#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:04:11 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347148.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_4347148
loop_
_publ_author_name
'Wang, Suna'
'Cao, Tingting'
'Yan, Hui'
'Li, Yunwu'
'Lu, Jing'
'Ma, Ranran'
'Li, Dacheng'
'Dou, Jianmin'
'Bai, Junfeng'
_publ_section_title
;
 Functionalization of Microporous Lanthanide-Based Metal-Organic
 Frameworks by Dicarboxylate Ligands with Methyl-Substituted
 Thieno[2,3-b]thiophene Groups: Sensing Activities and Magnetic
 Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5139
_journal_page_last               5151
_journal_paper_doi               10.1021/acs.inorgchem.5b02801
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C20 H24 N O9 S3 Tb'
_chemical_formula_weight         677.53
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.605(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.935(3)
_cell_length_b                   12.3434(4)
_cell_length_c                   22.869(2)
_cell_measurement_reflns_used    3466
_cell_measurement_temperature    124(3)
_cell_measurement_theta_max      71.28
_cell_measurement_theta_min      4.08
_cell_volume                     5301.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(3)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9672
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    15.745
_exptl_absorpt_correction_T_max  0.3656
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.180
_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     424
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     1517
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0542
_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)+(0.0630P)²+25.8139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3842
_reflns_number_total             4747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02801_si_006.cif
_cod_data_source_block           1424436
_cod_original_cell_volume        5301.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.877579(18) 0.27606(3) 0.12472(2) 0.00911(13) Uani 1 1 d U . .
S1 S 0.9195(2) 0.6524(3) 0.1686(2) 0.0214(7) Uani 0.50 1 d PDU . .
S2 S 0.9196(2) 0.9054(3) 0.1729(2) 0.0220(7) Uani 0.50 1 d PDU . .
S5 S 0.8993(2) 0.3954(3) 0.3629(2) 0.0198(5) Uani 0.545(3) 1 d PU A 1
S6 S 0.86513(19) 0.4994(3) 0.4582(2) 0.0180(5) Uani 0.545(3) 1 d PU A 1
S5' S 0.7468(2) 0.4963(3) 0.1906(3) 0.0190(6) Uani 0.455(3) 1 d PU A 2
S6' S 0.7124(2) 0.5974(3) 0.2859(2) 0.0202(6) Uani 0.455(3) 1 d PU A 2
N1 N 0.5740(5) 0.6965(7) 0.6117(5) 0.0532(13) Uani 1 1 d U . .
O1 O 0.8088(2) 0.3967(4) 0.1370(3) 0.0169(6) Uani 1 1 d U . .
O2 O 0.9010(2) 0.3133(4) 0.2476(3) 0.0158(6) Uani 1 1 d U . .
O3 O 0.7085(2) 0.6748(4) 0.3976(3) 0.0211(7) Uani 1 1 d U . .
O4 O 0.8117(2) 0.6142(4) 0.5134(3) 0.0197(7) Uani 1 1 d U . .
O5 O 0.9498(2) 0.4270(4) 0.1852(3) 0.0179(7) Uani 1 1 d U . .
O6 O 0.9404(3) 1.1279(4) 0.2018(3) 0.0218(8) Uani 1 1 d U . .
O7 O 0.9632(3) 0.2649(4) 0.1143(3) 0.0213(9) Uani 1 1 d U . .
H7A H 0.9482 0.2214 0.0765 0.032 Uiso 1 1 d R . .
H7C H 1.0025 0.2418 0.1587 0.032 Uiso 1 1 d R . .
O8 O 0.8354(2) 0.1503(4) 0.0154(3) 0.0238(10) Uani 1 1 d U . .
H8A H 0.8594 0.1314 0.0045 0.036 Uiso 1 1 d R . .
H8C H 0.7913 0.1451 -0.0266 0.036 Uiso 1 1 d R . .
O10 O 0.5705(4) 0.6539(6) 0.5132(4) 0.0527(13) Uani 1 1 d U . .
C1 C 0.8477(3) 0.3753(5) 0.2107(4) 0.0156(7) Uani 1 1 d U A .
C2 C 0.8308(4) 0.4222(6) 0.2552(4) 0.0179(7) Uani 1 1 d U . .
C3 C 0.8489(8) 0.4635(11) 0.3732(8) 0.0187(9) Uani 0.545(3) 1 d PU A 1
C4 C 0.7877(9) 0.5063(12) 0.3030(10) 0.0183(9) Uani 0.545(3) 1 d PU A 1
C5 C 0.7806(4) 0.5689(6) 0.3935(4) 0.0186(8) Uani 1 1 d U . .
C6 C 0.7652(4) 0.6230(6) 0.4377(4) 0.0181(8) Uani 1 1 d U A .
C7 C 1.0000 0.4728(7) 0.2500 0.0149(9) Uani 1 2 d SU . .
C8 C 1.0000 0.5935(7) 0.2500 0.0167(10) Uani 1 2 d SDU . .
C9 C 0.9569(7) 0.7780(9) 0.2101(10) 0.0185(12) Uani 0.50 1 d PDU . .
C10 C 1.0280(7) 0.7765(10) 0.2786(11) 0.0179(11) Uani 0.50 1 d PDU . .
C11 C 0.7171(8) 0.5201(11) 0.1511(9) 0.0217(15) Uani 0.545(3) 1 d PU A 1
H11A H 0.7265 0.5073 0.1178 0.033 Uiso 0.545(3) 1 calc PR A 1
H11B H 0.7106 0.5963 0.1524 0.033 Uiso 0.545(3) 1 calc PR A 1
H11C H 0.6748 0.4819 0.1293 0.033 Uiso 0.545(3) 1 calc PR A 1
C12 C 0.6734(8) 0.6103(11) 0.2474(8) 0.0218(15) Uani 0.545(3) 1 d PU A 1
H12A H 0.6502 0.6209 0.2663 0.033 Uiso 0.545(3) 1 calc PR A 1
H12B H 0.6457 0.5614 0.2024 0.033 Uiso 0.545(3) 1 calc PR A 1
H12C H 0.6776 0.6786 0.2310 0.033 Uiso 0.545(3) 1 calc PR A 1
C13 C 1.1283(7) 0.6388(10) 0.3791(8) 0.0203(13) Uani 0.50 1 d PDU . .
H13A H 1.1319 0.6298 0.4235 0.030 Uiso 0.50 1 d PR . .
H13B H 1.1599 0.6955 0.3914 0.030 Uiso 0.50 1 d PR . .
H13C H 1.1412 0.5723 0.3701 0.030 Uiso 0.50 1 d PR . .
C14 C 1.1313(7) 0.9112(10) 0.3781(8) 0.0194(13) Uani 0.50 1 d PDU . .
H14A H 1.1427 0.9831 0.3739 0.029 Uiso 0.50 1 d PR . .
H14B H 1.1616 0.8599 0.3825 0.029 Uiso 0.50 1 d PR . .
H14C H 1.1383 0.9066 0.4251 0.029 Uiso 0.50 1 d PR . .
C15 C 0.7798(7) 0.4799(11) 0.2364(9) 0.0188(9) Uani 0.545(3) 1 d PU A 1
C16 C 0.7482(8) 0.5621(11) 0.3161(8) 0.0190(9) Uani 0.545(3) 1 d PU A 1
C17 C 0.5300(6) 0.6042(9) 0.5953(6) 0.0553(15) Uani 1 1 d U . .
H17A H 0.5444 0.5806 0.6452 0.066 Uiso 1 1 calc R . .
H17B H 0.5373 0.5444 0.5741 0.066 Uiso 1 1 calc R . .
C18 C 0.4541(6) 0.6341(10) 0.5366(7) 0.0663(19) Uani 1 1 d U . .
H18A H 0.4485 0.7029 0.5512 0.099 Uiso 1 1 calc R . .
H18B H 0.4276 0.5800 0.5367 0.099 Uiso 1 1 calc R . .
H18C H 0.4368 0.6390 0.4837 0.099 Uiso 1 1 calc R . .
C19 C 0.6036(6) 0.7699(9) 0.6809(7) 0.0574(15) Uani 1 1 d U . .
H19A H 0.5681 0.7791 0.6836 0.069 Uiso 1 1 calc R . .
H19B H 0.6124 0.8405 0.6706 0.069 Uiso 1 1 calc R . .
C20 C 0.6718(7) 0.7291(9) 0.7616(7) 0.069(2) Uani 1 1 d U . .
H20A H 0.6646 0.6568 0.7704 0.104 Uiso 1 1 calc R . .
H20B H 0.6850 0.7757 0.8038 0.104 Uiso 1 1 calc R . .
H20C H 0.7090 0.7289 0.7619 0.104 Uiso 1 1 calc R . .
C21 C 0.5895(6) 0.7127(9) 0.5678(7) 0.0557(15) Uani 1 1 d U . .
H21 H 0.6167 0.7732 0.5796 0.067 Uiso 1 1 calc R . .
C22 C 1.0000 1.0814(7) 0.2500 0.0174(12) Uani 1 2 d SU . .
C23 C 1.0529(7) 0.6681(9) 0.3039(8) 0.0179(11) Uani 0.50 1 d PDU . .
C24 C 1.0539(7) 0.8859(10) 0.3029(8) 0.0185(11) Uani 0.50 1 d PDU . .
C25 C 1.0000 0.9618(7) 0.2500 0.0167(10) Uani 1 2 d SDU . .
C3' C 0.8209(10) 0.4826(14) 0.3426(12) 0.0183(9) Uani 0.455(3) 1 d PU A 2
C4' C 0.7602(9) 0.5257(13) 0.2734(10) 0.0189(10) Uani 0.455(3) 1 d PU A 2
C11' C 0.9271(9) 0.3613(14) 0.3936(10) 0.0224(17) Uani 0.455(3) 1 d PU A 2
H11D H 0.9538 0.3573 0.3787 0.034 Uiso 0.455(3) 1 calc PR A 2
H11E H 0.9165 0.2894 0.3988 0.034 Uiso 0.455(3) 1 calc PR A 2
H11F H 0.9546 0.3986 0.4442 0.034 Uiso 0.455(3) 1 calc PR A 2
C12' C 0.8949(9) 0.4705(14) 0.4972(10) 0.0218(16) Uani 0.455(3) 1 d PU A 2
H12D H 0.9021 0.5190 0.5351 0.033 Uiso 0.455(3) 1 calc PR A 2
H12E H 0.9363 0.4711 0.5049 0.033 Uiso 0.455(3) 1 calc PR A 2
H12F H 0.8871 0.3985 0.5056 0.033 Uiso 0.455(3) 1 calc PR A 2
C15' C 0.8592(9) 0.4214(13) 0.3299(10) 0.0194(9) Uani 0.455(3) 1 d PU A 2
C16' C 0.8315(9) 0.5062(13) 0.4132(11) 0.0196(9) Uani 0.455(3) 1 d PU A 2
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'
S S 0.3331 0.5567 '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
O6 Tb1 O3 78.50(18) 1_545 4_645
O6 Tb1 O4 157.92(17) 1_545 6_565
O3 Tb1 O4 102.15(17) 4_645 6_565
O6 Tb1 O5 109.52(16) 1_545 .
O3 Tb1 O5 147.02(17) 4_645 .
O4 Tb1 O5 82.17(16) 6_565 .
O6 Tb1 O7 79.17(18) 1_545 .
O3 Tb1 O7 140.82(17) 4_645 .
O4 Tb1 O7 87.42(17) 6_565 .
O5 Tb1 O7 71.42(16) . .
O6 Tb1 O8 81.86(17) 1_545 .
O3 Tb1 O8 75.37(16) 4_645 .
O4 Tb1 O8 77.05(17) 6_565 .
O5 Tb1 O8 136.53(16) . .
O7 Tb1 O8 69.90(15) . .
O6 Tb1 O2 77.63(16) 1_545 .
O3 Tb1 O2 78.00(16) 4_645 .
O4 Tb1 O2 124.31(16) 6_565 .
O5 Tb1 O2 72.95(16) . .
O7 Tb1 O2 127.29(15) . .
O8 Tb1 O2 149.06(16) . .
O6 Tb1 O1 125.64(16) 1_545 .
O3 Tb1 O1 71.72(17) 4_645 .
O4 Tb1 O1 74.22(15) 6_565 .
O5 Tb1 O1 78.31(16) . .
O7 Tb1 O1 146.44(16) . .
O8 Tb1 O1 129.86(15) . .
O2 Tb1 O1 52.60(14) . .
O6 Tb1 C1 101.71(18) 1_545 .
O3 Tb1 C1 72.55(18) 4_645 .
O4 Tb1 C1 99.46(18) 6_565 .
O5 Tb1 C1 74.48(18) . .
O7 Tb1 C1 143.90(18) . .
O8 Tb1 C1 146.20(17) . .
O2 Tb1 C1 26.37(16) . .
O1 Tb1 C1 26.24(16) . .
C23 S1 C13 170.4(16) 2_755 2_755
C13 S1 C9 126.0(9) 2_755 .
C13 S1 C8 144.9(9) 2_755 .
C9 S1 C8 89.0(5) . .
C13 S1 C10 133.9(9) 2_755 2_755
C8 S1 C10 81.2(5) . 2_755
C24 S2 C14 157.9(16) 2_755 2_755
C24 S2 C25 49.9(13) 2_755 .
C14 S2 C25 151.5(8) 2_755 .
C14 S2 C9 118.8(9) 2_755 .
C25 S2 C9 89.6(5) . .
C14 S2 C10 126.1(9) 2_755 2_755
C25 S2 C10 82.2(5) . 2_755
C3 S5 C2 88.4(5) . .
C3 S6 C5 89.1(5) . .
C4' S5' C2 89.5(6) . .
C4' S6' C5 89.1(6) . .
C21 N1 C17 120.8(9) . .
C21 N1 C19 120.4(9) . .
C17 N1 C19 118.8(7) . .
C1 O1 Tb1 92.8(4) . .
C1 O2 Tb1 93.1(4) . .
C6 O3 Tb1 156.9(4) . 4_655
C6 O4 Tb1 138.7(5) . 6_566
C7 O5 Tb1 146.3(4) . .
C22 O6 Tb1 147.0(5) . 1_565
O1 C1 O2 121.4(6) . .
O1 C1 C2 119.7(6) . .
O2 C1 C2 118.9(6) . .
O1 C1 Tb1 60.9(3) . .
O2 C1 Tb1 60.5(3) . .
C2 C1 Tb1 177.4(5) . .
C15 C2 C15' 87.9(10) . .
C15 C2 C1 135.4(8) . .
C15' C2 C1 136.7(9) . .
C15 C2 S5 111.8(7) . .
C1 C2 S5 112.7(5) . .
C15' C2 S5' 110.0(8) . .
C1 C2 S5' 113.3(5) . .
S5 C2 S5' 134.0(4) . .
C4 C3 S5 114.3(9) . .
C4 C3 S6 113.8(9) . .
S5 C3 S6 131.6(9) . .
C3 C4 C16 111.3(12) . .
C3 C4 C15 111.1(12) . .
C16 C4 C15 137.6(15) . .
C16' C5 C16 89.0(10) . .
C16' C5 C6 135.5(9) . .
C16 C5 C6 135.5(8) . .
C16 C5 S6 110.7(7) . .
C6 C5 S6 113.7(5) . .
C16' C5 S6' 112.9(9) . .
C6 C5 S6' 111.6(5) . .
S6 C5 S6' 134.4(4) . .
O3 C6 O4 125.5(6) . .
O3 C6 C5 117.9(6) . .
O4 C6 C5 116.6(6) . .
O5 C7 O5 125.9(8) . 2_755
O5 C7 C8 117.1(4) . .
O5 C7 C8 117.1(4) 2_755 .
C23 C8 C23 96.7(12) . 2_755
C23 C8 C7 131.7(6) . .
C23 C8 C7 131.7(6) 2_755 .
C23 C8 S1 113.5(8) 2_755 2_755
C7 C8 S1 114.9(3) . 2_755
C23 C8 S1 113.5(8) . .
C7 C8 S1 114.9(3) . .
S1 C8 S1 130.3(6) 2_755 .
C10 C9 C24 102(4) 2_755 2_755
C24 C9 C10 100.1(12) 2_755 .
C10 C9 C23 94(4) 2_755 2_755
C24 C9 C23 160.6(15) 2_755 2_755
C10 C9 C23 98.1(11) . 2_755
C24 C9 C9 99.2(8) 2_755 2_755
C23 C9 C9 98.6(8) 2_755 2_755
C10 C9 S1 110(4) 2_755 .
C24 C9 S1 144.3(11) 2_755 .
C10 C9 S1 114.9(10) . .
C9 C9 S1 115.4(5) 2_755 .
C10 C9 S2 117(4) 2_755 .
C10 C9 S2 115.4(11) . .
C23 C9 S2 146.1(11) 2_755 .
C9 C9 S2 114.6(4) 2_755 .
S1 C9 S2 129.4(8) . .
C9 C10 C10 161(10) 2_755 2_755
C9 C10 C9 164(8) 2_755 .
C9 C10 C23 75(4) 2_755 .
C10 C10 C23 110.0(7) 2_755 .
C9 C10 C23 110.7(12) . .
C9 C10 C24 67(4) 2_755 .
C10 C10 C24 110.0(7) 2_755 .
C9 C10 C24 109.3(12) . .
C23 C10 C24 140.0(12) . .
C9 C10 S1 62(4) 2_755 2_755
C10 C10 S1 123.7(4) 2_755 2_755
C9 C10 S1 124.4(11) . 2_755
C24 C10 S1 126.3(10) . 2_755
C9 C10 S2 55(4) 2_755 2_755
C10 C10 S2 121.9(5) 2_755 2_755
C9 C10 S2 121.3(11) . 2_755
C23 C10 S2 128.0(10) . 2_755
S1 C10 S2 114.3(7) 2_755 2_755
C2 C15 C4 114.3(13) . .
C2 C15 C11 123.4(11) . .
C4 C15 C11 122.3(12) . .
C5 C16 C4 114.8(12) . .
C5 C16 C12 121.5(10) . .
C4 C16 C12 123.7(12) . .
N1 C17 C18 110.7(9) . .
N1 C19 C20 113.8(10) . .
O10 C21 N1 124.5(10) . .
O6 C22 O6 125.7(8) 2_755 .
O6 C22 C25 117.1(4) 2_755 .
O6 C22 C25 117.1(4) . .
S1 C23 C9 118.8(16) 2_755 2_755
S1 C23 C8 118.4(16) 2_755 .
C9 C23 C8 122.5(12) 2_755 .
S1 C23 C10 129.8(17) 2_755 .
C8 C23 C10 111.7(11) . .
C9 C23 C13 112.8(11) 2_755 .
C8 C23 C13 124.5(10) . .
C10 C23 C13 123.8(11) . .
S2 C24 C9 124.7(17) 2_755 2_755
S2 C24 C25 112.4(16) 2_755 .
C9 C24 C25 122.5(12) 2_755 .
S2 C24 C10 135.6(18) 2_755 .
C25 C24 C10 111.9(11) . .
C9 C24 C14 111.2(11) 2_755 .
C25 C24 C14 126.2(10) . .
C10 C24 C14 121.9(11) . .
C24 C25 C24 96.1(12) 2_755 .
C24 C25 C22 132.0(6) 2_755 .
C24 C25 C22 132.0(6) . .
C24 C25 S2 113.8(8) . .
C22 C25 S2 114.3(3) . .
C24 C25 S2 113.8(8) 2_755 2_755
C22 C25 S2 114.3(3) . 2_755
S2 C25 S2 131.5(6) . 2_755
C4' C3' C15' 112.5(14) . .
C4' C3' C16' 113.1(14) . .
C15' C3' C16' 134.3(18) . .
C3' C4' S6' 113.8(11) . .
C3' C4' S5' 113.3(11) . .
S6' C4' S5' 132.9(11) . .
C2 C15' C3' 114.5(15) . .
C2 C15' C11' 119.8(13) . .
C3' C15' C11' 125.6(15) . .
C5 C16' C3' 110.9(15) . .
C5 C16' C12' 124.7(13) . .
C3' C16' C12' 124.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.269(5) 1_545
Tb1 O3 2.288(4) 4_645
Tb1 O4 2.288(5) 6_565
Tb1 O5 2.306(5) .
Tb1 O7 2.396(4) .
Tb1 O8 2.466(5) .
Tb1 O2 2.476(4) .
Tb1 O1 2.485(4) .
Tb1 C1 2.840(6) .
S1 C23 0.569(12) 2_755
S1 C13 0.944(12) 2_755
S1 C9 1.725(12) .
S1 C8 1.730(5) .
S1 C10 1.841(13) 2_755
S2 C24 0.558(12) 2_755
S2 C14 0.992(12) 2_755
S2 C25 1.693(5) .
S2 C9 1.732(11) .
S2 C10 1.878(13) 2_755
S5 C3 1.699(13) .
S5 C2 1.816(7) .
S6 C3 1.740(12) .
S6 C5 1.804(7) .
S5' C4' 1.711(15) .
S5' C2 1.824(8) .
S6' C4' 1.701(15) .
S6' C5 1.818(8) .
N1 C21 1.329(11) .
N1 C17 1.466(12) .
N1 C19 1.497(13) .
O1 C1 1.257(8) .
O2 C1 1.263(8) .
O3 C6 1.246(8) .
O3 Tb1 2.288(4) 4_655
O4 C6 1.258(8) .
O4 Tb1 2.288(5) 6_566
O5 C7 1.245(6) .
O6 C22 1.258(6) .
O6 Tb1 2.269(5) 1_565
O10 C21 1.217(12) .
C1 C2 1.477(8) .
C2 C15 1.288(14) .
C2 C15' 1.315(16) .
C3 C4 1.364(18) .
C4 C16 1.425(17) .
C4 C15 1.427(17) .
C5 C16' 1.313(17) .
C5 C16 1.340(14) .
C5 C6 1.478(8) .
C7 O5 1.245(6) 2_755
C7 C8 1.490(12) .
C8 C23 1.385(12) .
C8 C23 1.385(12) 2_755
C8 S1 1.730(5) 2_755
C9 C10 0.28(2) 2_755
C9 C24 1.352(18) 2_755
C9 C10 1.368(12) .
C9 C23 1.377(18) 2_755
C9 C9 1.64(3) 2_755
C10 C9 0.28(2) 2_755
C10 C10 1.10(3) 2_755
C10 C23 1.424(14) .
C10 C24 1.438(14) .
C10 S1 1.841(13) 2_755
C10 S2 1.878(13) 2_755
C11 C15 1.523(17) .
C12 C16 1.544(17) .
C13 S1 0.944(12) 2_755
C13 C23 1.508(13) .
C14 S2 0.992(12) 2_755
C14 C24 1.524(13) .
C17 C18 1.474(15) .
C19 C20 1.512(15) .
C22 O6 1.258(6) 2_755
C22 C25 1.476(11) .
C23 S1 0.569(12) 2_755
C23 C9 1.377(18) 2_755
C24 S2 0.558(12) 2_755
C24 C9 1.352(18) 2_755
C24 C25 1.400(12) .
C25 C24 1.400(12) 2_755
C25 S2 1.693(5) 2_755
C3' C4' 1.35(2) .
C3' C15' 1.43(2) .
C3' C16' 1.47(2) .
C11' C15' 1.50(2) .
C12' C16' 1.49(2) .
