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#$Date: 2024-03-04 22:13:38 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715061.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_7715061
loop_
_publ_author_name
'Wei, Wenwen'
'Wang, Ai'
'Lu, Liping'
'Yuan, Caixia'
'Feng, Sisi'
'Englert, Ulli'
'Ma, Shengqian'
_publ_section_title
;
 Luminescent lanthanide complexes based on
 4,5-di(3,5-dicarboxylphenoxy)phthalic acid as enhanced fluorescence
 probes for highly selective detection of lead(II) ions in water.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3825
_journal_page_last               3835
_journal_paper_doi               10.1039/d3dt04118b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H13 O15 Tb, H2 O'
_chemical_formula_sum            'C24 H14 O15.5 Tb'
_chemical_formula_weight         709.27
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.839(15)
_cell_angle_beta                 90.238(15)
_cell_angle_gamma                107.084(15)
_cell_formula_units_Z            2
_cell_length_a                   7.496(3)
_cell_length_b                   10.785(5)
_cell_length_c                   15.434(7)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.67
_cell_volume                     1164.6(9)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX2
_computing_data_reduction        APEX3
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.959
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12498
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         2.665
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0374
_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)+(0.0250P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4786
_reflns_number_total             5621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04118b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7715060--7715063.cif.'
_cod_original_formula_sum        'C24 H14 O15.50 Tb'
_cod_database_code               7715061
_shelx_shelxl_version_number     2019/3
_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   0.706
_shelx_estimated_absorpt_t_max   0.745
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 0.53040(3) 0.29356(2) 0.03809(2) 0.01769(7) Uani 1 1 d . . . . .
O1 O 0.8103(6) 1.2442(4) 0.0764(2) 0.0364(9) Uani 1 1 d . . . . .
O2 O 0.6215(5) 1.2643(4) 0.1817(2) 0.0331(9) Uani 1 1 d . . . . .
O3 O 1.3276(5) 1.3821(4) 0.1311(2) 0.0303(8) Uani 1 1 d . . . . .
O4 O 1.1020(5) 1.4731(3) 0.1667(3) 0.0330(9) Uani 1 1 d . . . . .
H4 H 1.162591 1.526892 0.139106 0.049 Uiso 1 1 d R U . . .
O5 O 1.3101(8) 0.7505(4) 0.5216(2) 0.0550(14) Uani 1 1 d . . . . .
H5 H 1.280130 0.690388 0.548699 0.082 Uiso 1 1 d R U . . .
O6 O 1.2999(8) 0.5857(4) 0.4068(3) 0.0605(15) Uani 1 1 d . . . . .
O7 O 1.3117(6) 0.6681(3) 0.0976(2) 0.0294(8) Uani 1 1 d . . . . .
O8 O 1.4329(6) 0.8762(3) 0.0892(2) 0.0284(8) Uani 1 1 d . . . . .
O9 O 0.7064(5) 0.7167(3) 0.0646(2) 0.0271(8) Uani 1 1 d . . . . .
O10 O 0.6875(5) 0.5121(3) 0.0805(2) 0.0285(8) Uani 1 1 d . . . . .
O11 O 0.7632(9) 0.5989(4) 0.4999(3) 0.0656(16) Uani 1 1 d . U . . .
H11 H 0.755224 0.543723 0.531775 0.098 Uiso 1 1 d R U . . .
O12 O 0.7023(9) 0.4303(4) 0.3846(3) 0.0649(15) Uani 1 1 d . U . . .
O13 O 0.8875(5) 1.0046(3) 0.3766(2) 0.0266(8) Uani 1 1 d . . . . .
O14 O 1.2660(5) 1.1252(3) 0.3832(2) 0.0266(8) Uani 1 1 d . . . . .
O15 O 0.3227(6) 0.0898(4) 0.0594(3) 0.0372(9) Uani 1 1 d . . . . .
H15A H 0.287331 0.091064 0.004075 0.056 Uiso 1 1 d R U . . .
H15B H 0.378711 0.025824 0.049765 0.056 Uiso 1 1 d R U . . .
C1 C 0.9057(7) 1.2249(4) 0.2200(3) 0.0190(9) Uani 1 1 d . . . . .
C2 C 1.0995(7) 1.2837(4) 0.2226(3) 0.0181(9) Uani 1 1 d . . . . .
C3 C 1.2190(7) 1.2520(5) 0.2777(3) 0.0212(9) Uani 1 1 d . . . . .
H3 H 1.347244 1.293216 0.280590 0.025 Uiso 1 1 calc R U . . .
C4 C 1.1460(7) 1.1583(4) 0.3285(3) 0.0207(9) Uani 1 1 d . . . . .
C5 C 0.9560(7) 1.0987(4) 0.3251(3) 0.0201(9) Uani 1 1 d . . . . .
C6 C 0.8340(7) 1.1340(5) 0.2732(3) 0.0225(10) Uani 1 1 d . . . . .
H6 H 0.705412 1.096997 0.274073 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7708(7) 1.2463(5) 0.1560(3) 0.0215(10) Uani 1 1 d . . . . .
C8 C 1.1860(7) 1.3832(4) 0.1686(3) 0.0203(9) Uani 1 1 d . . . . .
C9 C 1.2926(7) 1.0015(5) 0.3501(3) 0.0211(9) Uani 1 1 d . . . . .
C10 C 1.3143(7) 0.9606(5) 0.2611(3) 0.0221(10) Uani 1 1 d . . . . .
H10 H 1.316263 1.016440 0.222203 0.026 Uiso 1 1 calc R U . . .
C11 C 1.3330(7) 0.8346(5) 0.2302(3) 0.0212(10) Uani 1 1 d . . . . .
C12 C 1.3326(8) 0.7515(5) 0.2883(3) 0.0254(11) Uani 1 1 d . . . . .
H12 H 1.343003 0.666949 0.267091 0.030 Uiso 1 1 calc R U . . .
C13 C 1.3164(7) 0.7956(5) 0.3786(3) 0.0242(10) Uani 1 1 d . . . . .
C14 C 1.2960(7) 0.9213(5) 0.4102(3) 0.0257(11) Uani 1 1 d . . . . .
H14 H 1.284912 0.951134 0.470335 0.031 Uiso 1 1 calc R U . . .
C15 C 1.3582(7) 0.7908(5) 0.1343(3) 0.0230(10) Uani 1 1 d . . . . .
C16 C 1.3081(9) 0.7018(5) 0.4379(3) 0.0316(12) Uani 1 1 d . . . . .
C17 C 0.8382(7) 0.8701(4) 0.3359(3) 0.0213(10) Uani 1 1 d . . . . .
C18 C 0.8116(7) 0.8228(5) 0.2443(3) 0.0239(10) Uani 1 1 d . . . . .
H18 H 0.826629 0.881688 0.206627 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7623(7) 0.6862(4) 0.2096(3) 0.0204(9) Uani 1 1 d . . . . .
C20 C 0.7411(8) 0.5982(5) 0.2656(3) 0.0254(10) Uani 1 1 d . U . . .
H20 H 0.709740 0.507271 0.242240 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7673(8) 0.6470(5) 0.3570(3) 0.0279(10) Uani 1 1 d . U . . .
C22 C 0.8159(8) 0.7834(5) 0.3925(3) 0.0267(10) Uani 1 1 d . U . . .
H22 H 0.833169 0.815627 0.453571 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7173(7) 0.6341(5) 0.1106(3) 0.0210(9) Uani 1 1 d . . . . .
C24 C 0.7429(10) 0.5507(5) 0.4160(3) 0.0408(13) Uani 1 1 d . U . . .
O16 O 1.0048(11) 0.9055(8) 0.0179(6) 0.048(2) Uani 0.5 1 d . . P . .
H16A H 1.057489 0.971115 0.059848 0.072 Uiso 0.5 1 d R U P . .
H16B H 0.952049 0.843165 0.043668 0.072 Uiso 0.5 1 d R U P . .
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'
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
O10 Tb1 O9 104.57(13) . 2_665 ?
O10 Tb1 O3 75.95(13) . 1_445 ?
O9 Tb1 O3 78.43(13) 2_665 1_445 ?
O10 Tb1 O15 153.90(13) . . ?
O9 Tb1 O15 84.07(13) 2_665 . ?
O3 Tb1 O15 81.93(13) 1_445 . ?
O10 Tb1 O1 88.83(15) . 1_545 ?
O9 Tb1 O1 151.53(12) 2_665 1_545 ?
O3 Tb1 O1 129.72(12) 1_445 1_545 ?
O15 Tb1 O1 94.87(14) . 1_545 ?
O10 Tb1 O2 88.90(13) . 1_545 ?
O9 Tb1 O2 149.11(13) 2_665 1_545 ?
O3 Tb1 O2 78.14(12) 1_445 1_545 ?
O15 Tb1 O2 72.96(14) . 1_545 ?
O1 Tb1 O2 53.54(11) 1_545 1_545 ?
O10 Tb1 O7 79.63(12) . 2_765 ?
O9 Tb1 O7 74.79(13) 2_665 2_765 ?
O3 Tb1 O7 137.53(12) 1_445 2_765 ?
O15 Tb1 O7 126.45(12) . 2_765 ?
O1 Tb1 O7 83.32(12) 1_545 2_765 ?
O2 Tb1 O7 135.69(13) 1_545 2_765 ?
O10 Tb1 O8 130.54(12) . 2_765 ?
O9 Tb1 O8 77.70(12) 2_665 2_765 ?
O3 Tb1 O8 148.25(14) 1_445 2_765 ?
O15 Tb1 O8 75.07(13) . 2_765 ?
O1 Tb1 O8 74.58(13) 1_545 2_765 ?
O2 Tb1 O8 114.52(12) 1_545 2_765 ?
O7 Tb1 O8 52.76(11) 2_765 2_765 ?
O10 Tb1 H15A 162.2 . . ?
O9 Tb1 H15A 64.5 2_665 . ?
O3 Tb1 H15A 87.7 1_445 . ?
O15 Tb1 H15A 21.8 . . ?
O1 Tb1 H15A 107.3 1_545 . ?
O2 Tb1 H15A 94.7 1_545 . ?
O7 Tb1 H15A 109.0 2_765 . ?
O8 Tb1 H15A 63.1 2_765 . ?
C7 O1 Tb1 92.9(3) . 1_565 ?
C7 O2 Tb1 92.7(3) . 1_565 ?
C8 O3 Tb1 157.6(4) . 1_665 ?
C8 O4 H4 109.3 . . ?
C16 O5 H5 110.0 . . ?
C15 O7 Tb1 93.8(3) . 2_765 ?
C15 O8 Tb1 93.3(3) . 2_765 ?
C23 O9 Tb1 129.9(3) . 2_665 ?
C23 O10 Tb1 159.6(3) . . ?
C24 O11 H11 115.5 . . ?
C17 O13 C5 118.9(3) . . ?
C4 O14 C9 113.9(3) . . ?
Tb1 O15 H15A 77.7 . . ?
Tb1 O15 H15B 110.5 . . ?
H15A O15 H15B 102.1 . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 C7 117.9(4) . . ?
C2 C1 C7 122.6(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C8 117.4(4) . . ?
C1 C2 C8 122.2(4) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 O14 120.1(4) . . ?
C3 C4 O14 119.9(5) . . ?
C4 C5 O13 118.5(4) . . ?
C4 C5 C6 120.7(4) . . ?
O13 C5 C6 120.7(5) . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O2 C7 O1 120.7(4) . . ?
O2 C7 C1 119.9(4) . . ?
O1 C7 C1 119.3(4) . . ?
O2 C7 Tb1 60.7(2) . 1_565 ?
O1 C7 Tb1 60.1(2) . 1_565 ?
C1 C7 Tb1 178.2(3) . 1_565 ?
O3 C8 O4 122.6(4) . . ?
O3 C8 C2 121.8(4) . . ?
O4 C8 C2 115.5(4) . . ?
C10 C9 C14 121.5(4) . . ?
C10 C9 O14 120.9(4) . . ?
C14 C9 O14 117.7(4) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C15 120.1(4) . . ?
C10 C11 C15 119.2(4) . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 C16 118.1(4) . . ?
C14 C13 C16 121.6(4) . . ?
C9 C14 C13 118.9(4) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
O8 C15 O7 119.3(4) . . ?
O8 C15 C11 119.9(4) . . ?
O7 C15 C11 120.7(4) . . ?
O8 C15 Tb1 60.3(2) . 2_765 ?
O7 C15 Tb1 59.7(2) . 2_765 ?
C11 C15 Tb1 169.8(3) . 2_765 ?
O6 C16 O5 123.7(5) . . ?
O6 C16 C13 120.4(4) . . ?
O5 C16 C13 115.8(4) . . ?
C22 C17 C18 120.7(4) . . ?
C22 C17 O13 115.8(4) . . ?
C18 C17 O13 123.5(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 C23 120.0(4) . . ?
C18 C19 C23 119.4(4) . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 C24 118.6(4) . . ?
C22 C21 C24 120.8(4) . . ?
C17 C22 C21 119.4(4) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O10 C23 O9 124.7(4) . . ?
O10 C23 C19 117.9(4) . . ?
O9 C23 C19 117.4(4) . . ?
O12 C24 O11 122.2(5) . . ?
O12 C24 C21 120.9(5) . . ?
O11 C24 C21 116.9(5) . . ?
H16A O16 H16B 104.6 . . ?
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 O10 2.258(3) . ?
Tb1 O9 2.337(3) 2_665 ?
Tb1 O3 2.364(3) 1_445 ?
Tb1 O15 2.377(4) . ?
Tb1 O1 2.411(4) 1_545 ?
Tb1 O2 2.425(3) 1_545 ?
Tb1 O7 2.459(3) 2_765 ?
Tb1 O8 2.472(3) 2_765 ?
Tb1 H15A 2.3556 . ?
O1 C7 1.262(5) . ?
O2 C7 1.244(6) . ?
O3 C8 1.214(6) . ?
O4 C8 1.306(5) . ?
O4 H4 0.8198 . ?
O5 C16 1.288(6) . ?
O5 H5 0.8197 . ?
O6 C16 1.229(6) . ?
O7 C15 1.270(6) . ?
O8 C15 1.269(5) . ?
O9 C23 1.267(5) . ?
O10 C23 1.255(5) . ?
O11 C24 1.283(6) . ?
O11 H11 0.8361 . ?
O12 C24 1.234(6) . ?
O13 C17 1.394(5) . ?
O13 C5 1.398(5) . ?
O14 C4 1.397(5) . ?
O14 C9 1.400(5) . ?
O15 H15A 0.8968 . ?
O15 H15B 0.8958 . ?
C1 C6 1.396(6) . ?
C1 C2 1.401(6) . ?
C1 C7 1.508(6) . ?
C2 C3 1.391(6) . ?
C2 C8 1.493(6) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C5 C6 1.394(6) . ?
C6 H6 0.9300 . ?
C9 C10 1.380(6) . ?
C9 C14 1.397(6) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(6) . ?
C11 C15 1.488(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(6) . ?
C13 C16 1.486(6) . ?
C14 H14 0.9300 . ?
C17 C22 1.381(6) . ?
C17 C18 1.393(6) . ?
C18 C19 1.395(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 C23 1.516(6) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(7) . ?
C21 C24 1.490(6) . ?
C22 H22 0.9300 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8496 . ?
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
_geom_hbond_publ_flag
O4 H4 O7 0.82 1.84 2.650(5) 169.4 1_565 yes
O5 H5 O12 0.82 1.85 2.637(5) 160.9 2_766 yes
O11 H11 O6 0.84 1.80 2.624(6) 170.9 2_766 yes
O15 H15B O8 0.90 1.98 2.784(5) 148.3 1_445 yes
O16 H16B O9 0.85 2.02 2.759(9) 145.4 . yes
O16 H16A O15 0.85 2.02 2.593(9) 123.5 1_665 yes
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
C6 C1 C2 C3 -0.1(6) . . . . ?
C7 C1 C2 C3 -174.5(4) . . . . ?
C6 C1 C2 C8 -179.1(4) . . . . ?
C7 C1 C2 C8 6.5(6) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C8 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C4 O14 179.3(4) . . . . ?
C9 O14 C4 C5 75.4(5) . . . . ?
C9 O14 C4 C3 -104.9(5) . . . . ?
C3 C4 C5 O13 179.7(4) . . . . ?
O14 C4 C5 O13 -0.6(6) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
O14 C4 C5 C6 177.8(4) . . . . ?
C17 O13 C5 C4 -100.5(5) . . . . ?
C17 O13 C5 C6 81.1(5) . . . . ?
C2 C1 C6 C5 -2.7(6) . . . . ?
C7 C1 C6 C5 172.0(4) . . . . ?
C4 C5 C6 C1 3.8(6) . . . . ?
O13 C5 C6 C1 -177.9(4) . . . . ?
Tb1 O2 C7 O1 -2.8(5) 1_565 . . . ?
Tb1 O2 C7 C1 178.0(4) 1_565 . . . ?
Tb1 O1 C7 O2 2.8(5) 1_565 . . . ?
Tb1 O1 C7 C1 -178.0(4) 1_565 . . . ?
C6 C1 C7 O2 47.3(6) . . . . ?
C2 C1 C7 O2 -138.2(5) . . . . ?
C6 C1 C7 O1 -131.9(5) . . . . ?
C2 C1 C7 O1 42.6(7) . . . . ?
Tb1 O3 C8 O4 -129.8(7) 1_665 . . . ?
Tb1 O3 C8 C2 52.1(11) 1_665 . . . ?
C3 C2 C8 O3 42.2(7) . . . . ?
C1 C2 C8 O3 -138.8(5) . . . . ?
C3 C2 C8 O4 -136.0(4) . . . . ?
C1 C2 C8 O4 43.0(6) . . . . ?
C4 O14 C9 C10 40.9(6) . . . . ?
C4 O14 C9 C14 -138.9(5) . . . . ?
C14 C9 C10 C11 2.4(8) . . . . ?
O14 C9 C10 C11 -177.5(4) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C9 C10 C11 C15 -179.4(4) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C15 C11 C12 C13 177.4(5) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C11 C12 C13 C16 177.3(5) . . . . ?
C10 C9 C14 C13 -1.9(8) . . . . ?
O14 C9 C14 C13 178.0(5) . . . . ?
C12 C13 C14 C9 -0.2(8) . . . . ?
C16 C13 C14 C9 -175.7(5) . . . . ?
Tb1 O8 C15 O7 -9.2(5) 2_765 . . . ?
Tb1 O8 C15 C11 168.3(4) 2_765 . . . ?
Tb1 O7 C15 O8 9.3(5) 2_765 . . . ?
Tb1 O7 C15 C11 -168.2(4) 2_765 . . . ?
C12 C11 C15 O8 -151.3(5) . . . . ?
C10 C11 C15 O8 27.2(7) . . . . ?
C12 C11 C15 O7 26.2(7) . . . . ?
C10 C11 C15 O7 -155.3(5) . . . . ?
C12 C11 C15 Tb1 -63(2) . . . 2_765 ?
C10 C11 C15 Tb1 115.4(17) . . . 2_765 ?
C12 C13 C16 O6 -5.9(9) . . . . ?
C14 C13 C16 O6 169.7(6) . . . . ?
C12 C13 C16 O5 174.0(5) . . . . ?
C14 C13 C16 O5 -10.3(8) . . . . ?
C5 O13 C17 C22 164.7(5) . . . . ?
C5 O13 C17 C18 -15.4(7) . . . . ?
C22 C17 C18 C19 -0.1(8) . . . . ?
O13 C17 C18 C19 -180.0(4) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C17 C18 C19 C23 174.8(4) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C23 C19 C20 C21 -174.5(5) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C19 C20 C21 C24 179.7(5) . . . . ?
C18 C17 C22 C21 0.4(8) . . . . ?
O13 C17 C22 C21 -179.8(5) . . . . ?
C20 C21 C22 C17 -0.1(8) . . . . ?
C24 C21 C22 C17 179.7(5) . . . . ?
Tb1 O10 C23 O9 -89.1(10) . . . . ?
Tb1 O10 C23 C19 88.4(10) . . . . ?
Tb1 O9 C23 O10 48.9(7) 2_665 . . . ?
Tb1 O9 C23 C19 -128.6(4) 2_665 . . . ?
C20 C19 C23 O10 -10.1(7) . . . . ?
C18 C19 C23 O10 174.6(5) . . . . ?
C20 C19 C23 O9 167.6(5) . . . . ?
C18 C19 C23 O9 -7.7(7) . . . . ?
C20 C21 C24 O12 0.7(10) . . . . ?
C22 C21 C24 O12 -179.1(7) . . . . ?
C20 C21 C24 O11 -178.2(6) . . . . ?
C22 C21 C24 O11 2.0(9) . . . . ?
