 0.024(3) Uani 1 1 d .
C28 C 0.6965(14) -0.1028(6) 0.6218(4) 0.024(3) Uani 1 1 d .
H28 H 0.7430 -0.0867 0.6476 0.029 Uiso 1 1 calc R
C29 C 0.7847(14) -0.0904(6) 0.5833(4) 0.026(3) Uani 1 1 d U
H29 H 0.7962 -0.0459 0.5806 0.031 Uiso 1 1 calc R
C30 C 0.9246(15) -0.1187(7) 0.5887(5) 0.037(4) Uani 1 1 d .
C31 C 0.6374(16) -0.1892(8) 0.6639(5) 0.038(4) Uani 1 1 d .
C32 C 0.6398(19) -0.2556(11) 0.6650(7) 0.066(6) Uani 1 1 d U
C34 C 0.754(3) -0.0890(11) 0.5077(5) 0.071(5) Uani 1 1 d U
C35 C 0.689(3) -0.1254(11) 0.4698(8) 0.092(7) Uani 1 1 d DU
C38 C 0.305(3) -0.2147(15) 0.5800(10) 0.112(8) Uani 1 1 d DU
H38A H 0.2695 -0.2531 0.5697 0.168 Uiso 1 1 calc R
H38B H 0.3855 -0.2220 0.5974 0.168 Uiso 1 1 calc R
H38C H 0.3295 -0.1894 0.5556 0.168 Uiso 1 1 calc R
C41 C 0.681(3) -0.3598(13) 0.6481(10) 0.092(7) Uani 1 1 d U
C42 C 0.633(3) -0.3561(14) 0.6916(10) 0.088(7) Uani 1 1 d U
C44 C 0.521(3) -0.1666(14) 0.4221(10) 0.119(9) Uani 1 1 d DU
C46 C 0.066(2) -0.0568(8) 0.8851(5) 0.079(7) Uani 1 1 d DU
C48 C 0.060(3) -0.1364(10) 0.9427(6) 0.094(8) Uani 1 1 d DU
C53 C 0.599(3) -0.1340(15) 0.4017(10) 0.142(10) Uani 1 1 d DU
C59 C 0.043(4) -0.0825(11) 0.9601(7) 0.134(12) Uani 1 1 d DU
C88 C 0.730(2) 0.0537(15) 0.8108(7) 0.093(9) Uani 1 1 d .
H88A H 0.7833 0.0500 0.8369 0.140 Uiso 1 1 calc R
H88B H 0.7348 0.0160 0.7948 0.140 Uiso 1 1 calc R
H88C H 0.6358 0.0621 0.8182 0.140 Uiso 1 1 calc R
O1 O -0.0506(15) 0.1014(7) 0.5310(3) 0.055(3) Uani 1 1 d .
O2 O 0.0531(10) 0.1383(4) 0.5909(3) 0.026(2) Uani 1 1 d U
O3 O 0.0676(8) 0.1501(4) 0.6773(3) 0.0228(18) Uani 1 1 d U
O4 O 0.0458(19) 0.1121(5) 0.7445(3) 0.062(4) Uani 1 1 d .
O5 O -0.2317(9) 0.0739(4) 0.6492(3) 0.031(2) Uani 1 1 d U
O6 O -0.2128(12) 0.1602(5) 0.6106(3) 0.039(2) Uani 1 1 d U
O7 O 0.5248(13) 0.1332(6) 0.6196(5) 0.061(4) Uani 1 1 d U
O8 O 0.2147(10) 0.0172(4) 0.6277(3) 0.0230(19) Uani 1 1 d .
O9 O 0.6800(11) -0.0187(5) 0.7082(3) 0.036(3) Uani 1 1 d .
H222 H 0.6365 -0.0438 0.7242 0.043 Uiso 1 1 d R
H223 H 0.7627 -0.0174 0.7171 0.043 Uiso 1 1 d R
O10 O -0.0716(9) -0.0234(5) 0.7433(3) 0.032(2) Uani 1 1 d .
O11 O 0.1007(9) -0.0555(5) 0.7002(3) 0.030(2) Uani 1 1 d .
O12 O 0.9961(10) -0.0943(6) 0.6185(4) 0.046(3) Uani 1 1 d .
O13 O 0.4360(10) 0.0312(4) 0.7434(3) 0.025(2) Uani 1 1 d .
O14 O 0.5479(14) -0.0945(7) 0.7785(4) 0.057(3) Uani 1 1 d .
O15 O 0.3619(9) -0.0484(5) 0.8076(3) 0.029(2) Uani 1 1 d .
O16 O 0.0962(10) -0.0567(5) 0.8113(3) 0.032(2) Uani 1 1 d .
O18 O 0.5983(12) -0.1575(8) 0.6922(4) 0.058(4) Uani 1 1 d .
O19 O 0.6886(10) -0.1686(5) 0.6257(3) 0.033(2) Uani 1 1 d .
O20 O 0.4524(11) -0.1073(5) 0.6170(3) 0.037(2) Uani 1 1 d .
O21 O 0.5510(10) -0.0145(4) 0.6166(3) 0.0239(19) Uani 1 1 d .
O22 O 0.1980(15) -0.1828(6) 0.6068(5) 0.070(4) Uani 1 1 d DU
O23 O 0.3104(11) -0.1622(5) 0.6919(4) 0.038(3) Uani 1 1 d .
H224 H 0.3795 -0.1384 0.6903 0.045 Uiso 1 1 d R
H225 H 0.3086 -0.1839 0.6690 0.045 Uiso 1 1 d R
O24 O 0.7130(11) -0.1125(5) 0.5448(3) 0.033(2) Uani 1 1 d U
O25 O 0.865(2) -0.0568(10) 0.5052(6) 0.103(5) Uani 1 1 d U
O26 O 0.9590(12) -0.1632(6) 0.5668(4) 0.051(3) Uani 1 1 d .
O27 O 0.6123(14) 0.1314(6) 0.7197(4) 0.052(3) Uani 1 1 d .
H226 H 0.6330 0.1120 0.7427 0.062 Uiso 1 1 d R
H227 H 0.5833 0.1667 0.7271 0.062 Uiso 1 1 d R
O28 O 0.3860(8) -0.0353(4) 0.6927(3) 0.0214(19) Uani 1 1 d .
O29 O 0.3070(9) 0.0901(5) 0.6702(3) 0.031(2) Uani 1 1 d .
O30 O 0.100(3) 0.0302(12) 0.8493(8) 0.121(8) Uani 1 1 d U
O31 O 0.2286(13) -0.0679(7) 0.5612(4) 0.061(4) Uani 1 1 d .
O88 O 0.7826(17) 0.1022(8) 0.7851(5) 0.077(4) Uani 1 1 d .
C7A C 0.045(2) 0.2358(9) 0.7827(9) 0.094(8) Uani 0.25 1 d P
C7B C 0.1286(8) 0.2749(2) 0.6994(2) 0.078(2) Uani 0.75 1 d P
S1B S 0.1286(8) 0.2749(2) 0.6994(2) 0.078(2) Uani 0.75 1 d P
S1A S 0.045(2) 0.2358(9) 0.7827(9) 0.094(8) Uani 0.25 1 d P
C3A C 0.1714(11) 0.2420(5) 0.5490(4) 0.085(3) Uani 0.50 1 d P
C3B C 0.0957(9) 0.1887(5) 0.4699(3) 0.064(2) Uani 0.50 1 d P
S2B S 0.0957(9) 0.1887(5) 0.4699(3) 0.064(2) Uani 0.50 1 d P
S2A S 0.1714(11) 0.2420(5) 0.5490(4) 0.085(3) Uani 0.50 1 d P
C26A C 0.6960(10) -0.0972(4) 0.8652(3) 0.071(3) Uani 0.50 1 d P
C26B C 0.4652(9) -0.0384(4) 0.8944(2) 0.0522(18) Uani 0.50 1 d P
S4B S 0.4652(9) -0.0384(4) 0.8944(2) 0.0522(18) Uani 0.50 1 d P
S4A S 0.6960(10) -0.0972(4) 0.8652(3) 0.071(3) Uani 0.50 1 d P
C60A C 0.062(2) -0.0261(8) 0.9321(6) 0.109(6) Uani 0.33 1 d PDU
C60B C 0.0733(8) -0.1305(5) 0.8902(3) 0.097(3) Uani 0.67 1 d PD
S5B S 0.0733(8) -0.1305(5) 0.8902(3) 0.097(3) Uani 0.67 1 d P
S5A S 0.062(2) -0.0261(8) 0.9321(6) 0.109(6) Uani 0.33 1 d PU
C37A C 0.7464(15) -0.0971(6) 0.4200(5) 0.108(4) Uiso 0.50 1 d PD
C37B C 0.5546(19) -0.1784(8) 0.4803(5) 0.131(5) Uiso 0.50 1 d PD
S6B S 0.5546(19) -0.1784(8) 0.4803(5) 0.131(5) Uiso 0.50 1 d PD
S6A S 0.7464(15) -0.0971(6) 0.4200(5) 0.108(4) Uiso 0.50 1 d PD
C33A C 0.688(2) -0.2962(7) 0.6301(8) 0.105(7) Uani 0.33 1 d P
C33B C 0.5911(8) -0.2923(5) 0.7099(3) 0.109(4) Uani 0.67 1 d P
S7B S 0.5911(8) -0.2923(5) 0.7099(3) 0.109(4) Uani 0.67 1 d P
S7A S 0.688(2) -0.2962(7) 0.6301(8) 0.105(7) Uani 0.33 1 d P
Tb1 Tb 0.54034(6) 0.05440(3) 0.67312(2) 0.02125(16) Uani 1 1 d .
Tb2 Tb 0.22413(6) -0.08499(3) 0.64027(2) 0.02179(16) 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'
S S 0.1246 0.1234 '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
O1 C1 O2 123.4(14) . .
O1 C1 C2 123.3(15) . .
O2 C1 C2 113.3(16) . .
C1 C2 C3A 122.7(14) . .
C1 C2 C3B 122.2(15) . .
C3A C2 C3B 114.8(11) . .
C5 C4 C3A 117.8(18) . .
C4 C5 C3B 119.5(16) . .
C14 C6 C7A 119.0(16) . .
C14 C6 C7B 120.7(13) . .
C7A C6 C7B 120.3(13) . .
C13 C8 C7A 118(2) . .
O6 C9 O5 128.4(14) . .
O6 C9 C10 119.2(12) . .
O5 C9 C10 112.4(11) . .
O2 C10 C11 103.7(10) . .
O2 C10 C9 112.5(10) . .
C11 C10 C9 110.4(10) . .
O3 C11 C10 109.2(10) . .
O3 C11 C12 110.5(9) . .
C10 C11 C12 111.9(9) . .
O29 C12 O8 126.8(12) . .
O29 C12 C11 119.4(10) . .
O8 C12 C11 113.7(11) . .
C8 C13 C7B 113.6(17) . .
O4 C14 O3 122.1(14) . .
O4 C14 C6 126.0(15) . .
O3 C14 C6 111.9(13) . .
O10 C15 O11 128.9(13) . .
O10 C15 C16 115.5(11) . .
O11 C15 C16 115.6(11) . .
O16 C16 C17 106.8(10) . .
O16 C16 C15 107.0(10) . .
C17 C16 C15 113.6(11) . .
O15 C17 C18 109.2(10) . .
O15 C17 C16 104.1(10) . .
C18 C17 C16 113.7(11) . .
O13 C18 O28 118.3(12) . .
O13 C18 C17 118.9(11) . .
O28 C18 C17 122.8(12) . .
O13 C18 Tb1 57.0(6) . .
O28 C18 Tb1 61.3(7) . .
C17 C18 Tb1 175.9(9) . .
O30 C20 O16 124(2) . .
O30 C20 C46 119(2) . .
O16 C20 C46 116(2) . .
O14 C21 O15 123.8(13) . .
O14 C21 C22 124.0(13) . .
O15 C21 C22 112.2(13) . .
C21 C22 C26A 123.1(13) . .
C21 C22 C26B 124.2(12) . .
C26A C22 C26B 112.7(9) . .
C25 C24 C26A 114.6(15) . .
C24 C25 C26B 119.1(16) . .
O21 C27 O20 126.7(13) . .
O21 C27 C28 117.7(12) . .
O20 C27 C28 115.6(12) . .
O19 C28 C29 106.2(10) . .
O19 C28 C27 113.4(11) . .
C29 C28 C27 112.0(11) . .
O24 C29 C28 108.2(11) . .
O24 C29 C30 112.8(11) . .
C28 C29 C30 110.9(12) . .
O26 C30 O12 125.5(14) . .
O26 C30 C29 120.6(14) . .
O12 C30 C29 113.8(12) . .
O18 C31 O19 124.5(16) . .
O18 C31 C32 125.3(16) . .
O19 C31 C32 110.2(16) . .
C31 C32 C33A 126.2(16) . .
C31 C32 C33B 119.7(17) . .
C33A C32 C33B 114.0(16) . .
O25 C34 O24 121.1(18) . .
O25 C34 C35 125(2) . .
O24 C34 C35 110(2) . .
C34 C35 C37A 110.8(19) . .
C34 C35 C37B 119.7(19) . .
C37A C35 C37B 128.7(15) . .
C42 C41 C33A 108(2) . .
C41 C42 C33B 119(2) . .
C53 C44 C37B 118(2) . .
C20 C46 C60A 123.3(18) . .
C20 C46 C60B 125.7(17) . .
C60A C46 C60B 109.3(11) . .
C59 C48 C60B 110.4(14) . .
C44 C53 C37A 128(3) . .
C48 C59 C60A 118.9(16) . .
C1 O2 C10 116.1(12) . .
C14 O3 C11 118.4(10) . .
C9 O5 Tb1 138.1(9) . 1_455
C19 O7 Tb1 135.5(14) . .
C12 O8 Tb2 134.7(7) . .
C15 O11 Tb2 171.9(9) . .
C30 O12 Tb2 140.1(9) . 1_655
C18 O13 Tb1 97.2(7) . .
C21 O15 C17 116.0(10) . .
C20 O16 C16 115.6(14) . .
C31 O19 C28 115.0(11) . .
C27 O20 Tb2 126.7(9) . .
C27 O21 Tb1 128.8(8) . .
C38 O22 Tb2 125.4(16) . .
C34 O24 C29 115.7(14) . .
C18 O28 Tb2 133.9(8) . .
C18 O28 Tb1 92.5(8) . .
Tb2 O28 Tb1 123.6(3) . .
C12 O29 Tb1 127.2(8) . .
C6 C7A C8 97(2) . .
C13 C7B C6 90.5(13) . .
C2 C3A C4 94.8(12) . .
C5 C3B C2 92.8(11) . .
C24 C26A C22 97.3(11) . .
C25 C26B C22 95.9(11) . .
C59 C60A C46 100.3(12) . .
C46 C60B C48 99.9(10) . .
C53 C37A C35 81.9(14) . .
C35 C37B C44 82.0(14) . .
C32 C33A C41 105.8(19) . .
C42 C33B C32 93.2(15) . .
O21 Tb1 O27 158.1(4) . .
O21 Tb1 O9 83.0(4) . .
O27 Tb1 O9 91.8(4) . .
O21 Tb1 O5 80.8(3) . 1_655
O27 Tb1 O5 77.3(4) . 1_655
O9 Tb1 O5 74.1(3) . 1_655
O21 Tb1 O7 87.2(4) . .
O27 Tb1 O7 85.7(5) . .
O9 Tb1 O7 147.2(4) . .
O5 Tb1 O7 73.5(4) 1_655 .
O21 Tb1 O29 103.1(3) . .
O27 Tb1 O29 94.2(4) . .
O9 Tb1 O29 141.3(3) . .
O5 Tb1 O29 144.4(3) 1_655 .
O7 Tb1 O29 71.4(4) . .
O21 Tb1 O13 123.6(3) . .
O27 Tb1 O13 74.1(4) . .
O9 Tb1 O13 72.1(3) . .
O5 Tb1 O13 134.4(3) 1_655 .
O7 Tb1 O13 137.3(4) . .
O29 Tb1 O13 73.0(3) . .
O21 Tb1 O28 72.7(3) . .
O27 Tb1 O28 126.1(4) . .
O9 Tb1 O28 73.2(3) . .
O5 Tb1 O28 139.8(3) 1_655 .
O7 Tb1 O28 133.0(4) . .
O29 Tb1 O28 72.5(3) . .
O13 Tb1 O28 52.0(3) . .
O21 Tb1 C18 98.3(3) . .
O27 Tb1 C18 99.9(4) . .
O9 Tb1 C18 70.2(4) . .
O5 Tb1 C18 144.1(3) 1_655 .
O7 Tb1 C18 142.4(4) . .
O29 Tb1 C18 71.1(4) . .
O13 Tb1 C18 25.8(3) . .
O28 Tb1 C18 26.2(3) . .
O8 Tb2 O11 80.8(3) . .
O8 Tb2 O12 89.9(4) . 1_455
O11 Tb2 O12 75.9(4) . 1_455
O8 Tb2 O20 100.8(4) . .
O11 Tb2 O20 141.9(3) . .
O12 Tb2 O20 141.6(3) 1_455 .
O8 Tb2 O22 143.4(4) . .
O11 Tb2 O22 122.9(5) . .
O12 Tb2 O22 72.3(5) 1_455 .
O20 Tb2 O22 77.7(4) . .
O8 Tb2 O23 142.8(4) . .
O11 Tb2 O23 81.4(4) . .
O12 Tb2 O23 116.8(4) 1_455 .
O20 Tb2 O23 74.8(4) . .
O22 Tb2 O23 72.8(5) . .
O8 Tb2 O31 71.5(4) . .
O11 Tb2 O31 139.7(4) . .
O12 Tb2 O31 75.3(4) 1_455 .
O20 Tb2 O31 73.6(4) . .
O22 Tb2 O31 73.1(5) . .
O23 Tb2 O31 137.4(4) . .
O8 Tb2 O28 73.1(3) . .
O11 Tb2 O28 71.8(3) . .
O12 Tb2 O28 145.4(3) 1_455 .
O20 Tb2 O28 72.3(3) . .
O22 Tb2 O28 137.3(4) . .
O23 Tb2 O28 70.4(4) . .
O31 Tb2 O28 124.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.22(2) .
C1 O2 1.340(18) .
C1 C2 1.42(2) .
C2 C3A 1.62(2) .
C2 C3B 1.703(17) .
C4 C5 1.23(3) .
C4 C3A 1.64(2) .
C5 C3B 1.62(2) .
C6 C14 1.46(2) .
C6 C7A 1.53(3) .
C6 C7B 1.720(18) .
C8 C13 1.38(4) .
C8 C7A 1.58(3) .
C9 O6 1.216(17) .
C9 O5 1.262(16) .
C9 C10 1.539(18) .
C10 O2 1.441(14) .
C10 C11 1.533(16) .
C11 O3 1.399(15) .
C11 C12 1.558(17) .
C12 O29 1.215(15) .
C12 O8 1.296(15) .
C13 C7B 1.72(2) .
C14 O4 1.195(19) .
C14 O3 1.363(18) .
C15 O10 1.219(17) .
C15 O11 1.272(16) .
C15 C16 1.571(17) .
C16 O16 1.447(15) .
C16 C17 1.513(17) .
C17 O15 1.459(15) .
C17 C18 1.509(18) .
C18 O13 1.267(16) .
C18 O28 1.279(16) .
C18 Tb1 2.889(13) .
C19 O7 1.46(3) .
C20 O30 1.19(3) .
C20 O16 1.32(2) .
C20 C46 1.38(2) .
C21 O14 1.223(19) .
C21 O15 1.332(17) .
C21 C22 1.43(2) .
C22 C26A 1.641(18) .
C22 C26B 1.644(18) .
C24 C25 1.30(3) .
C24 C26A 1.60(3) .
C25 C26B 1.58(2) .
C27 O21 1.245(16) .
C27 O20 1.260(17) .
C27 C28 1.545(18) .
C28 O19 1.441(17) .
C28 C29 1.489(17) .
C29 O24 1.457(15) .
C29 C30 1.50(2) .
C30 O26 1.228(18) .
C30 O12 1.269(19) .
C31 O18 1.18(2) .
C31 O19 1.355(17) .
C31 C32 1.45(3) .
C32 C33A 1.47(3) .
C32 C33B 1.667(19) .
C34 O25 1.29(3) .
C34 O24 1.31(2) .
C34 C35 1.54(3) .
C35 C37A 1.74(3) .
C35 C37B 1.78(3) .
C38 O22 1.501(18) .
C41 C42 1.42(4) .
C41 C33A 1.50(3) .
C42 C33B 1.55(3) .
C44 C53 1.215(19) .
C44 C37B 1.84(3) .
C46 C60A 1.596(17) .
C46 C60B 1.615(16) .
C48 C59 1.301(14) .
C48 C60B 1.628(16) .
C53 C37A 1.73(4) .
C59 C60A 1.513(17) .
C88 O88 1.42(3) .
O5 Tb1 2.373(9) 1_455
O7 Tb1 2.385(12) .
O8 Tb2 2.263(9) .
O9 Tb1 2.355(10) .
O11 Tb2 2.293(9) .
O12 Tb2 2.323(10) 1_655
O13 Tb1 2.443(8) .
O20 Tb2 2.381(11) .
O21 Tb1 2.301(9) .
O22 Tb2 2.382(13) .
O23 Tb2 2.462(10) .
O27 Tb1 2.317(12) .
O28 Tb2 2.501(8) .
O28 Tb1 2.536(9) .
O29 Tb1 2.399(9) .
O31 Tb2 2.463(11) .
Tb1 O5 2.373(9) 1_655
Tb2 O12 2.323(10) 1_455
