#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203037.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_7203037
loop_
_publ_author_name
'Deacon, Glen B.'
'Hein, Stefanie'
'Junk, Peter C.'
'Jüstel, Thomas'
'Lee, Winnie'
'Turner, David R.'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part II.
 Yttrium and terbium
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1110
_journal_paper_doi               10.1039/b708589c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C25 H28 N3 O16 S2 Tb1'
_chemical_formula_sum            'C25 H28 N3 O16 S2 Tb'
_chemical_formula_weight         849.54
_chemical_name_common            {[Tb(4-NO2BA)3(DMSO)(H2O)2].DMSO}n
_chemical_name_systematic
;
poly{[bis(aqua)(dimethylsulphoxide)tris(4-nitrobenzoato)terbium
(III)].dimethylsulphoxide}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                98.894(2)
_cell_angle_beta                 96.585(1)
_cell_angle_gamma                107.184(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9572(3)
_cell_length_b                   10.5317(4)
_cell_length_c                   15.9559(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1556.36(10)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13670
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  0.8259
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0381
_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)+(0.0217P)²+1.9598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                6007
_reflns_number_total             7013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           10b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H28 N3 O16 S2 Tb1'
_cod_database_code               7203037
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 0.25093(2) 0.00667(2) -0.010938(12) 0.01396(6) Uani 1 1 d . . .
S1 S 0.30819(11) 0.34055(11) -0.05521(7) 0.0224(2) Uani 1 1 d . . .
O1 O 0.3955(3) -0.0984(3) 0.05538(19) 0.0251(7) Uani 1 1 d . . .
N1 N 0.2605(4) -0.1970(4) 0.4247(2) 0.0211(8) Uani 1 1 d . . .
C1 C 0.4822(4) -0.1039(4) 0.1176(3) 0.0162(8) Uani 1 1 d . . .
H2O H 0.000(5) -0.205(5) 0.019(3) 0.020(14) Uiso 1 1 d . . .
H1O H 0.061(6) -0.262(6) -0.030(4) 0.040(16) Uiso 1 1 d . . .
H4O H 0.465(6) 0.269(7) 0.097(4) 0.06(2) Uiso 1 1 d . . .
H3O H 0.527(6) 0.169(6) 0.073(3) 0.039(17) Uiso 1 1 d . . .
S2 S 0.42508(11) 0.41462(11) 0.23615(7) 0.0212(2) Uani 1 1 d . . .
O2 O 0.6119(3) -0.0882(3) 0.11720(18) 0.0203(6) Uani 1 1 d . . .
N2 N 0.1393(4) 0.1619(4) 0.5196(2) 0.0226(8) Uani 1 1 d . . .
C2 C 0.4241(4) -0.1312(4) 0.1986(3) 0.0141(8) Uani 1 1 d . . .
O3 O 0.3159(3) -0.1141(3) 0.49169(19) 0.0309(8) Uani 1 1 d . . .
N3 N 0.3021(4) -0.4485(4) -0.4901(2) 0.0264(9) Uani 1 1 d . . .
C3 C 0.5152(4) -0.0909(4) 0.2772(3) 0.0186(9) Uani 1 1 d . . .
H3 H 0.6147 -0.0504 0.2793 0.022 Uiso 1 1 calc R . .
O4 O 0.1599(3) -0.3008(3) 0.41928(19) 0.0256(7) Uani 1 1 d . . .
C4 C 0.4626(4) -0.1091(4) 0.3529(3) 0.0193(9) Uani 1 1 d . . .
H4 H 0.5238 -0.0794 0.4072 0.023 Uiso 1 1 calc R . .
O5 O 0.1807(3) 0.0685(3) 0.11929(18) 0.0211(6) Uani 1 1 d . . .
C5 C 0.3173(4) -0.1724(4) 0.3462(3) 0.0162(8) Uani 1 1 d . . .
O6 O -0.0546(3) 0.0191(3) 0.11075(18) 0.0219(7) Uani 1 1 d . . .
C6 C 0.2244(4) -0.2160(4) 0.2683(3) 0.0163(8) Uani 1 1 d . . .
H6 H 0.1258 -0.2613 0.2658 0.020 Uiso 1 1 calc R . .
O7 O 0.2580(4) 0.1845(4) 0.5606(2) 0.0382(9) Uani 1 1 d . . .
C7 C 0.2787(4) -0.1922(4) 0.1944(3) 0.0161(8) Uani 1 1 d . . .
H7 H 0.2165 -0.2175 0.1406 0.019 Uiso 1 1 calc R . .
O8 O 0.0334(3) 0.1572(3) 0.55335(19) 0.0299(8) Uani 1 1 d . . .
C8 C 0.0698(4) 0.0550(4) 0.1517(2) 0.0146(8) Uani 1 1 d . . .
O9 O 0.2514(3) -0.1813(3) -0.11342(18) 0.0215(6) Uani 1 1 d . . .
C9 C 0.0870(4) 0.0857(4) 0.2489(2) 0.0130(8) Uani 1 1 d . . .
O10 O 0.0623(3) -0.3677(3) -0.13526(19) 0.0232(7) Uani 1 1 d . . .
C10 C -0.0282(4) 0.0882(4) 0.2895(2) 0.0175(9) Uani 1 1 d . . .
H10 H -0.1191 0.0712 0.2559 0.021 Uiso 1 1 calc R . .
O11 O 0.4139(4) -0.3777(3) -0.5069(2) 0.0340(8) Uani 1 1 d . . .
C11 C -0.0127(4) 0.1152(4) 0.3785(3) 0.0192(9) Uani 1 1 d . . .
H11 H -0.0911 0.1188 0.4066 0.023 Uiso 1 1 calc R . .
O12 O 0.2228(4) -0.5527(3) -0.5378(2) 0.0390(9) Uani 1 1 d . . .
C12 C 0.1206(4) 0.1367(4) 0.4249(2) 0.0165(8) Uani 1 1 d . . .
O13 O 0.2215(3) 0.2286(3) -0.01424(18) 0.0196(6) Uani 1 1 d . . .
C13 C 0.2384(4) 0.1361(4) 0.3872(3) 0.0177(9) Uani 1 1 d . . .
H13 H 0.3288 0.1528 0.4213 0.021 Uiso 1 1 calc R . .
O14 O 0.0704(3) -0.1970(3) 0.0119(2) 0.0192(7) Uani 1 1 d . . .
C14 C 0.2207(4) 0.1104(4) 0.2980(2) 0.0155(8) Uani 1 1 d . . .
H14 H 0.3000 0.1096 0.2702 0.019 Uiso 1 1 calc R . .
O15 O 0.4556(4) 0.1773(4) 0.0755(2) 0.0289(8) Uani 1 1 d . . .
C15 C 0.1656(4) -0.2928(4) -0.1588(3) 0.0162(8) Uani 1 1 d . . .
O16 O 0.4747(3) 0.4287(3) 0.15100(19) 0.0255(7) Uani 1 1 d . . .
C16 C 0.1986(4) -0.3332(4) -0.2473(3) 0.0162(8) Uani 1 1 d . . .
C17 C 0.1071(4) -0.4484(4) -0.3044(3) 0.0218(9) Uani 1 1 d . . .
H17 H 0.0226 -0.5012 -0.2881 0.026 Uiso 1 1 calc R . .
C18 C 0.1396(5) -0.4855(4) -0.3849(3) 0.0233(10) Uani 1 1 d . . .
H18 H 0.0789 -0.5645 -0.4241 0.028 Uiso 1 1 calc R . .
C19 C 0.2621(4) -0.4051(4) -0.4068(3) 0.0190(9) Uani 1 1 d . . .
C20 C 0.3527(4) -0.2890(4) -0.3525(3) 0.0187(9) Uani 1 1 d . . .
H20 H 0.4355 -0.2350 -0.3698 0.022 Uiso 1 1 calc R . .
C21 C 0.3199(4) -0.2533(4) -0.2722(2) 0.0174(9) Uani 1 1 d . . .
H21 H 0.3806 -0.1736 -0.2338 0.021 Uiso 1 1 calc R . .
C22 C 0.2089(5) 0.3127(5) -0.1600(3) 0.0348(12) Uani 1 1 d . . .
H22A H 0.2163 0.2311 -0.1953 0.052 Uiso 1 1 calc R . .
H22B H 0.2470 0.3910 -0.1864 0.052 Uiso 1 1 calc R . .
H22C H 0.1086 0.3007 -0.1559 0.052 Uiso 1 1 calc R . .
C23 C 0.2731(5) 0.4900(4) -0.0093(3) 0.0307(11) Uani 1 1 d . . .
H23A H 0.3218 0.5210 0.0507 0.046 Uiso 1 1 calc R . .
H23B H 0.1701 0.4703 -0.0112 0.046 Uiso 1 1 calc R . .
H23C H 0.3079 0.5610 -0.0420 0.046 Uiso 1 1 calc R . .
C24 C 0.5240(5) 0.5704(5) 0.3068(3) 0.0290(11) Uani 1 1 d . . .
H24A H 0.6245 0.5756 0.3188 0.043 Uiso 1 1 calc R . .
H24B H 0.4861 0.5757 0.3608 0.043 Uiso 1 1 calc R . .
H24C H 0.5162 0.6461 0.2799 0.043 Uiso 1 1 calc R . .
C25 C 0.2537(5) 0.4368(5) 0.2276(4) 0.0378(13) Uani 1 1 d . . .
H25A H 0.1834 0.3573 0.1895 0.057 Uiso 1 1 calc R . .
H25B H 0.2570 0.5179 0.2039 0.057 Uiso 1 1 calc R . .
H25C H 0.2266 0.4474 0.2848 0.057 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O6 Tb1 O1 146.77(11) 2 . ?
O6 Tb1 O5 103.13(10) 2 . ?
O1 Tb1 O5 90.46(10) . . ?
O6 Tb1 O9 78.66(10) 2 . ?
O1 Tb1 O9 72.77(11) . . ?
O5 Tb1 O9 143.60(10) . . ?
O6 Tb1 O15 141.36(12) 2 . ?
O1 Tb1 O15 71.34(12) . . ?
O5 Tb1 O15 74.36(11) . . ?
O9 Tb1 O15 126.42(11) . . ?
O6 Tb1 O2 85.71(10) 2 2_655 ?
O1 Tb1 O2 100.51(10) . 2_655 ?
O5 Tb1 O2 144.88(10) . 2_655 ?
O9 Tb1 O2 71.21(10) . 2_655 ?
O15 Tb1 O2 77.78(11) . 2_655 ?
O6 Tb1 O13 70.71(10) 2 . ?
O1 Tb1 O13 142.53(11) . . ?
O5 Tb1 O13 74.96(10) . . ?
O9 Tb1 O13 136.44(10) . . ?
O15 Tb1 O13 71.52(11) . . ?
O2 Tb1 O13 76.23(10) 2_655 . ?
O6 Tb1 O14 75.96(10) 2 . ?
O1 Tb1 O14 79.22(10) . . ?
O5 Tb1 O14 73.50(11) . . ?
O9 Tb1 O14 71.76(11) . . ?
O15 Tb1 O14 135.67(12) . . ?
O2 Tb1 O14 141.16(11) 2_655 . ?
O13 Tb1 O14 126.60(10) . . ?
O6 Tb1 Tb1 141.43(7) 2 2_655 ?
O1 Tb1 Tb1 40.51(7) . 2_655 ?
O5 Tb1 Tb1 115.37(7) . 2_655 ?
O9 Tb1 Tb1 72.04(7) . 2_655 ?
O15 Tb1 Tb1 54.81(9) . 2_655 ?
O2 Tb1 Tb1 61.60(7) 2_655 2_655 ?
O13 Tb1 Tb1 115.92(6) . 2_655 ?
O14 Tb1 Tb1 116.26(8) . 2_655 ?
O6 Tb1 Tb1 46.53(7) 2 2 ?
O1 Tb1 Tb1 130.94(7) . 2 ?
O5 Tb1 Tb1 57.36(7) . 2 ?
O9 Tb1 Tb1 110.24(7) . 2 ?
O15 Tb1 Tb1 123.31(9) . 2 ?
O2 Tb1 Tb1 127.47(7) 2_655 2 ?
O13 Tb1 Tb1 68.92(6) . 2 ?
O14 Tb1 Tb1 57.86(8) . 2 ?
Tb1 Tb1 Tb1 170.906(9) 2_655 2 ?
O13 S1 C22 104.5(2) . . ?
O13 S1 C23 105.4(2) . . ?
C22 S1 C23 98.3(2) . . ?
C1 O1 Tb1 151.9(3) . . ?
O3 N1 O4 124.0(4) . . ?
O3 N1 C5 118.4(3) . . ?
O4 N1 C5 117.5(3) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 116.8(3) . . ?
O16 S2 C24 104.6(2) . . ?
O16 S2 C25 107.0(2) . . ?
C24 S2 C25 98.4(2) . . ?
C1 O2 Tb1 127.1(3) . 2_655 ?
O7 N2 O8 123.2(4) . . ?
O7 N2 C12 118.8(4) . . ?
O8 N2 C12 118.0(4) . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 119.8(4) . . ?
O12 N3 O11 124.1(4) . . ?
O12 N3 C19 118.4(4) . . ?
O11 N3 C19 117.6(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C8 O5 Tb1 140.1(3) . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 N1 118.3(4) . . ?
C6 C5 N1 118.7(4) . . ?
C8 O6 Tb1 163.5(3) . 2 ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O6 C8 O5 125.8(4) . . ?
O6 C8 C9 116.8(3) . . ?
O5 C8 C9 117.5(3) . . ?
C15 O9 Tb1 140.3(3) . . ?
C10 C9 C14 119.8(4) . . ?
C10 C9 C8 121.0(3) . . ?
C14 C9 C8 119.3(3) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 117.6(4) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C13 C12 C11 123.4(4) . . ?
C13 C12 N2 117.8(4) . . ?
C11 C12 N2 118.8(4) . . ?
S1 O13 Tb1 127.44(16) . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
Tb1 O14 H2O 129(4) . . ?
Tb1 O14 H1O 108(4) . . ?
H2O O14 H1O 104(5) . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
Tb1 O15 H4O 127(4) . . ?
Tb1 O15 H3O 118(4) . . ?
H4O O15 H3O 111(5) . . ?
O10 C15 O9 125.1(4) . . ?
O10 C15 C16 119.3(4) . . ?
O9 C15 C16 115.6(3) . . ?
C21 C16 C17 120.0(4) . . ?
C21 C16 C15 119.6(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 C18 122.9(4) . . ?
C20 C19 N3 118.3(4) . . ?
C18 C19 N3 118.7(4) . . ?
C19 C20 C21 118.2(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 O6 2.296(3) 2 ?
Tb1 O1 2.318(3) . ?
Tb1 O5 2.327(3) . ?
Tb1 O9 2.366(3) . ?
Tb1 O15 2.389(3) . ?
Tb1 O2 2.401(3) 2_655 ?
Tb1 O13 2.448(3) . ?
Tb1 O14 2.465(3) . ?
Tb1 Tb1 4.9774(4) 2_655 ?
Tb1 Tb1 5.0112(4) 2 ?
S1 O13 1.526(3) . ?
S1 C22 1.776(5) . ?
S1 C23 1.779(5) . ?
O1 C1 1.259(5) . ?
N1 O3 1.225(4) . ?
N1 O4 1.229(4) . ?
N1 C5 1.461(5) . ?
C1 O2 1.254(5) . ?
C1 C2 1.508(5) . ?
S2 O16 1.512(3) . ?
S2 C24 1.776(4) . ?
S2 C25 1.782(5) . ?
O2 Tb1 2.401(3) 2_655 ?
N2 O7 1.220(5) . ?
N2 O8 1.230(5) . ?
N2 C12 1.473(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.388(5) . ?
N3 O12 1.224(5) . ?
N3 O11 1.228(5) . ?
N3 C19 1.475(5) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
O5 C8 1.252(5) . ?
C5 C6 1.386(5) . ?
O6 C8 1.251(5) . ?
O6 Tb1 2.296(3) 2 ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.513(5) . ?
O9 C15 1.279(5) . ?
C9 C10 1.386(5) . ?
C9 C14 1.396(5) . ?
O10 C15 1.234(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
O14 H2O 0.71(5) . ?
O14 H1O 0.86(6) . ?
C14 H14 0.9500 . ?
O15 H4O 0.94(6) . ?
O15 H3O 0.75(6) . ?
C15 C16 1.511(5) . ?
C16 C21 1.393(5) . ?
C16 C17 1.395(6) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H2O O13 0.71(5) 2.14(5) 2.831(4) 169(5) 2
O14 H1O O10 0.86(6) 1.87(6) 2.705(5) 165(5) .
O15 H4O O16 0.94(6) 1.74(7) 2.676(5) 171(6) .
O15 H3O O9 0.75(6) 2.18(6) 2.898(4) 160(6) 2_655
O15 H3O O1 0.75(6) 2.36(6) 2.855(5) 125(5) 2_655
