#------------------------------------------------------------------------------
#$Date: 2021-11-10 12:30:09 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565169.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_1565169
loop_
_publ_author_name
'Bai, Chao'
'Fu, Xin-Yu'
'Hu, Huai-Ming'
'He, Shi'
'Wang, Xiaofang'
'Xue, Gang-Lin'
_publ_section_title
;
 Construction of visible luminescent lanthanide coordination compounds
 with different stacking modes based on a carboxylate substituted
 terpyridyl derivative ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119550
_journal_paper_doi               10.1016/j.ica.2020.119550
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C132 H92 N18 O19 Tb2'
_chemical_formula_sum            'C132 H92 N18 O19 Tb2'
_chemical_formula_weight         2552.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.211(2)
_cell_length_b                   24.948(5)
_cell_length_c                   39.487(7)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.25
_cell_volume                     11044(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (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 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            50514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.179
_refine_diff_density_min         -3.426
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         9776
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1096
_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)+229.0009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7924
_reflns_number_total             9776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound5.cif
_cod_data_source_block           nw2047_0m
_cod_original_cell_volume        11045(4)
_cod_database_code               1565169
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.41950(5) 0.11365(2) 0.07811(2) 0.03144(18) Uani 1 1 d . . . . .
N1 N 0.6290(9) 0.1354(4) 0.0571(3) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.5418(8) 0.0354(4) 0.0555(2) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.3249(9) 0.0219(4) 0.0823(3) 0.037(2) Uani 1 1 d . . . . .
N4 N 1.0151(10) 0.0049(6) 0.1756(3) 0.059(4) Uani 1 1 d . . . . .
N5 N 0.7620(10) -0.0707(4) 0.1504(3) 0.037(3) Uani 1 1 d . . . . .
N6 N 0.4623(10) -0.1076(5) 0.1285(3) 0.047(3) Uani 1 1 d . . . . .
N7 N 0.0821(12) 0.3793(6) 0.2268(3) 0.066(4) Uani 1 1 d . . . . .
N8 N 0.0219(9) 0.2558(5) 0.1846(3) 0.040(3) Uani 1 1 d . . . . .
N9 N 0.0370(10) 0.1473(5) 0.1270(3) 0.048(3) Uani 1 1 d . . . . .
O1 O 0.6721(9) -0.0830(3) -0.0247(2) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.6257(8) -0.1676(4) -0.0244(2) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.5410(7) 0.0837(4) 0.1250(2) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.3553(8) 0.1041(3) 0.1361(2) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.4471(8) 0.1985(4) 0.0973(2) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.3388(9) 0.2715(4) 0.1055(3) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.6693(13) 0.1847(6) 0.0565(4) 0.051(4) Uani 1 1 d . . . . .
H1 H 0.6197 0.2114 0.0651 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7785(12) 0.2003(5) 0.0444(4) 0.045(4) Uani 1 1 d . . . . .
H2 H 0.8019 0.2360 0.0444 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8505(13) 0.1616(5) 0.0323(4) 0.051(4) Uani 1 1 d . . . . .
H3 H 0.9254 0.1704 0.0239 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8139(12) 0.1091(7) 0.0324(4) 0.054(4) Uani 1 1 d . . . . .
H4 H 0.8622 0.0822 0.0237 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7019(10) 0.0974(4) 0.0460(3) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.6594(11) 0.0413(5) 0.0485(3) 0.031(3) Uani 1 1 d . . . . .
C7 C 0.7328(11) -0.0017(4) 0.0445(3) 0.031(3) Uani 1 1 d . . . . .
H7 H 0.8138 0.0037 0.0407 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6887(11) -0.0532(5) 0.0461(3) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.5664(10) -0.0585(5) 0.0512(3) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.5314 -0.0923 0.0509 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4979(10) -0.0144(5) 0.0564(3) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.3685(11) -0.0183(5) 0.0643(3) 0.033(3) Uani 1 1 d . . . . .
C12 C 0.3032(12) -0.0619(6) 0.0542(4) 0.051(4) Uani 1 1 d . . . . .
H12 H 0.3385 -0.0894 0.0419 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1839(14) -0.0640(6) 0.0628(5) 0.060(5) Uani 1 1 d . . . . .
H13 H 0.1356 -0.0918 0.0551 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1391(13) -0.0244(7) 0.0827(5) 0.065(5) Uani 1 1 d . . . . .
H14 H 0.0606 -0.0265 0.0902 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2088(12) 0.0188(6) 0.0920(4) 0.051(4) Uani 1 1 d . . . . .
H15 H 0.1758 0.0462 0.1049 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7689(10) -0.0996(4) 0.0433(3) 0.026(3) Uani 1 1 d . . . . .
C17 C 0.8518(11) -0.1056(5) 0.0688(3) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.8553 -0.0808 0.0864 0.045 Uiso 1 1 calc R U . . .
C18 C 0.9295(12) -0.1485(6) 0.0681(4) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.9846 -0.1526 0.0855 0.055 Uiso 1 1 calc R U . . .
C19 C 0.9269(12) -0.1847(5) 0.0424(4) 0.047(4) Uani 1 1 d . . . . .
H19 H 0.9804 -0.2132 0.0418 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8423(12) -0.1780(5) 0.0172(4) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.8394 -0.2026 -0.0005 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7624(11) -0.1360(5) 0.0175(3) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.6780(10) -0.1275(4) -0.0120(3) 0.026(3) Uani 1 1 d . U . . .
C23 C 1.1358(15) -0.0010(9) 0.1759(5) 0.073(5) Uani 1 1 d . . . . .
H23 H 1.1828 0.0286 0.1812 0.088 Uiso 1 1 calc R U . . .
C24 C 1.1893(15) -0.0476(10) 0.1690(5) 0.081(6) Uani 1 1 d . . . . .
H24 H 1.2721 -0.0498 0.1699 0.097 Uiso 1 1 calc R U . . .
C25 C 1.1245(16) -0.0922(8) 0.1605(5) 0.074(5) Uani 1 1 d . . . . .
H25 H 1.1613 -0.1245 0.1551 0.088 Uiso 1 1 calc R U . . .
C26 C 1.0036(14) -0.0870(7) 0.1603(4) 0.062(5) Uani 1 1 d . . . . .
H26 H 0.9555 -0.1162 0.1551 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9532(12) -0.0382(6) 0.1678(4) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.8210(11) -0.0325(5) 0.1666(3) 0.034(3) Uani 1 1 d . . . . .
C29 C 0.7647(12) 0.0106(5) 0.1817(3) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.8086 0.0363 0.1933 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6411(12) 0.0149(5) 0.1792(3) 0.035(3) Uani 1 1 d . . . . .
C31 C 0.5826(12) -0.0236(5) 0.1613(3) 0.037(3) Uani 1 1 d . . . . .
H31 H 0.5009 -0.0204 0.1579 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6424(11) -0.0673(5) 0.1481(3) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.5815(12) -0.1128(6) 0.1324(3) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.6413(13) -0.1578(6) 0.1226(3) 0.045(3) Uani 1 1 d . . . . .
H34 H 0.7236 -0.1596 0.1254 0.054 Uiso 1 1 calc R U . . .
C35 C 0.5819(16) -0.2000(6) 0.1088(4) 0.061(4) Uani 1 1 d . . . . .
H35 H 0.6225 -0.2308 0.1023 0.074 Uiso 1 1 calc R U . . .
C36 C 0.4600(16) -0.1961(7) 0.1046(4) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.4157 -0.2236 0.0950 0.073 Uiso 1 1 calc R U . . .
C37 C 0.4081(14) -0.1498(6) 0.1153(4) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.3256 -0.1476 0.1131 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5757(12) 0.0577(5) 0.1973(3) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.5999(17) 0.0646(6) 0.2310(4) 0.063(5) Uani 1 1 d . . . . .
H39 H 0.6640 0.0462 0.2404 0.076 Uiso 1 1 calc R U . . .
C40 C 0.533(2) 0.0978(7) 0.2516(4) 0.085(7) Uani 1 1 d . . . . .
H40 H 0.5503 0.1012 0.2745 0.102 Uiso 1 1 calc R U . . .
C41 C 0.4393(19) 0.1259(7) 0.2374(4) 0.079(6) Uani 1 1 d . . . . .
H41 H 0.3929 0.1485 0.2507 0.094 Uiso 1 1 calc R U . . .
C42 C 0.4157(15) 0.1203(6) 0.2041(4) 0.059(4) Uani 1 1 d . . . . .
H42 H 0.3520 0.1392 0.1948 0.070 Uiso 1 1 calc R U . . .
C43 C 0.4826(12) 0.0875(5) 0.1832(3) 0.041(3) Uani 1 1 d . . . . .
C44 C 0.4581(11) 0.0912(5) 0.1464(3) 0.029(3) Uani 1 1 d . . . . .
C45 C 0.0245(18) 0.4200(8) 0.2422(5) 0.086(7) Uani 1 1 d . . . . .
H45 H 0.0667 0.4482 0.2519 0.103 Uiso 1 1 calc R U . . .
C46 C -0.0980(15) 0.4187(6) 0.2434(4) 0.059(4) Uani 1 1 d . U . . .
H46 H -0.1374 0.4472 0.2537 0.071 Uiso 1 1 calc R U . . .
C47 C -0.1625(13) 0.3796(6) 0.2307(4) 0.063(5) Uani 1 1 d . . . . .
H47 H -0.2451 0.3791 0.2328 0.076 Uiso 1 1 calc R U . . .
C48 C -0.1032(12) 0.3402(7) 0.2145(4) 0.056(4) Uani 1 1 d . . . . .
H48 H -0.1455 0.3128 0.2040 0.067 Uiso 1 1 calc R U . . .
C49 C 0.0192(12) 0.3404(6) 0.2134(3) 0.041(3) Uani 1 1 d . . . . .
C50 C 0.0840(12) 0.2968(5) 0.1972(3) 0.034(3) Uani 1 1 d . . . . .
C51 C 0.2092(11) 0.2977(5) 0.1949(3) 0.036(3) Uani 1 1 d . . . . .
H51 H 0.2524 0.3256 0.2045 0.044 Uiso 1 1 calc R U . . .
C52 C 0.2666(10) 0.2571(5) 0.1785(3) 0.034(3) Uani 1 1 d . . . . .
C53 C 0.2011(10) 0.2162(5) 0.1648(3) 0.035(3) Uani 1 1 d . . . . .
H53 H 0.2391 0.1884 0.1534 0.042 Uiso 1 1 calc R U . . .
C54 C 0.0762(11) 0.2163(5) 0.1680(3) 0.034(3) Uani 1 1 d . . . . .
C55 C -0.0013(11) 0.1755(6) 0.1537(4) 0.042(3) Uani 1 1 d . . . . .
C56 C -0.1155(11) 0.1679(6) 0.1666(4) 0.051(4) Uani 1 1 d . . . . .
H56 H -0.1401 0.1868 0.1857 0.061 Uiso 1 1 calc R U . . .
C57 C -0.1901(13) 0.1331(7) 0.1515(5) 0.063(5) Uani 1 1 d . . . . .
H57 H -0.2676 0.1293 0.1596 0.076 Uiso 1 1 calc R U . . .
C58 C -0.1529(13) 0.1034(5) 0.1244(5) 0.056(4) Uani 1 1 d . . . . .
H58 H -0.2014 0.0778 0.1143 0.067 Uiso 1 1 calc R U . . .
C59 C -0.0401(13) 0.1138(6) 0.1131(4) 0.055(4) Uani 1 1 d . . . . .
H59 H -0.0152 0.0955 0.0938 0.066 Uiso 1 1 calc R U . . .
C60 C 0.4006(11) 0.2567(5) 0.1774(4) 0.043(3) Uani 1 1 d . . . . .
C61 C 0.4585(13) 0.2673(7) 0.2071(4) 0.066(5) Uani 1 1 d . . . . .
H61 H 0.4149 0.2742 0.2267 0.079 Uiso 1 1 calc R U . . .
C62 C 0.5833(16) 0.2678(9) 0.2081(5) 0.103(9) Uani 1 1 d . . . . .
H62 H 0.6234 0.2773 0.2278 0.124 Uiso 1 1 calc R U . . .
C63 C 0.6444(14) 0.2543(10) 0.1799(6) 0.108(9) Uani 1 1 d . . . . .
H63 H 0.7272 0.2531 0.1809 0.129 Uiso 1 1 calc R U . . .
C64 C 0.5899(13) 0.2424(7) 0.1505(5) 0.073(6) Uani 1 1 d . . . . .
H64 H 0.6344 0.2334 0.1315 0.087 Uiso 1 1 calc R U . . .
C65 C 0.4652(11) 0.2438(5) 0.1490(4) 0.042(3) Uani 1 1 d . . . . .
C66 C 0.4117(11) 0.2371(5) 0.1148(4) 0.040(3) Uani 1 1 d . . . . .
O7 O 0.2187(8) 0.1501(4) 0.0803(3) 0.045(2) Uani 1 1 d D . . . .
H7A H 0.168(10) 0.154(6) 0.096(2) 0.054 Uiso 1 1 d D U . . .
H7B H 0.200(13) 0.177(4) 0.068(3) 0.054 Uiso 1 1 d D U . . .
O8 O 0.7488(13) 0.7381(7) 0.9551(4) 0.110(5) Uani 1 1 d . . . . .
O9 O 0.429(3) 0.8274(11) 0.0241(6) 0.089(9) Uani 0.5 1 d . . P . .
O9' O 0.492(3) 0.7782(15) 0.0232(8) 0.109(11) Uani 0.5 1 d . . P . .
O10 O 0.061(2) 0.0439(13) 0.0169(8) 0.105(10) Uani 0.5 1 d . . 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'
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
O5 Tb1 O3 87.5(3) . .
O5 Tb1 O4 79.4(3) . .
O3 Tb1 O4 53.9(3) . .
O5 Tb1 O7 76.4(3) . .
O3 Tb1 O7 127.6(3) . .
O4 Tb1 O7 74.1(3) . .
O5 Tb1 O1 129.1(3) . 5_655
O3 Tb1 O1 142.5(3) . 5_655
O4 Tb1 O1 131.1(3) . 5_655
O7 Tb1 O1 76.2(3) . 5_655
O5 Tb1 N3 151.6(3) . .
O3 Tb1 N3 84.6(3) . .
O4 Tb1 N3 73.9(3) . .
O7 Tb1 N3 87.0(3) . .
O1 Tb1 N3 66.5(3) 5_655 .
O5 Tb1 N2 139.3(3) . .
O3 Tb1 N2 74.2(3) . .
O4 Tb1 N2 114.7(3) . .
O7 Tb1 N2 143.0(3) . .
O1 Tb1 N2 71.8(3) 5_655 .
N3 Tb1 N2 63.6(3) . .
O5 Tb1 N1 77.6(3) . .
O3 Tb1 N1 78.2(3) . .
O4 Tb1 N1 127.2(3) . .
O7 Tb1 N1 141.8(3) . .
O1 Tb1 N1 99.9(3) 5_655 .
N3 Tb1 N1 126.9(3) . .
N2 Tb1 N1 63.5(3) . .
O5 Tb1 O2 79.2(3) . 5_655
O3 Tb1 O2 155.2(3) . 5_655
O4 Tb1 O2 141.1(3) . 5_655
O7 Tb1 O2 69.5(3) . 5_655
O1 Tb1 O2 51.2(3) 5_655 5_655
N3 Tb1 O2 116.5(3) . 5_655
N2 Tb1 O2 102.7(3) . 5_655
N1 Tb1 O2 78.5(3) . 5_655
O5 Tb1 C22 104.1(3) . 5_655
O3 Tb1 C22 162.8(3) . 5_655
O4 Tb1 C22 140.1(3) . 5_655
O7 Tb1 C22 68.4(3) . 5_655
O1 Tb1 C22 25.2(3) 5_655 5_655
N3 Tb1 C22 90.5(3) . 5_655
N2 Tb1 C22 88.8(3) . 5_655
N1 Tb1 C22 91.7(3) . 5_655
O2 Tb1 C22 26.2(3) 5_655 5_655
C1 N1 C5 116.9(11) . .
C1 N1 Tb1 121.5(9) . .
C5 N1 Tb1 121.6(7) . .
C10 N2 C6 117.7(10) . .
C10 N2 Tb1 120.3(7) . .
C6 N2 Tb1 120.8(8) . .
C11 N3 C15 117.5(12) . .
C11 N3 Tb1 119.7(8) . .
C15 N3 Tb1 118.1(9) . .
C27 N4 C23 116.0(16) . .
C28 N5 C32 119.1(11) . .
C37 N6 C33 115.0(13) . .
C49 N7 C45 118.8(15) . .
C50 N8 C54 120.9(11) . .
C55 N9 C59 116.7(13) . .
C22 O1 Tb1 95.2(7) . 5_655
C22 O2 Tb1 89.7(7) . 5_655
C44 O3 Tb1 93.0(7) . .
C44 O4 Tb1 93.3(7) . .
C66 O5 Tb1 149.4(8) . .
N1 C1 C2 125.3(14) . .
N1 C1 H1 117.3 . .
C2 C1 H1 117.3 . .
C3 C2 C1 117.2(13) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C2 C3 C4 120.3(13) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 118.0(13) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 122.2(11) . .
N1 C5 C6 117.0(10) . .
C4 C5 C6 120.8(11) . .
C7 C6 N2 121.7(11) . .
C7 C6 C5 122.9(11) . .
N2 C6 C5 115.4(11) . .
C8 C7 C6 120.8(11) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 116.6(11) . .
C7 C8 C16 120.7(11) . .
C9 C8 C16 122.6(11) . .
C10 C9 C8 120.2(11) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N2 C10 C9 122.8(11) . .
N2 C10 C11 115.2(11) . .
C9 C10 C11 122.0(11) . .
N3 C11 C12 124.1(12) . .
N3 C11 C10 115.1(11) . .
C12 C11 C10 120.8(12) . .
C11 C12 C13 118.4(14) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C14 C13 C12 118.2(15) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C13 C14 C15 120.7(14) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
N3 C15 C14 120.8(14) . .
N3 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C21 C16 C17 120.6(11) . .
C21 C16 C8 123.2(11) . .
C17 C16 C8 116.2(10) . .
C18 C17 C16 119.6(12) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 121.2(13) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 118.1(12) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C21 C20 C19 122.0(13) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C16 C21 C20 118.5(12) . .
C16 C21 C22 120.9(11) . .
C20 C21 C22 120.4(11) . .
O1 C22 O2 122.7(12) . .
O1 C22 C21 118.5(11) . .
O2 C22 C21 118.5(10) . .
O1 C22 Tb1 59.5(7) . 5_655
O2 C22 Tb1 64.1(7) . 5_655
C21 C22 Tb1 163.8(8) . 5_655
C24 C23 N4 122.5(19) . .
C24 C23 H23 118.7 . .
N4 C23 H23 118.7 . .
C23 C24 C25 121.2(16) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C26 116.8(18) . .
C24 C25 H25 121.6 . .
C26 C25 H25 121.6 . .
C27 C26 C25 119.6(18) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
N4 C27 C26 123.8(14) . .
N4 C27 C28 117.0(13) . .
C26 C27 C28 119.1(14) . .
N5 C28 C29 122.6(12) . .
N5 C28 C27 116.4(12) . .
C29 C28 C27 121.0(13) . .
C28 C29 C30 118.9(12) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C31 C30 C29 117.5(12) . .
C31 C30 C38 121.4(12) . .
C29 C30 C38 120.9(12) . .
C30 C31 C32 121.3(12) . .
C30 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
N5 C32 C31 120.4(12) . .
N5 C32 C33 116.4(12) . .
C31 C32 C33 123.2(12) . .
N6 C33 C34 122.3(13) . .
N6 C33 C32 115.8(13) . .
C34 C33 C32 121.9(13) . .
C33 C34 C35 120.6(15) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C36 C35 C34 118.6(16) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C37 C36 C35 116.6(15) . .
C37 C36 H36 121.7 . .
C35 C36 H36 121.7 . .
N6 C37 C36 126.9(15) . .
N6 C37 H37 116.5 . .
C36 C37 H37 116.5 . .
C39 C38 C43 117.9(13) . .
C39 C38 C30 117.6(13) . .
C43 C38 C30 124.1(11) . .
C38 C39 C40 122.7(16) . .
C38 C39 H39 118.7 . .
C40 C39 H39 118.7 . .
C41 C40 C39 118.5(15) . .
C41 C40 H40 120.8 . .
C39 C40 H40 120.8 . .
C42 C41 C40 119.6(16) . .
C42 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C41 C42 C43 122.3(15) . .
C41 C42 H42 118.8 . .
C43 C42 H42 118.8 . .
C42 C43 C38 118.9(13) . .
C42 C43 C44 116.5(12) . .
C38 C43 C44 124.2(12) . .
O3 C44 O4 119.4(11) . .
O3 C44 C43 120.5(11) . .
O4 C44 C43 120.0(11) . .
N7 C45 C46 118.5(19) . .
N7 C45 H45 120.8 . .
C46 C45 H45 120.8 . .
C47 C46 C45 123.6(16) . .
C47 C46 H46 118.2 . .
C45 C46 H46 118.2 . .
C46 C47 C48 116.8(15) . .
C46 C47 H47 121.6 . .
C48 C47 H47 121.6 . .
C47 C48 C49 120.5(17) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
N7 C49 C48 121.7(14) . .
N7 C49 C50 117.5(12) . .
C48 C49 C50 120.7(14) . .
N8 C50 C51 120.6(12) . .
N8 C50 C49 118.5(12) . .
C51 C50 C49 120.9(12) . .
C52 C51 C50 119.3(12) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C53 C52 C51 119.3(11) . .
C53 C52 C60 121.3(11) . .
C51 C52 C60 119.4(11) . .
C52 C53 C54 119.7(11) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
N8 C54 C53 120.1(12) . .
N8 C54 C55 115.9(11) . .
C53 C54 C55 123.9(12) . .
N9 C55 C56 120.9(14) . .
N9 C55 C54 118.8(11) . .
C56 C55 C54 120.2(14) . .
C57 C56 C55 119.8(16) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C58 120.5(14) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C59 C58 C57 115.9(14) . .
C59 C58 H58 122.1 . .
C57 C58 H58 122.1 . .
N9 C59 C58 126.1(16) . .
N9 C59 H59 117.0 . .
C58 C59 H59 117.0 . .
C61 C60 C65 119.7(12) . .
C61 C60 C52 116.6(12) . .
C65 C60 C52 123.6(12) . .
C60 C61 C62 120.0(15) . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 118.9(16) . .
C63 C62 H62 120.6 . .
C61 C62 H62 120.6 . .
C62 C63 C64 122.4(15) . .
C62 C63 H63 118.8 . .
C64 C63 H63 118.8 . .
C63 C64 C65 119.1(15) . .
C63 C64 H64 120.5 . .
C65 C64 H64 120.5 . .
C60 C65 C64 119.8(14) . .
C60 C65 C66 123.7(11) . .
C64 C65 C66 116.1(13) . .
O6 C66 O5 125.3(14) . .
O6 C66 C65 117.3(12) . .
O5 C66 C65 117.4(12) . .
Tb1 O7 H7A 133(10) . .
Tb1 O7 H7B 120(10) . .
H7A O7 H7B 100(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.269(9) .
Tb1 O3 2.417(8) .
Tb1 O4 2.413(9) .
Tb1 O7 2.430(9) .
Tb1 O1 2.467(9) 5_655
Tb1 N3 2.529(11) .
Tb1 N2 2.547(10) .
Tb1 N1 2.549(10) .
Tb1 O2 2.564(10) 5_655
Tb1 C22 2.850(12) 5_655
N1 C1 1.312(17) .
N1 C5 1.326(14) .
N2 C10 1.336(14) .
N2 C6 1.356(15) .
N3 C11 1.322(16) .
N3 C15 1.359(16) .
N4 C27 1.316(19) .
N4 C23 1.361(19) .
N5 C28 1.324(16) .
N5 C32 1.347(16) .
N6 C37 1.323(17) .
N6 C33 1.351(17) .
N7 C49 1.312(19) .
N7 C45 1.35(2) .
N8 C50 1.333(16) .
N8 C54 1.330(16) .
N9 C55 1.339(18) .
N9 C59 1.323(17) .
O1 C22 1.220(13) .
O1 Tb1 2.467(9) 5_655
O2 C22 1.257(13) .
O2 Tb1 2.565(10) 5_655
O3 C44 1.270(14) .
O4 C44 1.264(14) .
O5 C66 1.251(15) .
O6 C66 1.241(16) .
C1 C2 1.371(19) .
C1 H1 0.9300 .
C2 C3 1.345(19) .
C2 H2 0.9300 .
C3 C4 1.37(2) .
C3 H3 0.9300 .
C4 C5 1.396(17) .
C4 H4 0.9300 .
C5 C6 1.482(15) .
C6 C7 1.362(16) .
C7 C8 1.378(16) .
C7 H7 0.9300 .
C8 C9 1.392(17) .
C8 C16 1.470(15) .
C9 C10 1.357(16) .
C9 H9 0.9300 .
C10 C11 1.487(16) .
C11 C12 1.371(19) .
C12 C13 1.381(19) .
C12 H12 0.9300 .
C13 C14 1.36(2) .
C13 H13 0.9300 .
C14 C15 1.38(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.366(16) .
C16 C17 1.380(16) .
C17 C18 1.380(18) .
C17 H17 0.9300 .
C18 C19 1.358(19) .
C18 H18 0.9300 .
C19 C20 1.387(19) .
C19 H19 0.9300 .
C20 C21 1.379(17) .
C20 H20 0.9300 .
C21 C22 1.515(16) .
C22 Tb1 2.850(12) 5_655
C23 C24 1.34(3) .
C23 H23 0.9300 .
C24 C25 1.37(3) .
C24 H24 0.9300 .
C25 C26 1.36(2) .
C25 H25 0.9300 .
C26 C27 1.37(2) .
C26 H26 0.9300 .
C27 C28 1.489(18) .
C28 C29 1.382(18) .
C29 C30 1.393(18) .
C29 H29 0.9300 .
C30 C31 1.360(18) .
C30 C38 1.480(17) .
C31 C32 1.383(17) .
C31 H31 0.9300 .
C32 C33 1.463(18) .
C33 C34 1.363(19) .
C34 C35 1.36(2) .
C34 H34 0.9300 .
C35 C36 1.38(2) .
C35 H35 0.9300 .
C36 C37 1.36(2) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.367(18) .
C38 C43 1.397(18) .
C39 C40 1.38(2) .
C39 H39 0.9300 .
C40 C41 1.38(2) .
C40 H40 0.9300 .
C41 C42 1.35(2) .
C41 H41 0.9300 .
C42 C43 1.383(18) .
C42 H42 0.9300 .
C43 C44 1.483(17) .
C45 C46 1.37(2) .
C45 H45 0.9300 .
C46 C47 1.31(2) .
C46 H46 0.9300 .
C47 C48 1.35(2) .
C47 H47 0.9300 .
C48 C49 1.373(19) .
C48 H48 0.9300 .
C49 C50 1.456(18) .
C50 C51 1.407(17) .
C51 C52 1.363(16) .
C51 H51 0.9300 .
C52 C53 1.370(17) .
C52 C60 1.503(16) .
C53 C54 1.406(16) .
C53 H53 0.9300 .
C54 C55 1.453(18) .
C55 C56 1.391(17) .
C56 C57 1.34(2) .
C56 H56 0.9300 .
C57 C58 1.37(2) .
C57 H57 0.9300 .
C58 C59 1.37(2) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C60 C61 1.366(19) .
C60 C65 1.374(18) .
C61 C62 1.40(2) .
C61 H61 0.9300 .
C62 C63 1.35(2) .
C62 H62 0.9300 .
C63 C64 1.35(2) .
C63 H63 0.9300 .
C64 C65 1.399(18) .
C64 H64 0.9300 .
C65 C66 1.487(19) .
O7 H7A 0.85(2) .
O7 H7B 0.85(2) .
O9 O9' 1.42(4) .
