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#$Date: 2025-08-06 00:33:41 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250459.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_7250459
loop_
_publ_author_name
'Ushakov, Daniil A.'
'Ryadun, Alexey A.'
'Kovalenko, Konstantin A.'
'Kirilyuk, Igor A.'
'Demakov, Pavel A.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Solvatomorphism, CO2 adsorption and luminescence properties of
 non-aromatic bis-hydroxamate-based metal--organic frameworks
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4699
_journal_page_last               4706
_journal_paper_doi               10.1039/D5CE00383K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C28 H52 N6 O16 Tb2'
_chemical_formula_weight         1046.59
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-26 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.549(4)
_cell_angle_beta                 95.905(3)
_cell_angle_gamma                115.253(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5916(3)
_cell_length_b                   10.6052(5)
_cell_length_c                   11.5225(4)
_cell_measurement_reflns_used    8749
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.47
_cell_volume                     1013.11(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14616
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     435
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+1.5546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             3718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00383k2.cif
_cod_data_source_block           ud20-3_auto
_cod_depositor_comments
'Adding full bibliography for 7250459--7250460.cif.'
_cod_original_cell_volume        1013.11(8)
_cod_database_code               7250459
_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.
;
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.553
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
Tb01 Tb 0.57129(2) 0.91929(2) 0.84484(2) 0.01630(9) Uani 1 1 d . . . . .
O1M O 0.3366(3) 0.8762(4) 0.7586(3) 0.0265(8) Uani 1 1 d D . . . .
H1M H 0.284(4) 0.833(6) 0.6779(15) 0.032 Uiso 1 1 d D U . . .
H2M H 0.291(4) 0.907(6) 0.809(3) 0.032 Uiso 1 1 d D U . . .
O11 O 0.5253(8) 0.6633(7) 0.7620(4) 0.0201(9) Uani 0.823(19) 1 d D U P A 1
N11 N 0.5138(6) 0.5808(6) 0.6295(5) 0.0181(9) Uani 0.823(19) 1 d D U P A 1
C11 C 0.5219(9) 0.6608(9) 0.5615(8) 0.0205(10) Uani 0.823(19) 1 d D U P A 1
O12 O 0.5345(7) 0.7941(6) 0.6119(7) 0.0192(9) Uani 0.823(19) 1 d D U P A 1
O11' O 0.501(3) 0.779(3) 0.604(3) 0.0184(15) Uani 0.177(19) 1 d D U P A 2
N11' N 0.496(3) 0.634(3) 0.548(3) 0.0192(13) Uani 0.177(19) 1 d D U P A 2
C11' C 0.546(4) 0.610(3) 0.6471(18) 0.0195(12) Uani 0.177(19) 1 d D U P A 2
O12' O 0.573(3) 0.693(3) 0.7687(19) 0.0182(15) Uani 0.177(19) 1 d D U P A 2
C12 C 0.4977(5) 0.4282(5) 0.5882(4) 0.0244(8) Uani 1 1 d D U . . .
C13 C 0.3553(6) 0.3255(6) 0.6073(5) 0.0423(13) Uani 1 1 d . U . . .
H13A H 0.343733 0.220672 0.583579 0.063 Uiso 1 1 calc R U . . .
H13B H 0.270132 0.311132 0.549332 0.063 Uiso 1 1 calc R U . . .
H13C H 0.361397 0.379421 0.701138 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6306(6) 0.4426(6) 0.6701(5) 0.0400(13) Uani 1 1 d . U . . .
H14A H 0.611327 0.335408 0.648401 0.060 Uiso 1 1 calc R U . . .
H14B H 0.647731 0.504529 0.765926 0.060 Uiso 1 1 calc R U . . .
H14C H 0.718320 0.497136 0.648754 0.060 Uiso 1 1 calc R U . . .
O21 O 0.796(3) 0.972(4) 0.818(3) 0.0203(14) Uani 0.16(2) 1 d D U P A 1
N21 N 0.904(3) 0.987(4) 0.909(2) 0.0199(12) Uani 0.16(2) 1 d D U P A 1
C21 C 0.870(4) 1.017(5) 1.025(3) 0.0197(11) Uani 0.16(2) 1 d D U P A 1
O22 O 0.755(3) 1.016(4) 1.036(3) 0.0190(14) Uani 0.16(2) 1 d D U P A 1
O21' O 0.7398(5) 0.9752(8) 1.0330(5) 0.0176(9) Uani 0.84(2) 1 d D U P A 2
N21' N 0.8735(6) 0.9916(7) 1.0188(5) 0.0179(9) Uani 0.84(2) 1 d D U P A 2
C21' C 0.9012(9) 1.0134(10) 0.9148(6) 0.0196(10) Uani 0.84(2) 1 d D U P A 2
O22' O 0.8166(6) 1.0196(8) 0.8379(5) 0.0212(9) Uani 0.84(2) 1 d D U P A 2
C22 C 0.9575(5) 0.9791(6) 1.1133(4) 0.0259(8) Uani 1 1 d D U . . .
C23 C 0.8642(6) 0.8153(7) 1.1026(6) 0.0452(13) Uani 1 1 d . U . . .
H23A H 0.920311 0.805417 1.168220 0.068 Uiso 1 1 calc R U . . .
H23B H 0.839614 0.730343 1.012035 0.068 Uiso 1 1 calc R U . . .
H23C H 0.772871 0.805255 1.120527 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0032(6) 1.1118(8) 1.2547(5) 0.0468(14) Uani 1 1 d . U . . .
H24A H 1.066289 1.104322 1.316919 0.070 Uiso 1 1 calc R U . . .
H24B H 0.914824 1.101158 1.279463 0.070 Uiso 1 1 calc R U . . .
H24C H 1.057894 1.215918 1.259061 0.070 Uiso 1 1 calc R U . . .
O31 O 0.4356(3) 0.8497(3) 0.9839(3) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.4056(5) 0.7747(5) 1.0498(4) 0.0205(10) Uani 1 1 d . . . . .
O32 O 0.3686(4) 0.8255(4) 1.1511(3) 0.0300(8) Uani 1 1 d . . . . .
C32 C 0.4195(6) 0.6302(6) 1.0092(5) 0.0337(12) Uani 1 1 d . . . . .
H32A H 0.462647 0.631557 1.089407 0.050 Uiso 1 1 calc R U . . .
H32B H 0.483548 0.630583 0.953520 0.050 Uiso 1 1 calc R U . . .
H32C H 0.321478 0.533400 0.957884 0.050 Uiso 1 1 calc R U . . .
O1G O 0.1336(4) 0.7218(5) 0.5206(3) 0.0394(9) Uani 1 1 d . U . . .
C1G C 0.2628(6) 0.8740(6) 0.4220(5) 0.0354(12) Uani 1 1 d . U . . .
H1GA H 0.316234 0.841643 0.362874 0.053 Uiso 1 1 calc R U . . .
H1GB H 0.331463 0.949424 0.514062 0.053 Uiso 1 1 calc R U . . .
H1GC H 0.219753 0.925725 0.392057 0.053 Uiso 1 1 calc R U . . .
C2G C 0.1417(5) 0.7287(6) 0.4175(4) 0.0241(10) Uani 1 1 d . U . . .
N1G N 0.0422(4) 0.6076(5) 0.2983(4) 0.0306(9) Uani 1 1 d . U . . .
C3G C 0.0484(6) 0.5986(7) 0.1714(5) 0.0411(13) Uani 1 1 d . U . . .
H3G1 H 0.120782 0.704292 0.186168 0.062 Uiso 1 1 calc R U . . .
H3G2 H -0.049205 0.564137 0.116566 0.062 Uiso 1 1 calc R U . . .
H3G3 H 0.077936 0.521207 0.124809 0.062 Uiso 1 1 calc R U . . .
C4G C -0.0761(6) 0.4637(7) 0.2907(6) 0.0473(15) Uani 1 1 d . U . . .
H4GA H -0.086273 0.368172 0.216894 0.071 Uiso 1 1 calc R U . . .
H4GB H -0.169340 0.462553 0.274974 0.071 Uiso 1 1 calc R U . . .
H4GC H -0.051745 0.463994 0.375291 0.071 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
O21 Tb01 O11 83.6(9) . . ?
O21 Tb01 O22 65.6(9) . . ?
O11 Tb01 O22 93.2(8) . . ?
O12' Tb01 O21' 79.2(6) . . ?
O12' Tb01 O1M 112.0(8) . . ?
O21 Tb01 O1M 146.3(6) . . ?
O11 Tb01 O1M 102.0(2) . . ?
O22 Tb01 O1M 145.4(7) . . ?
O21' Tb01 O1M 144.88(14) . . ?
O21 Tb01 O12 71.9(6) . . ?
O11 Tb01 O12 67.87(18) . . ?
O22 Tb01 O12 135.1(7) . . ?
O1M Tb01 O12 79.50(17) . . ?
O12' Tb01 O22' 81.8(9) . . ?
O21' Tb01 O22' 67.21(17) . . ?
O1M Tb01 O22' 145.00(14) . . ?
O12' Tb01 O31 89.8(7) . . ?
O21 Tb01 O31 139.2(6) . . ?
O11 Tb01 O31 82.08(16) . . ?
O22 Tb01 O31 77.2(7) . . ?
O21' Tb01 O31 72.53(15) . . ?
O1M Tb01 O31 74.31(11) . . ?
O12 Tb01 O31 134.62(17) . . ?
O22' Tb01 O31 139.72(13) . . ?
O12' Tb01 O11' 67.9(9) . . ?
O21' Tb01 O11' 139.2(6) . . ?
O1M Tb01 O11' 72.8(7) . . ?
O22' Tb01 O11' 84.4(7) . . ?
O31 Tb01 O11' 128.5(8) . . ?
O12' Tb01 O32 152.0(7) . 2_677 ?
O21 Tb01 O32 85.4(8) . 2_677 ?
O11 Tb01 O32 157.92(15) . 2_677 ?
O22 Tb01 O32 99.7(9) . 2_677 ?
O21' Tb01 O32 108.89(18) . 2_677 ?
O1M Tb01 O32 77.26(12) . 2_677 ?
O12 Tb01 O32 90.51(16) . 2_677 ?
O22' Tb01 O32 77.24(17) . 2_677 ?
O31 Tb01 O32 118.18(10) . 2_677 ?
O11' Tb01 O32 91.5(7) . 2_677 ?
O21 Tb01 O31 116.0(8) . 2_677 ?
O11 Tb01 O31 149.44(16) . 2_677 ?
O22 Tb01 O31 76.1(7) . 2_677 ?
O1M Tb01 O31 75.06(10) . 2_677 ?
O12 Tb01 O31 138.45(16) . 2_677 ?
O31 Tb01 O31 67.73(11) . 2_677 ?
O32 Tb01 O31 52.27(10) 2_677 2_677 ?
Tb01 O1M H1M 130(3) . . ?
Tb01 O1M H2M 122(3) . . ?
H1M O1M H2M 108(2) . . ?
N11 O11 Tb01 118.1(4) . . ?
C11 N11 O11 114.3(5) . . ?
C11 N11 C12 130.7(6) . . ?
O11 N11 C12 115.0(5) . . ?
O12 C11 N11 123.0(8) . . ?
O12 C11 C12 120.2(6) . 2_666 ?
N11 C11 C12 116.7(6) . 2_666 ?
C11 O12 Tb01 116.3(6) . . ?
N11' O11' Tb01 116(2) . . ?
C11' N11' O11' 110(3) . . ?
O12' C11' N11' 125(3) . . ?
O12' C11' C12 119(2) . . ?
N11' C11' C12 109.8(16) . . ?
C11' O12' Tb01 120(2) . . ?
N11 C12 N11' 107.9(9) . 2_666 ?
N11 C12 C14 110.9(4) . . ?
N11' C12 C14 103.8(11) 2_666 . ?
N11 C12 C13 107.6(4) . . ?
N11' C12 C13 116.1(11) 2_666 . ?
C14 C12 C13 110.4(4) . . ?
N11 C12 C11 112.5(4) . 2_666 ?
C14 C12 C11 108.7(4) . 2_666 ?
C13 C12 C11 106.5(4) . 2_666 ?
N11' C12 C11' 108.9(11) 2_666 . ?
C14 C12 C11' 100.7(11) . . ?
C13 C12 C11' 115.2(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N21 O21 Tb01 121(2) . . ?
C21 N21 O21 108(3) . . ?
C21 N21 C22 130(2) . 2_777 ?
O21 N21 C22 118(2) . 2_777 ?
O22 C21 N21 123(3) . . ?
O22 C21 C22 123(3) . . ?
N21 C21 C22 109.2(16) . . ?
C21 O22 Tb01 119(2) . . ?
N21' O21' Tb01 115.2(4) . . ?
C21' N21' O21' 114.4(5) . . ?
C21' N21' C22 130.2(6) . . ?
O21' N21' C22 115.4(5) . . ?
O22' C21' N21' 123.7(8) . . ?
C21' O22' Tb01 115.1(5) . . ?
N21' C22 C24 111.3(5) . . ?
N21 C22 C24 102.8(12) 2_777 . ?
N21' C22 C23 108.5(4) . . ?
N21 C22 C23 116.4(13) 2_777 . ?
C24 C22 C23 110.2(5) . . ?
N21 C22 C21' 9.9(14) 2_777 2_777 ?
C24 C22 C21' 107.8(4) . 2_777 ?
C23 C22 C21' 106.5(5) . 2_777 ?
N21 C22 C21 109.2(13) 2_777 . ?
C24 C22 C21 103.2(13) . . ?
C23 C22 C21 113.8(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 O31 Tb01 147.7(3) . . ?
C31 O31 Tb01 93.0(2) . 2_677 ?
Tb01 O31 Tb01 112.27(11) . 2_677 ?
O32 C31 O31 119.9(4) . . ?
O32 C31 C32 120.1(4) . . ?
O31 C31 C32 119.9(4) . . ?
O32 C31 Tb01 59.9(2) . 2_677 ?
O31 C31 Tb01 60.6(2) . 2_677 ?
C32 C31 Tb01 170.5(3) . 2_677 ?
C31 O32 Tb01 94.1(3) . 2_677 ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2G C1G H1GA 109.5 . . ?
C2G C1G H1GB 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
C2G C1G H1GC 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
O1G C2G N1G 120.9(4) . . ?
O1G C2G C1G 121.0(4) . . ?
N1G C2G C1G 118.1(4) . . ?
C2G N1G C3G 125.1(4) . . ?
C2G N1G C4G 119.3(4) . . ?
C3G N1G C4G 115.3(4) . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
N1G C4G H4GA 109.5 . . ?
N1G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
N1G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 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
Tb01 O12' 2.21(2) . ?
Tb01 O21 2.28(3) . ?
Tb01 O11 2.286(5) . ?
Tb01 O22 2.30(3) . ?
Tb01 O21' 2.348(5) . ?
Tb01 O1M 2.352(3) . ?
Tb01 O12 2.369(7) . ?
Tb01 O22' 2.375(5) . ?
Tb01 O31 2.385(3) . ?
Tb01 O11' 2.41(3) . ?
Tb01 O32 2.481(3) 2_677 ?
Tb01 O31 2.494(3) 2_677 ?
O1M H1M 0.847(10) . ?
O1M H2M 0.849(10) . ?
O11 N11 1.383(6) . ?
N11 C11 1.351(5) . ?
N11 C12 1.417(6) . ?
C11 O12 1.233(7) . ?
C11 C12 1.539(9) 2_666 ?
O11' N11' 1.382(10) . ?
N11' C11' 1.370(8) . ?
N11' C12 1.46(3) 2_666 ?
C11' O12' 1.241(10) . ?
C11' C12 1.57(3) . ?
C12 C14 1.525(7) . ?
C12 C13 1.538(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O21 N21 1.380(10) . ?
N21 C21 1.371(9) . ?
N21 C22 1.43(3) 2_777 ?
C21 O22 1.237(10) . ?
C21 C22 1.58(3) . ?
O21' N21' 1.386(6) . ?
N21' C21' 1.346(5) . ?
N21' C22 1.420(6) . ?
C21' O22' 1.236(6) . ?
C21' C22 1.539(9) 2_777 ?
C22 C24 1.514(7) . ?
C22 C23 1.532(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O31 C31 1.275(5) . ?
C31 O32 1.257(5) . ?
C31 C32 1.491(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1G C2G 1.228(6) . ?
C1G C2G 1.503(7) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C2G N1G 1.336(6) . ?
N1G C3G 1.438(6) . ?
N1G C4G 1.465(7) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
