#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:42:30 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/05/7040515.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_7040515
loop_
_publ_author_name
'Wen, Guo-Xuan'
'Han, Min-Le'
'Wu, Xue-Qian'
'Wu, Ya-Pan'
'Dong, Wen-Wen'
'Zhao, Jun'
'Li, Dong-Sheng'
'Ma, Lu-Fang'
_publ_section_title
;
 A multi-responsive luminescent sensor based on a super-stable
 sandwich-type terbium(iii)-organic framework.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15492
_journal_page_last               15499
_journal_paper_doi               10.1039/c6dt03057b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C29 H30 N7 O10 Tb'
_chemical_formula_weight         795.52
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   constr
_audit_block_doi                 10.5517/ccdc.csd.cc1m41sl
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-16 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.236(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.943(4)
_cell_length_b                   13.190(5)
_cell_length_c                   19.096(7)
_cell_measurement_reflns_used    7898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     3007.5(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean NONE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+2.3478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6084
_reflns_number_total             6901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03057b2.cif
_cod_data_source_block           Z
_cod_depositor_comments
;Adding full bibliography for 7040515.cif.

 Adding full bibliography for 7040515.cif.
;
_cod_original_cell_volume        3007.6(18)
_cod_database_code               7040515
_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.
;
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.643
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
Tb1 Tb 1.14484(2) -0.08701(2) -0.00294(2) 0.02057(8) Uani 1 1 d . .
O1 O 1.1393(3) -0.0155(2) -0.11853(16) 0.0357(7) Uani 1 1 d . .
O2 O 0.9940(3) 0.0677(2) -0.07852(15) 0.0346(7) Uani 1 1 d . .
O3 O 1.1811(3) 0.08178(18) 0.02706(18) 0.0316(7) Uani 1 1 d . .
O4 O 1.0191(2) 0.16075(19) 0.04720(14) 0.0276(6) Uani 1 1 d . .
O5 O 0.7510(3) 0.6098(2) -0.39561(18) 0.0450(8) Uani 1 1 d . .
O6 O 0.6752(2) 0.7483(2) -0.43905(15) 0.0339(6) Uani 1 1 d . .
O7 O 1.3405(2) -0.0555(2) -0.03235(18) 0.0373(7) Uani 1 1 d D .
H7A H 1.3835 -0.0891 -0.0049 0.056 Uiso 1 1 d DR U
H7B H 1.3760 -0.0008 -0.0396 0.056 Uiso 1 1 d DR U
O8 O 1.2092(2) -0.2149(2) -0.08293(15) 0.0327(6) Uani 1 1 d D .
H8A H 1.1567 -0.2566 -0.0922 0.049 Uiso 1 1 d DR U
H8B H 1.2344 -0.1890 -0.1184 0.049 Uiso 1 1 d DR U
O9 O 0.5429(3) 0.8729(3) 0.0254(3) 0.0664(12) Uani 1 1 d . .
O10 O 1.0831(3) 0.5462(3) 0.37076(17) 0.0508(9) Uani 1 1 d D .
H10A H 1.1254 0.4945 0.3732 0.076 Uiso 1 1 d DR U
H10B H 1.0730 0.5696 0.4116 0.076 Uiso 1 1 d DR U
N1 N 1.0078(3) 0.3920(2) -0.23748(18) 0.0292(7) Uani 1 1 d . .
H1 H 0.9685 0.4098 -0.2737 0.035 Uiso 1 1 calc R U
N2 N 1.0779(3) 0.4447(2) -0.12865(17) 0.0293(7) Uani 1 1 d . .
N3 N 1.0758(3) 0.6232(2) -0.10871(17) 0.0286(7) Uani 1 1 d . .
N4 N 0.9848(3) 0.5570(2) -0.20999(18) 0.0294(7) Uani 1 1 d . .
N5 N 1.1537(3) 0.5208(2) -0.02657(19) 0.0361(8) Uani 1 1 d . .
H5 H 1.1664 0.5778 -0.0060 0.043 Uiso 1 1 calc R U
N6 N 0.9807(3) 0.7296(2) -0.18069(18) 0.0305(7) Uani 1 1 d . .
H6 H 1.0133 0.7742 -0.1545 0.037 Uiso 1 1 calc R U
N7 N 0.5284(3) 0.7082(3) 0.0586(2) 0.0445(9) Uani 1 1 d . .
C1 C 1.0680(3) 0.0546(3) -0.12342(19) 0.0247(7) Uani 1 1 d . .
C2 C 1.0727(3) 0.1246(3) -0.18514(19) 0.0243(7) Uani 1 1 d . .
C3 C 1.0355(3) 0.2251(3) -0.17981(19) 0.0244(7) Uani 1 1 d . .
H3 H 1.0049 0.2483 -0.1384 0.029 Uiso 1 1 calc R U
C4 C 1.0448(3) 0.2897(3) -0.23708(19) 0.0248(7) Uani 1 1 d . .
C5 C 1.0850(4) 0.2525(3) -0.2997(2) 0.0367(10) Uani 1 1 d . .
H5A H 1.0877 0.2947 -0.3386 0.044 Uiso 1 1 calc R U
C6 C 1.1213(5) 0.1527(3) -0.3045(2) 0.0441(12) Uani 1 1 d . .
H6A H 1.1488 0.1286 -0.3466 0.053 Uiso 1 1 calc R U
C7 C 1.1167(4) 0.0893(3) -0.2471(2) 0.0363(10) Uani 1 1 d . .
H7 H 1.1429 0.0231 -0.2500 0.044 Uiso 1 1 calc R U
C8 C 1.0252(3) 0.4649(3) -0.1895(2) 0.0267(8) Uani 1 1 d . .
C9 C 1.1002(3) 0.5278(3) -0.0902(2) 0.0261(8) Uani 1 1 d . .
C10 C 1.0131(3) 0.6318(3) -0.1677(2) 0.0248(8) Uani 1 1 d . .
C11 C 1.1916(3) 0.4347(3) 0.01076(19) 0.0256(8) Uani 1 1 d . .
C12 C 1.1403(3) 0.3394(3) 0.0052(2) 0.0270(8) Uani 1 1 d . .
H12 H 1.0779 0.3305 -0.0241 0.032 Uiso 1 1 calc R U
C13 C 1.1827(3) 0.2592(3) 0.0433(2) 0.0240(7) Uani 1 1 d . .
C14 C 1.2741(4) 0.2719(3) 0.0893(2) 0.0332(9) Uani 1 1 d . .
H14 H 1.3032 0.2168 0.1141 0.040 Uiso 1 1 calc R U
C15 C 1.3208(4) 0.3672(3) 0.0975(2) 0.0373(10) Uani 1 1 d . .
H15 H 1.3793 0.3771 0.1297 0.045 Uiso 1 1 calc R U
C16 C 1.2811(3) 0.4481(3) 0.0580(2) 0.0322(9) Uani 1 1 d . .
H16 H 1.3141 0.5116 0.0629 0.039 Uiso 1 1 calc R U
C17 C 1.1239(3) 0.1592(3) 0.03886(19) 0.0249(7) Uani 1 1 d . .
C18 C 0.9028(3) 0.7694(3) -0.2298(2) 0.0258(7) Uani 1 1 d . .
C19 C 0.8567(3) 0.7152(3) -0.2860(2) 0.0278(8) Uani 1 1 d . .
H19 H 0.8770 0.6480 -0.2933 0.033 Uiso 1 1 calc R U
C20 C 0.7798(3) 0.7625(3) -0.3311(2) 0.0259(7) Uani 1 1 d . .
C21 C 0.7484(4) 0.8627(3) -0.3210(2) 0.0299(8) Uani 1 1 d . .
H21 H 0.6968 0.8935 -0.3513 0.036 Uiso 1 1 calc R U
C22 C 0.7949(4) 0.9161(3) -0.2653(2) 0.0357(10) Uani 1 1 d . .
H22 H 0.7737 0.9830 -0.2579 0.043 Uiso 1 1 calc R U
C23 C 0.8724(4) 0.8713(3) -0.2205(2) 0.0300(8) Uani 1 1 d . .
H23 H 0.9046 0.9087 -0.1840 0.036 Uiso 1 1 calc R U
C24 C 0.7319(3) 0.7042(3) -0.3916(2) 0.0297(8) Uani 1 1 d . .
C25 C 0.5668(4) 0.8020(4) 0.0652(3) 0.0481(12) Uani 1 1 d . .
C26 C 0.6432(6) 0.8071(5) 0.1291(4) 0.0741(18) Uani 1 1 d . .
H26A H 0.6112 0.8499 0.1648 0.089 Uiso 1 1 calc R U
H26B H 0.7159 0.8339 0.1171 0.089 Uiso 1 1 calc R U
C27 C 0.6533(5) 0.6989(6) 0.1544(4) 0.0725(19) Uani 1 1 d . .
H27A H 0.7281 0.6730 0.1466 0.087 Uiso 1 1 calc R U
H27B H 0.6384 0.6948 0.2041 0.087 Uiso 1 1 calc R U
C28 C 0.5678(5) 0.6389(5) 0.1128(3) 0.0640(17) Uani 1 1 d . .
H28A H 0.6016 0.5792 0.0924 0.077 Uiso 1 1 calc R U
H28B H 0.5067 0.6178 0.1421 0.077 Uiso 1 1 calc R U
C29 C 0.4501(5) 0.6792(4) 0.0036(3) 0.0554(14) Uani 1 1 d . .
H29A H 0.4327 0.6084 0.0078 0.083 Uiso 1 1 calc R U
H29B H 0.3827 0.7183 0.0074 0.083 Uiso 1 1 calc R U
H29C H 0.4826 0.6916 -0.0412 0.083 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
O2 Tb1 O4 71.36(10) 3_755 3_755
O2 Tb1 O3 82.08(11) 3_755 .
O4 Tb1 O3 129.55(10) 3_755 .
O2 Tb1 O1 124.70(11) 3_755 .
O4 Tb1 O1 79.86(10) 3_755 .
O3 Tb1 O1 81.50(11) . .
O2 Tb1 O5 79.22(13) 3_755 4_666
O4 Tb1 O5 132.89(10) 3_755 4_666
O3 Tb1 O5 79.56(11) . 4_666
O1 Tb1 O5 146.77(11) . 4_666
O2 Tb1 O8 138.22(10) 3_755 .
O4 Tb1 O8 75.82(10) 3_755 .
O3 Tb1 O8 139.59(10) . .
O1 Tb1 O8 72.27(10) . .
O5 Tb1 O8 106.44(12) 4_666 .
O2 Tb1 O7 146.82(11) 3_755 .
O4 Tb1 O7 141.82(10) 3_755 .
O3 Tb1 O7 73.86(10) . .
O1 Tb1 O7 74.35(11) . .
O5 Tb1 O7 74.28(12) 4_666 .
O8 Tb1 O7 69.83(10) . .
O2 Tb1 O6 82.09(10) 3_755 4_666
O4 Tb1 O6 86.15(9) 3_755 4_666
O3 Tb1 O6 132.35(10) . 4_666
O1 Tb1 O6 142.37(10) . 4_666
O5 Tb1 O6 53.40(10) 4_666 4_666
O8 Tb1 O6 70.48(10) . 4_666
O7 Tb1 O6 97.39(10) . 4_666
O2 Tb1 C24 79.08(12) 3_755 4_666
O4 Tb1 C24 109.84(11) 3_755 4_666
O3 Tb1 C24 105.97(12) . 4_666
O1 Tb1 C24 156.15(11) . 4_666
O5 Tb1 C24 26.74(11) 4_666 4_666
O8 Tb1 C24 88.66(12) . 4_666
O7 Tb1 C24 85.85(11) . 4_666
O6 Tb1 C24 26.67(10) 4_666 4_666
C1 O1 Tb1 111.2(2) . .
C1 O2 Tb1 178.1(3) . 3_755
C17 O3 Tb1 136.2(3) . .
C17 O4 Tb1 140.7(2) . 3_755
C24 O5 Tb1 94.7(3) . 4_565
C24 O6 Tb1 91.6(2) . 4_565
Tb1 O7 H7A 109.7 . .
Tb1 O7 H7B 131.5 . .
H7A O7 H7B 104.2 . .
Tb1 O8 H8A 109.9 . .
Tb1 O8 H8B 111.0 . .
H8A O8 H8B 112.4 . .
H10A O10 H10B 109.7 . .
C8 N1 C4 129.3(3) . .
C8 N1 H1 115.4 . .
C4 N1 H1 115.4 . .
C8 N2 C9 113.4(3) . .
C9 N3 C10 114.6(3) . .
C10 N4 C8 114.1(3) . .
C9 N5 C11 130.0(3) . .
C9 N5 H5 115.0 . .
C11 N5 H5 115.0 . .
C10 N6 C18 130.8(3) . .
C10 N6 H6 114.6 . .
C18 N6 H6 114.6 . .
C25 N7 C29 122.3(5) . .
C25 N7 C28 114.4(5) . .
C29 N7 C28 123.2(5) . .
O2 C1 O1 122.4(4) . .
O2 C1 C2 119.4(3) . .
O1 C1 C2 118.3(3) . .
C7 C2 C3 120.4(3) . .
C7 C2 C1 119.0(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 119.7(3) . .
C5 C4 N1 116.4(3) . .
C3 C4 N1 123.7(3) . .
C4 C5 C6 120.4(4) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C7 C6 C5 120.2(4) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C2 119.8(4) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
N2 C8 N1 121.0(3) . .
N2 C8 N4 125.8(3) . .
N1 C8 N4 113.2(3) . .
N3 C9 N2 125.8(3) . .
N3 C9 N5 113.2(3) . .
N2 C9 N5 121.0(3) . .
N4 C10 N3 125.6(3) . .
N4 C10 N6 121.9(3) . .
N3 C10 N6 112.5(3) . .
C16 C11 C12 119.4(4) . .
C16 C11 N5 117.2(3) . .
C12 C11 N5 123.3(3) . .
C13 C12 C11 119.7(3) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 121.0(3) . .
C12 C13 C17 118.8(3) . .
C14 C13 C17 120.1(3) . .
C15 C14 C13 119.2(4) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 120.2(4) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
O3 C17 O4 125.5(3) . .
O3 C17 C13 118.1(3) . .
O4 C17 C13 116.3(3) . .
C19 C18 C23 119.4(4) . .
C19 C18 N6 124.4(3) . .
C23 C18 N6 116.2(3) . .
C18 C19 C20 119.4(3) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 121.1(4) . .
C21 C20 C24 119.9(4) . .
C19 C20 C24 119.0(3) . .
C22 C21 C20 119.2(4) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 120.8(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C18 120.2(4) . .
C22 C23 H23 119.9 . .
C18 C23 H23 119.9 . .
O6 C24 O5 120.2(4) . .
O6 C24 C20 120.7(4) . .
O5 C24 C20 119.1(4) . .
O6 C24 Tb1 61.7(2) . 4_565
O5 C24 Tb1 58.5(2) . 4_565
C20 C24 Tb1 177.6(3) . 4_565
O9 C25 N7 125.0(5) . .
O9 C25 C26 126.3(5) . .
N7 C25 C26 108.7(5) . .
C25 C26 C27 105.0(5) . .
C25 C26 H26A 110.7 . .
C27 C26 H26A 110.7 . .
C25 C26 H26B 110.7 . .
C27 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
C28 C27 C26 106.2(5) . .
C28 C27 H27A 110.5 . .
C26 C27 H27A 110.5 . .
C28 C27 H27B 110.5 . .
C26 C27 H27B 110.5 . .
H27A C27 H27B 108.7 . .
N7 C28 C27 104.6(5) . .
N7 C28 H28A 110.8 . .
C27 C28 H28A 110.8 . .
N7 C28 H28B 110.8 . .
C27 C28 H28B 110.8 . .
H28A C28 H28B 108.9 . .
N7 C29 H29A 109.5 . .
N7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.312(3) 3_755
Tb1 O4 2.329(3) 3_755
Tb1 O3 2.337(3) .
Tb1 O1 2.400(3) .
Tb1 O5 2.405(3) 4_666
Tb1 O8 2.413(3) .
Tb1 O7 2.450(3) .
Tb1 O6 2.476(3) 4_666
Tb1 C24 2.810(4) 4_666
O1 C1 1.258(5) .
O2 C1 1.256(5) .
O2 Tb1 2.312(3) 3_755
O3 C17 1.252(5) .
O4 C17 1.264(5) .
O4 Tb1 2.329(3) 3_755
O5 C24 1.269(5) .
O5 Tb1 2.405(3) 4_565
O6 C24 1.262(5) .
O6 Tb1 2.476(3) 4_565
O7 H7A 0.8500 .
O7 H7B 0.8500 .
O8 H8A 0.8499 .
O8 H8B 0.8208 .
O9 C25 1.236(6) .
O10 H10A 0.8500 .
O10 H10B 0.8502 .
N1 C8 1.341(5) .
N1 C4 1.421(5) .
N1 H1 0.8600 .
N2 C8 1.336(5) .
N2 C9 1.343(5) .
N3 C9 1.337(5) .
N3 C10 1.343(5) .
N4 C10 1.315(5) .
N4 C8 1.362(5) .
N5 C9 1.364(5) .
N5 C11 1.411(5) .
N5 H5 0.8600 .
N6 C10 1.367(5) .
N6 C18 1.409(5) .
N6 H6 0.8600 .
N7 C25 1.325(6) .
N7 C29 1.443(7) .
N7 C28 1.452(7) .
C1 C2 1.500(5) .
C2 C7 1.385(6) .
C2 C3 1.402(5) .
C3 C4 1.393(5) .
C3 H3 0.9300 .
C4 C5 1.387(5) .
C5 C6 1.390(6) .
C5 H5A 0.9300 .
C6 C7 1.381(6) .
C6 H6A 0.9300 .
C7 H7 0.9300 .
C11 C16 1.394(6) .
C11 C12 1.401(5) .
C12 C13 1.374(5) .
C12 H12 0.9300 .
C13 C14 1.396(5) .
C13 C17 1.496(5) .
C14 C15 1.384(5) .
C14 H14 0.9300 .
C15 C16 1.384(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C19 1.392(5) .
C18 C23 1.405(5) .
C19 C20 1.393(5) .
C19 H19 0.9300 .
C20 C21 1.389(5) .
C20 C24 1.491(5) .
C21 C22 1.382(6) .
C21 H21 0.9300 .
C22 C23 1.379(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 Tb1 2.810(4) 4_565
C25 C26 1.510(8) .
C26 C27 1.512(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.505(9) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
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
Tb1 O1 C1 O2 -14.8(5) .
Tb1 O1 C1 C2 164.9(3) .
O2 C1 C2 C7 -152.6(4) .
O1 C1 C2 C7 27.7(6) .
O2 C1 C2 C3 28.8(6) .
O1 C1 C2 C3 -150.9(4) .
C7 C2 C3 C4 -1.1(6) .
C1 C2 C3 C4 177.5(3) .
C2 C3 C4 C5 3.5(6) .
C2 C3 C4 N1 178.8(4) .
C8 N1 C4 C5 -137.2(5) .
C8 N1 C4 C3 47.3(6) .
C3 C4 C5 C6 -3.3(7) .
N1 C4 C5 C6 -178.9(4) .
C4 C5 C6 C7 0.6(8) .
C5 C6 C7 C2 1.8(8) .
C3 C2 C7 C6 -1.6(7) .
C1 C2 C7 C6 179.8(4) .
C9 N2 C8 N1 172.6(4) .
C9 N2 C8 N4 -7.1(6) .
C4 N1 C8 N2 -4.9(7) .
C4 N1 C8 N4 174.8(4) .
C10 N4 C8 N2 7.8(6) .
C10 N4 C8 N1 -172.0(4) .
C10 N3 C9 N2 7.4(6) .
C10 N3 C9 N5 -173.6(4) .
C8 N2 C9 N3 -1.0(6) .
C8 N2 C9 N5 -180.0(4) .
C11 N5 C9 N3 179.2(4) .
C11 N5 C9 N2 -1.7(7) .
C8 N4 C10 N3 -0.2(6) .
C8 N4 C10 N6 179.3(4) .
C9 N3 C10 N4 -6.7(6) .
C9 N3 C10 N6 173.8(3) .
C18 N6 C10 N4 10.9(7) .
C18 N6 C10 N3 -169.5(4) .
C9 N5 C11 C16 153.9(4) .
C9 N5 C11 C12 -29.6(7) .
C16 C11 C12 C13 -3.7(6) .
N5 C11 C12 C13 179.8(4) .
C11 C12 C13 C14 2.2(6) .
C11 C12 C13 C17 177.5(3) .
C12 C13 C14 C15 1.3(7) .
C17 C13 C14 C15 -174.0(4) .
C13 C14 C15 C16 -3.2(7) .
C14 C15 C16 C11 1.6(7) .
C12 C11 C16 C15 1.9(6) .
N5 C11 C16 C15 178.6(4) .
Tb1 O3 C17 O4 11.3(7) .
Tb1 O3 C17 C13 -168.4(3) .
Tb1 O4 C17 O3 -39.5(6) 3_755
Tb1 O4 C17 C13 140.1(3) 3_755
C12 C13 C17 O3 130.5(4) .
C14 C13 C17 O3 -54.1(5) .
C12 C13 C17 O4 -49.1(5) .
C14 C13 C17 O4 126.2(4) .
C10 N6 C18 C19 -13.1(7) .
C10 N6 C18 C23 167.7(4) .
C23 C18 C19 C20 -1.1(6) .
N6 C18 C19 C20 179.7(4) .
C18 C19 C20 C21 -0.1(6) .
C18 C19 C20 C24 179.3(4) .
C19 C20 C21 C22 0.3(6) .
C24 C20 C21 C22 -179.0(4) .
C20 C21 C22 C23 0.6(7) .
C21 C22 C23 C18 -1.8(7) .
C19 C18 C23 C22 2.1(6) .
N6 C18 C23 C22 -178.7(4) .
Tb1 O6 C24 O5 1.8(4) 4_565
Tb1 O6 C24 C20 -179.8(3) 4_565
Tb1 O5 C24 O6 -1.8(4) 4_565
Tb1 O5 C24 C20 179.7(3) 4_565
C21 C20 C24 O6 9.7(6) .
C19 C20 C24 O6 -169.6(4) .
C21 C20 C24 O5 -171.8(4) .
C19 C20 C24 O5 8.8(6) .
C29 N7 C25 O9 -1.8(9) .
C28 N7 C25 O9 -179.2(5) .
C29 N7 C25 C26 177.9(5) .
C28 N7 C25 C26 0.6(7) .
O9 C25 C26 C27 -174.4(6) .
N7 C25 C26 C27 5.9(7) .
C25 C26 C27 C28 -9.7(7) .
C25 N7 C28 C27 -6.8(6) .
C29 N7 C28 C27 175.9(5) .
C26 C27 C28 N7 10.0(7) .
