#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:07:34 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300712 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/05/7250542.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_7250542
loop_
_publ_author_name
'Lin, Yang'
'Zhang, Wenxi'
'Lv, Yanjie'
'Zhao, Yihe'
'Cui, Hongtao'
'Sun, Jing'
'Li, Xiao'
'Zhou, Dongling'
'Su, Zhongmin'
_publ_section_title
;
 Lanthanide metal--organic frameworks as multifunctional sensors for
 chemicals and temperature
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4351
_journal_page_last               4359
_journal_paper_doi               10.1039/D5CE00382B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C23 H11 N3 O11 Tb'
_chemical_formula_sum            'C23 H13 N3 O11 Tb'
_chemical_formula_weight         666.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.885(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4888(14)
_cell_length_b                   10.0261(4)
_cell_length_c                   27.1521(13)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    298.04
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.49
_cell_volume                     6790.6(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.04
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43793
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.171
_diffrn_reflns_theta_max         25.171
_diffrn_reflns_theta_min         3.001
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+44.3884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4861
_reflns_number_total             6027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00382b2.cif
_cod_data_source_block           CUST-923
_cod_depositor_comments
'Adding full bibliography for 7250536--7250544.cif.'
_cod_database_code               7250542
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C3(H3A), C8(H8), C10(H10), C12(H12), C14(H14),
 C20(H20), C22(H22), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.44044(2) -0.06454(2) 0.33064(2) 0.01942(10) Uani 1 1 d . . . . .
O1 O 0.38001(15) -0.0579(4) 0.36228(15) 0.0283(9) Uani 1 1 d . . . . .
O2 O 0.38209(19) 0.2122(4) 0.75753(16) 0.0423(12) Uani 1 1 d . . . . .
O3 O 0.37603(16) 0.9240(4) 0.75591(16) 0.0339(10) Uani 1 1 d . . . . .
O4 O 0.43459(18) 0.8260(4) 0.83311(17) 0.0435(12) Uani 1 1 d . . . . .
O6 O 0.3060(2) 0.0644(5) 0.31870(17) 0.0563(14) Uani 1 1 d . . . . .
O7 O 0.43085(19) 0.3125(4) 0.83648(16) 0.0469(13) Uani 1 1 d . . . . .
N1 N 0.24160(17) 0.5056(4) 0.50207(17) 0.0224(10) Uani 1 1 d . . . . .
O8 O 0.50019(19) 0.0300(6) 0.57020(18) 0.0624(16) Uani 1 1 d . . . . .
N2 N 0.28646(19) 0.5578(4) 0.61158(18) 0.0285(11) Uani 1 1 d . . . . .
H2 H 0.292831 0.493625 0.594638 0.034 Uiso 1 1 calc R U . . .
O9 O 0.2298(2) 0.7315(5) 0.59648(18) 0.0562(14) Uani 1 1 d . . . . .
C1 C 0.3752(2) 0.6879(5) 0.7555(2) 0.0222(11) Uani 1 1 d . . . . .
N3 N 0.29073(18) 0.3212(5) 0.47147(18) 0.0296(11) Uani 1 1 d . . . . .
H3 H 0.300254 0.351978 0.504538 0.036 Uiso 1 1 calc R U . . .
O10 O 0.4681(2) 0.1389(7) 0.61441(19) 0.079(2) Uani 1 1 d . . . . .
O11 O 0.22295(18) 0.3283(5) 0.38139(17) 0.0502(13) Uani 1 1 d . . . . .
C2 C 0.3942(2) 0.5699(5) 0.7845(2) 0.0247(12) Uani 1 1 d . . . . .
H2A H 0.419027 0.571437 0.822671 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3374(2) 0.6860(5) 0.6983(2) 0.0239(12) Uani 1 1 d . . . . .
H3A H 0.323715 0.765499 0.678979 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4623(2) 0.0929(6) 0.5696(2) 0.0272(13) Uani 1 1 d . . . . .
C5 C 0.3265(2) 0.2290(5) 0.4674(2) 0.0234(12) Uani 1 1 d . . . . .
C6 C 0.3563(2) 0.0852(5) 0.4173(2) 0.0243(12) Uani 1 1 d . . . . .
C7 C 0.3961(2) 0.8180(5) 0.7836(2) 0.0227(12) Uani 1 1 d . . . . .
C8 C 0.3736(2) 0.2000(6) 0.5170(2) 0.0278(13) Uani 1 1 d . . . . .
H8 H 0.379636 0.237680 0.550856 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3459(2) 0.0267(6) 0.3618(2) 0.0285(13) Uani 1 1 d . . . . .
C10 C 0.3177(2) 0.1679(5) 0.4176(2) 0.0257(12) Uani 1 1 d . . . . .
H10 H 0.285824 0.182858 0.384580 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3203(2) 0.5647(5) 0.6704(2) 0.0225(11) Uani 1 1 d . . . . .
C12 C 0.4034(2) 0.0584(6) 0.4657(2) 0.0274(12) Uani 1 1 d . . . . .
H12 H 0.429367 0.003397 0.464936 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3764(2) 0.4485(5) 0.7568(2) 0.0253(12) Uani 1 1 d . . . . .
C14 C 0.3393(2) 0.4462(5) 0.6996(2) 0.0268(12) Uani 1 1 d . . . . .
H14 H 0.327249 0.365138 0.681086 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3973(2) 0.3181(5) 0.7855(2) 0.0246(12) Uani 1 1 d . . . . .
C16 C 0.2182(2) 0.4733(5) 0.4477(2) 0.0249(12) Uani 1 1 d . . . . .
C17 C 0.2442(2) 0.3660(6) 0.4303(2) 0.0291(13) Uani 1 1 d . . . . .
C18 C 0.2190(2) 0.6032(5) 0.5173(2) 0.0254(12) Uani 1 1 d . . . . .
C19 C 0.4112(2) 0.1158(6) 0.5158(2) 0.0266(12) Uani 1 1 d . . . . .
C20 C 0.1717(3) 0.5355(7) 0.4070(2) 0.0405(16) Uani 1 1 d . . . . .
H20 H 0.156050 0.509501 0.369537 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2459(2) 0.6383(6) 0.5790(2) 0.0313(14) Uani 1 1 d . . . . .
C22 C 0.1735(3) 0.6709(7) 0.4792(3) 0.0409(16) Uani 1 1 d . . . . .
H22 H 0.159373 0.739220 0.491206 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1495(3) 0.6356(8) 0.4234(3) 0.0491(19) Uani 1 1 d . . . . .
H23 H 0.118679 0.679099 0.397151 0.059 Uiso 1 1 calc R U . . .
O5 O 0.4806(2) -0.0350(6) 0.2744(2) 0.0724(16) 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 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 88.98(15) . 6 ?
O1 Tb1 O3 83.89(14) . 6_565 ?
O1 Tb1 O4 83.35(15) . 6_565 ?
O1 Tb1 O7 83.09(15) . 6 ?
O1 Tb1 O8 79.88(16) . 5_656 ?
O1 Tb1 O10 124.51(16) . 5_656 ?
O1 Tb1 C4 102.37(15) . 5_656 ?
O1 Tb1 C7 83.61(15) . 6_565 ?
O1 Tb1 C15 86.55(15) . 6 ?
O1 Tb1 O5 161.66(18) . . ?
O2 Tb1 O3 73.93(13) 6 6_565 ?
O2 Tb1 O4 127.64(14) 6 6_565 ?
O2 Tb1 O7 52.15(13) 6 6 ?
O2 Tb1 O8 147.87(18) 6 5_656 ?
O2 Tb1 O10 115.64(18) 6 5_656 ?
O2 Tb1 C4 134.97(15) 6 5_656 ?
O2 Tb1 C7 100.91(14) 6 6_565 ?
O2 Tb1 C15 26.06(14) 6 6 ?
O3 Tb1 O7 124.50(13) 6_565 6 ?
O3 Tb1 C4 149.78(15) 6_565 5_656 ?
O3 Tb1 C7 26.99(14) 6_565 6_565 ?
O3 Tb1 C15 99.47(14) 6_565 6 ?
O4 Tb1 O3 53.80(13) 6_565 6_565 ?
O4 Tb1 O7 166.45(17) 6_565 6 ?
O4 Tb1 O8 81.19(17) 6_565 5_656 ?
O4 Tb1 O10 111.1(2) 6_565 5_656 ?
O4 Tb1 C4 97.12(15) 6_565 5_656 ?
O4 Tb1 C7 26.83(14) 6_565 6_565 ?
O4 Tb1 C15 152.22(15) 6_565 6 ?
O7 Tb1 C4 85.72(15) 6 5_656 ?
O7 Tb1 C7 150.02(15) 6 6_565 ?
O7 Tb1 C15 26.12(13) 6 6 ?
O8 Tb1 O3 133.59(15) 5_656 6_565 ?
O8 Tb1 O7 96.34(17) 5_656 6 ?
O8 Tb1 C4 26.27(15) 5_656 5_656 ?
O8 Tb1 C7 107.58(17) 5_656 6_565 ?
O8 Tb1 C15 122.36(18) 5_656 6 ?
O10 Tb1 O3 148.5(2) 5_656 6_565 ?
O10 Tb1 O7 76.9(2) 5_656 6 ?
O10 Tb1 O8 52.33(15) 5_656 5_656 ?
O10 Tb1 C4 26.07(15) 5_656 5_656 ?
O10 Tb1 C7 132.2(2) 5_656 6_565 ?
O10 Tb1 C15 96.0(2) 5_656 6 ?
C4 Tb1 C15 110.32(16) 5_656 6 ?
C7 Tb1 C4 123.41(16) 6_565 5_656 ?
C7 Tb1 C15 126.25(15) 6_565 6 ?
O5 Tb1 O2 84.20(19) . 6 ?
O5 Tb1 O3 77.86(18) . 6_565 ?
O5 Tb1 O4 87.37(19) . 6_565 ?
O5 Tb1 O7 105.67(19) . 6 ?
O5 Tb1 O8 114.3(2) . 5_656 ?
O5 Tb1 O10 73.7(2) . 5_656 ?
O5 Tb1 C4 94.44(19) . 5_656 ?
O5 Tb1 C7 81.01(18) . 6_565 ?
O5 Tb1 C15 94.51(19) . 6 ?
C9 O1 Tb1 136.5(4) . . ?
C15 O2 Tb1 97.1(3) . 6_556 ?
C7 O3 Tb1 92.8(3) . 6_566 ?
C7 O4 Tb1 94.0(3) . 6_566 ?
C15 O7 Tb1 91.3(3) . 6_556 ?
C16 N1 C18 117.5(4) . . ?
C4 O8 Tb1 94.5(3) . 5_656 ?
C11 N2 H2 115.9 . . ?
C21 N2 H2 115.9 . . ?
C21 N2 C11 128.2(5) . . ?
C2 C1 C3 120.1(5) . . ?
C2 C1 C7 120.7(5) . . ?
C3 C1 C7 119.1(5) . . ?
C5 N3 H3 116.0 . . ?
C17 N3 H3 116.0 . . ?
C17 N3 C5 128.0(4) . . ?
C4 O10 Tb1 94.8(4) . 5_656 ?
C1 C2 H2A 120.0 . . ?
C1 C2 C13 120.1(5) . . ?
C13 C2 H2A 120.0 . . ?
C1 C3 H3A 120.1 . . ?
C11 C3 C1 119.8(5) . . ?
C11 C3 H3A 120.1 . . ?
O8 C4 Tb1 59.3(3) . 5_656 ?
O8 C4 C19 121.2(5) . . ?
O10 C4 Tb1 59.1(3) . 5_656 ?
O10 C4 O8 118.3(5) . . ?
O10 C4 C19 120.5(5) . . ?
C19 C4 Tb1 176.8(4) . 5_656 ?
C8 C5 N3 116.9(4) . . ?
C10 C5 N3 124.3(5) . . ?
C10 C5 C8 118.8(5) . . ?
C10 C6 C9 117.8(5) . . ?
C12 C6 C9 120.5(5) . . ?
C12 C6 C10 121.6(5) . . ?
O3 C7 Tb1 60.2(3) . 6_566 ?
O3 C7 C1 118.6(5) . . ?
O4 C7 Tb1 59.2(3) . 6_566 ?
O4 C7 O3 119.3(5) . . ?
O4 C7 C1 122.0(5) . . ?
C1 C7 Tb1 174.7(4) . 6_566 ?
C5 C8 H8 120.0 . . ?
C19 C8 C5 120.0(5) . . ?
C19 C8 H8 120.0 . . ?
O1 C9 C6 117.7(5) . . ?
O6 C9 O1 123.9(5) . . ?
O6 C9 C6 118.4(5) . . ?
C5 C10 H10 120.0 . . ?
C6 C10 C5 120.0(5) . . ?
C6 C10 H10 120.0 . . ?
C3 C11 N2 121.8(5) . . ?
C14 C11 N2 118.0(5) . . ?
C14 C11 C3 120.0(5) . . ?
C6 C12 H12 120.9 . . ?
C6 C12 C19 118.2(5) . . ?
C19 C12 H12 120.9 . . ?
C2 C13 C14 119.9(5) . . ?
C2 C13 C15 122.4(5) . . ?
C14 C13 C15 117.6(5) . . ?
C11 C14 C13 120.0(5) . . ?
C11 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O2 C15 Tb1 56.8(3) . 6_556 ?
O2 C15 C13 119.5(5) . . ?
O7 C15 Tb1 62.6(3) . 6_556 ?
O7 C15 O2 119.3(5) . . ?
O7 C15 C13 121.1(5) . . ?
C13 C15 Tb1 173.6(4) . 6_556 ?
N1 C16 C17 117.5(5) . . ?
N1 C16 C20 122.8(5) . . ?
C20 C16 C17 119.7(5) . . ?
N3 C17 C16 114.8(5) . . ?
O11 C17 N3 125.2(5) . . ?
O11 C17 C16 120.0(5) . . ?
N1 C18 C21 116.8(5) . . ?
N1 C18 C22 122.8(5) . . ?
C22 C18 C21 120.3(5) . . ?
C8 C19 C4 118.0(5) . . ?
C8 C19 C12 121.3(5) . . ?
C12 C19 C4 120.6(5) . . ?
C16 C20 H20 120.6 . . ?
C23 C20 C16 118.8(6) . . ?
C23 C20 H20 120.6 . . ?
N2 C21 C18 114.0(5) . . ?
O9 C21 N2 124.5(5) . . ?
O9 C21 C18 121.4(5) . . ?
C18 C22 H22 120.5 . . ?
C23 C22 C18 119.1(6) . . ?
C23 C22 H22 120.5 . . ?
C20 C23 C22 119.0(6) . . ?
C20 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
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 O1 2.266(4) . ?
Tb1 O2 2.389(4) 6 ?
Tb1 O3 2.424(4) 6_565 ?
Tb1 O4 2.401(4) 6_565 ?
Tb1 O7 2.515(4) 6 ?
Tb1 O8 2.414(4) 5_656 ?
Tb1 O10 2.412(5) 5_656 ?
Tb1 C4 2.801(5) 5_656 ?
Tb1 C7 2.789(5) 6_565 ?
Tb1 C15 2.833(5) 6 ?
Tb1 O5 2.328(6) . ?
O1 C9 1.286(7) . ?
O2 C15 1.254(6) . ?
O3 C7 1.267(6) . ?
O4 C7 1.262(6) . ?
O6 C9 1.233(7) . ?
O7 C15 1.248(6) . ?
N1 C16 1.334(7) . ?
N1 C18 1.341(7) . ?
O8 C4 1.243(7) . ?
N2 H2 0.8600 . ?
N2 C11 1.413(6) . ?
N2 C21 1.335(7) . ?
O9 C21 1.233(7) . ?
C1 C2 1.380(7) . ?
C1 C3 1.399(7) . ?
C1 C7 1.483(7) . ?
N3 H3 0.8600 . ?
N3 C5 1.419(7) . ?
N3 C17 1.332(7) . ?
O10 C4 1.235(7) . ?
O11 C17 1.224(7) . ?
C2 H2A 0.9300 . ?
C2 C13 1.391(7) . ?
C3 H3A 0.9300 . ?
C3 C11 1.390(7) . ?
C4 C19 1.501(7) . ?
C5 C8 1.399(7) . ?
C5 C10 1.392(7) . ?
C6 C9 1.507(7) . ?
C6 C10 1.380(7) . ?
C6 C12 1.377(8) . ?
C8 H8 0.9300 . ?
C8 C19 1.376(8) . ?
C10 H10 0.9300 . ?
C11 C14 1.386(7) . ?
C12 H12 0.9300 . ?
C12 C19 1.392(7) . ?
C13 C14 1.395(7) . ?
C13 C15 1.490(7) . ?
C14 H14 0.9300 . ?
C16 C17 1.504(8) . ?
C16 C20 1.397(8) . ?
C18 C21 1.508(7) . ?
C18 C22 1.385(8) . ?
C20 H20 0.9300 . ?
C20 C23 1.369(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(9) . ?
C23 H23 0.9300 . ?
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
Tb1 O1 C9 O6 65.8(8) . . . . ?
Tb1 O1 C9 C6 -112.7(5) . . . . ?
Tb1 O2 C15 O7 -4.0(6) 6_556 . . . ?
Tb1 O2 C15 C13 173.8(4) 6_556 . . . ?
Tb1 O3 C7 O4 2.9(6) 6_566 . . . ?
Tb1 O3 C7 C1 -174.0(4) 6_566 . . . ?
Tb1 O4 C7 O3 -3.0(6) 6_566 . . . ?
Tb1 O4 C7 C1 173.9(5) 6_566 . . . ?
Tb1 O7 C15 O2 3.8(6) 6_556 . . . ?
Tb1 O7 C15 C13 -174.0(5) 6_556 . . . ?
Tb1 O8 C4 O10 -2.3(7) 5_656 . . . ?
Tb1 O8 C4 C19 176.3(5) 5_656 . . . ?
Tb1 O10 C4 O8 2.3(7) 5_656 . . . ?
Tb1 O10 C4 C19 -176.3(5) 5_656 . . . ?
N1 C16 C17 N3 -4.7(8) . . . . ?
N1 C16 C17 O11 176.5(6) . . . . ?
N1 C16 C20 C23 1.2(10) . . . . ?
N1 C18 C21 N2 -6.0(8) . . . . ?
N1 C18 C21 O9 176.0(6) . . . . ?
N1 C18 C22 C23 1.3(10) . . . . ?
O8 C4 C19 C8 -172.0(6) . . . . ?
O8 C4 C19 C12 4.8(9) . . . . ?
N2 C11 C14 C13 174.5(5) . . . . ?
C1 C2 C13 C14 0.1(9) . . . . ?
C1 C2 C13 C15 177.3(5) . . . . ?
C1 C3 C11 N2 -173.3(5) . . . . ?
C1 C3 C11 C14 2.2(8) . . . . ?
N3 C5 C8 C19 -177.3(5) . . . . ?
N3 C5 C10 C6 176.3(5) . . . . ?
O10 C4 C19 C8 6.5(9) . . . . ?
O10 C4 C19 C12 -176.6(6) . . . . ?
C2 C1 C3 C11 -2.0(8) . . . . ?
C2 C1 C7 O3 -177.3(5) . . . . ?
C2 C1 C7 O4 5.8(9) . . . . ?
C2 C13 C14 C11 0.1(9) . . . . ?
C2 C13 C15 O2 -175.6(6) . . . . ?
C2 C13 C15 O7 2.1(9) . . . . ?
C3 C1 C2 C13 0.9(8) . . . . ?
C3 C1 C7 O3 5.2(8) . . . . ?
C3 C1 C7 O4 -171.7(5) . . . . ?
C3 C11 C14 C13 -1.3(8) . . . . ?
C5 N3 C17 O11 4.1(10) . . . . ?
C5 N3 C17 C16 -174.6(5) . . . . ?
C5 C8 C19 C4 177.1(5) . . . . ?
C5 C8 C19 C12 0.3(9) . . . . ?
C6 C12 C19 C4 -178.5(5) . . . . ?
C6 C12 C19 C8 -1.7(9) . . . . ?
C7 C1 C2 C13 -176.5(5) . . . . ?
C7 C1 C3 C11 175.4(5) . . . . ?
C8 C5 C10 C6 -2.9(8) . . . . ?
C9 C6 C10 C5 -177.2(5) . . . . ?
C9 C6 C12 C19 179.5(5) . . . . ?
C10 C5 C8 C19 2.1(9) . . . . ?
C10 C6 C9 O1 -175.0(5) . . . . ?
C10 C6 C9 O6 6.4(9) . . . . ?
C10 C6 C12 C19 0.8(9) . . . . ?
C11 N2 C21 O9 -3.3(10) . . . . ?
C11 N2 C21 C18 178.7(5) . . . . ?
C12 C6 C9 O1 6.2(8) . . . . ?
C12 C6 C9 O6 -172.3(6) . . . . ?
C12 C6 C10 C5 1.5(9) . . . . ?
C14 C13 C15 O2 1.7(8) . . . . ?
C14 C13 C15 O7 179.4(6) . . . . ?
C15 C13 C14 C11 -177.3(5) . . . . ?
C16 N1 C18 C21 179.9(5) . . . . ?
C16 N1 C18 C22 -0.6(9) . . . . ?
C16 C20 C23 C22 -0.4(11) . . . . ?
C17 N3 C5 C8 178.7(6) . . . . ?
C17 N3 C5 C10 -0.6(9) . . . . ?
C17 C16 C20 C23 -178.1(6) . . . . ?
C18 N1 C16 C17 178.6(5) . . . . ?
C18 N1 C16 C20 -0.7(8) . . . . ?
C18 C22 C23 C20 -0.7(11) . . . . ?
C20 C16 C17 N3 174.6(6) . . . . ?
C20 C16 C17 O11 -4.2(9) . . . . ?
C21 N2 C11 C3 -37.5(9) . . . . ?
C21 N2 C11 C14 146.9(6) . . . . ?
C21 C18 C22 C23 -179.2(6) . . . . ?
C22 C18 C21 N2 174.5(6) . . . . ?
C22 C18 C21 O9 -3.6(9) . . . . ?
