#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021270.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_2021270
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           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                   14.962(2)
_cell_length_b                   14.962(2)
_cell_length_c                   27.974(5)
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9593
_cell_measurement_theta_min      2.6912
_cell_volume                     5423.3(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40050
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.7464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.699
_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          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.061
_refine_ls_abs_structure_details
;
Flack (1983), 3298 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.025(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+15.9885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                6262
_reflns_number_total             6932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502118
_cod_original_cell_volume        5423.2(15)
_cod_database_code               2021270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 -0.067774(9) -0.028271(10) 0.116213(11) 0.03015(3) Uani d D 1 1 . .
O O1 0.1608(3) 0.3561(3) 0.20552(13) 0.0990(15) Uani d U 1 1 . .
O O1W -0.2351(4) -0.0667(4) 0.13589(18) 0.1724(16) Uani d DU 1 1 . .
H H1WA -0.2553 -0.0321 0.1523 0.207 Uiso d R 1 1 . .
H H1WB -0.2822 -0.1300 0.1369 0.207 Uiso d R 1 1 . .
O O2 0.3241(3) 0.4466(3) 0.20908(13) 0.0934(15) Uani d . 1 1 . .
O O2W -0.1863(3) 0.0406(3) 0.07406(14) 0.1724(16) Uani d DU 1 1 . .
H H2WA -0.2211(4) -0.0082(4) 0.0523(2) 0.207 Uiso d D 1 1 . .
H H2WB -0.1430(6) 0.0955(3) 0.0557(2) 0.207 Uiso d D 1 1 . .
O O3 0.00695(15) 0.12254(14) 0.07239(8) 0.0352(6) Uani d . 1 1 . .
O O4 0.09439(16) 0.15731(18) 0.00429(9) 0.0466(7) Uani d . 1 1 . .
O O5 0.3255(4) -0.1818(4) 0.1388(2) 0.0970(19) Uani d PU 0.599(4) 1 A 1
O O5A 0.2812(5) -0.2684(6) 0.1121(4) 0.091(3) Uani d PU 0.401(4) 1 A 2
O O6 0.3339(5) -0.0314(5) 0.1470(3) 0.125(2) Uani d PU 0.599(4) 1 A 1
O O6A 0.2988(8) -0.1303(9) 0.1416(4) 0.117(4) Uani d PU 0.401(4) 1 A 2
O O7 0.03070(15) -0.06303(17) 0.06538(9) 0.0460(7) Uani d . 1 1 B .
O O8 0.03981(17) -0.05483(17) -0.01408(10) 0.0543(7) Uani d . 1 1 B .
O O9 -0.18477(17) -0.16533(16) 0.06420(8) 0.0433(8) Uani d . 1 1 . .
O O10 -0.15940(15) -0.06735(15) -0.00039(8) 0.0383(7) Uani d . 1 1 . .
O O11 -0.3651(3) -0.5366(3) 0.04508(16) 0.1127(18) Uani d . 1 1 . .
O O12 -0.4570(4) -0.6098(4) -0.0141(2) 0.1377(14) Uani d U 1 1 . .
N N1 0.5949(3) 0.7402(3) 0.1463(2) 0.100(2) Uani d . 1 1 . .
N N2 0.2472(2) 0.3977(2) 0.18591(11) 0.0501(10) Uani d . 1 1 . .
N N4 0.3154(4) -0.1055(4) 0.1264(3) 0.0735(19) Uani d PU 0.599(4) 1 A 1
N N4A 0.2811(5) -0.1843(6) 0.1083(4) 0.072(3) Uani d PU 0.401(4) 1 A 2
N N5 -0.6503(4) -0.6652(3) -0.1424(2) 0.1003(18) Uani d U 1 1 . .
N N6 -0.3977(3) -0.5324(2) 0.0069(2) 0.0918(17) Uani d . 1 1 . .
C C1 0.6081(3) 0.6633(4) 0.1304(3) 0.101(2) Uani d . 1 1 . .
H H1A 0.6745 0.6744 0.1259 0.121 Uiso calc R 1 1 . .
C C2 0.5247(3) 0.5685(3) 0.1207(2) 0.0735(16) Uani d . 1 1 . .
H H2A 0.5362 0.5167 0.1094 0.088 Uiso calc R 1 1 . .
C C3 0.4261(3) 0.5469(3) 0.12686(17) 0.0570(13) Uani d . 1 1 . .
C C4 0.4109(3) 0.6285(3) 0.1417(2) 0.0747(17) Uani d . 1 1 . .
H H4A 0.3452 0.6203 0.1439 0.090 Uiso calc R 1 1 . .
C C5 0.4967(4) 0.7198(4) 0.1527(2) 0.095(2) Uani d U 1 1 . .
H H5A 0.4872 0.7718 0.1656 0.114 Uiso calc R 1 1 . .
C C6 0.3394(3) 0.4496(2) 0.10893(15) 0.0489(12) Uani d . 1 1 . .
C C7 0.2502(2) 0.3822(2) 0.13547(13) 0.0397(10) Uani d . 1 1 . .
C C8 0.1706(2) 0.2939(2) 0.11688(14) 0.0382(9) Uani d . 1 1 . .
H H8A 0.1158 0.2500 0.1365 0.046 Uiso calc R 1 1 . .
C C9 0.1705(2) 0.2684(2) 0.06866(12) 0.0358(9) Uani d . 1 1 . .
C C10 0.2565(3) 0.3343(3) 0.04243(14) 0.0528(13) Uani d . 1 1 . .
H H10A 0.2603 0.3186 0.0106 0.063 Uiso calc R 1 1 . .
C C11 0.3365(3) 0.4220(3) 0.06161(15) 0.0581(14) Uani d . 1 1 . .
H H11A 0.3915 0.4650 0.0419 0.070 Uiso calc R 1 1 . .
C C12 0.0839(2) 0.1747(2) 0.04704(12) 0.0364(9) Uani d . 1 1 . .
N N3 0.5836(2) -0.1520(3) 0.03007(19) 0.162(4) Uani d PGU 0.568(4) 1 B 1
C C13 0.4949(3) -0.2362(4) 0.0120(3) 0.128(2) Uani d PGU 0.568(4) 1 B 1
H H13A 0.4993 -0.2879 -0.0044 0.154 Uiso calc PR 0.568(4) 1 B 1
C C14 0.3995(3) -0.2431(4) 0.0185(3) 0.115(2) Uani d PGU 0.568(4) 1 B 1
H H14A 0.3401 -0.2995 0.0064 0.139 Uiso calc PR 0.568(4) 1 B 1
C C15 0.3928(3) -0.1658(5) 0.0430(3) 0.077(2) Uani d PGU 0.568(4) 1 B 1
C C16 0.4816(4) -0.0816(5) 0.0610(3) 0.100(2) Uani d PGU 0.568(4) 1 B 1
H H16A 0.4771 -0.0298 0.0774 0.120 Uiso calc PR 0.568(4) 1 B 1
C C17 0.5769(3) -0.0746(4) 0.0546(3) 0.125(3) Uani d PGU 0.568(4) 1 B 1
H H17A 0.6363 -0.0183 0.0666 0.150 Uiso calc PR 0.568(4) 1 B 1
N N3A 0.4721(4) -0.3208(4) 0.0039(2) 0.112(4) Uani d PGU 0.432(4) 1 B 2
C C13A 0.3796(4) -0.3593(5) -0.0209(3) 0.157(6) Uani d PGU 0.432(4) 1 B 2
H H13B 0.3576 -0.4165 -0.0407 0.189 Uiso calc PR 0.432(4) 1 B 2
C C14A 0.3200(5) -0.3124(7) -0.0162(3) 0.092(4) Uani d PGU 0.432(4) 1 B 2
H H14B 0.2581 -0.3382 -0.0328 0.111 Uiso calc PR 0.432(4) 1 B 2
C C15A 0.3529(6) -0.2269(7) 0.0134(4) 0.062(3) Uani d PGU 0.432(4) 1 B 2
C C16A 0.4453(7) -0.1884(6) 0.0383(4) 0.115(3) Uani d PGU 0.432(4) 1 B 2
H H16B 0.4673 -0.1313 0.0580 0.138 Uiso calc PR 0.432(4) 1 B 2
C C17A 0.5050(5) -0.2353(5) 0.0335(3) 0.110(4) Uani d PGU 0.432(4) 1 B 2
H H17B 0.5668 -0.2096 0.0501 0.133 Uiso calc PR 0.432(4) 1 B 2
C C18 0.2970(3) -0.1589(3) 0.0316(2) 0.0967(16) Uani d U 1 1 . .
C C19 0.2623(3) -0.1278(4) 0.0730(2) 0.0925(17) Uani d U 1 1 A .
C C20 0.1901(3) -0.1034(3) 0.07003(15) 0.0587(13) Uani d . 1 1 . .
H H20A 0.1688 -0.0847 0.0977 0.070 Uiso calc R 1 1 B .
C C21 0.1447(2) -0.1044(2) 0.02729(13) 0.0354(9) Uani d . 1 1 B .
C C22 0.1757(2) -0.1310(2) -0.01413(15) 0.0521(11) Uani d . 1 1 . .
H H22A 0.1470 -0.1299 -0.0434 0.062 Uiso calc R 1 1 B .
C C23 0.2526(3) -0.1601(3) -0.0111(2) 0.0766(14) Uani d . 1 1 B .
H H23A 0.2728 -0.1803 -0.0386 0.092 Uiso calc R 1 1 . .
C C24 0.0661(2) -0.0704(2) 0.02600(12) 0.0393(9) Uani d . 1 1 . .
C C25 -0.6747(4) -0.6325(4) -0.1053(3) 0.117(3) Uani d U 1 1 . .
H H25A -0.7430 -0.6572 -0.0964 0.141 Uiso calc R 1 1 . .
C C26 -0.5910(4) -0.5559(4) -0.0788(2) 0.109(2) Uani d U 1 1 . .
H H26A -0.6091 -0.5300 -0.0526 0.131 Uiso calc R 1 1 . .
C C27 -0.4933(4) -0.5168(3) -0.0855(2) 0.0893(18) Uani d . 1 1 . .
C C28 -0.4723(5) -0.5503(5) -0.1244(3) 0.129(3) Uani d U 1 1 . .
H H28A -0.4036 -0.5240 -0.1331 0.155 Uiso calc R 1 1 . .
C C29 -0.5562(6) -0.6312(6) -0.1562(3) 0.148(3) Uani d U 1 1 . .
H H29A -0.5408 -0.6549 -0.1840 0.178 Uiso calc R 1 1 . .
C C30 -0.4119(3) -0.4247(3) -0.05899(19) 0.0752(16) Uani d . 1 1 . .
C C31 -0.3779(3) -0.3265(3) -0.07682(17) 0.0686(15) Uani d . 1 1 . .
H H31A -0.4031 -0.3188 -0.1060 0.082 Uiso calc R 1 1 . .
C C32 -0.3068(3) -0.2395(3) -0.05196(17) 0.0600(13) Uani d . 1 1 . .
H H32A -0.2831 -0.1743 -0.0650 0.072 Uiso calc R 1 1 . .
C C33 -0.2710(2) -0.2496(2) -0.00767(12) 0.0342(9) Uani d . 1 1 . .
C C34 -0.3011(2) -0.3458(2) 0.01004(14) 0.0425(11) Uani d . 1 1 . .
H H34A -0.2755 -0.3533 0.0392 0.051 Uiso calc R 1 1 . .
C C35 -0.3707(3) -0.4329(3) -0.01613(18) 0.0603(14) Uani d . 1 1 . .
C C36 -0.1986(2) -0.1537(2) 0.02046(13) 0.0342(9) 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
O7 Tb1 O10 . 6 91.71(9)
O7 Tb1 O3 . . 80.78(9)
O10 Tb1 O3 6 . 162.94(9)
O7 Tb1 O1W . . 145.42(13)
O10 Tb1 O1W 6 . 87.35(15)
O3 Tb1 O1W . . 107.53(15)
O7 Tb1 O8 . 6 73.93(8)
O10 Tb1 O8 6 6 78.03(9)
O3 Tb1 O8 . 6 85.16(8)
O1W Tb1 O8 . 6 138.96(14)
O7 Tb1 O4 . 6 143.75(8)
O10 Tb1 O4 6 6 101.50(8)
O3 Tb1 O4 . 6 76.89(8)
O1W Tb1 O4 . 6 69.60(15)
O8 Tb1 O4 6 6 76.04(9)
O7 Tb1 O9 . . 72.98(8)
O10 Tb1 O9 6 . 84.46(8)
O3 Tb1 O9 . . 107.60(7)
O1W Tb1 O9 . . 72.53(14)
O8 Tb1 O9 6 . 141.83(9)
O4 Tb1 O9 6 . 141.26(10)
O7 Tb1 O2W . . 115.60(11)
O10 Tb1 O2W 6 . 137.33(10)
O3 Tb1 O2W . . 59.26(9)
O1W Tb1 O2W . . 51.33(15)
O8 Tb1 O2W 6 . 138.78(8)
O4 Tb1 O2W 6 . 76.10(10)
O9 Tb1 O2W . . 74.17(10)
C12 O3 Tb1 . . 139.7(2)
C12 O4 Tb1 . 5_554 130.05(17)
C24 O7 Tb1 . . 156.5(3)
C24 O8 Tb1 . 5_554 140.8(3)
C36 O9 Tb1 . . 124.46(17)
C36 O10 Tb1 . 5_554 142.7(2)
C1 N1 C5 . . 117.5(4)
O2 N2 O1 . . 120.4(4)
O2 N2 C7 . . 122.2(3)
O1 N2 C7 . . 117.4(3)
O6 N4 O5 . . 130.4(8)
O6 N4 C19 . . 120.5(7)
O5 N4 C19 . . 109.1(6)
O6A N4A O5A . . 120.5(12)
O6A N4A C19 . . 100.8(10)
O5A N4A C19 . . 138.7(10)
C25 N5 C29 . . 123.8(6)
O11 N6 O12 . . 120.8(5)
O11 N6 C35 . . 122.1(4)
O12 N6 C35 . . 117.1(5)
N1 C1 C2 . . 120.5(5)
C3 C2 C1 . . 122.8(5)
C2 C3 C4 . . 117.3(3)
C2 C3 C6 . . 120.6(4)
C4 C3 C6 . . 120.9(4)
C5 C4 C3 . . 117.1(5)
N1 C5 C4 . . 124.5(6)
C11 C6 C7 . . 114.4(3)
C11 C6 C3 . . 120.2(3)
C7 C6 C3 . . 125.2(4)
C8 C7 C6 . . 123.1(3)
C8 C7 N2 . . 116.7(3)
C6 C7 N2 . . 119.7(3)
C7 C8 C9 . . 120.8(3)
C10 C9 C8 . . 116.4(3)
C10 C9 C12 . . 121.4(3)
C8 C9 C12 . . 122.2(2)
C11 C10 C9 . . 122.3(4)
C10 C11 C6 . . 122.9(3)
O3 C12 O4 . . 126.1(2)
O3 C12 C9 . . 117.3(3)
O4 C12 C9 . . 116.5(2)
C13 N3 C17 . . 120.0
C14 C13 N3 . . 120.0
C13 C14 C15 . . 120.0
C14 C15 C16 . . 120.0
C14 C15 C18 . . 114.5(4)
C16 C15 C18 . . 121.3(4)
C17 C16 C15 . . 120.0
C16 C17 N3 . . 120.0
C13A N3A C17A . . 120.0
N3A C13A C14A . . 120.0
C15A C14A C13A . . 120.0
C16A C15A C14A . . 120.0
C16A C15A C18 . . 106.9(5)
C14A C15A C18 . . 132.9(5)
C15A C16A C17A . . 120.0
C16A C17A N3A . . 120.0
C23 C18 C19 . . 117.2(5)
C23 C18 C15 . . 130.7(6)
C19 C18 C15 . . 111.0(5)
C23 C18 C15A . . 96.5(5)
C19 C18 C15A . . 143.7(6)
C15 C18 C15A . . 41.8(4)
C20 C19 N4A . . 130.6(6)
C20 C19 C18 . . 121.5(5)
N4A C19 C18 . . 99.0(6)
C20 C19 N4 . . 112.6(5)
N4A C19 N4 . . 43.0(5)
C18 C19 N4 . . 125.5(5)
C19 C20 C21 . . 121.8(4)
C20 C21 C22 . . 120.0(4)
C20 C21 C24 . . 119.1(3)
C22 C21 C24 . . 120.8(3)
C21 C22 C23 . . 118.6(4)
C18 C23 C22 . . 120.8(5)
O8 C24 O7 . . 126.0(4)
O8 C24 C21 . . 117.4(3)
O7 C24 C21 . . 116.6(3)
N5 C25 C26 . . 115.5(6)
C27 C26 C25 . . 129.5(7)
C26 C27 C28 . . 112.7(5)
C26 C27 C30 . . 124.1(6)
C28 C27 C30 . . 121.7(5)
C27 C28 C29 . . 122.2(6)
N5 C29 C28 . . 116.2(8)
C35 C30 C31 . . 117.5(4)
C35 C30 C27 . . 122.8(4)
C31 C30 C27 . . 119.6(5)
C30 C31 C32 . . 121.2(4)
C33 C32 C31 . . 120.1(4)
C34 C33 C32 . . 119.7(3)
C34 C33 C36 . . 120.8(3)
C32 C33 C36 . . 119.5(3)
C33 C34 C35 . . 119.3(4)
C30 C35 C34 . . 122.0(4)
C30 C35 N6 . . 123.8(3)
C34 C35 N6 . . 114.2(4)
O10 C36 O9 . . 124.2(3)
O10 C36 C33 . . 118.4(3)
O9 C36 C33 . . 117.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Tb1 O7 . 2.287(3)
Tb1 O10 6 2.287(2)
Tb1 O3 . 2.3068(19)
Tb1 O1W . 2.337(6)
Tb1 O8 6 2.346(3)
Tb1 O4 6 2.363(2)
Tb1 O9 . 2.408(2)
Tb1 O2W . 2.725(5)
O1 N2 . 1.247(5)
O2 N2 . 1.199(4)
O3 C12 . 1.241(3)
O4 C12 . 1.250(4)
O4 Tb1 5_554 2.363(2)
O5 N4 . 1.272(9)
O5A N4A . 1.264(13)
O6 N4 . 1.152(10)
O6A N4A . 1.174(15)
O7 C24 . 1.251(4)
O8 C24 . 1.248(4)
O8 Tb1 5_554 2.346(3)
O9 C36 . 1.267(4)
O10 C36 . 1.264(4)
O10 Tb1 5_554 2.287(2)
O11 N6 . 1.190(7)
O12 N6 . 1.202(6)
N1 C1 . 1.336(8)
N1 C5 . 1.356(7)
N2 C7 . 1.434(5)
N4 C19 . 1.647(9)
N4A C19 . 1.417(12)
N5 C25 . 1.275(9)
N5 C29 . 1.294(10)
N6 C35 . 1.481(6)
C1 C2 . 1.369(5)
C2 C3 . 1.355(6)
C3 C4 . 1.412(7)
C3 C6 . 1.471(4)
C4 C5 . 1.362(5)
C6 C11 . 1.381(6)
C6 C7 . 1.415(4)
C7 C8 . 1.364(4)
C8 C9 . 1.401(5)
C9 C10 . 1.378(4)
C9 C12 . 1.481(4)
C10 C11 . 1.368(5)
N3 C13 . 1.3900
N3 C17 . 1.3900
C13 C14 . 1.3900
C14 C15 . 1.3900
C15 C16 . 1.3900
C15 C18 . 1.521(7)
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 . 1.686(9)
C16A C17A . 1.3900
C18 C23 . 1.363(8)
C18 C19 . 1.439(9)
C19 C20 . 1.305(8)
C20 C21 . 1.371(5)
C21 C22 . 1.378(5)
C21 C24 . 1.498(5)
C22 C23 . 1.422(6)
C25 C26 . 1.414(7)
C26 C27 . 1.287(8)
C27 C28 . 1.301(10)
C27 C30 . 1.502(6)
C28 C29 . 1.521(10)
C30 C35 . 1.381(7)
C30 C31 . 1.385(6)
C31 C32 . 1.388(5)
C32 C33 . 1.388(6)
C33 C34 . 1.369(5)
C33 C36 . 1.515(4)
C34 C35 . 1.400(5)
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
O7 Tb1 O3 C12 . -22.3(3)
O10 Tb1 O3 C12 6 42.5(5)
O1W Tb1 O3 C12 . -167.7(3)
O8 Tb1 O3 C12 6 52.2(3)
O4 Tb1 O3 C12 6 129.0(3)
O9 Tb1 O3 C12 . -91.0(3)
O2W Tb1 O3 C12 . -149.6(3)
O10 Tb1 O7 C24 6 145.6(4)
O3 Tb1 O7 C24 . -49.8(4)
O1W Tb1 O7 C24 . 57.8(5)
O8 Tb1 O7 C24 6 -137.4(5)
O4 Tb1 O7 C24 6 -102.2(4)
O9 Tb1 O7 C24 . 61.9(4)
O2W Tb1 O7 C24 . -0.5(5)
O7 Tb1 O9 C36 . -72.6(3)
O10 Tb1 O9 C36 6 -166.1(3)
O3 Tb1 O9 C36 . 1.5(3)
O1W Tb1 O9 C36 . 104.9(3)
O8 Tb1 O9 C36 6 -103.5(3)
O4 Tb1 O9 C36 6 92.4(3)
O2W Tb1 O9 C36 . 51.2(3)
C5 N1 C1 C2 . 0.6(10)
N1 C1 C2 C3 . -0.6(10)
C1 C2 C3 C4 . 3.1(9)
C1 C2 C3 C6 . 170.3(5)
C2 C3 C4 C5 . -5.7(8)
C6 C3 C4 C5 . -172.8(5)
C1 N1 C5 C4 . -3.7(10)
C3 C4 C5 N1 . 6.3(9)
C2 C3 C6 C11 . -53.8(7)
C4 C3 C6 C11 . 112.9(5)
C2 C3 C6 C7 . 131.9(5)
C4 C3 C6 C7 . -61.4(6)
C11 C6 C7 C8 . 3.8(6)
C3 C6 C7 C8 . 178.4(4)
C11 C6 C7 N2 . 174.9(4)
C3 C6 C7 N2 . -10.5(6)
O2 N2 C7 C8 . 151.5(4)
O1 N2 C7 C8 . -26.9(6)
O2 N2 C7 C6 . -20.1(6)
O1 N2 C7 C6 . 161.4(4)
C6 C7 C8 C9 . -4.1(6)
N2 C7 C8 C9 . -175.4(4)
C7 C8 C9 C10 . 3.1(6)
C7 C8 C9 C12 . -178.2(4)
C8 C9 C10 C11 . -2.3(7)
C12 C9 C10 C11 . 179.0(4)
C9 C10 C11 C6 . 2.4(8)
C7 C6 C11 C10 . -3.0(7)
C3 C6 C11 C10 . -177.8(5)
Tb1 O3 C12 O4 . 79.5(5)
Tb1 O3 C12 C9 . -102.6(4)
Tb1 O4 C12 O3 5_554 10.3(6)
Tb1 O4 C12 C9 5_554 -167.6(2)
C10 C9 C12 O3 . -176.2(4)
C8 C9 C12 O3 . 5.1(5)
C10 C9 C12 O4 . 1.9(6)
C8 C9 C12 O4 . -176.7(4)
C17 N3 C13 C14 . 0.0
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . 157.4(4)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . -155.8(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 . -173.2(8)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . 174.8(6)
C15A C16A C17A N3A . 0.0
C13A N3A C17A C16A . 0.0
C14 C15 C18 C23 . -46.3(7)
C16 C15 C18 C23 . 110.7(6)
C14 C15 C18 C19 . 146.1(4)
C16 C15 C18 C19 . -56.8(6)
C14 C15 C18 C15A . -4.0(6)
C16 C15 C18 C15A . 153.1(8)
C16A C15A C18 C23 . 146.0(3)
C14A C15A C18 C23 . -40.1(7)
C16A C15A C18 C19 . -55.0(8)
C14A C15A C18 C19 . 118.9(8)
C16A C15A C18 C15 . -3.0(5)
C14A C15A C18 C15 . 170.8(10)
O6A N4A C19 C20 . -63.7(9)
O5A N4A C19 C20 . 114.7(12)
O6A N4A C19 C18 . 149.9(7)
O5A N4A C19 C18 . -31.7(11)
O6A N4A C19 N4 . 16.0(7)
O5A N4A C19 N4 . -165.6(13)
C23 C18 C19 C20 . 1.1(6)
C15 C18 C19 C20 . 170.6(4)
C15A C18 C19 C20 . -155.3(7)
C23 C18 C19 N4A . 151.6(4)
C15 C18 C19 N4A . -39.0(5)
C15A C18 C19 N4A . -4.8(8)
C23 C18 C19 N4 . -171.2(4)
C15 C18 C19 N4 . -1.8(7)
C15A C18 C19 N4 . 32.4(9)
O6 N4 C19 C20 . -41.4(7)
O5 N4 C19 C20 . 136.2(5)
O6 N4 C19 N4A . -167.3(9)
O5 N4 C19 N4A . 10.2(6)
O6 N4 C19 C18 . 131.6(7)
O5 N4 C19 C18 . -50.8(6)
N4A C19 C20 C21 . -141.2(6)
C18 C19 C20 C21 . -1.1(6)
N4 C19 C20 C21 . 172.2(3)
C19 C20 C21 C22 . -0.5(5)
C19 C20 C21 C24 . -177.0(3)
C20 C21 C22 C23 . 2.0(4)
C24 C21 C22 C23 . 178.4(3)
C19 C18 C23 C22 . 0.4(5)
C15 C18 C23 C22 . -166.6(5)
C15A C18 C23 C22 . 166.6(4)
C21 C22 C23 C18 . -1.9(5)
Tb1 O8 C24 O7 5_554 26.9(4)
Tb1 O8 C24 C21 5_554 -155.2(2)
Tb1 O7 C24 O8 . -3.7(6)
Tb1 O7 C24 C21 . 178.4(3)
C20 C21 C24 O8 . 167.6(3)
C22 C21 C24 O8 . -8.7(4)
C20 C21 C24 O7 . -14.2(4)
C22 C21 C24 O7 . 169.4(2)
C29 N5 C25 C26 . -1.2(11)
N5 C25 C26 C27 . -2.7(11)
C25 C26 C27 C28 . 4.6(11)
C25 C26 C27 C30 . 170.6(6)
C26 C27 C28 C29 . -2.9(10)
C30 C27 C28 C29 . -169.3(6)
C25 N5 C29 C28 . 2.3(12)
C27 C28 C29 N5 . -0.1(12)
C26 C27 C30 C35 . 88.7(8)
C28 C27 C30 C35 . -106.4(7)
C26 C27 C30 C31 . -89.2(7)
C28 C27 C30 C31 . 75.6(8)
C35 C30 C31 C32 . -1.5(8)
C27 C30 C31 C32 . 176.5(5)
C30 C31 C32 C33 . -2.1(7)
C31 C32 C33 C34 . 4.0(6)
C31 C32 C33 C36 . -176.2(4)
C32 C33 C34 C35 . -2.3(6)
C36 C33 C34 C35 . 177.9(4)
C31 C30 C35 C34 . 3.3(7)
C27 C30 C35 C34 . -174.7(5)
C31 C30 C35 N6 . -178.6(5)
C27 C30 C35 N6 . 3.5(8)
C33 C34 C35 C30 . -1.4(7)
C33 C34 C35 N6 . -179.7(4)
O11 N6 C35 C30 . -175.8(5)
O12 N6 C35 C30 . 1.9(8)
O11 N6 C35 C34 . 2.6(7)
O12 N6 C35 C34 . -179.8(5)
Tb1 O10 C36 O9 5_554 101.3(4)
Tb1 O10 C36 C33 5_554 -81.7(4)
Tb1 O9 C36 O10 . -6.3(5)
Tb1 O9 C36 C33 . 176.7(2)
C34 C33 C36 O10 . 168.3(3)
C32 C33 C36 O10 . -11.5(5)
C34 C33 C36 O9 . -14.5(5)
C32 C33 C36 O9 . 165.7(4)

_cod_database_fobs_code 2021270
