#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021269
loop_
_publ_author_name
'Qin, Tao'
'Feng, Zhe'
'Yang, Jie'
'Shen, Xuan'
'Zhu, Dunru'
_publ_section_title
;
 Unprecedented three-dimensional hydrogen-bonded hex topological chiral
 lanthanide--organic frameworks built from an achiral ligand
;
_journal_coeditor_code           LF3080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801313X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Tb (C12 H7 N2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C36 H25 N6 O14 Tb'
_chemical_formula_sum            'C36 H25 N6 O14 Tb'
_chemical_formula_weight         924.54
_chemical_name_systematic
Poly[diaquatris[μ₂-3-nitro-4-(pyridin-4-yl)benzoato-κ²O:O']terbium(III)]
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.9349(17)
_cell_length_b                   14.9349(17)
_cell_length_c                   27.969(3)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9267
_cell_measurement_theta_min      2.6932
_cell_volume                     5402.7(10)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω 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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39771
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.7821
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.287
_refine_ls_abs_structure_details
;
Flack (1983), 3176 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+3.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                5885
_reflns_number_total             6785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502117
_cod_original_cell_volume        5402.7(11)
_cod_database_code               2021269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 0.039099(9) -0.028764(9) 0.182093(12) 0.02911(3) Uani d D 1 1 . .
O O1W 0.1712(3) -0.0640(3) 0.19989(16) 0.1734(17) Uani d DU 1 1 . .
H H1WA 0.2336(4) -0.0170(7) 0.2048(4) 0.208 Uiso d D 1 1 . .
H H1WB 0.1547(5) -0.1149(3) 0.2181(2) 0.208 Uiso d D 1 1 . .
O O1 0.1948(3) 0.3566(3) 0.27166(14) 0.1031(14) Uani d U 1 1 . .
O O2W 0.2190(3) 0.0354(2) 0.14020(14) 0.1734(17) Uani d DU 1 1 . .
H H2WA 0.2199(6) 0.0795(4) 0.11766(18) 0.208 Uiso d D 1 1 . .
H H2WB 0.2082(4) -0.0189(3) 0.1227(3) 0.208 Uiso d D 1 1 . .
O O2 0.1223(3) 0.4453(2) 0.27615(13) 0.0915(12) Uani d . 1 1 . .
O O3 0.11667(15) 0.12215(14) 0.13793(8) 0.0347(7) Uani d . 1 1 . .
O O4 0.06402(17) 0.15764(17) 0.07018(9) 0.0448(7) Uani d . 1 1 . .
O O5 -0.5106(4) -0.1837(5) 0.2019(2) 0.101(2) Uani d PU 0.650(4) 1 A 1
O O5A -0.5471(6) -0.2678(7) 0.1771(4) 0.087(3) Uani d PU 0.350(4) 1 A 2
O O6 -0.3713(5) -0.0387(6) 0.2120(3) 0.127(3) Uani d PU 0.650(4) 1 A 1
O O6A -0.4277(9) -0.1308(9) 0.2090(5) 0.100(3) Uani d PU 0.350(4) 1 A 2
O O7 -0.09368(16) -0.06146(19) 0.13130(10) 0.0455(8) Uani d . 1 1 B .
O O8 -0.09453(18) -0.0556(2) 0.05183(11) 0.0557(10) Uani d . 1 1 . .
O O9 0.01950(18) -0.16554(15) 0.13000(8) 0.0430(7) Uani d . 1 1 . .
O O10 0.09266(16) -0.06670(14) 0.06557(9) 0.0379(7) Uani d . 1 1 . .
O O11 -0.1709(3) -0.5395(3) 0.11016(16) 0.1041(17) Uani d . 1 1 . .
O O12 -0.1538(4) -0.6104(4) 0.0500(2) 0.1424(15) Uani d U 1 1 . .
N N1 0.1435(3) 0.7401(3) 0.2123(2) 0.105(2) Uani d . 1 1 . .
N N2 0.1509(2) 0.3976(2) 0.25242(12) 0.0491(10) Uani d . 1 1 . .
N N4 -0.4266(3) -0.1118(4) 0.1902(3) 0.0703(19) Uani d PU 0.650(4) 1 A 1
N N4A -0.4618(6) -0.1868(7) 0.1733(3) 0.050(2) Uani d PU 0.350(4) 1 A 2
N N5 -0.0134(3) -0.6643(3) -0.07719(19) 0.0895(16) Uani d U 1 1 . .
N N6 -0.1342(3) -0.5340(2) 0.07283(19) 0.0830(16) Uani d . 1 1 . .
C C1 0.2246(4) 0.7194(4) 0.2201(3) 0.099(2) Uani d U 1 1 . .
H H1A 0.2855 0.7704 0.2340 0.119 Uiso calc R 1 1 . .
C C2 0.2169(3) 0.6280(3) 0.2081(2) 0.0809(19) Uani d . 1 1 . .
H H2A 0.2745 0.6196 0.2096 0.097 Uiso calc R 1 1 . .
C C3 0.1203(3) 0.5458(2) 0.19330(18) 0.0534(13) Uani d . 1 1 . .
C C4 0.0417(3) 0.5679(3) 0.1878(2) 0.0669(15) Uani d . 1 1 . .
H H4A -0.0234 0.5153 0.1786 0.080 Uiso calc R 1 1 . .
C C5 0.0559(3) 0.6611(3) 0.1952(3) 0.099(2) Uani d . 1 1 . .
H H5A 0.0018 0.6728 0.1880 0.119 Uiso calc R 1 1 . .
C C6 0.1117(2) 0.4496(2) 0.17493(14) 0.0408(10) Uani d . 1 1 . .
C C7 0.1304(2) 0.3803(2) 0.20184(13) 0.0370(10) Uani d . 1 1 . .
C C8 0.1251(2) 0.2936(2) 0.18286(15) 0.0385(9) Uani d . 1 1 . .
H H8A 0.1391 0.2510 0.2019 0.046 Uiso calc R 1 1 . .
C C9 0.0983(2) 0.2686(2) 0.13448(12) 0.0366(10) Uani d . 1 1 . .
C C10 0.0772(3) 0.3341(2) 0.10858(14) 0.0492(12) Uani d . 1 1 . .
H H10A 0.0566 0.3177 0.0769 0.059 Uiso calc R 1 1 . .
C C11 0.0853(3) 0.4222(3) 0.12749(16) 0.0576(13) Uani d . 1 1 . .
H H11A 0.0727 0.4651 0.1079 0.069 Uiso calc R 1 1 . .
C C12 0.0916(2) 0.1765(2) 0.11367(12) 0.0359(10) Uani d . 1 1 . .
N N3 -0.7389(2) -0.1566(3) 0.0978(2) 0.163(4) Uani d PGU 0.584(4) 1 B 1
C C13 -0.7362(3) -0.2414(4) 0.0790(3) 0.123(4) Uani d PGU 0.584(4) 1 B 1
H H13A -0.7940 -0.2935 0.0636 0.147 Uiso calc PR 0.584(4) 1 B 1
C C14 -0.6471(4) -0.2483(5) 0.0833(3) 0.109(4) Uani d PGU 0.584(4) 1 B 1
H H14A -0.6453 -0.3050 0.0707 0.130 Uiso calc PR 0.584(4) 1 B 1
C C15 -0.5607(3) -0.1704(5) 0.1063(3) 0.073(2) Uani d PGDU 0.584(4) 1 B 1
C C16 -0.5634(3) -0.0856(5) 0.1251(3) 0.083(3) Uani d PGU 0.584(4) 1 B 1
H H16A -0.5056 -0.0334 0.1405 0.099 Uiso calc PR 0.584(4) 1 B 1
C C17 -0.6525(3) -0.0787(4) 0.1208(3) 0.189(6) Uani d PGU 0.584(4) 1 B 1
H H17A -0.6543 -0.0220 0.1334 0.226 Uiso calc PR 0.584(4) 1 B 1
N N3A -0.7914(4) -0.3191(5) 0.0716(2) 0.103(4) Uani d PGU 0.416(4) 1 B 2
C C13A -0.7385(5) -0.3572(6) 0.0455(3) 0.129(5) Uani d PGU 0.416(4) 1 B 2
H H13B -0.7745 -0.4133 0.0251 0.155 Uiso calc PR 0.416(4) 1 B 2
C C14A -0.6318(5) -0.3114(7) 0.0498(3) 0.091(4) Uani d PGU 0.416(4) 1 B 2
H H14B -0.5963 -0.3369 0.0323 0.110 Uiso calc PR 0.416(4) 1 B 2
C C15A -0.5780(4) -0.2275(7) 0.0802(4) 0.057(3) Uani d PGU 0.416(4) 1 B 2
C C16A -0.6309(5) -0.1894(6) 0.1063(4) 0.102(5) Uani d PGU 0.416(4) 1 B 2
H H16B -0.5950 -0.1332 0.1266 0.122 Uiso calc PR 0.416(4) 1 B 2
C C17A -0.7376(5) -0.2352(6) 0.1020(3) 0.099(3) Uani d PGU 0.416(4) 1 B 2
H H17B -0.7731 -0.2097 0.1194 0.118 Uiso calc PR 0.416(4) 1 B 2
C C18 -0.4570(3) -0.1610(4) 0.0959(2) 0.0907(17) Uani d DU 1 1 . .
C C19 -0.3938(3) -0.1314(4) 0.1364(2) 0.0997(18) Uani d U 1 1 A .
C C20 -0.2948(3) -0.1040(3) 0.13494(16) 0.0571(12) Uani d . 1 1 . .
H H20A -0.2563 -0.0851 0.1630 0.069 Uiso calc R 1 1 B .
C C21 -0.2490(2) -0.1032(2) 0.09313(15) 0.0381(10) Uani d . 1 1 B .
C C22 -0.3061(2) -0.1315(3) 0.05134(16) 0.0513(13) Uani d . 1 1 . .
H H22A -0.2762 -0.1314 0.0222 0.062 Uiso calc R 1 1 B .
C C23 -0.4106(3) -0.1602(4) 0.0545(2) 0.0720(17) Uani d . 1 1 B .
H H23A -0.4499 -0.1798 0.0267 0.086 Uiso calc R 1 1 . .
C C24 -0.1375(2) -0.0724(2) 0.09224(13) 0.0380(10) Uani d . 1 1 . .
C C25 0.0374(5) -0.6341(4) -0.0379(3) 0.109(2) Uani d U 1 1 . .
H H25A 0.0746 -0.6646 -0.0268 0.131 Uiso calc R 1 1 . .
C C26 0.0359(4) -0.5567(4) -0.0126(3) 0.0983(18) Uani d U 1 1 . .
H H26A 0.0826 -0.5291 0.0126 0.118 Uiso calc R 1 1 . .
C C27 -0.0213(4) -0.5183(4) -0.0194(2) 0.0836(19) Uani d . 1 1 . .
C C28 -0.0766(5) -0.5489(5) -0.0596(3) 0.140(3) Uani d U 1 1 . .
H H28A -0.1185 -0.5220 -0.0683 0.168 Uiso calc R 1 1 . .
C C29 -0.0703(6) -0.6273(5) -0.0903(3) 0.137(3) Uani d U 1 1 . .
H H29A -0.1074 -0.6490 -0.1187 0.165 Uiso calc R 1 1 . .
C C30 -0.0118(3) -0.4248(3) 0.00573(19) 0.0706(16) Uani d . 1 1 . .
C C31 0.0509(3) -0.3255(3) -0.01200(19) 0.0676(16) Uani d . 1 1 . .
H H31A 0.0823 -0.3175 -0.0416 0.081 Uiso calc R 1 1 . .
C C32 0.0680(3) -0.2394(3) 0.01254(18) 0.0582(12) Uani d . 1 1 . .
H H32A 0.1101 -0.1741 -0.0004 0.070 Uiso calc R 1 1 . .
C C33 0.0215(2) -0.2499(2) 0.05754(12) 0.0340(9) Uani d . 1 1 . .
C C34 -0.0440(3) -0.3459(2) 0.07560(16) 0.0492(12) Uani d . 1 1 . .
H H34A -0.0767 -0.3534 0.1048 0.059 Uiso calc R 1 1 . .
C C35 -0.0607(3) -0.4308(3) 0.0500(2) 0.0632(16) Uani d . 1 1 . .
C C36 0.0446(2) -0.1547(2) 0.08730(14) 0.0377(10) Uani d . 1 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 0.0000 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O10 Tb1 O7 5 . 92.49(8)
O10 Tb1 O3 5 . 163.67(8)
O7 Tb1 O3 . . 80.46(8)
O10 Tb1 O1W 5 . 88.76(10)
O7 Tb1 O1W . . 145.59(13)
O3 Tb1 O1W . . 105.40(10)
O10 Tb1 O8 5 5 77.98(10)
O7 Tb1 O8 . 5 73.48(10)
O3 Tb1 O8 . 5 85.87(11)
O1W Tb1 O8 . 5 139.89(13)
O10 Tb1 O4 5 5 101.18(9)
O7 Tb1 O4 . 5 143.39(9)
O3 Tb1 O4 . 5 77.03(8)
O1W Tb1 O4 . 5 69.23(11)
O8 Tb1 O4 5 5 76.42(9)
O10 Tb1 O9 5 . 84.72(8)
O7 Tb1 O9 . . 73.60(10)
O3 Tb1 O9 . . 107.06(8)
O1W Tb1 O9 . . 72.28(12)
O8 Tb1 O9 5 . 141.85(10)
O4 Tb1 O9 5 . 140.85(8)
O10 Tb1 O2W 5 . 136.92(10)
O7 Tb1 O2W . . 114.81(11)
O3 Tb1 O2W . . 58.97(11)
O1W Tb1 O2W . . 49.74(13)
O8 Tb1 O2W 5 . 139.70(12)
O4 Tb1 O2W 5 . 76.91(9)
O9 Tb1 O2W . . 73.03(9)
C12 O3 Tb1 . . 139.16(18)
C12 O4 Tb1 . 6_554 131.4(3)
C24 O7 Tb1 . . 156.8(2)
C24 O8 Tb1 . 6_554 141.2(2)
C36 O9 Tb1 . . 124.98(19)
C36 O10 Tb1 . 6_554 142.7(2)
C5 N1 C1 . . 115.5(4)
O2 N2 O1 . . 119.6(4)
O2 N2 C7 . . 122.9(4)
O1 N2 C7 . . 117.4(4)
O6 N4 O5 . . 128.6(8)
O6 N4 C19 . . 120.7(5)
O5 N4 C19 . . 110.7(5)
O6A N4A O5A . . 117.5(10)
O6A N4A C19 . . 105.3(7)
O5A N4A C19 . . 136.7(9)
C29 N5 C25 . . 119.9(6)
O11 N6 O12 . . 121.7(4)
O11 N6 C35 . . 121.8(4)
O12 N6 C35 . . 116.5(5)
C2 C1 N1 . . 122.3(5)
C1 C2 C3 . . 119.0(5)
C4 C3 C2 . . 116.5(4)
C4 C3 C6 . . 121.8(3)
C2 C3 C6 . . 120.4(4)
C5 C4 C3 . . 122.0(4)
C4 C5 N1 . . 124.0(5)
C11 C6 C7 . . 115.1(3)
C11 C6 C3 . . 119.7(4)
C7 C6 C3 . . 125.2(4)
C8 C7 C6 . . 123.2(3)
C8 C7 N2 . . 117.3(3)
C6 C7 N2 . . 119.4(3)
C7 C8 C9 . . 120.0(4)
C10 C9 C8 . . 117.0(3)
C10 C9 C12 . . 122.1(3)
C8 C9 C12 . . 120.9(3)
C11 C10 C9 . . 122.7(4)
C10 C11 C6 . . 122.0(4)
O3 C12 O4 . . 123.0(3)
O3 C12 C9 . . 119.8(3)
O4 C12 C9 . . 117.2(3)
C13 N3 C17 . . 120.0
N3 C13 C14 . . 120.0
C15 C14 C13 . . 120.0
C14 C15 C16 . . 120.0
C14 C15 C18 . . 117.9(4)
C16 C15 C18 . . 118.9(4)
C17 C16 C15 . . 120.0
C16 C17 N3 . . 120.0
C13A N3A C17A . . 120.0
C14A C13A N3A . . 120.0
C15A C14A C13A . . 120.0
C14A C15A C16A . . 120.0
C14A C15A C18 . . 132.9(6)
C16A C15A C18 . . 107.1(6)
C17A C16A C15A . . 120.0
C16A C17A N3A . . 120.0
C23 C18 C19 . . 115.5(4)
C23 C18 C15 . . 131.7(6)
C19 C18 C15 . . 111.8(6)
C23 C18 C15A . . 100.5(5)
C19 C18 C15A . . 141.3(6)
C15 C18 C15A . . 39.0(5)
C20 C19 N4A . . 125.3(7)
C20 C19 C18 . . 123.1(6)
N4A C19 C18 . . 103.6(5)
C20 C19 N4 . . 111.0(5)
N4A C19 N4 . . 40.4(5)
C18 C19 N4 . . 125.5(5)
C19 C20 C21 . . 120.8(4)
C20 C21 C22 . . 119.8(3)
C20 C21 C24 . . 120.0(3)
C22 C21 C24 . . 120.2(3)
C21 C22 C23 . . 117.6(4)
C18 C23 C22 . . 123.2(5)
O7 C24 O8 . . 125.5(3)
O7 C24 C21 . . 117.4(3)
O8 C24 C21 . . 117.1(3)
N5 C25 C26 . . 119.0(7)
C27 C26 C25 . . 127.5(7)
C26 C27 C28 . . 114.7(7)
C26 C27 C30 . . 125.5(5)
C28 C27 C30 . . 117.8(6)
C27 C28 C29 . . 118.8(8)
N5 C29 C28 . . 119.4(7)
C31 C30 C35 . . 115.5(4)
C31 C30 C27 . . 121.5(4)
C35 C30 C27 . . 122.9(4)
C32 C31 C30 . . 122.3(5)
C31 C32 C33 . . 119.7(3)
C34 C33 C32 . . 120.1(3)
C34 C33 C36 . . 119.0(3)
C32 C33 C36 . . 120.9(3)
C35 C34 C33 . . 118.9(4)
C34 C35 C30 . . 123.4(4)
C34 C35 N6 . . 115.2(4)
C30 C35 N6 . . 121.4(4)
O9 C36 O10 . . 124.4(3)
O9 C36 C33 . . 119.4(3)
O10 C36 C33 . . 116.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Tb1 O10 5 2.277(3)
Tb1 O7 . 2.285(2)
Tb1 O3 . 2.310(2)
Tb1 O1W . 2.335(5)
Tb1 O8 5 2.343(2)
Tb1 O4 5 2.363(3)
Tb1 O9 . 2.405(2)
Tb1 O2W . 2.633(4)
O1 N2 . 1.224(6)
O2 N2 . 1.198(5)
O3 C12 . 1.251(5)
O4 C12 . 1.270(4)
O4 Tb1 6_554 2.363(3)
O5 N4 . 1.219(7)
O5A N4A . 1.248(10)
O6 N4 . 1.160(9)
O6A N4A . 1.237(15)
O7 C24 . 1.241(4)
O8 C24 . 1.261(5)
O8 Tb1 6_554 2.343(2)
O9 C36 . 1.238(4)
O10 C36 . 1.292(4)
O10 Tb1 6_554 2.277(3)
O11 N6 . 1.163(7)
O12 N6 . 1.210(7)
N1 C5 . 1.337(6)
N1 C1 . 1.408(8)
N2 C7 . 1.443(5)
N4 C19 . 1.654(10)
N4A C19 . 1.393(10)
N5 C29 . 1.276(11)
N5 C25 . 1.283(9)
N6 C35 . 1.516(5)
C1 C2 . 1.354(8)
C2 C3 . 1.411(5)
C3 C4 . 1.379(6)
C3 C6 . 1.469(5)
C4 C5 . 1.315(6)
C6 C11 . 1.386(6)
C6 C7 . 1.417(5)
C7 C8 . 1.364(5)
C8 C9 . 1.408(5)
C9 C10 . 1.374(6)
C9 C12 . 1.449(5)
C10 C11 . 1.367(6)
N3 C13 . 1.3900
N3 C17 . 1.3900
C13 C14 . 1.3900
C14 C15 . 1.3900
C15 C16 . 1.3900
C15 C18 . 1.512(6)
C16 C17 . 1.3900
N3A C13A . 1.3900
N3A C17A . 1.3900
C13A C14A . 1.3900
C14A C15A . 1.3900
C15A C16A . 1.3900
C15A C18 . 1.628(7)
C16A C17A . 1.3900
C18 C23 . 1.346(8)
C18 C19 . 1.398(8)
C19 C20 . 1.322(6)
C20 C21 . 1.351(6)
C21 C22 . 1.383(6)
C21 C24 . 1.491(5)
C22 C23 . 1.399(6)
C25 C26 . 1.366(9)
C26 C27 . 1.259(10)
C27 C28 . 1.332(10)
C27 C30 . 1.507(7)
C28 C29 . 1.492(12)
C30 C31 . 1.391(6)
C30 C35 . 1.417(7)
C31 C32 . 1.364(6)
C32 C33 . 1.408(6)
C33 C34 . 1.366(4)
C33 C36 . 1.530(5)
C34 C35 . 1.366(6)
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_site_symmetry_1
_geom_torsion
O10 Tb1 O3 C12 5 -40.0(5)
O7 Tb1 O3 C12 . 25.3(3)
O1W Tb1 O3 C12 . 170.6(3)
O8 Tb1 O3 C12 5 -48.6(3)
O4 Tb1 O3 C12 5 -125.6(3)
O9 Tb1 O3 C12 . 94.8(3)
O2W Tb1 O3 C12 . 152.0(4)
O10 Tb1 O7 C24 5 -138.6(6)
O3 Tb1 O7 C24 . 56.3(6)
O1W Tb1 O7 C24 . -47.1(7)
O8 Tb1 O7 C24 5 144.8(7)
O4 Tb1 O7 C24 5 108.9(6)
O9 Tb1 O7 C24 . -54.8(6)
O2W Tb1 O7 C24 . 7.1(7)
O10 Tb1 O9 C36 5 166.6(3)
O7 Tb1 O9 C36 . 72.5(3)
O3 Tb1 O9 C36 . -1.8(3)
O1W Tb1 O9 C36 . -103.0(3)
O8 Tb1 O9 C36 5 103.8(3)
O4 Tb1 O9 C36 5 -92.1(3)
O2W Tb1 O9 C36 . -50.7(3)
C5 N1 C1 C2 . 4.3(10)
N1 C1 C2 C3 . -8.7(10)
C1 C2 C3 C4 . 5.9(8)
C1 C2 C3 C6 . 173.1(5)
C2 C3 C4 C5 . 1.1(9)
C6 C3 C4 C5 . -165.9(6)
C3 C4 C5 N1 . -5.8(11)
C1 N1 C5 C4 . 3.1(11)
C4 C3 C6 C11 . 52.6(6)
C2 C3 C6 C11 . -113.9(5)
C4 C3 C6 C7 . -128.7(5)
C2 C3 C6 C7 . 64.8(6)
C11 C6 C7 C8 . 1.1(5)
C3 C6 C7 C8 . -177.6(3)
C11 C6 C7 N2 . -175.4(3)
C3 C6 C7 N2 . 5.9(5)
O2 N2 C7 C8 . -152.5(3)
O1 N2 C7 C8 . 23.6(4)
O2 N2 C7 C6 . 24.2(4)
O1 N2 C7 C6 . -159.6(3)
C6 C7 C8 C9 . -1.0(5)
N2 C7 C8 C9 . 175.6(3)
C7 C8 C9 C10 . -0.8(4)
C7 C8 C9 C12 . -179.6(3)
C8 C9 C10 C11 . 2.6(5)
C12 C9 C10 C11 . -178.6(3)
C9 C10 C11 C6 . -2.5(6)
C7 C6 C11 C10 . 0.6(5)
C3 C6 C11 C10 . 179.4(3)
Tb1 O3 C12 O4 . -83.2(4)
Tb1 O3 C12 C9 . 99.9(3)
Tb1 O4 C12 O3 6_554 -9.0(4)
Tb1 O4 C12 C9 6_554 167.92(19)
C10 C9 C12 O3 . 176.3(3)
C8 C9 C12 O3 . -5.0(4)
C10 C9 C12 O4 . -0.8(4)
C8 C9 C12 O4 . 178.0(3)
C17 N3 C13 C14 . 0.0
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . -159.5(5)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . 159.3(5)
C15 C16 C17 N3 . 0.0
C13 N3 C17 C16 . 0.0
C17A N3A C13A C14A . 0.0
N3A C13A C14A C15A . 0.0
C13A C14A C15A C16A . 0.0
C13A C14A C15A C18 . 175.9(8)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . -176.9(6)
C15A C16A C17A N3A . 0.0
C13A N3A C17A C16A . 0.0
C14 C15 C18 C23 . 47.7(8)
C16 C15 C18 C23 . -112.0(7)
C14 C15 C18 C19 . -144.0(4)
C16 C15 C18 C19 . 56.3(6)
C14 C15 C18 C15A . 3.2(7)
C16 C15 C18 C15A . -156.5(9)
C14A C15A C18 C23 . 36.4(9)
C16A C15A C18 C23 . -147.3(4)
C14A C15A C18 C19 . -122.3(10)
C16A C15A C18 C19 . 54.0(10)
C14A C15A C18 C15 . -175.7(12)
C16A C15A C18 C15 . 0.6(6)
O6A N4A C19 C20 . 63.2(13)
O5A N4A C19 C20 . -125.3(14)
O6A N4A C19 C18 . -147.5(10)
O5A N4A C19 C18 . 24.0(17)
O6A N4A C19 N4 . -18.0(9)
O5A N4A C19 N4 . 154(2)
C23 C18 C19 C20 . 0.2(8)
C15 C18 C19 C20 . -170.2(5)
C15A C18 C19 C20 . 156.9(8)
C23 C18 C19 N4A . -150.0(7)
C15 C18 C19 N4A . 39.7(8)
C15A C18 C19 N4A . 6.7(12)
C23 C18 C19 N4 . 172.2(5)
C15 C18 C19 N4 . 1.8(8)
C15A C18 C19 N4 . -31.1(12)
O6 N4 C19 C20 . 39.7(10)
O5 N4 C19 C20 . -138.4(6)
O6 N4 C19 N4A . 159.9(12)
O5 N4 C19 N4A . -18.1(8)
O6 N4 C19 C18 . -133.1(8)
O5 N4 C19 C18 . 48.8(9)
N4A C19 C20 C21 . 143.8(7)
C18 C19 C20 C21 . 0.1(8)
N4 C19 C20 C21 . -172.9(4)
C19 C20 C21 C22 . -0.2(7)
C19 C20 C21 C24 . -179.8(4)
C20 C21 C22 C23 . 0.0(6)
C24 C21 C22 C23 . 179.6(4)
C19 C18 C23 C22 . -0.4(8)
C15 C18 C23 C22 . 167.6(6)
C15A C18 C23 C22 . -165.8(6)
C21 C22 C23 C18 . 0.3(7)
Tb1 O7 C24 O8 . -5.3(9)
Tb1 O7 C24 C21 . 177.8(4)
Tb1 O8 C24 O7 6_554 -23.6(7)
Tb1 O8 C24 C21 6_554 153.3(3)
C20 C21 C24 O7 . 9.2(5)
C22 C21 C24 O7 . -170.4(4)
C20 C21 C24 O8 . -168.0(4)
C22 C21 C24 O8 . 12.4(5)
C29 N5 C25 C26 . -5.1(8)
N5 C25 C26 C27 . 10.5(9)
C25 C26 C27 C28 . -9.0(9)
C25 C26 C27 C30 . -172.5(5)
C26 C27 C28 C29 . 3.1(8)
C30 C27 C28 C29 . 168.0(5)
C25 N5 C29 C28 . 0.2(9)
C27 C28 C29 N5 . 1.0(10)
C26 C27 C30 C31 . 88.9(8)
C28 C27 C30 C31 . -74.1(7)
C26 C27 C30 C35 . -87.3(7)
C28 C27 C30 C35 . 109.6(6)
C35 C30 C31 C32 . 2.8(8)
C27 C30 C31 C32 . -173.7(5)
C30 C31 C32 C33 . 0.3(8)
C31 C32 C33 C34 . -2.9(6)
C31 C32 C33 C36 . 176.1(4)
C32 C33 C34 C35 . 2.1(6)
C36 C33 C34 C35 . -177.0(4)
C33 C34 C35 C30 . 1.3(7)
C33 C34 C35 N6 . 179.8(4)
C31 C30 C35 C34 . -3.6(8)
C27 C30 C35 C34 . 172.8(5)
C31 C30 C35 N6 . 177.9(5)
C27 C30 C35 N6 . -5.7(8)
O11 N6 C35 C34 . -2.1(7)
O12 N6 C35 C34 . 176.9(5)
O11 N6 C35 C30 . 176.5(5)
O12 N6 C35 C30 . -4.5(8)
Tb1 O9 C36 O10 . 5.9(5)
Tb1 O9 C36 C33 . -176.2(2)
Tb1 O10 C36 O9 6_554 -100.6(4)
Tb1 O10 C36 C33 6_554 81.5(5)
C34 C33 C36 O9 . 13.1(5)
C32 C33 C36 O9 . -166.0(4)
C34 C33 C36 O10 . -168.9(4)
C32 C33 C36 O10 . 12.1(5)

_cod_database_fobs_code 2021269
