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#$Date: 2024-03-04 22:34:35 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062981.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_7062981
loop_
_publ_author_name
'Weng, Guang-Ju'
'Cheng, Kang-Min'
'Wu, Jia-Qi'
'Li, Wei'
'Lu, Jian-Mei'
'Shao, Li-Xiong'
_publ_section_title
;
 Construction of a terbium-based metal--organic framework for specific
 detection of MnO4− in aqueous media
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3588
_journal_page_last               3593
_journal_paper_doi               10.1039/D3NJ05649J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C34 H23 O10 Tb'
_chemical_formula_weight         750.44
_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-2018/3
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.870(6)
_cell_angle_beta                 102.724(6)
_cell_angle_gamma                97.703(6)
_cell_formula_units_Z            2
_cell_length_a                   10.629(4)
_cell_length_b                   10.842(4)
_cell_length_c                   17.852(6)
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.38
_cell_volume                     1970.1(12)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2018) and DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2018) and and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18891
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.990
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0762P)²+2.3068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6814
_reflns_number_total             7620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05649j2.cif
_cod_data_source_block           p_sqd
_cod_depositor_comments          'Adding full bibliography for 7062981.cif.'
_cod_original_cell_volume        1970.2(11)
_cod_database_code               7062981
_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   0.617
_shelx_estimated_absorpt_t_max   0.733
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 0.70893(2) 1.04082(2) 0.53075(2) 0.01977(9) Uani 1 1 d . . . . .
O1 O 0.5693(5) 1.0758(4) 0.6084(3) 0.0502(11) Uani 1 1 d . . . . .
O2 O 0.3600(4) 1.0373(4) 0.6010(2) 0.0372(9) Uani 1 1 d . U . . .
O3 O -0.1216(4) 1.1636(3) 0.4857(3) 0.0484(11) Uani 1 1 d . . . . .
O4 O -0.1731(3) 1.2580(3) 0.5863(2) 0.0342(8) Uani 1 1 d . . . . .
O5 O 0.6204(3) 0.8354(3) 0.5371(2) 0.0317(8) Uani 1 1 d . . . . .
O6 O 0.4066(4) 0.8109(3) 0.5266(2) 0.0369(9) Uani 1 1 d . . . . .
O7 O -0.2468(12) 0.148(2) 0.3069(8) 0.230(8) Uani 1 1 d . . . . .
H7 H -0.237603 0.225288 0.312325 0.345 Uiso 1 1 calc R U . . .
O8 O -0.0737(8) 0.0696(8) 0.3360(5) 0.113(3) Uani 1 1 d . U . . .
O9 O 0.8450(5) 1.0241(5) 0.6519(3) 0.0679(15) Uani 1 1 d . . . . .
H9A H 0.822648 1.068247 0.687453 0.102 Uiso 1 1 d R U . . .
H9C H 0.923959 1.050797 0.651992 0.102 Uiso 1 1 d R U . . .
O10 O 0.8632(4) 0.9020(4) 0.5038(4) 0.0629(15) Uani 1 1 d . . . . .
H10A H 0.846848 0.878387 0.455304 0.094 Uiso 1 1 d R U . . .
H10C H 0.854488 0.838198 0.527304 0.094 Uiso 1 1 d R U . . .
C1 C 0.4747(5) 1.0727(5) 0.6386(3) 0.0300(11) Uani 1 1 d . U . . .
C2 C 0.4979(5) 1.1063(5) 0.7241(3) 0.0329(11) Uani 1 1 d . . . . .
C3 C 0.5916(7) 1.0524(7) 0.7705(4) 0.0518(16) Uani 1 1 d . . . . .
H3 H 0.640169 1.001298 0.747544 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6144(8) 1.0732(8) 0.8509(5) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.675964 1.035002 0.881795 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5425(9) 1.1531(9) 0.8840(4) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.555569 1.167284 0.937622 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4533(7) 1.2107(7) 0.8387(4) 0.0520(16) Uani 1 1 d . . . . .
H6 H 0.408719 1.265721 0.861909 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4283(5) 1.1880(5) 0.7583(3) 0.0342(12) Uani 1 1 d . . . . .
C8 C 0.3351(5) 1.2572(5) 0.7107(3) 0.0300(11) Uani 1 1 d . . . . .
C9 C 0.3764(5) 1.3252(5) 0.6561(3) 0.0327(11) Uani 1 1 d . . . . .
H9 H 0.462056 1.329249 0.651013 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2924(5) 1.3860(5) 0.6100(3) 0.0296(11) Uani 1 1 d . . . . .
H10 H 0.322073 1.431521 0.574155 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1633(5) 1.3818(4) 0.6152(3) 0.0251(10) Uani 1 1 d . . . . .
C12 C 0.1230(5) 1.3174(5) 0.6713(3) 0.0330(11) Uani 1 1 d . . . . .
H12 H 0.037961 1.315053 0.677259 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2103(6) 1.2561(5) 0.7189(4) 0.0386(13) Uani 1 1 d . . . . .
H13 H 0.182876 1.213934 0.756750 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0748(4) 1.4423(4) 0.5588(3) 0.0239(10) Uani 1 1 d . . . . .
C15 C -0.0500(4) 1.3849(4) 0.5175(3) 0.0246(10) Uani 1 1 d . . . . .
C16 C -0.1220(5) 1.4411(4) 0.4601(3) 0.0290(11) Uani 1 1 d . . . . .
H16 H -0.204588 1.399930 0.433257 0.035 Uiso 1 1 calc R U . . .
C17 C -0.1177(4) 1.2611(4) 0.5326(3) 0.0247(10) Uani 1 1 d . . . . .
C18 C 0.5127(5) 0.7700(4) 0.5298(3) 0.0222(9) Uani 1 1 d . . . . .
C19 C 0.5055(4) 0.6291(4) 0.5194(3) 0.0213(9) Uani 1 1 d . . . . .
C20 C 0.4103(4) 0.5605(4) 0.4580(3) 0.0248(10) Uani 1 1 d . . . . .
H20 H 0.349087 0.602411 0.429859 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4019(4) 0.4330(4) 0.4366(3) 0.0231(10) Uani 1 1 d . . . . .
C22 C 0.2979(5) 0.3680(4) 0.3690(3) 0.0263(10) Uani 1 1 d . . . . .
C23 C 0.1720(6) 0.3928(6) 0.3620(4) 0.0492(16) Uani 1 1 d . . . . .
H23 H 0.154833 0.451928 0.398448 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0714(7) 0.3310(7) 0.3017(4) 0.0579(18) Uani 1 1 d . . . . .
H24 H -0.012344 0.349579 0.298531 0.070 Uiso 1 1 calc R U . . .
C25 C 0.0902(7) 0.2457(6) 0.2477(4) 0.0569(19) Uani 1 1 d . . . . .
C26 C 0.2188(8) 0.2254(7) 0.2512(4) 0.0541(17) Uani 1 1 d . . . . .
H26 H 0.236174 0.172101 0.211780 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3198(6) 0.2835(6) 0.3123(4) 0.0438(14) Uani 1 1 d . . . . .
H27 H 0.403645 0.265319 0.315158 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0215(8) 0.1748(8) 0.1851(5) 0.066(2) Uani 1 1 d . . . . .
C29 C -0.0170(12) 0.1660(11) 0.1102(6) 0.108(4) Uani 1 1 d . . . . .
H29 H 0.056376 0.205679 0.096762 0.130 Uiso 1 1 calc R U . . .
C33 C -0.1402(10) 0.1257(10) 0.2048(6) 0.092(3) Uani 1 1 d . U . . .
C34 C -0.1460(13) 0.1120(12) 0.2871(8) 0.104(3) Uani 1 1 d . U . . .
C31 C -0.2340(16) 0.0566(14) 0.0690(9) 0.127(5) Uani 1 1 d . U . . .
H31 H -0.305315 0.019332 0.029158 0.153 Uiso 1 1 calc R U . . .
C32 C -0.2468(12) 0.0684(11) 0.1463(7) 0.103(3) Uani 1 1 d . U . . .
H32 H -0.325518 0.038229 0.157709 0.123 Uiso 1 1 calc R U . . .
C30 C -0.1202(14) 0.0985(19) 0.0522(7) 0.157(7) Uani 1 1 d . . . . .
H30 H -0.110251 0.082487 0.001817 0.188 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'
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 O5 79.69(14) . . ?
O1 Tb1 O6 76.49(16) . 2_676 ?
O5 Tb1 O6 125.35(13) . 2_676 ?
O1 Tb1 O2 123.70(16) . 2_676 ?
O5 Tb1 O2 79.50(14) . 2_676 ?
O6 Tb1 O2 74.45(14) 2_676 2_676 ?
O1 Tb1 O9 80.6(2) . . ?
O5 Tb1 O9 83.69(16) . . ?
O6 Tb1 O9 137.83(18) 2_676 . ?
O2 Tb1 O9 146.64(19) 2_676 . ?
O1 Tb1 O3 137.47(14) . 1_655 ?
O5 Tb1 O3 142.30(13) . 1_655 ?
O6 Tb1 O3 79.38(15) 2_676 1_655 ?
O2 Tb1 O3 81.53(15) 2_676 1_655 ?
O9 Tb1 O3 95.02(19) . 1_655 ?
O1 Tb1 O10 142.89(18) . . ?
O5 Tb1 O10 71.40(15) . . ?
O6 Tb1 O10 139.72(18) 2_676 . ?
O2 Tb1 O10 73.71(17) 2_676 . ?
O9 Tb1 O10 73.7(2) . . ?
O3 Tb1 O10 72.12(15) 1_655 . ?
O1 Tb1 O4 86.20(14) . 1_655 ?
O5 Tb1 O4 154.80(14) . 1_655 ?
O6 Tb1 O4 70.20(13) 2_676 1_655 ?
O2 Tb1 O4 125.61(13) 2_676 1_655 ?
O9 Tb1 O4 73.41(16) . 1_655 ?
O3 Tb1 O4 52.60(13) 1_655 1_655 ?
O10 Tb1 O4 110.77(14) . 1_655 ?
O1 Tb1 C17 110.96(15) . 1_655 ?
O5 Tb1 C17 163.70(13) . 1_655 ?
O6 Tb1 C17 70.31(14) 2_676 1_655 ?
O2 Tb1 C17 102.96(14) 2_676 1_655 ?
O9 Tb1 C17 85.93(16) . 1_655 ?
O3 Tb1 C17 26.85(14) 1_655 1_655 ?
O10 Tb1 C17 93.63(15) . 1_655 ?
O4 Tb1 C17 26.01(14) 1_655 1_655 ?
C1 O1 Tb1 165.3(4) . . ?
C1 O2 Tb1 126.6(4) . 2_676 ?
C17 O3 Tb1 93.6(3) . 1_455 ?
C17 O4 Tb1 90.7(3) . 1_455 ?
C18 O5 Tb1 139.7(3) . . ?
C18 O6 Tb1 140.3(3) . 2_676 ?
C34 O7 H7 119.5 . . ?
Tb1 O9 H9A 109.2 . . ?
Tb1 O9 H9C 109.4 . . ?
H9A O9 H9C 109.5 . . ?
Tb1 O10 H10A 109.2 . . ?
Tb1 O10 H10C 109.3 . . ?
H10A O10 H10C 109.5 . . ?
O1 C1 O2 122.8(5) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 C2 117.7(5) . . ?
C3 C2 C7 119.8(6) . . ?
C3 C2 C1 117.4(5) . . ?
C7 C2 C1 122.8(5) . . ?
C2 C3 C4 121.1(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.9(5) . . ?
C6 C7 C8 119.4(5) . . ?
C2 C7 C8 121.6(5) . . ?
C13 C8 C9 118.7(5) . . ?
C13 C8 C7 122.2(5) . . ?
C9 C8 C7 119.1(5) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.7(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 117.9(5) . . ?
C12 C11 C14 123.5(4) . . ?
C10 C11 C14 118.5(4) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.1(5) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C16 116.8(4) . 2_586 ?
C15 C14 C11 124.0(4) . . ?
C16 C14 C11 118.9(4) 2_586 . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 C17 115.3(4) . . ?
C14 C15 C17 123.6(4) . . ?
C15 C16 C14 122.2(5) . 2_586 ?
C15 C16 H16 118.9 . . ?
C14 C16 H16 118.9 2_586 . ?
O4 C17 O3 121.9(4) . . ?
O4 C17 C15 120.2(4) . . ?
O3 C17 C15 117.8(4) . . ?
O4 C17 Tb1 63.3(2) . 1_455 ?
O3 C17 Tb1 59.6(2) . 1_455 ?
C15 C17 Tb1 166.1(3) . 1_455 ?
O5 C18 O6 125.3(4) . . ?
O5 C18 C19 117.8(4) . . ?
O6 C18 C19 116.8(4) . . ?
C20 C19 C21 119.2(4) . 2_666 ?
C20 C19 C18 117.2(4) . . ?
C21 C19 C18 123.2(4) 2_666 . ?
C21 C20 C19 123.3(4) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C19 117.5(4) . 2_666 ?
C20 C21 C22 119.4(4) . . ?
C19 C21 C22 123.1(4) 2_666 . ?
C27 C22 C23 117.6(5) . . ?
C27 C22 C21 123.5(5) . . ?
C23 C22 C21 118.9(5) . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 122.3(7) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.5(6) . . ?
C24 C25 C28 121.4(7) . . ?
C26 C25 C28 121.1(7) . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.7 . . ?
C22 C27 C26 120.8(6) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C33 119.2(8) . . ?
C29 C28 C25 121.4(9) . . ?
C33 C28 C25 119.2(8) . . ?
C28 C29 C30 121.2(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.3 . . ?
C32 C33 C28 119.2(10) . . ?
C32 C33 C34 117.7(10) . . ?
C28 C33 C34 122.0(9) . . ?
O8 C34 O7 115.7(13) . . ?
O8 C34 C33 129.8(13) . . ?
O7 C34 C33 114.5(12) . . ?
C30 C31 C32 120.8(15) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.9(13) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.5 . . ?
C31 C30 C29 120.0(14) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
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 2.285(4) . ?
Tb1 O5 2.322(3) . ?
Tb1 O6 2.335(3) 2_676 ?
Tb1 O2 2.336(4) 2_676 ?
Tb1 O9 2.361(5) . ?
Tb1 O3 2.425(4) 1_655 ?
Tb1 O10 2.459(4) . ?
Tb1 O4 2.507(4) 1_655 ?
Tb1 C17 2.807(5) 1_655 ?
O1 C1 1.239(7) . ?
O2 C1 1.244(7) . ?
O3 C17 1.270(6) . ?
O4 C17 1.231(6) . ?
O5 C18 1.237(6) . ?
O6 C18 1.258(6) . ?
O7 C34 1.295(16) . ?
O7 H7 0.9039 . ?
O8 C34 1.202(14) . ?
O9 H9A 0.8500 . ?
O9 H9C 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10C 0.8500 . ?
C1 C2 1.490(8) . ?
C2 C3 1.382(8) . ?
C2 C7 1.403(8) . ?
C3 C4 1.391(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.491(7) . ?
C8 C13 1.365(8) . ?
C8 C9 1.392(7) . ?
C9 C10 1.362(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(7) . ?
C11 C14 1.486(7) . ?
C12 C13 1.400(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.394(7) . ?
C14 C16 1.399(6) 2_586 ?
C15 C16 1.383(7) . ?
C15 C17 1.515(6) . ?
C16 H16 0.9300 . ?
C18 C19 1.510(6) . ?
C19 C20 1.385(7) . ?
C19 C21 1.408(6) 2_666 ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.485(7) . ?
C22 C27 1.375(8) . ?
C22 C23 1.382(8) . ?
C23 C24 1.381(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.332(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.403(11) . ?
C25 C28 1.498(10) . ?
C26 C27 1.379(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.344(13) . ?
C28 C33 1.432(13) . ?
C29 C30 1.393(15) . ?
C29 H29 0.9300 . ?
C33 C32 1.386(14) . ?
C33 C34 1.506(16) . ?
C31 C30 1.341(18) . ?
C31 C32 1.411(17) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C30 H30 0.9300 . ?
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
O9 H9C O8 0.85 2.18 2.732(10) 122.6 2_666 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
Tb1 O1 C1 O2 -27.9(19) . . . . ?
Tb1 O1 C1 C2 148.8(14) . . . . ?
Tb1 O2 C1 O1 3.3(7) 2_676 . . . ?
Tb1 O2 C1 C2 -173.5(3) 2_676 . . . ?
O1 C1 C2 C3 -47.4(8) . . . . ?
O2 C1 C2 C3 129.5(6) . . . . ?
O1 C1 C2 C7 133.3(6) . . . . ?
O2 C1 C2 C7 -49.8(7) . . . . ?
C7 C2 C3 C4 2.9(10) . . . . ?
C1 C2 C3 C4 -176.5(7) . . . . ?
C2 C3 C4 C5 -1.7(12) . . . . ?
C3 C4 C5 C6 -0.9(14) . . . . ?
C4 C5 C6 C7 2.2(13) . . . . ?
C5 C6 C7 C2 -1.0(11) . . . . ?
C5 C6 C7 C8 -177.0(7) . . . . ?
C3 C2 C7 C6 -1.5(9) . . . . ?
C1 C2 C7 C6 177.8(6) . . . . ?
C3 C2 C7 C8 174.4(6) . . . . ?
C1 C2 C7 C8 -6.2(8) . . . . ?
C6 C7 C8 C13 -54.9(8) . . . . ?
C2 C7 C8 C13 129.2(6) . . . . ?
C6 C7 C8 C9 125.0(6) . . . . ?
C2 C7 C8 C9 -50.9(8) . . . . ?
C13 C8 C9 C10 -2.2(8) . . . . ?
C7 C8 C9 C10 177.9(5) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C10 C11 C12 2.5(8) . . . . ?
C9 C10 C11 C14 -175.3(5) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C14 C11 C12 C13 175.8(5) . . . . ?
C9 C8 C13 C12 2.8(9) . . . . ?
C7 C8 C13 C12 -177.3(5) . . . . ?
C11 C12 C13 C8 -0.7(9) . . . . ?
C12 C11 C14 C15 -45.7(8) . . . . ?
C10 C11 C14 C15 132.1(5) . . . . ?
C12 C11 C14 C16 140.6(5) . . . 2_586 ?
C10 C11 C14 C16 -41.7(7) . . . 2_586 ?
C16 C14 C15 C16 0.6(8) 2_586 . . . ?
C11 C14 C15 C16 -173.2(5) . . . . ?
C16 C14 C15 C17 -177.7(5) 2_586 . . . ?
C11 C14 C15 C17 8.5(8) . . . . ?
C14 C15 C16 C14 -0.7(9) . . . 2_586 ?
C17 C15 C16 C14 177.8(5) . . . 2_586 ?
Tb1 O4 C17 O3 -11.1(5) 1_455 . . . ?
Tb1 O4 C17 C15 164.7(4) 1_455 . . . ?
Tb1 O3 C17 O4 11.5(5) 1_455 . . . ?
Tb1 O3 C17 C15 -164.4(4) 1_455 . . . ?
C16 C15 C17 O4 -97.5(6) . . . . ?
C14 C15 C17 O4 80.9(6) . . . . ?
C16 C15 C17 O3 78.4(6) . . . . ?
C14 C15 C17 O3 -103.2(6) . . . . ?
C16 C15 C17 Tb1 3.2(17) . . . 1_455 ?
C14 C15 C17 Tb1 -178.4(12) . . . 1_455 ?
Tb1 O5 C18 O6 -12.2(9) . . . . ?
Tb1 O5 C18 C19 164.1(4) . . . . ?
Tb1 O6 C18 O5 43.0(8) 2_676 . . . ?
Tb1 O6 C18 C19 -133.4(4) 2_676 . . . ?
O5 C18 C19 C20 -129.5(5) . . . . ?
O6 C18 C19 C20 47.2(6) . . . . ?
O5 C18 C19 C21 43.7(7) . . . 2_666 ?
O6 C18 C19 C21 -139.7(5) . . . 2_666 ?
C21 C19 C20 C21 -0.8(8) 2_666 . . . ?
C18 C19 C20 C21 172.6(4) . . . . ?
C19 C20 C21 C19 0.8(8) . . . 2_666 ?
C19 C20 C21 C22 -178.9(5) . . . . ?
C20 C21 C22 C27 134.7(5) . . . . ?
C19 C21 C22 C27 -44.9(7) 2_666 . . . ?
C20 C21 C22 C23 -45.3(7) . . . . ?
C19 C21 C22 C23 135.1(6) 2_666 . . . ?
C27 C22 C23 C24 2.4(10) . . . . ?
C21 C22 C23 C24 -177.6(6) . . . . ?
C22 C23 C24 C25 -0.1(12) . . . . ?
C23 C24 C25 C26 -3.9(12) . . . . ?
C23 C24 C25 C28 176.7(7) . . . . ?
C24 C25 C26 C27 5.8(11) . . . . ?
C28 C25 C26 C27 -174.9(7) . . . . ?
C23 C22 C27 C26 -0.5(9) . . . . ?
C21 C22 C27 C26 179.5(6) . . . . ?
C25 C26 C27 C22 -3.6(10) . . . . ?
C24 C25 C28 C29 130.2(11) . . . . ?
C26 C25 C28 C29 -49.1(12) . . . . ?
C24 C25 C28 C33 -43.8(11) . . . . ?
C26 C25 C28 C33 136.9(9) . . . . ?
C33 C28 C29 C30 -7(2) . . . . ?
C25 C28 C29 C30 179.0(13) . . . . ?
C29 C28 C33 C32 1.0(17) . . . . ?
C25 C28 C33 C32 175.2(10) . . . . ?
C29 C28 C33 C34 169.3(12) . . . . ?
C25 C28 C33 C34 -16.5(15) . . . . ?
C32 C33 C34 O8 122.4(16) . . . . ?
C28 C33 C34 O8 -46(2) . . . . ?
C32 C33 C34 O7 -55.4(19) . . . . ?
C28 C33 C34 O7 136.2(15) . . . . ?
C28 C33 C32 C31 2.0(18) . . . . ?
C34 C33 C32 C31 -166.8(12) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C32 C31 C30 C29 -7(3) . . . . ?
C28 C29 C30 C31 10(3) . . . . ?
