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#$Date: 2020-07-06 06:03:05 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704392.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_7704392
loop_
_publ_author_name
'Yang, Dongdong'
'Lu, Liping'
'Feng, Sisi'
'Zhu, Miaoli'
_publ_section_title
;
 First Ln-MOF as a trifunctional luminescent probe for the efficient
 sensing of aspartic acid, Fe³⁺ and DMSO.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7514
_journal_page_last               7524
_journal_paper_doi               10.1039/d0dt00938e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C23 H17 O15 Tb'
_chemical_formula_weight         692.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9945(7)
_cell_length_b                   16.7248(11)
_cell_length_c                   13.0563(8)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.44
_cell_volume                     2225.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.405
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5228
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+12.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3934
_reflns_number_total             5503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00938e2.cif
_cod_data_source_block           tb+l79-6_pl
_cod_depositor_comments
'Adding full bibliography for 7704388--7704392.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704392
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.75762(2) 0.00529(2) 0.51412(2) 0.01435(7) Uani 1 1 d . . . . .
C1 C 0.5051(5) 0.1239(3) 0.5215(4) 0.0174(12) Uani 1 1 d . . . . .
C2 C 0.4779(5) 0.2083(3) 0.5484(4) 0.0163(11) Uani 1 1 d . . . . .
C3 C 0.3863(5) 0.2216(3) 0.5967(4) 0.0187(11) Uani 1 1 d . . . . .
H3 H 0.3400 0.1792 0.6107 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3653(5) 0.2990(3) 0.6237(4) 0.0187(11) Uani 1 1 d . . . . .
C5 C 0.2710(5) 0.3162(3) 0.6788(4) 0.0226(12) Uani 1 1 d . . . . .
C6 C 0.4306(5) 0.3629(3) 0.6011(4) 0.0206(12) Uani 1 1 d . . . . .
H6 H 0.4164 0.4145 0.6205 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5180(5) 0.3490(3) 0.5489(4) 0.0177(11) Uani 1 1 d . . . . .
C8 C 0.5439(5) 0.2718(3) 0.5250(4) 0.0179(11) Uani 1 1 d . . . . .
H8 H 0.6055 0.2626 0.4933 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6456(5) 0.4083(3) 0.4573(4) 0.0174(11) Uani 1 1 d . . . . .
C10 C 0.5822(5) 0.4264(3) 0.3476(4) 0.0177(11) Uani 1 1 d . . . . .
H10 H 0.4941 0.4408 0.3197 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6535(5) 0.4228(3) 0.2788(4) 0.0150(10) Uani 1 1 d . . . . .
C12 C 0.5870(5) 0.4466(3) 0.1594(4) 0.0181(11) Uani 1 1 d . . . . .
C13 C 0.7841(5) 0.4003(3) 0.3204(4) 0.0170(11) Uani 1 1 d . . . . .
H13 H 0.8307 0.3969 0.2740 0.020 Uiso 1 1 calc R U . . .
C14 C 0.8446(5) 0.3829(3) 0.4319(4) 0.0162(11) Uani 1 1 d . . . . .
C15 C 0.7760(5) 0.3872(3) 0.5017(4) 0.0176(11) Uani 1 1 d . . . . .
H15 H 0.8170 0.3760 0.5767 0.021 Uiso 1 1 calc R U . . .
C16 C 1.0479(5) 0.3491(3) 0.4177(4) 0.0175(11) Uani 1 1 d . . . . .
C17 C 1.0865(5) 0.4133(3) 0.3711(4) 0.0185(11) Uani 1 1 d . . . . .
H17 H 1.0629 0.4650 0.3823 0.022 Uiso 1 1 calc R U . . .
C18 C 1.1617(5) 0.3999(3) 0.3069(4) 0.0159(11) Uani 1 1 d . . . . .
C19 C 1.1910(5) 0.4680(3) 0.2457(4) 0.0169(11) Uani 1 1 d . . . . .
C20 C 1.2026(5) 0.3226(3) 0.2964(4) 0.0165(11) Uani 1 1 d . . . . .
H20 H 1.2549 0.3135 0.2558 0.020 Uiso 1 1 calc R U . . .
C21 C 1.1652(5) 0.2588(3) 0.3468(4) 0.0179(11) Uani 1 1 d . . . . .
C22 C 1.2084(5) 0.1750(3) 0.3401(4) 0.0185(11) Uani 1 1 d . . . . .
C29 C 1.0855(5) 0.2722(3) 0.4067(4) 0.0186(11) Uani 1 1 d . . . . .
H29 H 1.0581 0.2298 0.4387 0.022 Uiso 1 1 calc R U . . .
O1 O 0.6029(4) 0.1131(2) 0.4945(3) 0.0267(9) Uani 1 1 d . . . . .
O2 O 0.4311(3) 0.0694(2) 0.5305(3) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.1940(4) 0.2564(2) 0.6775(4) 0.0405(11) Uani 1 1 d . . . . .
H3A H 0.1492 0.2681 0.7133 0.061 Uiso 1 1 calc R U . . .
O4 O 0.2656(4) 0.3810(3) 0.7187(4) 0.0409(12) Uani 1 1 d . . . . .
O5 O 0.5768(3) 0.4161(2) 0.5277(3) 0.0206(8) Uani 1 1 d . . . . .
O6 O 0.4761(3) 0.4781(2) 0.1313(3) 0.0260(9) Uani 1 1 d . . . . .
O7 O 0.6460(3) 0.4340(2) 0.0938(3) 0.0212(8) Uani 1 1 d . . . . .
O8 O 0.9743(3) 0.3611(2) 0.4834(3) 0.0233(9) Uani 1 1 d . . . . .
O9 O 1.1759(3) 0.1200(2) 0.3878(3) 0.0229(8) Uani 1 1 d . . . . .
O10 O 1.2835(4) 0.1663(2) 0.2842(3) 0.0249(9) Uani 1 1 d . . . . .
H10A H 1.2939 0.1186 0.2759 0.037 Uiso 1 1 calc R U . . .
O11 O 1.2587(3) 0.4560(2) 0.1891(3) 0.0234(8) Uani 1 1 d . . . . .
H11A H 0.6372 0.0599 0.2669 0.035 Uiso 1 1 d R U . . .
H11B H 0.5452 0.0150 0.3232 0.035 Uiso 1 1 d R U . . .
O12 O 1.1405(4) 0.5353(2) 0.2523(3) 0.0227(9) Uani 1 1 d . . . . .
O13 O 0.8652(4) 0.1136(2) 0.4508(3) 0.0384(11) Uani 1 1 d . . . . .
H13A H 0.8452 0.1203 0.3787 0.058 Uiso 1 1 d R U . . .
H13B H 0.9236 0.1206 0.5016 0.058 Uiso 1 1 d R U . . .
O14 O 0.6287(3) 0.0315(2) 0.3198(3) 0.0260(9) Uani 1 1 d . . . . .
O15 O 1.0422(6) 0.2907(3) 0.7827(5) 0.0756(18) Uani 1 1 d D . . . .
H15B H 1.0624 0.2980 0.8494 0.113 Uiso 1 1 d DR U . . .
H15A H 0.9752 0.2640 0.7572 0.113 Uiso 1 1 d DR 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
O2 Tb1 O6 147.15(13) 3_656 4_666 ?
O2 Tb1 O11 94.05(12) 3_656 4_566 ?
O6 Tb1 O11 72.77(12) 4_666 4_566 ?
O2 Tb1 O7 97.89(12) 3_656 2_645 ?
O6 Tb1 O7 82.51(12) 4_666 2_645 ?
O11 Tb1 O7 150.02(12) 4_566 2_645 ?
O2 Tb1 O9 74.27(12) 3_656 3_756 ?
O6 Tb1 O9 73.94(13) 4_666 3_756 ?
O11 Tb1 O9 80.51(12) 4_566 3_756 ?
O7 Tb1 O9 76.47(12) 2_645 3_756 ?
O2 Tb1 O1 81.21(13) 3_656 . ?
O6 Tb1 O1 119.36(13) 4_666 . ?
O11 Tb1 O1 69.42(13) 4_566 . ?
O7 Tb1 O1 139.58(12) 2_645 . ?
O9 Tb1 O1 139.45(12) 3_756 . ?
O2 Tb1 O14 73.56(12) 3_656 . ?
O6 Tb1 O14 135.69(12) 4_666 . ?
O11 Tb1 O14 138.16(12) 4_566 . ?
O7 Tb1 O14 71.80(12) 2_645 . ?
O9 Tb1 O14 130.43(12) 3_756 . ?
O1 Tb1 O14 69.24(13) . . ?
O2 Tb1 O13 144.37(13) 3_656 . ?
O6 Tb1 O13 68.11(13) 4_666 . ?
O11 Tb1 O13 107.02(13) 4_566 . ?
O7 Tb1 O13 78.08(13) 2_645 . ?
O9 Tb1 O13 136.42(13) 3_756 . ?
O1 Tb1 O13 79.88(13) . . ?
O14 Tb1 O13 71.58(12) . . ?
O2 C1 O1 124.8(5) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 117.5(4) . . ?
C8 C2 C3 120.4(5) . . ?
C8 C2 C1 120.0(4) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C6 C4 C3 121.3(5) . . ?
C6 C4 C5 117.8(5) . . ?
C3 C4 C5 121.0(5) . . ?
O4 C5 O3 123.7(5) . . ?
O4 C5 C4 122.2(5) . . ?
O3 C5 C4 114.1(5) . . ?
C4 C6 C7 119.2(5) . . ?
C4 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
O5 C7 C8 124.3(4) . . ?
O5 C7 C6 115.3(4) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C2 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C2 C8 H8 120.1 . . ?
C10 C9 C15 122.5(4) . . ?
C10 C9 O5 118.6(5) . . ?
C15 C9 O5 118.8(4) . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C13 C11 C10 120.7(5) . . ?
C13 C11 C12 120.5(4) . . ?
C10 C11 C12 118.8(4) . . ?
O6 C12 O7 124.0(5) . . ?
O6 C12 C11 117.2(4) . . ?
O7 C12 C11 118.8(4) . . ?
C11 C13 C14 119.2(4) . . ?
C11 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O8 C14 C15 114.3(4) . . ?
O8 C14 C13 124.7(4) . . ?
C15 C14 C13 121.0(5) . . ?
C9 C15 C14 118.3(5) . . ?
C9 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C29 C16 C17 121.9(5) . . ?
C29 C16 O8 117.7(5) . . ?
C17 C16 O8 120.3(5) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C20 C18 C17 119.6(5) . . ?
C20 C18 C19 120.8(4) . . ?
C17 C18 C19 119.5(4) . . ?
O11 C19 O12 123.7(5) . . ?
O11 C19 C18 119.4(4) . . ?
O12 C19 C18 116.8(4) . . ?
C21 C20 C18 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C20 C21 C29 120.1(5) . . ?
C20 C21 C22 122.2(4) . . ?
C29 C21 C22 117.7(5) . . ?
O9 C22 O10 124.3(5) . . ?
O9 C22 C21 120.7(5) . . ?
O10 C22 C21 114.9(4) . . ?
C16 C29 C21 119.0(5) . . ?
C16 C29 H29 120.5 . . ?
C21 C29 H29 120.5 . . ?
C1 O1 Tb1 135.5(3) . . ?
C1 O2 Tb1 157.5(3) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 117.9(4) . . ?
C12 O6 Tb1 153.5(3) . 4_565 ?
C12 O7 Tb1 140.3(3) . 2_655 ?
C14 O8 C16 118.0(4) . . ?
C22 O9 Tb1 145.4(3) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Tb1 137.7(3) . 4_665 ?
Tb1 O13 H13A 119.3 . . ?
Tb1 O13 H13B 100.4 . . ?
H13A O13 H13B 135.6 . . ?
Tb1 O14 H11A 136.8 . . ?
Tb1 O14 H11B 95.2 . . ?
H11A O14 H11B 125.0 . . ?
H15B O15 H15A 110.8 . . ?
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 O2 2.302(3) 3_656 ?
Tb1 O6 2.331(3) 4_666 ?
Tb1 O11 2.370(3) 4_566 ?
Tb1 O7 2.376(3) 2_645 ?
Tb1 O9 2.421(3) 3_756 ?
Tb1 O1 2.425(3) . ?
Tb1 O14 2.438(4) . ?
Tb1 O13 2.469(4) . ?
C1 O2 1.256(6) . ?
C1 O1 1.264(6) . ?
C1 C2 1.510(7) . ?
C2 C8 1.384(7) . ?
C2 C3 1.392(7) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.379(7) . ?
C4 C5 1.495(7) . ?
C5 O4 1.212(6) . ?
C5 O3 1.307(6) . ?
C6 C7 1.389(7) . ?
C6 H6 0.9300 . ?
C7 O5 1.374(6) . ?
C7 C8 1.384(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(7) . ?
C9 C15 1.376(7) . ?
C9 O5 1.398(5) . ?
C10 C11 1.396(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.383(7) . ?
C11 C12 1.507(7) . ?
C12 O6 1.250(6) . ?
C12 O7 1.272(6) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 O8 1.379(6) . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C16 C29 1.374(7) . ?
C16 C17 1.377(7) . ?
C16 O8 1.398(6) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.392(7) . ?
C18 C19 1.495(7) . ?
C19 O11 1.247(6) . ?
C19 O12 1.272(6) . ?
C20 C21 1.393(7) . ?
C20 H20 0.9300 . ?
C21 C29 1.394(7) . ?
C21 C22 1.493(7) . ?
C22 O9 1.237(6) . ?
C22 O10 1.299(6) . ?
C29 H29 0.9300 . ?
O2 Tb1 2.302(3) 3_656 ?
O3 H3A 0.8200 . ?
O6 Tb1 2.331(3) 4_565 ?
O7 Tb1 2.376(3) 2_655 ?
O9 Tb1 2.421(3) 3_756 ?
O10 H10A 0.8200 . ?
O11 Tb1 2.370(3) 4_665 ?
O13 H13A 0.8899 . ?
O13 H13B 0.7398 . ?
O14 H11A 0.8714 . ?
O14 H11B 0.9752 . ?
O15 H15B 0.8233 . ?
O15 H15A 0.8180 . ?
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
O2 C1 C2 C8 -170.8(5) . . . . ?
O1 C1 C2 C8 11.1(7) . . . . ?
O2 C1 C2 C3 9.2(7) . . . . ?
O1 C1 C2 C3 -168.9(5) . . . . ?
C8 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 C6 1.7(8) . . . . ?
C2 C3 C4 C5 -178.2(5) . . . . ?
C6 C4 C5 O4 -11.6(8) . . . . ?
C3 C4 C5 O4 168.3(5) . . . . ?
C6 C4 C5 O3 166.8(5) . . . . ?
C3 C4 C5 O3 -13.3(7) . . . . ?
C3 C4 C6 C7 0.8(8) . . . . ?
C5 C4 C6 C7 -179.3(5) . . . . ?
C4 C6 C7 O5 178.8(5) . . . . ?
C4 C6 C7 C8 -3.2(8) . . . . ?
O5 C7 C8 C2 -179.1(5) . . . . ?
C6 C7 C8 C2 3.1(8) . . . . ?
C3 C2 C8 C7 -0.6(8) . . . . ?
C1 C2 C8 C7 179.5(5) . . . . ?
C15 C9 C10 C11 0.3(7) . . . . ?
O5 C9 C10 C11 176.6(4) . . . . ?
C9 C10 C11 C13 0.9(7) . . . . ?
C9 C10 C11 C12 -176.9(4) . . . . ?
C13 C11 C12 O6 -169.0(5) . . . . ?
C10 C11 C12 O6 8.8(7) . . . . ?
C13 C11 C12 O7 10.8(7) . . . . ?
C10 C11 C12 O7 -171.4(5) . . . . ?
C10 C11 C13 C14 -1.3(7) . . . . ?
C12 C11 C13 C14 176.5(5) . . . . ?
C11 C13 C14 O8 -179.0(5) . . . . ?
C11 C13 C14 C15 0.5(8) . . . . ?
C10 C9 C15 C14 -1.0(8) . . . . ?
O5 C9 C15 C14 -177.3(4) . . . . ?
O8 C14 C15 C9 -179.8(4) . . . . ?
C13 C14 C15 C9 0.6(8) . . . . ?
C29 C16 C17 C18 2.7(8) . . . . ?
O8 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C20 -3.7(7) . . . . ?
C16 C17 C18 C19 173.0(5) . . . . ?
C20 C18 C19 O11 -3.7(7) . . . . ?
C17 C18 C19 O11 179.6(5) . . . . ?
C20 C18 C19 O12 174.1(5) . . . . ?
C17 C18 C19 O12 -2.7(7) . . . . ?
C17 C18 C20 C21 2.0(7) . . . . ?
C19 C18 C20 C21 -174.7(5) . . . . ?
C18 C20 C21 C29 0.8(7) . . . . ?
C18 C20 C21 C22 -178.8(5) . . . . ?
C20 C21 C22 O9 178.4(5) . . . . ?
C29 C21 C22 O9 -1.2(7) . . . . ?
C20 C21 C22 O10 0.3(7) . . . . ?
C29 C21 C22 O10 -179.3(5) . . . . ?
C17 C16 C29 C21 0.1(8) . . . . ?
O8 C16 C29 C21 -176.4(4) . . . . ?
C20 C21 C29 C16 -1.8(7) . . . . ?
C22 C21 C29 C16 177.7(5) . . . . ?
O2 C1 O1 Tb1 -29.0(8) . . . . ?
C2 C1 O1 Tb1 148.9(4) . . . . ?
O1 C1 O2 Tb1 -109.4(8) . . . 3_656 ?
C2 C1 O2 Tb1 72.6(10) . . . 3_656 ?
C8 C7 O5 C9 14.1(7) . . . . ?
C6 C7 O5 C9 -168.0(4) . . . . ?
C10 C9 O5 C7 95.5(5) . . . . ?
C15 C9 O5 C7 -88.1(6) . . . . ?
O7 C12 O6 Tb1 45.0(10) . . . 4_565 ?
C11 C12 O6 Tb1 -135.3(6) . . . 4_565 ?
O6 C12 O7 Tb1 66.1(8) . . . 2_655 ?
C11 C12 O7 Tb1 -113.7(5) . . . 2_655 ?
C15 C14 O8 C16 174.9(4) . . . . ?
C13 C14 O8 C16 -5.6(7) . . . . ?
C29 C16 O8 C14 -110.6(5) . . . . ?
C17 C16 O8 C14 72.8(6) . . . . ?
O10 C22 O9 Tb1 32.8(9) . . . 3_756 ?
C21 C22 O9 Tb1 -145.1(4) . . . 3_756 ?
O12 C19 O11 Tb1 -39.6(8) . . . 4_665 ?
C18 C19 O11 Tb1 138.1(4) . . . 4_665 ?
