#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227679.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_2227679
loop_
_publ_author_name
'Lee, Taewoo'
'Kang, Sung Kwon'
_publ_section_title
;
 Poly[[diaquatris(μ₂-3-methylpyridine-2-carboxylato)(3-methylpyridine-2-carboxylato)sodiumterbium(III)]
 ethanol monosolvate monohydrate]
;
_journal_coeditor_code           IS2603
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1347
_journal_page_last               m1348
_journal_paper_doi               10.1107/S1600536810038456
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na Tb (C7 H6 N O2)4 (H2 O)2], C2 H6 O, H2 O'
_chemical_formula_moiety         'C28 H28 N4 Na O10 Tb, C2 H6 O, H2 O'
_chemical_formula_sum            'C30 H36 N4 Na O12 Tb'
_chemical_formula_weight         826.54
_chemical_name_systematic
;
Poly[[diaquatris(μ₂-3-methylpyridine-2-carboxylato)(3-methylpyridine-
2-carboxylato)sodiumterbium(III)] ethanol monosolvate monohydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4662(6)
_cell_length_b                   18.5290(5)
_cell_length_c                   9.8939(3)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.33
_cell_volume                     3385.30(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44141
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.561
_refine_ls_abs_structure_details 'Flack (1983), 2234 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+0.0181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                5995
_reflns_number_total             6652
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2603.cif
_cod_data_source_block           I
_cod_database_code               2227679
_cod_database_fobs_code          2227679
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 0.878991(6) 0.769501(6) 0.19856(3) 0.01726(4) Uani d . 1 . .
N N1 0.75484(13) 0.80674(13) 0.1090(2) 0.0206(5) Uani d . 1 . .
C C2 0.74647(16) 0.87607(16) 0.0698(3) 0.0218(6) Uani d . 1 . .
C C3 0.68063(18) 0.90306(18) 0.0214(3) 0.0302(8) Uani d . 1 . .
C C4 0.62409(18) 0.8540(2) 0.0116(4) 0.0331(9) Uani d . 1 . .
H H4 0.5794 0.8695 -0.0209 0.04 Uiso calc R 1 . .
C C5 0.63268(17) 0.7836(2) 0.0487(3) 0.0304(8) Uani d . 1 . .
H H5 0.5945 0.751 0.0412 0.036 Uiso calc R 1 . .
C C6 0.69877(17) 0.76174(18) 0.0972(3) 0.0264(7) Uani d . 1 . .
H H6 0.7047 0.7138 0.1227 0.032 Uiso calc R 1 . .
C C7 0.81601(17) 0.91984(16) 0.0816(3) 0.0262(7) Uani d . 1 . .
O O8 0.86652(10) 0.89129(11) 0.1516(2) 0.0254(5) Uani d . 1 . .
O O9 0.82067(13) 0.97871(12) 0.0241(3) 0.0380(6) Uani d . 1 . .
C C10 0.6682(2) 0.9806(2) -0.0189(5) 0.0563(12) Uani d . 1 . .
H H10A 0.6886 0.989 -0.1068 0.084 Uiso calc R 1 . .
H H10B 0.6911 1.0119 0.0457 0.084 Uiso calc R 1 . .
H H10C 0.6172 0.9904 -0.0211 0.084 Uiso calc R 1 . .
N N11 0.94179(14) 0.77843(13) -0.0307(2) 0.0242(6) Uani d . 1 . .
C C12 0.93444(17) 0.72055(16) -0.1136(3) 0.0240(7) Uani d . 1 . .
C C13 0.9646(2) 0.71841(19) -0.2442(3) 0.0331(9) Uani d . 1 . .
C C14 1.0026(2) 0.77989(19) -0.2830(4) 0.0407(10) Uani d . 1 . .
H H14 1.0233 0.7813 -0.3687 0.049 Uiso calc R 1 . .
C C15 1.01063(19) 0.8380(2) -0.2005(4) 0.0404(9) Uani d . 1 . .
H H15 1.0366 0.8783 -0.2285 0.049 Uiso calc R 1 . .
C C16 0.97899(18) 0.83566(18) -0.0733(3) 0.0316(8) Uani d . 1 . .
H H16 0.9839 0.8752 -0.0161 0.038 Uiso calc R 1 . .
C C17 0.89107(17) 0.65991(18) -0.0524(3) 0.0231(7) Uani d . 1 . .
O O18 0.85345(12) 0.67662(11) 0.0515(2) 0.0233(5) Uani d . 1 . .
O O19 0.89462(13) 0.59921(13) -0.1012(2) 0.0421(6) Uani d . 1 . .
C C20 0.9552(2) 0.6564(2) -0.3396(3) 0.0529(12) Uani d . 1 . .
H H20A 0.9923 0.6211 -0.3232 0.079 Uiso calc R 1 . .
H H20B 0.9588 0.6734 -0.431 0.079 Uiso calc R 1 . .
H H20C 0.9085 0.6349 -0.3257 0.079 Uiso calc R 1 . .
N N21 0.97062(13) 0.67355(13) 0.2657(2) 0.0218(6) Uani d . 1 . .
C C22 1.03261(16) 0.69539(16) 0.3236(3) 0.0194(6) Uani d . 1 . .
C C23 1.08422(19) 0.64699(18) 0.3738(3) 0.0252(8) Uani d . 1 . .
C C24 1.06794(18) 0.57326(18) 0.3599(3) 0.0321(8) Uani d . 1 . .
H H24 1.1007 0.5391 0.3917 0.039 Uiso calc R 1 . .
C C25 1.00540(19) 0.55083(17) 0.3009(4) 0.0355(9) Uani d . 1 . .
H H25 0.9954 0.5019 0.2915 0.043 Uiso calc R 1 . .
C C26 0.95664(18) 0.60265(16) 0.2549(3) 0.0311(8) Uani d . 1 . .
H H26 0.9133 0.5878 0.2157 0.037 Uiso calc R 1 . .
C C27 1.04130(17) 0.77676(15) 0.3275(3) 0.0211(7) Uani d . 1 . .
O O28 0.99116(11) 0.81287(11) 0.2681(2) 0.0216(5) Uani d . 1 . .
O O29 1.09365(13) 0.80420(12) 0.3846(2) 0.0337(5) Uani d . 1 . .
C C30 1.1533(2) 0.66829(19) 0.4411(4) 0.0365(9) Uani d . 1 . .
H H30A 1.1797 0.7007 0.3835 0.055 Uiso calc R 1 . .
H H30B 1.182 0.626 0.4579 0.055 Uiso calc R 1 . .
H H30C 1.1428 0.6919 0.5253 0.055 Uiso calc R 1 . .
N N31 0.85257(14) 0.81025(13) 0.4399(2) 0.0214(5) Uani d . 1 . .
C C32 0.81292(16) 0.76643(16) 0.5184(3) 0.0209(7) Uani d . 1 . .
C C33 0.79403(18) 0.78474(18) 0.6512(3) 0.0280(8) Uani d . 1 . .
C C34 0.81700(15) 0.85172(17) 0.6973(5) 0.0374(7) Uani d . 1 . .
H H34 0.8048 0.8663 0.7843 0.045 Uiso calc R 1 . .
C C35 0.85745(19) 0.8969(2) 0.6171(3) 0.0376(9) Uani d . 1 . .
H H35 0.8725 0.9417 0.6486 0.045 Uiso calc R 1 . .
C C36 0.87514(16) 0.87394(18) 0.4880(4) 0.0298(8) Uani d . 1 . .
H H36 0.9034 0.9035 0.4334 0.036 Uiso calc R 1 . .
C C37 0.78728(16) 0.69799(17) 0.4476(3) 0.0213(7) Uani d . 1 . .
O O38 0.80812(12) 0.69262(11) 0.3243(2) 0.0254(5) Uani d . 1 . .
O O39 0.74967(12) 0.65377(12) 0.5063(2) 0.0306(5) Uani d . 1 . .
C C40 0.7506(2) 0.7367(2) 0.7431(3) 0.0462(11) Uani d . 1 . .
H H40A 0.748 0.7579 0.8315 0.069 Uiso calc R 1 . .
H H40B 0.7734 0.6902 0.7491 0.069 Uiso calc R 1 . .
H H40C 0.7025 0.7312 0.7075 0.069 Uiso calc R 1 . .
Na Na41 0.84271(7) 1.08389(6) -0.09718(12) 0.0286(3) Uani d . 1 . .
O O42 0.77005(16) 1.07464(14) -0.2808(3) 0.0468(7) Uani d D 1 . .
H H42A 0.764(2) 1.058(2) -0.356(3) 0.056 Uiso d D 1 . .
H H42B 0.7432(18) 1.1072(16) -0.257(3) 0.056 Uiso d D 1 . .
O O43 0.96139(14) 1.04567(12) -0.1891(2) 0.0340(6) Uani d D 1 . .
H H43A 0.9724(19) 1.0870(11) -0.209(3) 0.041 Uiso d D 1 . .
H H43B 0.9744(18) 1.0202(16) -0.250(3) 0.041 Uiso d D 1 . .
O O44 0.97142(17) 1.01756(16) 0.0874(3) 0.0452(7) Uani d . 1 . .
H H44A 0.941(2) 0.988(2) 0.098(4) 0.052(14) Uiso d . 1 . .
H H44B 0.984(2) 1.023(2) 0.011(4) 0.062(15) Uiso d . 1 . .
C C45 0.8279(2) 1.0581(3) -0.6322(5) 0.0689(13) Uani d . 1 . .
H H45A 0.854 1.0534 -0.7156 0.103 Uiso calc R 1 . .
H H45B 0.8577 1.0418 -0.5588 0.103 Uiso calc R 1 . .
H H45C 0.8152 1.1078 -0.6182 0.103 Uiso calc R 1 . .
C C46 0.7615(2) 1.0140(2) -0.6381(4) 0.0559(12) Uani d . 1 . .
H H46A 0.7321 1.0304 -0.7134 0.067 Uiso calc R 1 . .
H H46B 0.7748 0.9642 -0.6553 0.067 Uiso calc R 1 . .
O O47 0.71951(15) 1.01711(15) -0.5181(3) 0.0495(7) Uani d D 1 . .
H H47 0.6882(18) 1.0467(18) -0.525(4) 0.059 Uiso d D 1 . .
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 0 '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 0.006 '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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O38 Tb1 O18 . . 76.25(7) ?
O38 Tb1 O8 . . 130.96(7) ?
O18 Tb1 O8 . . 125.56(7) ?
O38 Tb1 O28 . . 124.11(7) ?
O18 Tb1 O28 . . 128.87(7) ?
O8 Tb1 O28 . . 79.11(7) ?
O38 Tb1 N21 . . 78.72(8) ?
O18 Tb1 N21 . . 77.21(8) ?
O8 Tb1 N21 . . 143.13(7) ?
O28 Tb1 N21 . . 64.64(7) ?
O38 Tb1 N31 . . 64.42(7) ?
O18 Tb1 N31 . . 140.66(8) ?
O8 Tb1 N31 . . 83.12(8) ?
O28 Tb1 N31 . . 77.95(8) ?
N21 Tb1 N31 . . 95.15(8) ?
O38 Tb1 N1 . . 81.03(8) ?
O18 Tb1 N1 . . 78.40(8) ?
O8 Tb1 N1 . . 65.02(7) ?
O28 Tb1 N1 . . 144.00(7) ?
N21 Tb1 N1 . . 151.31(8) ?
N31 Tb1 N1 . . 94.19(8) ?
O38 Tb1 N11 . . 141.19(7) ?
O18 Tb1 N11 . . 65.17(7) ?
O8 Tb1 N11 . . 78.69(7) ?
O28 Tb1 N11 . . 80.56(8) ?
N21 Tb1 N11 . . 88.57(8) ?
N31 Tb1 N11 . . 154.06(8) ?
N1 Tb1 N11 . . 94.71(8) ?
C6 N1 C2 . . 118.7(3) ?
C6 N1 Tb1 . . 123.9(2) ?
C2 N1 Tb1 . . 117.35(19) ?
N1 C2 C3 . . 122.5(3) ?
N1 C2 C7 . . 112.8(3) ?
C3 C2 C7 . . 124.6(3) ?
C4 C3 C2 . . 116.4(3) ?
C4 C3 C10 . . 119.4(3) ?
C2 C3 C10 . . 124.2(3) ?
C5 C4 C3 . . 121.3(3) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 118.6(3) ?
C4 C5 H5 . . 120.7 ?
C6 C5 H5 . . 120.7 ?
N1 C6 C5 . . 122.5(3) ?
N1 C6 H6 . . 118.8 ?
C5 C6 H6 . . 118.8 ?
O9 C7 O8 . . 124.5(3) ?
O9 C7 C2 . . 119.6(3) ?
O8 C7 C2 . . 115.9(3) ?
C7 O8 Tb1 . . 125.82(19) ?
C7 O9 Na41 . . 172.7(2) ?
C3 C10 H10A . . 109.5 ?
C3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 N11 C12 . . 119.3(3) ?
C16 N11 Tb1 . . 124.5(2) ?
C12 N11 Tb1 . . 116.12(19) ?
N11 C12 C13 . . 122.5(3) ?
N11 C12 C17 . . 113.6(3) ?
C13 C12 C17 . . 123.9(3) ?
C14 C13 C12 . . 115.4(3) ?
C14 C13 C20 . . 120.9(3) ?
C12 C13 C20 . . 123.7(3) ?
C15 C14 C13 . . 122.5(4) ?
C15 C14 H14 . . 118.7 ?
C13 C14 H14 . . 118.7 ?
C14 C15 C16 . . 118.3(3) ?
C14 C15 H15 . . 120.9 ?
C16 C15 H15 . . 120.9 ?
N11 C16 C15 . . 121.9(3) ?
N11 C16 H16 . . 119 ?
C15 C16 H16 . . 119 ?
O19 C17 O18 . . 124.6(3) ?
O19 C17 C12 . . 119.8(3) ?
O18 C17 C12 . . 115.5(3) ?
C17 O18 Tb1 . . 125.3(2) ?
C13 C20 H20A . . 109.5 ?
C13 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C13 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 N21 C26 . . 119.5(3) ?
C22 N21 Tb1 . . 117.91(18) ?
C26 N21 Tb1 . . 122.4(2) ?
N21 C22 C23 . . 122.6(3) ?
N21 C22 C27 . . 113.6(2) ?
C23 C22 C27 . . 123.8(3) ?
C22 C23 C24 . . 116.2(3) ?
C22 C23 C30 . . 124.8(3) ?
C24 C23 C30 . . 118.9(3) ?
C25 C24 C23 . . 121.4(3) ?
C25 C24 H24 . . 119.3 ?
C23 C24 H24 . . 119.3 ?
C24 C25 C26 . . 118.6(3) ?
C24 C25 H25 . . 120.7 ?
C26 C25 H25 . . 120.7 ?
N21 C26 C25 . . 121.6(3) ?
N21 C26 H26 . . 119.2 ?
C25 C26 H26 . . 119.2 ?
O29 C27 O28 . . 124.2(3) ?
O29 C27 C22 . . 120.4(3) ?
O28 C27 C22 . . 115.5(3) ?
C27 O28 Tb1 . . 126.68(18) ?
C27 O29 Na41 . 2_775 141.3(2) ?
C23 C30 H30A . . 109.5 ?
C23 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C23 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C36 N31 C32 . . 119.8(3) ?
C36 N31 Tb1 . . 122.3(2) ?
C32 N31 Tb1 . . 117.86(18) ?
N31 C32 C33 . . 122.2(3) ?
N31 C32 C37 . . 114.0(2) ?
C33 C32 C37 . . 123.7(3) ?
C34 C33 C32 . . 116.6(3) ?
C34 C33 C40 . . 119.6(3) ?
C32 C33 C40 . . 123.8(3) ?
C35 C34 C33 . . 121.4(4) ?
C35 C34 H34 . . 119.3 ?
C33 C34 H34 . . 119.3 ?
C34 C35 C36 . . 118.3(3) ?
C34 C35 H35 . . 120.9 ?
C36 C35 H35 . . 120.9 ?
N31 C36 C35 . . 121.7(3) ?
N31 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
O39 C37 O38 . . 124.8(3) ?
O39 C37 C32 . . 121.1(3) ?
O38 C37 C32 . . 114.1(3) ?
C37 O38 Tb1 . . 129.57(19) ?
C37 O39 Na41 . 4_645 124.7(2) ?
C33 C40 H40A . . 109.5 ?
C33 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C33 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O42 Na41 O9 . . 104.30(10) ?
O42 Na41 O39 . 4_654 87.81(9) ?
O9 Na41 O39 . 4_654 96.24(9) ?
O42 Na41 O29 . 2_774 107.23(11) ?
O9 Na41 O29 . 2_774 148.47(10) ?
O39 Na41 O29 4_654 2_774 84.99(9) ?
O42 Na41 O43 . . 102.01(10) ?
O9 Na41 O43 . . 96.01(9) ?
O39 Na41 O43 4_654 . 161.88(10) ?
O29 Na41 O43 2_774 . 77.59(9) ?
H42A O42 H42B . . 117(4) ?
H43A O43 H43B . . 107(3) ?
H44A O44 H44B . . 115(4) ?
C46 C45 H45A . . 109.5 ?
C46 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C46 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
O47 C46 C45 . . 113.5(4) ?
O47 C46 H46A . . 108.9 ?
C45 C46 H46A . . 108.9 ?
O47 C46 H46B . . 108.9 ?
C45 C46 H46B . . 108.9 ?
H46A C46 H46B . . 107.7 ?
C46 O47 H47 . . 111(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O8 . 2.315(2) y
Tb1 O18 . 2.302(2) y
Tb1 O28 . 2.326(2) y
Tb1 O38 . 2.300(2) y
Tb1 N1 . 2.553(2) y
Tb1 N11 . 2.553(3) y
Tb1 N21 . 2.543(2) y
Tb1 N31 . 2.551(2) y
Na41 O9 . 2.324(2) y
Na41 O29 2_774 2.390(3) y
Na41 O39 4_654 2.374(2) y
Na41 O42 . 2.265(3) y
Na41 O43 . 2.476(3) y
N1 C6 . 1.334(4) ?
N1 C2 . 1.351(4) ?
C2 C3 . 1.399(4) ?
C2 C7 . 1.523(4) ?
C3 C4 . 1.387(4) ?
C3 C10 . 1.509(5) ?
C4 C5 . 1.366(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.372(4) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 O9 . 1.233(3) ?
C7 O8 . 1.277(4) ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
N11 C16 . 1.332(4) ?
N11 C12 . 1.357(3) ?
C12 C13 . 1.408(4) ?
C12 C17 . 1.507(4) ?
C13 C14 . 1.392(5) ?
C13 C20 . 1.497(5) ?
C14 C15 . 1.360(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.388(4) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 O19 . 1.226(4) ?
C17 O18 . 1.279(3) ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
N21 C22 . 1.343(4) ?
N21 C26 . 1.343(4) ?
C22 C23 . 1.400(4) ?
C22 C27 . 1.517(4) ?
C23 C24 . 1.406(4) ?
C23 C30 . 1.493(5) ?
C24 C25 . 1.359(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 O29 . 1.230(4) ?
C27 O28 . 1.285(3) ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
N31 C36 . 1.339(4) ?
N31 C32 . 1.341(4) ?
C32 C33 . 1.401(4) ?
C32 C37 . 1.524(4) ?
C33 C34 . 1.389(4) ?
C33 C40 . 1.505(5) ?
C34 C35 . 1.374(5) ?
C34 H34 . 0.93 ?
C35 C36 . 1.385(5) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C37 O39 . 1.221(3) ?
C37 O38 . 1.283(3) ?
C40 H40A . 0.96 ?
C40 H40B . 0.96 ?
C40 H40C . 0.96 ?
O42 H42A . 0.814(18) ?
O42 H42B . 0.814(18) ?
O43 H43A . 0.817(18) ?
O43 H43B . 0.806(17) ?
O44 H44A . 0.80(4) ?
O44 H44B . 0.80(4) ?
C45 C46 . 1.474(5) ?
C45 H45A . 0.96 ?
C45 H45B . 0.96 ?
C45 H45C . 0.96 ?
C46 O47 . 1.419(5) ?
C46 H46A . 0.97 ?
C46 H46B . 0.97 ?
O47 H47 . 0.800(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O42 H42A O47 . 0.814(18) 1.95(2) 2.742(4) 163(4)
O42 H42B O38 4_654 0.814(18) 2.01(2) 2.819(3) 169(4)
O43 H43A O28 2_774 0.817(18) 1.986(19) 2.796(3) 171(4)
O43 H43A O29 2_774 0.817(18) 2.53(3) 3.050(3) 122(3)
O43 H43B O44 2_774 0.806(17) 2.02(2) 2.794(4) 162(3)
O44 H44A O8 . 0.80(4) 2.31(4) 3.103(4) 170(4)
O44 H44A O9 . 0.80(4) 2.34(4) 2.943(4) 133(4)
O44 H44B O43 . 0.80(4) 2.07(4) 2.790(4) 151(4)
O47 H47 O19 4_654 0.800(18) 1.96(2) 2.726(3) 159(4)
