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#$Date: 2024-09-06 03:17:00 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248956.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_7248956
loop_
_publ_author_name
'Prętka, Dominika'
'Marcinkowski, Dawid'
'Siwiak, Agnieszka'
'Kubicki, Maciej'
'Consiglio, Giuseppe'
'Patroniak, Violetta'
'Gorczyński, Adam'
_publ_section_title
;
 Crystal engineering of monometallic lanthanide(iii) supramolecular
 systems within the N3-tridentate hydrazone Schiff-base ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4167
_journal_page_last               4180
_journal_paper_doi               10.1039/D4CE00450G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C11 H15 N8 O10 Tb, C H4 O'
_chemical_formula_sum            'C12 H19 N8 O11 Tb'
_chemical_formula_weight         610.27
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-10 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.043(4)
_cell_angle_beta                 96.749(4)
_cell_angle_gamma                100.129(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2400(4)
_cell_length_b                   10.5276(6)
_cell_length_c                   12.3755(6)
_cell_measurement_reflns_used    3956
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.5001
_cell_measurement_theta_min      3.6430
_cell_volume                     1035.23(10)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7534
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         75.728
_diffrn_reflns_theta_min         3.646
_exptl_absorpt_coefficient_mu    17.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0451
_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)+(0.0958P)²+0.9318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4034
_reflns_number_total             4161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           18
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_original_cell_volume        1035.23(9)
_cod_database_code               7248956
_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.
;
_shelxl_version_number           2013-4
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 0.70409(3) 0.23082(2) 0.71121(2) 0.02537(13) Uani 1 1 d . . . . .
N1A N 0.9553(5) 0.3018(4) 0.6177(4) 0.0312(9) Uani 1 1 d . . . . .
C2A C 1.0349(6) 0.4263(5) 0.6349(4) 0.0296(9) Uani 1 1 d . . . . .
C3A C 1.1779(7) 0.4652(6) 0.5864(5) 0.0379(12) Uani 1 1 d . . . . .
H3A H 1.2312 0.5525 0.5978 0.045 Uiso 1 1 calc R U . . .
C4A C 1.2366(7) 0.3721(7) 0.5223(5) 0.0450(14) Uani 1 1 d . . . . .
H4A H 1.3290 0.3965 0.4879 0.054 Uiso 1 1 calc R U . . .
C5A C 1.1598(8) 0.2419(7) 0.5080(6) 0.0465(14) Uani 1 1 d . . . . .
H5A H 1.2012 0.1770 0.4671 0.056 Uiso 1 1 calc R U . . .
C6A C 1.0194(7) 0.2127(6) 0.5568(5) 0.0391(12) Uani 1 1 d . . . . .
H6A H 0.9655 0.1256 0.5470 0.047 Uiso 1 1 calc R U . . .
N7A N 0.9713(5) 0.5175(4) 0.7003(4) 0.0328(9) Uani 1 1 d . . . . .
C7A C 1.0517(8) 0.6556(5) 0.7289(5) 0.0425(13) Uani 1 1 d . . . . .
H7A3 H 1.0039 0.7041 0.6777 0.064 Uiso 1 1 calc R U . . .
H7A2 H 1.1689 0.6643 0.7257 0.064 Uiso 1 1 calc R U . . .
H7A1 H 1.0351 0.6889 0.8022 0.064 Uiso 1 1 calc R U . . .
N8A N 0.8211(5) 0.4737(4) 0.7317(4) 0.0297(8) Uani 1 1 d . . . . .
C9A C 0.7399(7) 0.5557(5) 0.7769(4) 0.0324(10) Uani 1 1 d . . . . .
H9A H 0.7812 0.6454 0.7908 0.039 Uiso 1 1 calc R U . . .
C10A C 0.5800(6) 0.4986(5) 0.8046(4) 0.0311(10) Uani 1 1 d . . . . .
N11A N 0.4789(6) 0.5652(5) 0.8594(4) 0.0355(9) Uani 1 1 d . . . . .
C11A C 0.5102(10) 0.7056(6) 0.8984(6) 0.0511(16) Uani 1 1 d . . . . .
H11C H 0.6245 0.7349 0.9314 0.077 Uiso 1 1 calc R U . . .
H11B H 0.4389 0.7243 0.9520 0.077 Uiso 1 1 calc R U . . .
H11A H 0.4879 0.7502 0.8373 0.077 Uiso 1 1 calc R U . . .
C12A C 0.3438(7) 0.4750(6) 0.8695(5) 0.0400(12) Uani 1 1 d . . . . .
H12A H 0.2526 0.4913 0.9030 0.048 Uiso 1 1 calc R U . . .
C13A C 0.3670(7) 0.3569(6) 0.8214(5) 0.0385(12) Uani 1 1 d . . . . .
H13A H 0.2936 0.2778 0.8169 0.046 Uiso 1 1 calc R U . . .
N14A N 0.5139(6) 0.3723(4) 0.7810(4) 0.0345(9) Uani 1 1 d . . . . .
N1B N 0.5962(6) 0.2229(5) 0.4733(4) 0.0400(11) Uani 1 1 d . . . . .
O11B O 0.5538(8) 0.2232(6) 0.3761(4) 0.0694(16) Uani 1 1 d . . . . .
O12B O 0.6387(6) 0.1233(4) 0.5080(4) 0.0419(9) Uani 1 1 d . . . . .
O13B O 0.6008(5) 0.3198(4) 0.5463(4) 0.0411(9) Uani 1 1 d . . . . .
N1C N 0.7670(8) -0.0181(5) 0.7714(5) 0.0487(13) Uani 1 1 d . . . . .
O11C O 0.8121(10) -0.1147(6) 0.7957(7) 0.088(2) Uani 1 1 d . . . . .
O12C O 0.6880(7) 0.0474(5) 0.8292(4) 0.0510(11) Uani 1 1 d . . . . .
O13C O 0.7987(7) 0.0233(4) 0.6825(5) 0.0570(12) Uani 1 1 d . . . . .
N1D N 0.9261(7) 0.3025(6) 0.9248(4) 0.0483(13) Uani 1 1 d . . . . .
O11D O 1.0201(9) 0.3283(10) 1.0097(5) 0.101(3) Uani 1 1 d . . . . .
O12D O 0.9708(5) 0.2553(5) 0.8368(4) 0.0506(11) Uani 1 1 d . . . . .
O13D O 0.7773(7) 0.3173(5) 0.9175(4) 0.0499(11) Uani 1 1 d . . . . .
O1E O 0.4319(5) 0.0943(4) 0.6679(4) 0.0441(9) Uani 1 1 d D . . . .
H1E H 0.371(12) 0.067(9) 0.720(8) 0.06(3) Uiso 1 1 d . . . . .
H2E H 0.414(13) 0.036(8) 0.605(5) 0.08(3) Uiso 1 1 d D . . . .
C1F C 0.2290(19) -0.0058(12) 0.9012(11) 0.105(4) Uani 1 1 d . . . . .
H1F3 H 0.3412 -0.0183 0.9185 0.158 Uiso 1 1 calc R U . . .
H1F2 H 0.1526 -0.0805 0.9138 0.158 Uiso 1 1 calc R U . . .
H1F1 H 0.2138 0.0711 0.9474 0.158 Uiso 1 1 calc R U . . .
O1F O 0.1994(10) 0.0088(13) 0.7920(8) 0.115(3) Uani 1 1 d . . . . .
H1F H 0.1107 0.0332 0.7802 0.173 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 0.0181 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'
N N 0.0311 0.0180 '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'
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
O1E Tb1 O13C 83.76(17) . . ?
O1E Tb1 O13B 81.50(15) . . ?
O13C Tb1 O13B 118.20(16) . . ?
O1E Tb1 O12D 140.34(17) . . ?
O13C Tb1 O12D 72.33(19) . . ?
O13B Tb1 O12D 137.67(15) . . ?
O1E Tb1 N14A 75.27(15) . . ?
O13C Tb1 N14A 152.63(16) . . ?
O13B Tb1 N14A 76.26(15) . . ?
O12D Tb1 N14A 113.93(16) . . ?
O1E Tb1 N8A 135.68(15) . . ?
O13C Tb1 N8A 139.21(16) . . ?
O13B Tb1 N8A 69.22(13) . . ?
O12D Tb1 N8A 77.81(16) . . ?
N14A Tb1 N8A 66.12(15) . . ?
O1E Tb1 N1A 139.51(15) . . ?
O13C Tb1 N1A 81.06(15) . . ?
O13B Tb1 N1A 73.28(14) . . ?
O12D Tb1 N1A 68.06(14) . . ?
N14A Tb1 N1A 126.28(15) . . ?
N8A Tb1 N1A 62.09(14) . . ?
O1E Tb1 O13D 111.34(16) . . ?
O13C Tb1 O13D 105.88(18) . . ?
O13B Tb1 O13D 135.35(15) . . ?
O12D Tb1 O13D 49.91(16) . . ?
N14A Tb1 O13D 67.05(16) . . ?
N8A Tb1 O13D 73.12(15) . . ?
N1A Tb1 O13D 108.87(16) . . ?
O1E Tb1 O12B 67.88(15) . . ?
O13C Tb1 O12B 68.64(17) . . ?
O13B Tb1 O12B 50.19(14) . . ?
O12D Tb1 O12B 126.99(16) . . ?
N14A Tb1 O12B 117.35(16) . . ?
N8A Tb1 O12B 111.45(14) . . ?
N1A Tb1 O12B 71.64(14) . . ?
O13D Tb1 O12B 174.45(14) . . ?
O1E Tb1 O12C 70.90(17) . . ?
O13C Tb1 O12C 50.20(17) . . ?
O13B Tb1 O12C 150.61(15) . . ?
O12D Tb1 O12C 69.47(16) . . ?
N14A Tb1 O12C 105.30(16) . . ?
N8A Tb1 O12C 139.00(15) . . ?
N1A Tb1 O12C 122.67(15) . . ?
O13D Tb1 O12C 67.07(17) . . ?
O12B Tb1 O12C 107.84(15) . . ?
O1E Tb1 N1C 77.84(16) . . ?
O13C Tb1 N1C 25.40(17) . . ?
O13B Tb1 N1C 139.41(16) . . ?
O12D Tb1 N1C 66.91(17) . . ?
N14A Tb1 N1C 129.82(16) . . ?
N8A Tb1 N1C 144.69(15) . . ?
N1A Tb1 N1C 101.41(15) . . ?
O13D Tb1 N1C 84.96(17) . . ?
O12B Tb1 N1C 89.52(16) . . ?
O12C Tb1 N1C 24.93(16) . . ?
O1E Tb1 N1D 128.87(16) . . ?
O13C Tb1 N1D 89.07(19) . . ?
O13B Tb1 N1D 143.01(15) . . ?
O12D Tb1 N1D 24.84(16) . . ?
N14A Tb1 N1D 90.56(16) . . ?
N8A Tb1 N1D 73.83(15) . . ?
N1A Tb1 N1D 88.25(15) . . ?
O13D Tb1 N1D 25.07(16) . . ?
O12B Tb1 N1D 151.64(16) . . ?
O12C Tb1 N1D 66.04(16) . . ?
N1C Tb1 N1D 74.73(18) . . ?
C2A N1A C6A 118.2(5) . . ?
C2A N1A Tb1 121.2(3) . . ?
C6A N1A Tb1 120.4(4) . . ?
N1A C2A N7A 118.2(4) . . ?
N1A C2A C3A 121.4(5) . . ?
N7A C2A C3A 120.4(5) . . ?
C4A C3A C2A 118.6(5) . . ?
C4A C3A H3A 120.7 . . ?
C2A C3A H3A 120.7 . . ?
C3A C4A C5A 120.6(5) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C6A C5A C4A 117.0(6) . . ?
C6A C5A H5A 121.5 . . ?
C4A C5A H5A 121.5 . . ?
N1A C6A C5A 124.1(6) . . ?
N1A C6A H6A 117.9 . . ?
C5A C6A H6A 117.9 . . ?
N8A N7A C2A 116.1(4) . . ?
N8A N7A C7A 120.7(5) . . ?
C2A N7A C7A 123.1(5) . . ?
N7A C7A H7A3 109.5 . . ?
N7A C7A H7A2 109.5 . . ?
H7A3 C7A H7A2 109.5 . . ?
N7A C7A H7A1 109.5 . . ?
H7A3 C7A H7A1 109.5 . . ?
H7A2 C7A H7A1 109.5 . . ?
C9A N8A N7A 120.1(4) . . ?
C9A N8A Tb1 119.0(4) . . ?
N7A N8A Tb1 120.8(3) . . ?
N8A C9A C10A 115.4(5) . . ?
N8A C9A H9A 122.3 . . ?
C10A C9A H9A 122.3 . . ?
N14A C10A N11A 110.6(5) . . ?
N14A C10A C9A 123.8(5) . . ?
N11A C10A C9A 125.5(5) . . ?
C10A N11A C12A 106.4(5) . . ?
C10A N11A C11A 126.3(5) . . ?
C12A N11A C11A 127.3(5) . . ?
N11A C11A H11C 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11C C11A H11B 109.5 . . ?
N11A C11A H11A 109.5 . . ?
H11C C11A H11A 109.5 . . ?
H11B C11A H11A 109.5 . . ?
C13A C12A N11A 107.1(5) . . ?
C13A C12A H12A 126.4 . . ?
N11A C12A H12A 126.4 . . ?
N14A C13A C12A 109.3(5) . . ?
N14A C13A H13A 125.3 . . ?
C12A C13A H13A 125.3 . . ?
C10A N14A C13A 106.4(5) . . ?
C10A N14A Tb1 114.8(3) . . ?
C13A N14A Tb1 137.6(4) . . ?
O11B N1B O13B 122.5(6) . . ?
O11B N1B O12B 121.9(6) . . ?
O13B N1B O12B 115.6(5) . . ?
O11B N1B Tb1 178.2(4) . . ?
O13B N1B Tb1 56.0(3) . . ?
O12B N1B Tb1 59.6(3) . . ?
N1B O12B Tb1 94.9(3) . . ?
N1B O13B Tb1 99.3(3) . . ?
O11C N1C O12C 123.5(7) . . ?
O11C N1C O13C 121.1(7) . . ?
O12C N1C O13C 115.5(5) . . ?
O11C N1C Tb1 172.4(6) . . ?
O12C N1C Tb1 60.9(3) . . ?
O13C N1C Tb1 55.0(3) . . ?
N1C O12C Tb1 94.2(3) . . ?
N1C O13C Tb1 99.6(4) . . ?
O11D N1D O12D 121.1(7) . . ?
O11D N1D O13D 123.2(7) . . ?
O12D N1D O13D 115.7(5) . . ?
O11D N1D Tb1 177.4(7) . . ?
O12D N1D Tb1 56.4(3) . . ?
O13D N1D Tb1 59.2(3) . . ?
N1D O12D Tb1 98.7(3) . . ?
N1D O13D Tb1 95.7(3) . . ?
Tb1 O1E H1E 123(6) . . ?
Tb1 O1E H2E 116(7) . . ?
H1E O1E H2E 113(9) . . ?
O1F C1F H1F3 109.5 . . ?
O1F C1F H1F2 109.5 . . ?
H1F3 C1F H1F2 109.5 . . ?
O1F C1F H1F1 109.5 . . ?
H1F3 C1F H1F1 109.5 . . ?
H1F2 C1F H1F1 109.5 . . ?
C1F O1F H1F 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 O1E 2.398(4) . ?
Tb1 O13C 2.440(4) . ?
Tb1 O13B 2.484(4) . ?
Tb1 O12D 2.490(4) . ?
Tb1 N14A 2.490(5) . ?
Tb1 N8A 2.535(4) . ?
Tb1 N1A 2.538(4) . ?
Tb1 O13D 2.551(5) . ?
Tb1 O12B 2.563(4) . ?
Tb1 O12C 2.573(5) . ?
Tb1 N1C 2.937(5) . ?
Tb1 N1D 2.954(5) . ?
N1A C2A 1.335(7) . ?
N1A C6A 1.341(7) . ?
C2A N7A 1.382(7) . ?
C2A C3A 1.408(8) . ?
C3A C4A 1.365(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.383(10) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.374(9) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
N7A N8A 1.363(6) . ?
N7A C7A 1.463(7) . ?
C7A H7A3 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A1 0.9600 . ?
N8A C9A 1.290(7) . ?
C9A C10A 1.449(8) . ?
C9A H9A 0.9300 . ?
C10A N14A 1.323(7) . ?
C10A N11A 1.360(7) . ?
N11A C12A 1.361(8) . ?
N11A C11A 1.457(8) . ?
C11A H11C 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11A 0.9600 . ?
C12A C13A 1.356(8) . ?
C12A H12A 0.9300 . ?
C13A N14A 1.355(7) . ?
C13A H13A 0.9300 . ?
N1B O11B 1.214(7) . ?
N1B O13B 1.257(7) . ?
N1B O12B 1.274(7) . ?
N1C O11C 1.206(8) . ?
N1C O12C 1.241(8) . ?
N1C O13C 1.278(8) . ?
N1D O11D 1.197(8) . ?
N1D O12D 1.255(8) . ?
N1D O13D 1.258(8) . ?
O1E H1E 0.91(10) . ?
O1E H2E 0.899(10) . ?
C1F O1F 1.380(15) . ?
C1F H1F3 0.9600 . ?
C1F H1F2 0.9600 . ?
C1F H1F1 0.9600 . ?
O1F H1F 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3A H3A O11B 0.93 2.64 3.555(8) 166.4 2_766
C5A H5A O13C 0.93 2.60 3.486(8) 158.4 2_756
C6A H6A O13C 0.93 2.53 3.156(8) 125.1 .
C7A H7A1 O11D 0.96 2.45 3.342(10) 154.9 2_767
C9A H9A O11C 0.93 2.48 3.385(8) 163.2 1_565
C11A H11B O13D 0.96 2.56 3.476(9) 159.0 2_667
O1E H2E O12B 0.899(10) 1.98(3) 2.857(6) 166(9) 2_656
O1E H1E O1F 0.91(10) 1.82(10) 2.704(9) 163(9) .
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
C6A N1A C2A N7A -178.2(5) . . . . ?
Tb1 N1A C2A N7A -3.6(6) . . . . ?
C6A N1A C2A C3A 3.0(7) . . . . ?
Tb1 N1A C2A C3A 177.6(4) . . . . ?
N1A C2A C3A C4A -1.2(8) . . . . ?
N7A C2A C3A C4A -179.9(5) . . . . ?
C2A C3A C4A C5A -1.8(9) . . . . ?
C3A C4A C5A C6A 2.8(10) . . . . ?
C2A N1A C6A C5A -2.0(9) . . . . ?
Tb1 N1A C6A C5A -176.6(5) . . . . ?
C4A C5A C6A N1A -0.9(10) . . . . ?
N1A C2A N7A N8A -7.1(7) . . . . ?
C3A C2A N7A N8A 171.7(5) . . . . ?
N1A C2A N7A C7A 177.2(5) . . . . ?
C3A C2A N7A C7A -4.0(8) . . . . ?
C2A N7A N8A C9A -168.6(5) . . . . ?
C7A N7A N8A C9A 7.3(8) . . . . ?
C2A N7A N8A Tb1 14.6(6) . . . . ?
C7A N7A N8A Tb1 -169.6(4) . . . . ?
N7A N8A C9A C10A 178.6(4) . . . . ?
Tb1 N8A C9A C10A -4.4(6) . . . . ?
N8A C9A C10A N14A -3.5(8) . . . . ?
N8A C9A C10A N11A 175.2(5) . . . . ?
N14A C10A N11A C12A -0.2(6) . . . . ?
C9A C10A N11A C12A -179.1(5) . . . . ?
N14A C10A N11A C11A -179.8(6) . . . . ?
C9A C10A N11A C11A 1.3(9) . . . . ?
C10A N11A C12A C13A 0.4(6) . . . . ?
C11A N11A C12A C13A 179.9(6) . . . . ?
N11A C12A C13A N14A -0.4(7) . . . . ?
N11A C10A N14A C13A 0.0(6) . . . . ?
C9A C10A N14A C13A 178.9(5) . . . . ?
N11A C10A N14A Tb1 -169.5(3) . . . . ?
C9A C10A N14A Tb1 9.4(7) . . . . ?
C12A C13A N14A C10A 0.2(7) . . . . ?
C12A C13A N14A Tb1 166.1(4) . . . . ?
O11B N1B O12B Tb1 178.8(5) . . . . ?
O13B N1B O12B Tb1 -1.3(5) . . . . ?
O11B N1B O13B Tb1 -178.8(5) . . . . ?
O12B N1B O13B Tb1 1.4(5) . . . . ?
O11C N1C O12C Tb1 172.7(7) . . . . ?
O13C N1C O12C Tb1 -7.3(6) . . . . ?
O11C N1C O13C Tb1 -172.2(7) . . . . ?
O12C N1C O13C Tb1 7.8(6) . . . . ?
O11D N1D O12D Tb1 179.0(7) . . . . ?
O13D N1D O12D Tb1 0.5(6) . . . . ?
O11D N1D O13D Tb1 -178.9(8) . . . . ?
O12D N1D O13D Tb1 -0.5(6) . . . . ?
