#------------------------------------------------------------------------------
#$Date: 2022-11-24 04:11:54 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245908.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_7245908
loop_
_publ_author_name
'Si, Xuezhen'
'Pan, Xuze'
'Xue, Jintang'
'Yao, Qingxia'
'Huang, Xianqiang'
'Duan, Wenzeng'
'Qiu, Yi'
'Su, Jie'
'Cao, Minglei'
'Li, Jun'
_publ_section_title
;
 Robust acid--base Ln-MOFs: searching for efficient catalysts in
 cycloaddition of CO2 with epoxides and cascade
 deacetalization--Knoevenagel reactions
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              33501
_journal_page_last               33509
_journal_paper_doi               10.1039/D2RA06545B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C31 H30 N3 O8 Tb'
_chemical_formula_weight         731.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                113.037(2)
_cell_angle_beta                 93.343(2)
_cell_angle_gamma                106.968(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8772(3)
_cell_length_b                   12.9580(3)
_cell_length_c                   14.1742(3)
_cell_measurement_reflns_used    11088
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.7600
_cell_measurement_theta_min      2.4260
_cell_volume                     1407.29(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5141
_reflns_number_total             5525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06545b2.cif
_cod_data_source_block           3
_cod_database_code               7245908
_shelx_shelxl_version_number     2014/7
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.615
_oxdiff_exptl_absorpt_empirical_full_max 2.495
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.25141(2) 0.05589(2) 0.49458(2) 0.01051(5) Uani 1 1 d . . . . .
O1 O 0.1181(2) 0.15797(18) 0.60675(14) 0.0191(5) Uani 1 1 d . . . . .
O2 O -0.1282(2) 0.13722(18) 0.64050(14) 0.0184(5) Uani 1 1 d . . . . .
O3 O 0.1565(2) 0.93279(18) 0.57839(15) 0.0189(5) Uani 1 1 d . . . . .
O4 O -0.0884(2) 0.91070(19) 0.61711(15) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.5431(2) 0.88167(19) 1.36622(14) 0.0201(5) Uani 1 1 d . . . . .
O6 O 0.4377(2) 1.02421(18) 1.39018(14) 0.0183(5) Uani 1 1 d . . . . .
O7 O 0.4066(3) 0.25124(19) 0.51785(16) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.1914(3) 0.6991(2) 0.89795(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.5900(3) 0.3664(3) 0.4628(2) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.1546(4) 0.5734(3) 0.8413(2) 0.0155(6) Uani 1 1 d . . . . .
C2 C 0.0280(4) 0.4941(3) 0.8583(2) 0.0181(7) Uani 1 1 d . . . . .
H2 H -0.0286 0.5235 0.9118 0.022 Uiso 1 1 calc R U . . .
C3 C -0.0161(4) 0.3725(3) 0.7974(2) 0.0161(6) Uani 1 1 d . . . . .
H3 H -0.1049 0.3187 0.8079 0.019 Uiso 1 1 calc R U . . .
C4 C 0.0694(3) 0.3292(3) 0.7211(2) 0.0134(6) Uani 1 1 d . . . . .
C5 C 0.2005(4) 0.4085(3) 0.7077(2) 0.0191(7) Uani 1 1 d . . . . .
H5 H 0.2625 0.3792 0.6579 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2412(4) 0.5302(3) 0.7666(2) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.3290 0.5842 0.7556 0.023 Uiso 1 1 calc R U . . .
C7 C 0.0165(4) 0.1983(3) 0.6515(2) 0.0145(6) Uani 1 1 d . . . . .
C8 C 0.1607(4) 0.7601(2) 0.83731(19) 0.0143(6) Uani 1 1 d . . . . .
C9 C 0.0056(4) 0.7552(3) 0.8119(2) 0.0223(7) Uani 1 1 d . . . . .
H9 H -0.0773 0.7181 0.8396 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0297(4) 0.8045(3) 0.7457(2) 0.0204(7) Uani 1 1 d . . . . .
H10 H -0.1361 0.8031 0.7302 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0885(4) 0.8554(3) 0.7028(2) 0.0147(6) Uani 1 1 d . . . . .
C12 C 0.2458(4) 0.8621(3) 0.7299(2) 0.0193(7) Uani 1 1 d . . . . .
H12 H 0.3284 0.8981 0.7014 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2818(4) 0.8161(3) 0.7989(2) 0.0214(7) Uani 1 1 d . . . . .
H13 H 0.3896 0.8233 0.8193 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0495(4) 0.9040(2) 0.6267(2) 0.0142(6) Uani 1 1 d . . . . .
C15 C 0.2634(3) 0.7587(3) 1.0035(2) 0.0138(6) Uani 1 1 d . . . . .
C16 C 0.2639(4) 0.8738(3) 1.0648(2) 0.0190(7) Uani 1 1 d . . . . .
H16 H 0.2198 0.9141 1.0335 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3283(4) 0.9289(3) 1.1706(2) 0.0179(7) Uani 1 1 d . . . . .
H17 H 0.3244 1.0058 1.2119 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3986(3) 0.8735(3) 1.2176(2) 0.0140(6) Uani 1 1 d . . . . .
C19 C 0.4015(3) 0.7611(3) 1.1559(2) 0.0151(6) Uani 1 1 d . . . . .
H19 H 0.4506 0.7228 1.1868 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3351(3) 0.7034(3) 1.0510(2) 0.0146(6) Uani 1 1 d . . . . .
H20 H 0.3379 0.6259 1.0105 0.017 Uiso 1 1 calc R U . . .
C21 C 0.4641(3) 0.9304(3) 1.3325(2) 0.0147(6) Uani 1 1 d . . . . .
C22 C 0.5483(4) 0.3051(3) 0.5182(2) 0.0206(7) Uani 1 1 d . . . . .
C23 C 0.6966(4) 0.3139(4) 0.5806(3) 0.0392(10) Uani 1 1 d . . . . .
H23A H 0.7109 0.2352 0.5561 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6907 0.3423 0.6556 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8330(5) 0.4022(4) 0.5639(3) 0.0529(12) Uani 1 1 d . . . . .
H24A H 0.9203 0.3696 0.5445 0.064 Uiso 1 1 calc R U . . .
H24B H 0.8770 0.4778 0.6282 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7625(4) 0.4232(4) 0.4756(3) 0.0334(8) Uani 1 1 d . . . . .
H25A H 0.7908 0.5096 0.4947 0.040 Uiso 1 1 calc R U . . .
H25B H 0.8009 0.3857 0.4107 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4731(4) 0.3696(4) 0.3883(3) 0.0459(11) Uani 1 1 d . . . . .
H26A H 0.4696 0.3117 0.3177 0.069 Uiso 1 1 calc R U . . .
H26B H 0.5044 0.4498 0.3909 0.069 Uiso 1 1 calc R U . . .
H26C H 0.3668 0.3493 0.4063 0.069 Uiso 1 1 calc R U . . .
O8 O 0.3786(3) 0.2260(2) 0.13151(18) 0.0425(7) Uani 1 1 d . . . . .
N3 N 0.3051(3) 0.3203(3) 0.0406(2) 0.0276(7) Uani 1 1 d . . . . .
C27 C 0.3146(4) 0.2241(3) 0.0510(2) 0.0296(8) Uani 1 1 d . . . . .
C28 C 0.2353(6) 0.1166(4) -0.0495(3) 0.0490(11) Uani 1 1 d . . . . .
H28A H 0.1424 0.0601 -0.0393 0.059 Uiso 1 1 calc R U . . .
H28B H 0.3118 0.0753 -0.0770 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1806(5) 0.1619(4) -0.1239(3) 0.0382(9) Uani 1 1 d . . . . .
H29A H 0.0633 0.1233 -0.1507 0.046 Uiso 1 1 calc R U . . .
H29B H 0.2360 0.1449 -0.1840 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2237(6) 0.2953(4) -0.0614(3) 0.0490(12) Uani 1 1 d . . . . .
H30A H 0.2952 0.3397 -0.0942 0.059 Uiso 1 1 calc R U . . .
H30B H 0.1259 0.3176 -0.0561 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3718(5) 0.4405(3) 0.1225(3) 0.0441(10) Uani 1 1 d . . . . .
H31A H 0.4090 0.4380 0.1878 0.066 Uiso 1 1 calc R U . . .
H31B H 0.2893 0.4780 0.1323 0.066 Uiso 1 1 calc R U . . .
H31C H 0.4625 0.4869 0.1029 0.066 Uiso 1 1 calc R 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 O6 158.48(8) . 1_544 ?
O1 Tb1 O5 89.28(7) . 2_667 ?
O6 Tb1 O5 86.29(7) 1_544 2_667 ?
O1 Tb1 O4 78.54(7) . 2_566 ?
O6 Tb1 O4 96.28(7) 1_544 2_566 ?
O5 Tb1 O4 153.08(8) 2_667 2_566 ?
O1 Tb1 O3 78.19(7) . 1_545 ?
O6 Tb1 O3 120.66(7) 1_544 1_545 ?
O5 Tb1 O3 75.12(7) 2_667 1_545 ?
O4 Tb1 O3 124.46(7) 2_566 1_545 ?
O1 Tb1 O2 123.93(7) . 2_556 ?
O6 Tb1 O2 74.34(7) 1_544 2_556 ?
O5 Tb1 O2 127.90(7) 2_667 2_556 ?
O4 Tb1 O2 78.16(7) 2_566 2_556 ?
O3 Tb1 O2 74.58(7) 1_545 2_556 ?
O1 Tb1 O7 82.21(8) . . ?
O6 Tb1 O7 76.28(7) 1_544 . ?
O5 Tb1 O7 76.49(7) 2_667 . ?
O4 Tb1 O7 78.12(7) 2_566 . ?
O3 Tb1 O7 145.46(7) 1_545 . ?
O2 Tb1 O7 139.57(7) 2_556 . ?
C7 O1 Tb1 166.46(19) . . ?
C7 O2 Tb1 122.56(18) . 2_556 ?
C14 O3 Tb1 143.83(19) . 1_565 ?
C14 O4 Tb1 137.85(18) . 2_566 ?
C21 O5 Tb1 136.0(2) . 2_667 ?
C21 O6 Tb1 132.56(19) . 1_566 ?
C22 O7 Tb1 137.0(2) . . ?
C15 N1 C1 121.4(2) . . ?
C15 N1 C8 122.7(2) . . ?
C1 N1 C8 115.7(2) . . ?
C22 N2 C26 122.4(3) . . ?
C22 N2 C25 114.9(3) . . ?
C26 N2 C25 122.5(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 N1 120.1(3) . . ?
C2 C1 N1 120.2(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C7 120.4(3) . . ?
C3 C4 C7 120.0(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C7 O2 124.8(3) . . ?
O1 C7 C4 117.8(3) . . ?
O2 C7 C4 117.4(3) . . ?
C9 C8 C13 120.0(3) . . ?
C9 C8 N1 119.0(3) . . ?
C13 C8 N1 120.8(3) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 119.9(3) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O4 C14 O3 126.0(3) . . ?
O4 C14 C11 116.5(3) . . ?
O3 C14 C11 117.5(3) . . ?
N1 C15 C16 121.1(2) . . ?
N1 C15 C20 120.3(3) . . ?
C16 C15 C20 118.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 C21 120.1(2) . . ?
C17 C18 C21 121.5(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O5 C21 O6 123.7(3) . . ?
O5 C21 C18 117.2(3) . . ?
O6 C21 C18 119.1(2) . . ?
O7 C22 N2 124.0(3) . . ?
O7 C22 C23 127.1(3) . . ?
N2 C22 C23 108.8(3) . . ?
C22 C23 C24 105.6(3) . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 105.9(3) . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
N2 C25 C24 103.4(3) . . ?
N2 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
N2 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 C30 114.4(3) . . ?
C27 N3 C31 123.8(3) . . ?
C30 N3 C31 121.7(3) . . ?
O8 C27 N3 124.6(3) . . ?
O8 C27 C28 126.5(4) . . ?
N3 C27 C28 108.8(3) . . ?
C27 C28 C29 105.9(3) . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C30 106.0(3) . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N3 C30 C29 104.8(3) . . ?
N3 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
N3 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 2.2728(19) . ?
Tb1 O6 2.3018(19) 1_544 ?
Tb1 O5 2.3116(18) 2_667 ?
Tb1 O4 2.3288(18) 2_566 ?
Tb1 O3 2.3412(19) 1_545 ?
Tb1 O2 2.3522(19) 2_556 ?
Tb1 O7 2.382(2) . ?
O1 C7 1.253(3) . ?
O2 C7 1.259(3) . ?
O2 Tb1 2.3522(19) 2_556 ?
O3 C14 1.256(3) . ?
O3 Tb1 2.3412(19) 1_565 ?
O4 C14 1.255(3) . ?
O4 Tb1 2.3288(18) 2_566 ?
O5 C21 1.256(3) . ?
O5 Tb1 2.3117(18) 2_667 ?
O6 C21 1.270(3) . ?
O6 Tb1 2.3018(19) 1_566 ?
O7 C22 1.246(4) . ?
N1 C15 1.393(3) . ?
N1 C1 1.428(4) . ?
N1 C8 1.439(3) . ?
N2 C22 1.318(4) . ?
N2 C26 1.457(4) . ?
N2 C25 1.458(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C7 1.497(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.379(4) . ?
C8 C13 1.380(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C14 1.516(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.400(4) . ?
C15 C20 1.402(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 C21 1.494(4) . ?
C19 C20 1.374(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.492(4) . ?
C23 C24 1.507(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.233(4) . ?
N3 C27 1.337(4) . ?
N3 C30 1.445(4) . ?
N3 C31 1.446(4) . ?
C27 C28 1.491(5) . ?
C28 C29 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.515(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
C15 N1 C1 C6 -109.4(3) . . . . ?
C8 N1 C1 C6 66.0(4) . . . . ?
C15 N1 C1 C2 73.0(4) . . . . ?
C8 N1 C1 C2 -111.5(3) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
N1 C1 C2 C3 174.7(2) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C7 -176.7(2) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C7 C4 C5 C6 174.8(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
N1 C1 C6 C5 -176.6(3) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
Tb1 O1 C7 O2 33.4(10) . . . . ?
Tb1 O1 C7 C4 -145.0(7) . . . . ?
Tb1 O2 C7 O1 -14.0(4) 2_556 . . . ?
Tb1 O2 C7 C4 164.37(16) 2_556 . . . ?
C5 C4 C7 O1 23.2(4) . . . . ?
C3 C4 C7 O1 -159.1(2) . . . . ?
C5 C4 C7 O2 -155.3(3) . . . . ?
C3 C4 C7 O2 22.5(4) . . . . ?
C15 N1 C8 C9 -104.9(3) . . . . ?
C1 N1 C8 C9 79.8(4) . . . . ?
C15 N1 C8 C13 79.5(4) . . . . ?
C1 N1 C8 C13 -95.9(3) . . . . ?
C13 C8 C9 C10 1.3(5) . . . . ?
N1 C8 C9 C10 -174.4(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C9 C10 C11 C12 -3.0(5) . . . . ?
C9 C10 C11 C14 177.1(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C14 C11 C12 C13 -179.2(3) . . . . ?
C9 C8 C13 C12 -3.4(5) . . . . ?
N1 C8 C13 C12 172.2(3) . . . . ?
C11 C12 C13 C8 2.3(5) . . . . ?
Tb1 O4 C14 O3 11.1(5) 2_566 . . . ?
Tb1 O4 C14 C11 -168.13(19) 2_566 . . . ?
Tb1 O3 C14 O4 26.5(5) 1_565 . . . ?
Tb1 O3 C14 C11 -154.3(2) 1_565 . . . ?
C10 C11 C14 O4 9.7(4) . . . . ?
C12 C11 C14 O4 -170.2(3) . . . . ?
C10 C11 C14 O3 -169.6(3) . . . . ?
C12 C11 C14 O3 10.5(4) . . . . ?
C1 N1 C15 C16 -164.3(3) . . . . ?
C8 N1 C15 C16 20.6(5) . . . . ?
C1 N1 C15 C20 14.8(4) . . . . ?
C8 N1 C15 C20 -160.3(3) . . . . ?
N1 C15 C16 C17 176.5(3) . . . . ?
C20 C15 C16 C17 -2.6(5) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C16 C17 C18 C21 -178.1(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C21 C18 C19 C20 176.7(3) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
N1 C15 C20 C19 -177.9(3) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
Tb1 O5 C21 O6 -28.3(5) 2_667 . . . ?
Tb1 O5 C21 C18 151.7(2) 2_667 . . . ?
Tb1 O6 C21 O5 -81.5(4) 1_566 . . . ?
Tb1 O6 C21 C18 98.5(3) 1_566 . . . ?
C19 C18 C21 O5 11.2(4) . . . . ?
C17 C18 C21 O5 -171.3(3) . . . . ?
C19 C18 C21 O6 -168.8(3) . . . . ?
C17 C18 C21 O6 8.7(4) . . . . ?
Tb1 O7 C22 N2 129.0(3) . . . . ?
Tb1 O7 C22 C23 -52.2(5) . . . . ?
C26 N2 C22 O7 -5.0(5) . . . . ?
C25 N2 C22 O7 179.6(3) . . . . ?
C26 N2 C22 C23 176.1(3) . . . . ?
C25 N2 C22 C23 0.6(4) . . . . ?
O7 C22 C23 C24 -172.3(3) . . . . ?
N2 C22 C23 C24 6.6(4) . . . . ?
C22 C23 C24 C25 -10.8(5) . . . . ?
C22 N2 C25 C24 -7.4(4) . . . . ?
C26 N2 C25 C24 177.1(4) . . . . ?
C23 C24 C25 N2 10.8(5) . . . . ?
C30 N3 C27 O8 -179.8(3) . . . . ?
C31 N3 C27 O8 1.3(6) . . . . ?
C30 N3 C27 C28 -0.1(4) . . . . ?
C31 N3 C27 C28 -179.0(3) . . . . ?
O8 C27 C28 C29 -178.5(3) . . . . ?
N3 C27 C28 C29 1.8(4) . . . . ?
C27 C28 C29 C30 -2.7(5) . . . . ?
C27 N3 C30 C29 -1.7(5) . . . . ?
C31 N3 C30 C29 177.3(3) . . . . ?
C28 C29 C30 N3 2.7(5) . . . . ?
