#------------------------------------------------------------------------------
#$Date: 2020-09-04 04:55:26 +0300 (Fri, 04 Sep 2020) $
#$Revision: 255888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241181.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_7241181
loop_
_publ_author_name
'Li, Zhang'
'Zhan, ZhiYing'
'Hu, Ming'
_publ_section_title
;
 A luminescent terbium coordination polymer as a multifunctional
 water-stable sensor for detection of Pb2+ ions, PO43- ions, Cr2O72- ions,
 and some amino acids
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01101K
_journal_year                    2020
_chemical_formula_sum            'C19 H11 N O8 Tb'
_chemical_formula_weight         540.21
_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_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
_audit_update_record
;
2020-06-18 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.153(5)
_cell_length_b                   7.2450(5)
_cell_length_c                   21.869(3)
_cell_measurement_reflns_used    4753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3070
_cell_measurement_theta_min      4.2150
_cell_volume                     3857.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10431
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    18.462
_exptl_absorpt_correction_T_max  0.2359
_exptl_absorpt_correction_T_min  0.2154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.305
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     792
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1095P)²+46.7524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                3059
_reflns_number_total             3467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01101k2.cif
_cod_data_source_block           exp_7864
_cod_original_cell_volume        3857.5(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7241181
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 0.273053(15) 0.79449(5) 0.788679(19) 0.0147(2) Uani 1 1 d U . .
O1 O 0.1479(2) 0.5003(8) 0.6303(3) 0.0280(11) Uani 1 1 d U . .
O2 O 0.1978(2) 0.5888(7) 0.7417(3) 0.0225(10) Uani 1 1 d U . .
O3 O 0.1942(2) 0.9662(7) 0.7119(3) 0.0239(9) Uani 1 1 d U . .
O4 O 0.1403(2) 1.1929(8) 0.7020(4) 0.0345(12) Uani 1 1 d U . .
O5 O -0.0286(3) 0.5412(12) 0.6295(5) 0.0665(17) Uani 1 1 d U . .
O6 O 0.2477(2) 0.9678(8) 0.8600(3) 0.0296(10) Uani 1 1 d U . .
O8 O 0.2939(3) 0.6219(8) 0.8907(3) 0.0367(14) Uani 1 1 d U . .
H8A H 0.3078 0.5189 0.8894 0.055 Uiso 1 1 d R . .
H8C H 0.2646 0.6031 0.8919 0.055 Uiso 1 1 d R . .
C1 C 0.1528(3) 0.5948(11) 0.6805(4) 0.0231(12) Uani 1 1 d U . .
C2 C 0.1053(3) 0.7027(11) 0.6730(5) 0.0294(13) Uani 1 1 d U . .
C3 C 0.1041(3) 0.8912(12) 0.6862(5) 0.0317(14) Uani 1 1 d U . .
C4 C 0.0564(4) 0.9594(14) 0.6819(5) 0.0422(16) Uani 1 1 d U . .
H4 H 0.0551 1.0834 0.6920 0.051 Uiso 1 1 calc R . .
C5 C 0.0112(4) 0.8514(16) 0.6635(6) 0.0493(17) Uani 1 1 d U . .
H5 H -0.0203 0.9004 0.6609 0.059 Uiso 1 1 calc R . .
C6 C 0.0138(4) 0.6674(16) 0.6488(6) 0.0487(18) Uani 1 1 d U . .
C7 C 0.0601(3) 0.5927(13) 0.6536(5) 0.0392(15) Uani 1 1 d U . .
H7 H 0.0610 0.4683 0.6438 0.047 Uiso 1 1 calc R . .
C8 C -0.0793(4) 0.6101(18) 0.6120(7) 0.059(2) Uani 1 1 d U . .
C9 C -0.0973(5) 0.5808(19) 0.6586(7) 0.064(2) Uani 1 1 d U . .
H9 H -0.0759 0.5216 0.7017 0.077 Uiso 1 1 calc R . .
C10 C -0.1503(4) 0.6455(19) 0.6375(6) 0.0529(19) Uani 1 1 d U . .
H10 H -0.1644 0.6391 0.6678 0.063 Uiso 1 1 calc R . .
C11 C -0.1802(4) 0.7174(16) 0.5719(7) 0.050(2) Uani 1 1 d U . .
H11 H -0.2167 0.7441 0.5570 0.060 Uiso 1 1 calc R . .
N1 N -0.1634(4) 0.7538(15) 0.5267(5) 0.0487(17) Uani 1 1 d U . .
C13 C -0.1131(5) 0.6878(17) 0.5467(7) 0.058(2) Uani 1 1 d U . .
H13 H -0.1004 0.6951 0.5148 0.070 Uiso 1 1 calc R . .
C14 C 0.1487(3) 1.0230(11) 0.7007(4) 0.0270(13) Uani 1 1 d U . .
C15 C 0.2481(3) 1.1353(11) 0.8721(4) 0.0250(13) Uani 1 1 d U . .
C16 C 0.2489(4) 1.1947(11) 0.9382(4) 0.0258(13) Uani 1 1 d U . .
C17 C 0.2991(4) 1.2446(14) 0.9996(5) 0.0320(14) Uani 1 1 d U . .
C18 C 0.2988(4) 1.3007(12) 1.0619(5) 0.0333(16) Uani 1 1 d U . .
C19 C 0.3506(8) 1.345(3) 1.1243(10) 0.038(3) Uani 0.50 1 d PU . .
H19 H 0.3509 1.3723 1.1660 0.046 Uiso 0.50 1 calc PR . .
C20 C 0.4016(9) 1.347(3) 1.1241(11) 0.047(3) Uani 0.50 1 d PU . .
H20 H 0.4347 1.3792 1.1639 0.056 Uiso 0.50 1 calc PR . .
C21 C 0.3985(9) 1.300(3) 1.0624(11) 0.043(3) Uani 0.50 1 d PU . .
H21 H 0.4306 1.3043 1.0600 0.052 Uiso 0.50 1 calc PR . .
C22 C 0.3505(8) 1.247(3) 1.0026(10) 0.039(2) Uani 0.50 1 d PU . .
H22 H 0.3521 1.2103 0.9629 0.047 Uiso 0.50 1 calc PR . .
O7 O 0.2486(2) 1.2627(8) 0.8321(3) 0.0230(9) Uani 1 1 d U . .
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'
O O 0.0492 0.0322 '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'
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
_geom_angle_publ_flag
O3 Tb1 O8 130.7(2) . . ?
O3 Tb1 O2 72.84(18) . . ?
O8 Tb1 O2 79.6(2) . . ?
O3 Tb1 O6 72.71(19) . . ?
O8 Tb1 O6 70.9(2) . . ?
O2 Tb1 O6 96.84(19) . . ?
O3 Tb1 O7 68.84(19) . 4_546 ?
O8 Tb1 O7 142.45(19) . 4_546 ?
O2 Tb1 O7 77.55(18) . 4_546 ?
O6 Tb1 O7 141.09(19) . 4_546 ?
O3 Tb1 O4 139.3(2) . 4_546 ?
O8 Tb1 O4 89.9(2) . 4_546 ?
O2 Tb1 O4 118.92(18) . 4_546 ?
O6 Tb1 O4 135.9(2) . 4_546 ?
O7 Tb1 O4 75.9(2) 4_546 4_546 ?
O3 Tb1 O2 71.13(17) . 4_556 ?
O8 Tb1 O2 138.3(2) . 4_556 ?
O2 Tb1 O2 140.13(9) . 4_556 ?
O6 Tb1 O2 88.34(18) . 4_556 ?
O7 Tb1 O2 74.04(18) 4_546 4_556 ?
O4 Tb1 O2 80.34(18) 4_546 4_556 ?
O3 Tb1 O1 111.8(2) . 4_556 ?
O8 Tb1 O1 86.4(2) . 4_556 ?
O2 Tb1 O1 164.03(18) . 4_556 ?
O6 Tb1 O1 71.14(19) . 4_556 ?
O7 Tb1 O1 118.42(18) 4_546 4_556 ?
O4 Tb1 O1 68.23(19) 4_546 4_556 ?
O2 Tb1 O1 52.30(18) 4_556 4_556 ?
O3 Tb1 O3 134.56(14) . 4_546 ?
O8 Tb1 O3 65.91(19) . 4_546 ?
O2 Tb1 O3 69.96(17) . 4_546 ?
O6 Tb1 O3 136.38(18) . 4_546 ?
O7 Tb1 O3 78.38(18) 4_546 4_546 ?
O4 Tb1 O3 51.35(18) 4_546 4_546 ?
O2 Tb1 O3 128.89(17) 4_556 4_546 ?
O1 Tb1 O3 111.14(18) 4_556 4_546 ?
O3 Tb1 C1 94.7(2) . 4_556 ?
O8 Tb1 C1 112.1(2) . 4_556 ?
O2 Tb1 C1 167.0(2) . 4_556 ?
O6 Tb1 C1 82.4(2) . 4_556 ?
O7 Tb1 C1 94.8(2) 4_546 4_556 ?
O4 Tb1 C1 68.3(2) 4_546 4_556 ?
O2 Tb1 C1 27.1(2) 4_556 4_556 ?
O1 Tb1 C1 25.8(2) 4_556 4_556 ?
O3 Tb1 C1 119.24(19) 4_546 4_556 ?
O3 Tb1 C14 145.9(2) . 4_546 ?
O8 Tb1 C14 75.2(2) . 4_546 ?
O2 Tb1 C14 95.0(2) . 4_546 ?
O6 Tb1 C14 141.2(2) . 4_546 ?
O7 Tb1 C14 77.6(2) 4_546 4_546 ?
O4 Tb1 C14 25.8(2) 4_546 4_546 ?
O2 Tb1 C14 105.4(2) 4_556 4_546 ?
O1 Tb1 C14 88.7(2) 4_556 4_546 ?
O3 Tb1 C14 25.7(2) 4_546 4_546 ?
C1 Tb1 C14 93.6(2) 4_556 4_546 ?
O3 Tb1 Tb1 100.97(14) . 4_546 ?
O8 Tb1 Tb1 77.89(15) . 4_546 ?
O2 Tb1 Tb1 37.01(12) . 4_546 ?
O6 Tb1 Tb1 128.78(14) . 4_546 ?
O7 Tb1 Tb1 65.94(13) 4_546 4_546 ?
O4 Tb1 Tb1 81.91(13) 4_546 4_546 ?
O2 Tb1 Tb1 139.05(12) 4_556 4_546 ?
O1 Tb1 Tb1 146.23(13) 4_556 4_546 ?
O3 Tb1 Tb1 35.09(12) 4_546 4_546 ?
C1 Tb1 Tb1 148.06(15) 4_556 4_546 ?
C14 Tb1 Tb1 58.55(16) 4_546 4_546 ?
C1 O1 Tb1 92.2(5) . 4_546 ?
C1 O2 Tb1 128.6(5) . . ?
C1 O2 Tb1 92.1(4) . 4_546 ?
Tb1 O2 Tb1 108.20(19) . 4_546 ?
C14 O3 Tb1 145.2(5) . . ?
C14 O3 Tb1 91.7(5) . 4_556 ?
Tb1 O3 Tb1 106.38(19) . 4_556 ?
C14 O4 Tb1 95.9(5) . 4_556 ?
C8 O5 C6 117.4(10) . . ?
C15 O6 Tb1 133.1(5) . . ?
Tb1 O8 H8A 109.4 . . ?
Tb1 O8 H8C 109.3 . . ?
H8A O8 H8C 109.5 . . ?
O1 C1 O2 120.6(7) . . ?
O1 C1 C2 119.9(7) . . ?
O2 C1 C2 119.3(7) . . ?
O1 C1 Tb1 62.0(4) . 4_546 ?
O2 C1 Tb1 60.8(4) . 4_546 ?
C2 C1 Tb1 160.0(5) . 4_546 ?
C7 C2 C3 121.0(8) . . ?
C7 C2 C1 111.8(7) . . ?
C3 C2 C1 127.2(7) . . ?
C4 C3 C2 117.1(8) . . ?
C4 C3 C14 118.2(8) . . ?
C2 C3 C14 124.6(7) . . ?
C5 C4 C3 122.7(10) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 121.7(9) . . ?
C7 C6 O5 113.8(10) . . ?
C5 C6 O5 124.5(9) . . ?
C6 C7 C2 119.6(9) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 O5 117.4(11) . . ?
C9 C8 C13 121.1(11) . . ?
O5 C8 C13 121.2(12) . . ?
C8 C9 C10 115.7(12) . . ?
C8 C9 H9 122.1 . . ?
C10 C9 H9 122.1 . . ?
C11 C10 C9 118.3(11) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N1 C11 C10 127.3(10) . . ?
N1 C11 H11 116.4 . . ?
C10 C11 H11 116.4 . . ?
C11 N1 C13 113.7(11) . . ?
N1 C13 C8 123.2(13) . . ?
N1 C13 H13 118.4 . . ?
C8 C13 H13 118.4 . . ?
O3 C14 O4 120.5(7) . . ?
O3 C14 C3 120.4(7) . . ?
O4 C14 C3 119.1(7) . . ?
O3 C14 Tb1 62.6(4) . 4_556 ?
O4 C14 Tb1 58.3(4) . 4_556 ?
C3 C14 Tb1 173.0(6) . 4_556 ?
O6 C15 O7 124.2(7) . . ?
O6 C15 C16 118.7(7) . . ?
O7 C15 C16 117.0(7) . . ?
C18 C16 C17 120.9(8) 7_577 . ?
C18 C16 C15 118.4(8) 7_577 . ?
C17 C16 C15 120.7(7) . . ?
C22 C17 C16 123.6(11) . . ?
C22 C17 C18 116.7(11) . . ?
C16 C17 C18 119.7(8) . . ?
C16 C18 C17 119.4(9) 7_577 . ?
C16 C18 C19 121.9(11) 7_577 . ?
C17 C18 C19 118.6(11) . . ?
C20 C19 C18 122.3(16) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 115.8(19) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 H20 122.1 . . ?
C20 C21 C22 124(2) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C17 122.5(18) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
C15 O7 Tb1 137.6(5) . 4_556 ?
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 O3 2.356(5) . ?
Tb1 O8 2.360(6) . ?
Tb1 O2 2.362(5) . ?
Tb1 O6 2.376(6) . ?
Tb1 O7 2.405(5) 4_546 ?
Tb1 O4 2.458(6) 4_546 ?
Tb1 O2 2.492(5) 4_556 ?
Tb1 O1 2.522(6) 4_556 ?
Tb1 O3 2.553(5) 4_546 ?
Tb1 C1 2.853(7) 4_556 ?
Tb1 C14 2.873(8) 4_546 ?
Tb1 Tb1 3.9325(4) 4_546 ?
O1 C1 1.242(10) . ?
O1 Tb1 2.522(6) 4_546 ?
O2 C1 1.302(9) . ?
O2 Tb1 2.492(5) 4_546 ?
O3 C14 1.246(9) . ?
O3 Tb1 2.553(5) 4_556 ?
O4 C14 1.257(10) . ?
O4 Tb1 2.458(6) 4_556 ?
O5 C8 1.373(13) . ?
O5 C6 1.390(13) . ?
O6 C15 1.241(10) . ?
O8 H8A 0.8500 . ?
O8 H8C 0.8500 . ?
C1 C2 1.483(10) . ?
C1 Tb1 2.853(7) 4_546 ?
C2 C7 1.376(12) . ?
C2 C3 1.399(13) . ?
C3 C4 1.391(12) . ?
C3 C14 1.480(11) . ?
C4 C5 1.371(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(18) . ?
C8 C13 1.377(18) . ?
C9 C10 1.400(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.350(17) . ?
C10 H10 0.9300 . ?
C11 N1 1.318(15) . ?
C11 H11 0.9300 . ?
N1 C13 1.345(15) . ?
C13 H13 0.9300 . ?
C14 Tb1 2.873(8) 4_556 ?
C15 O7 1.277(10) . ?
C15 C16 1.497(10) . ?
C16 C18 1.342(13) 7_577 ?
C16 C17 1.424(13) . ?
C17 C22 1.42(2) . ?
C17 C18 1.424(12) . ?
C18 C16 1.342(13) 7_577 ?
C18 C19 1.45(2) . ?
C19 C20 1.44(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.35(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
O7 Tb1 2.405(5) 4_556 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Tb1 O2 C1 29.7(6) . . . . ?
O8 Tb1 O2 C1 168.3(6) . . . . ?
O6 Tb1 O2 C1 99.2(6) . . . . ?
O7 Tb1 O2 C1 -41.7(6) 4_546 . . . ?
O4 Tb1 O2 C1 -107.7(6) 4_546 . . . ?
O2 Tb1 O2 C1 3.6(6) 4_556 . . . ?
O1 Tb1 O2 C1 139.3(7) 4_556 . . . ?
O3 Tb1 O2 C1 -123.7(6) 4_546 . . . ?
C1 Tb1 O2 C1 13.3(13) 4_556 . . . ?
C14 Tb1 O2 C1 -117.8(6) 4_546 . . . ?
Tb1 Tb1 O2 C1 -108.1(6) 4_546 . . . ?
O3 Tb1 O2 Tb1 137.8(2) . . . 4_546 ?
O8 Tb1 O2 Tb1 -83.6(2) . . . 4_546 ?
O6 Tb1 O2 Tb1 -152.7(2) . . . 4_546 ?
O7 Tb1 O2 Tb1 66.4(2) 4_546 . . 4_546 ?
O4 Tb1 O2 Tb1 0.4(3) 4_546 . . 4_546 ?
O2 Tb1 O2 Tb1 111.7(3) 4_556 . . 4_546 ?
O1 Tb1 O2 Tb1 -112.6(6) 4_556 . . 4_546 ?
O3 Tb1 O2 Tb1 -15.64(18) 4_546 . . 4_546 ?
C1 Tb1 O2 Tb1 121.4(8) 4_556 . . 4_546 ?
C14 Tb1 O2 Tb1 -9.7(2) 4_546 . . 4_546 ?
O8 Tb1 O3 C14 4.4(10) . . . . ?
O2 Tb1 O3 C14 63.5(9) . . . . ?
O6 Tb1 O3 C14 -39.6(9) . . . . ?
O7 Tb1 O3 C14 146.5(10) 4_546 . . . ?
O4 Tb1 O3 C14 178.1(8) 4_546 . . . ?
O2 Tb1 O3 C14 -133.9(10) 4_556 . . . ?
O1 Tb1 O3 C14 -100.3(9) 4_556 . . . ?
O3 Tb1 O3 C14 99.6(9) 4_546 . . . ?
C1 Tb1 O3 C14 -120.2(9) 4_556 . . . ?
C14 Tb1 O3 C14 136.3(10) 4_546 . . . ?
Tb1 Tb1 O3 C14 87.8(9) 4_546 . . . ?
O8 Tb1 O3 Tb1 122.9(2) . . . 4_556 ?
O2 Tb1 O3 Tb1 -178.0(2) . . . 4_556 ?
O6 Tb1 O3 Tb1 78.9(2) . . . 4_556 ?
O7 Tb1 O3 Tb1 -95.1(2) 4_546 . . 4_556 ?
O4 Tb1 O3 Tb1 -63.4(3) 4_546 . . 4_556 ?
O2 Tb1 O3 Tb1 -15.41(18) 4_556 . . 4_556 ?
O1 Tb1 O3 Tb1 18.2(2) 4_556 . . 4_556 ?
O3 Tb1 O3 Tb1 -141.9(2) 4_546 . . 4_556 ?
C1 Tb1 O3 Tb1 -1.7(2) 4_556 . . 4_556 ?
C14 Tb1 O3 Tb1 -105.2(4) 4_546 . . 4_556 ?
Tb1 Tb1 O3 Tb1 -153.72(14) 4_546 . . 4_556 ?
O3 Tb1 O6 C15 -68.4(7) . . . . ?
O8 Tb1 O6 C15 145.5(8) . . . . ?
O2 Tb1 O6 C15 -138.0(7) . . . . ?
O7 Tb1 O6 C15 -59.4(8) 4_546 . . . ?
O4 Tb1 O6 C15 76.6(8) 4_546 . . . ?
O2 Tb1 O6 C15 2.3(7) 4_556 . . . ?
O1 Tb1 O6 C15 52.8(7) 4_556 . . . ?
O3 Tb1 O6 C15 154.0(7) 4_546 . . . ?
C1 Tb1 O6 C15 28.9(7) 4_556 . . . ?
C14 Tb1 O6 C15 115.2(7) 4_546 . . . ?
Tb1 Tb1 O6 C15 -158.8(7) 4_546 . . . ?
Tb1 O1 C1 O2 17.2(7) 4_546 . . . ?
Tb1 O1 C1 C2 -157.2(6) 4_546 . . . ?
Tb1 O2 C1 O1 97.9(8) . . . . ?
Tb1 O2 C1 O1 -17.4(7) 4_546 . . . ?
Tb1 O2 C1 C2 -87.6(8) . . . . ?
Tb1 O2 C1 C2 157.0(6) 4_546 . . . ?
Tb1 O2 C1 Tb1 115.4(5) . . . 4_546 ?
O1 C1 C2 C7 55.8(11) . . . . ?
O2 C1 C2 C7 -118.7(9) . . . . ?
Tb1 C1 C2 C7 -34(2) 4_546 . . . ?
O1 C1 C2 C3 -127.0(10) . . . . ?
O2 C1 C2 C3 58.5(12) . . . . ?
Tb1 C1 C2 C3 143.1(14) 4_546 . . . ?
C7 C2 C3 C4 2.9(14) . . . . ?
C1 C2 C3 C4 -174.1(9) . . . . ?
C7 C2 C3 C14 -174.0(9) . . . . ?
C1 C2 C3 C14 9.1(15) . . . . ?
C2 C3 C4 C5 -2.1(15) . . . . ?
C14 C3 C4 C5 174.9(10) . . . . ?
C3 C4 C5 C6 0.1(17) . . . . ?
C4 C5 C6 C7 1.2(18) . . . . ?
C4 C5 C6 O5 179.9(11) . . . . ?
C8 O5 C6 C7 -169.4(11) . . . . ?
C8 O5 C6 C5 11.9(18) . . . . ?
C5 C6 C7 C2 -0.5(17) . . . . ?
O5 C6 C7 C2 -179.3(10) . . . . ?
C3 C2 C7 C6 -1.6(15) . . . . ?
C1 C2 C7 C6 175.7(9) . . . . ?
C6 O5 C8 C9 -108.4(13) . . . . ?
C6 O5 C8 C13 78.5(15) . . . . ?
O5 C8 C9 C10 -177.1(11) . . . . ?
C13 C8 C9 C10 -4.0(19) . . . . ?
C8 C9 C10 C11 4.9(19) . . . . ?
C9 C10 C11 N1 -8(2) . . . . ?
C10 C11 N1 C13 9.2(19) . . . . ?
C11 N1 C13 C8 -7.7(18) . . . . ?
C9 C8 C13 N1 6(2) . . . . ?
O5 C8 C13 N1 178.7(11) . . . . ?
Tb1 O3 C14 O4 114.8(9) . . . . ?
Tb1 O3 C14 O4 -7.7(8) 4_556 . . . ?
Tb1 O3 C14 C3 -64.8(13) . . . . ?
Tb1 O3 C14 C3 172.8(7) 4_556 . . . ?
Tb1 O3 C14 Tb1 122.5(9) . . . 4_556 ?
Tb1 O4 C14 O3 8.0(9) 4_556 . . . ?
Tb1 O4 C14 C3 -172.4(7) 4_556 . . . ?
C4 C3 C14 O3 172.9(8) . . . . ?
C2 C3 C14 O3 -10.3(14) . . . . ?
C4 C3 C14 O4 -6.6(13) . . . . ?
C2 C3 C14 O4 170.1(9) . . . . ?
C4 C3 C14 Tb1 -73(5) . . . 4_556 ?
C2 C3 C14 Tb1 104(5) . . . 4_556 ?
Tb1 O6 C15 O7 21.0(12) . . . . ?
Tb1 O6 C15 C16 -158.1(6) . . . . ?
O6 C15 C16 C18 -82.0(10) . . . 7_577 ?
O7 C15 C16 C18 98.8(9) . . . 7_577 ?
O6 C15 C16 C17 97.9(10) . . . . ?
O7 C15 C16 C17 -81.3(10) . . . . ?
C18 C16 C17 C22 -178.6(13) 7_577 . . . ?
C15 C16 C17 C22 1.6(17) . . . . ?
C18 C16 C17 C18 -0.2(15) 7_577 . . . ?
C15 C16 C17 C18 180.0(8) . . . . ?
C22 C17 C18 C16 178.7(12) . . . 7_577 ?
C16 C17 C18 C16 0.2(15) . . . 7_577 ?
C22 C17 C18 C19 -3.6(18) . . . . ?
C16 C17 C18 C19 177.9(12) . . . . ?
C16 C18 C19 C20 -177.5(16) 7_577 . . . ?
C17 C18 C19 C20 5(2) . . . . ?
C18 C19 C20 C21 -2(3) . . . . ?
C19 C20 C21 C22 -2(3) . . . . ?
C20 C21 C22 C17 3(3) . . . . ?
C16 C17 C22 C21 178.2(15) . . . . ?
C18 C17 C22 C21 0(2) . . . . ?
O6 C15 O7 Tb1 19.4(13) . . . 4_556 ?
C16 C15 O7 Tb1 -161.4(5) . . . 4_556 ?
