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#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/71/1517147.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_1517147
loop_
_publ_author_name
'Xue-Qin Song'
'Li Wang'
'Meng-Meng Zhao'
'Guo-Quang Cheng'
'Xiao-Run Wang'
'Yun-Qiao Peng'
_publ_section_title
;
 Synthesis, crystal structure and luminescence properties of homodinuclear
 lanthanide complexes with a new tetrapodal thenylsalicylamide ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              156
_journal_page_last               164
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C112 H120 N14 O40 S8 Tb2'
_chemical_formula_weight         2876.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.670(2)
_cell_angle_beta                 103.178(2)
_cell_angle_gamma                115.1730(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0156(9)
_cell_length_b                   15.1935(10)
_cell_length_c                   18.3354(19)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.19
_cell_volume                     3047.3(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+3.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                8888
_reflns_number_total             10699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-156-164-5.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517147
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.73914(2) 0.296863(18) 0.661012(15) 0.03951(11) Uani 1 1 d .
N1 N 0.5352(4) 0.1168(4) 0.4080(3) 0.0464(11) Uani 1 1 d .
H1 H 0.4726 0.0794 0.3668 0.056 Uiso 1 1 calc R
N2 N 0.7484(4) 0.5745(4) 0.6055(3) 0.0547(13) Uani 1 1 d .
H2 H 0.7220 0.6170 0.6004 0.066 Uiso 1 1 calc R
N3 N -0.0397(4) -0.0641(3) 0.1201(3) 0.0413(10) Uani 1 1 d .
H3 H 0.0328 -0.0148 0.1423 0.050 Uiso 1 1 calc R
N4 N 0.4835(5) 0.2579(4) 0.0386(3) 0.0560(13) Uani 1 1 d .
H4 H 0.4147 0.2040 0.0249 0.067 Uiso 1 1 calc R
N5 N 0.9308(5) 0.3093(5) 0.6011(4) 0.0628(14) Uani 1 1 d .
N6 N 0.7527(5) 0.1351(4) 0.7171(4) 0.0612(14) Uani 1 1 d .
N7 N 0.5771(5) 0.2539(5) 0.7511(4) 0.0747(17) Uani 1 1 d .
O1 O 0.3390(3) 0.1560(3) 0.3600(2) 0.0407(8) Uani 1 1 d .
O2 O 0.3982(3) 0.3691(3) 0.3282(2) 0.0411(8) Uani 1 1 d .
O3 O 0.1251(3) 0.1291(3) 0.1398(2) 0.0387(8) Uani 1 1 d .
O4 O 0.4175(3) 0.1604(3) 0.1559(2) 0.0403(8) Uani 1 1 d .
O5 O 0.6040(3) 0.2066(3) 0.5342(2) 0.0494(9) Uani 1 1 d .
O6 O 0.7090(3) 0.4237(3) 0.6224(3) 0.0534(10) Uani 1 1 d .
O7 O -0.2236(3) -0.1179(3) 0.0378(3) 0.0635(12) Uani 1 1 d .
O8 O 0.6820(4) 0.3279(4) 0.0998(3) 0.0850(16) Uani 1 1 d .
O9 O 0.8423(4) 0.2254(4) 0.5897(3) 0.0765(14) Uani 1 1 d .
O10 O 0.9266(5) 0.3837(4) 0.6364(4) 0.0845(16) Uani 1 1 d .
O11 O 1.0129(5) 0.3160(5) 0.5774(4) 0.0986(19) Uani 1 1 d .
O12 O 0.8409(4) 0.2250(4) 0.7438(3) 0.0695(13) Uani 1 1 d .
O13 O 0.6640(4) 0.1193(3) 0.6612(3) 0.0691(13) Uani 1 1 d .
O14 O 0.7552(6) 0.0669(4) 0.7422(4) 0.0920(18) Uani 1 1 d .
O15 O 0.6870(6) 0.2871(6) 0.7811(4) 0.124(3) Uani 1 1 d .
O16 O 0.5446(4) 0.2535(4) 0.6841(3) 0.0780(14) Uani 1 1 d .
O17 O 0.5130(6) 0.2279(6) 0.7907(4) 0.122(3) Uani 1 1 d .
O18 O 0.8812(6) 0.4435(4) 0.7673(4) 0.111(2) Uani 1 1 d .
H18 H 0.9442 0.4408 0.7756 0.133 Uiso 1 1 d R
O19 O 0.8806(8) 0.5095(9) 0.1797(7) 0.211(5) Uani 1 1 d .
H19 H 0.8211 0.4531 0.1584 0.253 Uiso 1 1 calc R
O20 O 0.8086(13) 0.3705(13) 0.9703(9) 0.235(6) Uani 1 1 d .
H20 H 0.7522 0.3231 0.9336 0.282 Uiso 1 1 calc R
S1 S 0.7762(2) 0.35334(15) 0.44219(13) 0.0821(6) Uani 1 1 d .
S2 S 1.00756(19) 0.76433(17) 0.74472(12) 0.0776(5) Uani 1 1 d .
S3 S -0.26105(14) -0.17727(14) 0.19840(10) 0.0588(4) Uani 1 1 d .
S4 S 0.5486(3) 0.4800(2) 0.16042(17) 0.1154(9) Uani 1 1 d .
C1 C 0.2513(4) 0.1565(4) 0.2967(3) 0.0363(11) Uani 1 1 d .
H1A H 0.2187 0.1986 0.3164 0.044 Uiso 1 1 calc R
H1B H 0.1855 0.0879 0.2693 0.044 Uiso 1 1 calc R
C2 C 0.3169(4) 0.2001(4) 0.2420(3) 0.0328(10) Uani 1 1 d .
C3 C 0.4312(4) 0.3008(4) 0.2871(3) 0.0374(11) Uani 1 1 d .
H3A H 0.4875 0.2900 0.3242 0.045 Uiso 1 1 calc R
H3B H 0.4694 0.3301 0.2511 0.045 Uiso 1 1 calc R
C4 C 0.2382(4) 0.2202(4) 0.1789(3) 0.0364(11) Uani 1 1 d .
H4A H 0.2252 0.2748 0.2027 0.044 Uiso 1 1 calc R
H4B H 0.2781 0.2408 0.1413 0.044 Uiso 1 1 calc R
C5 C 0.3527(4) 0.1237(4) 0.2066(3) 0.0343(11) Uani 1 1 d .
H5A H 0.4023 0.1126 0.2483 0.041 Uiso 1 1 calc R
H5B H 0.2809 0.0589 0.1773 0.041 Uiso 1 1 calc R
C6 C 0.5183(5) 0.1478(4) 0.4731(3) 0.0376(11) Uani 1 1 d .
C7 C 0.3914(4) 0.1082(4) 0.4720(3) 0.0369(11) Uani 1 1 d .
C8 C 0.3019(5) 0.1088(4) 0.4138(3) 0.0395(12) Uani 1 1 d .
C9 C 0.1839(5) 0.0673(4) 0.4135(3) 0.0467(13) Uani 1 1 d .
H9 H 0.1242 0.0680 0.3749 0.056 Uiso 1 1 calc R
C10 C 0.1576(5) 0.0246(5) 0.4729(4) 0.0541(15) Uani 1 1 d .
H10 H 0.0786 -0.0055 0.4727 0.065 Uiso 1 1 calc R
C11 C 0.2451(6) 0.0258(5) 0.5313(4) 0.0560(16) Uani 1 1 d .
H11 H 0.2260 -0.0018 0.5710 0.067 Uiso 1 1 calc R
C12 C 0.3615(5) 0.0682(4) 0.5310(3) 0.0477(13) Uani 1 1 d .
H12 H 0.4212 0.0700 0.5713 0.057 Uiso 1 1 calc R
C13 C 0.6539(5) 0.1416(5) 0.4006(4) 0.0497(14) Uani 1 1 d .
H13A H 0.6452 0.0848 0.3618 0.060 Uiso 1 1 calc R
H13B H 0.7076 0.1493 0.4505 0.060 Uiso 1 1 calc R
C14 C 0.7106(5) 0.2361(5) 0.3777(4) 0.0478(14) Uani 1 1 d .
C15 C 0.7255(5) 0.2424(5) 0.3056(4) 0.0569(16) Uani 1 1 d .
H15 H 0.6960 0.1863 0.2621 0.068 Uiso 1 1 calc R
C16 C 0.7899(7) 0.3427(7) 0.3067(6) 0.081(2) Uani 1 1 d .
H16 H 0.8069 0.3609 0.2632 0.097 Uiso 1 1 calc R
C17 C 0.8249(7) 0.4099(6) 0.3751(6) 0.083(2) Uani 1 1 d .
H17 H 0.8708 0.4799 0.3855 0.100 Uiso 1 1 calc R
C18 C 0.6752(5) 0.4864(4) 0.6126(3) 0.0414(12) Uani 1 1 d .
C19 C 0.5484(4) 0.4621(4) 0.6041(3) 0.0386(12) Uani 1 1 d .
C20 C 0.5132(4) 0.5324(4) 0.6342(3) 0.0363(11) Uani 1 1 d .
C21 C 0.3932(5) 0.4995(4) 0.6259(3) 0.0452(13) Uani 1 1 d .
H21 H 0.3694 0.5455 0.6454 0.054 Uiso 1 1 calc R
C22 C 0.3077(5) 0.3969(4) 0.5881(4) 0.0547(15) Uani 1 1 d .
H22 H 0.2271 0.3751 0.5827 0.066 Uiso 1 1 calc R
C23 C 0.3415(5) 0.3292(4) 0.5592(4) 0.0561(16) Uani 1 1 d .
H23 H 0.2844 0.2611 0.5341 0.067 Uiso 1 1 calc R
C24 C 0.4605(5) 0.3617(4) 0.5673(4) 0.0516(15) Uani 1 1 d .
H24 H 0.4826 0.3146 0.5474 0.062 Uiso 1 1 calc R
C25 C 0.8721(5) 0.6049(5) 0.6057(4) 0.0608(17) Uani 1 1 d .
H25A H 0.8712 0.5892 0.5520 0.073 Uiso 1 1 calc R
H25B H 0.9022 0.5661 0.6320 0.073 Uiso 1 1 calc R
C26 C 0.9536(5) 0.7153(4) 0.6459(4) 0.0527(15) Uani 1 1 d .
C27 C 0.9957(5) 0.7919(4) 0.6074(4) 0.0464(13) Uani 1 1 d .
H27 H 0.9779 0.7818 0.5536 0.056 Uiso 1 1 calc R
C28 C 1.0718(6) 0.8889(5) 0.6697(5) 0.0675(19) Uani 1 1 d .
H28 H 1.1098 0.9506 0.6594 0.081 Uiso 1 1 calc R
C29 C 1.0827(6) 0.8824(5) 0.7419(5) 0.0695(19) Uani 1 1 d .
H29 H 1.1280 0.9386 0.7866 0.083 Uiso 1 1 calc R
C30 C -0.1175(5) -0.0506(4) 0.0684(3) 0.0407(12) Uani 1 1 d .
C31 C -0.0762(4) 0.0489(4) 0.0502(3) 0.0351(11) Uani 1 1 d .
C32 C 0.0389(4) 0.1344(4) 0.0843(3) 0.0362(11) Uani 1 1 d .
C33 C 0.0637(5) 0.2233(4) 0.0629(3) 0.0424(12) Uani 1 1 d .
H33 H 0.1395 0.2804 0.0864 0.051 Uiso 1 1 calc R
C34 C -0.0256(5) 0.2260(5) 0.0062(4) 0.0518(14) Uani 1 1 d .
H34 H -0.0083 0.2849 -0.0086 0.062 Uiso 1 1 calc R
C35 C -0.1380(5) 0.1435(5) -0.0279(3) 0.0504(14) Uani 1 1 d .
H35 H -0.1974 0.1461 -0.0654 0.060 Uiso 1 1 calc R
C36 C -0.1620(5) 0.0569(4) -0.0061(3) 0.0464(14) Uani 1 1 d .
H36 H -0.2387 0.0008 -0.0298 0.056 Uiso 1 1 calc R
C37 C -0.0717(5) -0.1587(4) 0.1409(3) 0.0470(13) Uani 1 1 d .
H37A H -0.0006 -0.1670 0.1548 0.056 Uiso 1 1 calc R
H37B H -0.1312 -0.2153 0.0951 0.056 Uiso 1 1 calc R
C38 C -0.1206(5) -0.1640(4) 0.2073(3) 0.0446(13) Uani 1 1 d .
C39 C -0.0677(6) -0.1655(5) 0.2800(4) 0.0577(16) Uani 1 1 d .
H39 H 0.0091 -0.1586 0.2967 0.069 Uiso 1 1 calc R
C40 C -0.1410(6) -0.1786(5) 0.3269(4) 0.0636(17) Uani 1 1 d .
H40 H -0.1182 -0.1823 0.3777 0.076 Uiso 1 1 calc R
C41 C -0.2471(6) -0.1851(5) 0.2915(4) 0.0638(18) Uani 1 1 d .
H41 H -0.3057 -0.1930 0.3147 0.077 Uiso 1 1 calc R
C42 C 0.5796(5) 0.2566(5) 0.0798(4) 0.0540(15) Uani 1 1 d .
C43 C 0.5611(5) 0.1598(4) 0.0991(3) 0.0438(13) Uani 1 1 d .
C44 C 0.4792(5) 0.1116(4) 0.1347(3) 0.0405(12) Uani 1 1 d .
C45 C 0.4654(5) 0.0213(4) 0.1498(3) 0.0438(13) Uani 1 1 d .
H45 H 0.4094 -0.0113 0.1731 0.053 Uiso 1 1 calc R
C46 C 0.5359(6) -0.0202(5) 0.1297(4) 0.0556(15) Uani 1 1 d .
H46 H 0.5268 -0.0808 0.1394 0.067 Uiso 1 1 calc R
C47 C 0.6189(6) 0.0286(5) 0.0955(4) 0.0625(17) Uani 1 1 d .
H47 H 0.6658 0.0010 0.0819 0.075 Uiso 1 1 calc R
C48 C 0.6322(5) 0.1175(5) 0.0815(4) 0.0569(16) Uani 1 1 d .
H48 H 0.6901 0.1508 0.0597 0.068 Uiso 1 1 calc R
C49 C 0.4877(7) 0.3457(5) 0.0150(4) 0.0665(18) Uani 1 1 d .
H49A H 0.4319 0.3219 -0.0381 0.080 Uiso 1 1 calc R
H49B H 0.5680 0.3872 0.0141 0.080 Uiso 1 1 calc R
C50 C 0.4575(6) 0.4106(5) 0.0669(5) 0.0676(19) Uani 1 1 d .
C51 C 0.3508(6) 0.4239(5) 0.0453(5) 0.0669(19) Uani 1 1 d .
H51 H 0.2893 0.3954 -0.0030 0.080 Uiso 1 1 calc R
C52 C 0.3625(10) 0.4910(8) 0.1154(8) 0.108(3) Uani 1 1 d .
H52 H 0.3025 0.5087 0.1165 0.130 Uiso 1 1 calc R
C53 C 0.4577(11) 0.5273(7) 0.1780(7) 0.105(3) Uani 1 1 d .
H53 H 0.4730 0.5725 0.2251 0.126 Uiso 1 1 calc R
C54 C 0.8975(12) 0.5344(8) 0.8073(7) 0.150(5) Uani 1 1 d .
H54A H 0.9371 0.5489 0.8623 0.225 Uiso 1 1 calc R
H54B H 0.8208 0.5320 0.7995 0.225 Uiso 1 1 calc R
H54C H 0.9464 0.5870 0.7885 0.225 Uiso 1 1 calc R
C55 C 0.8566(13) 0.5820(11) 0.1552(12) 0.199(9) Uani 1 1 d .
H55A H 0.8132 0.6005 0.1851 0.299 Uiso 1 1 calc R
H55B H 0.8089 0.5547 0.1005 0.299 Uiso 1 1 calc R
H55C H 0.9310 0.6414 0.1631 0.299 Uiso 1 1 calc R
C56 C 0.8854(15) 0.4425(15) 0.9407(12) 0.223(9) Uani 1 1 d .
H56A H 0.9457 0.4251 0.9329 0.335 Uiso 1 1 calc R
H56B H 0.9236 0.5093 0.9776 0.335 Uiso 1 1 calc R
H56C H 0.8388 0.4418 0.8916 0.335 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
O6 Tb1 O5 79.25(15) .
O6 Tb1 O18 77.83(18) .
O5 Tb1 O18 156.14(19) .
O6 Tb1 O10 81.96(17) .
O5 Tb1 O10 101.46(18) .
O18 Tb1 O10 68.8(2) .
O6 Tb1 O13 150.92(15) .
O5 Tb1 O13 77.24(16) .
O18 Tb1 O13 126.6(2) .
O10 Tb1 O13 119.34(17) .
O6 Tb1 O15 107.3(2) .
O5 Tb1 O15 124.81(19) .
O18 Tb1 O15 69.2(3) .
O10 Tb1 O15 133.6(2) .
O13 Tb1 O15 73.4(2) .
O6 Tb1 O12 156.32(16) .
O5 Tb1 O12 123.49(15) .
O18 Tb1 O12 78.74(19) .
O10 Tb1 O12 86.47(18) .
O13 Tb1 O12 51.79(16) .
O15 Tb1 O12 66.9(2) .
O6 Tb1 O16 81.96(17) .
O5 Tb1 O16 79.32(17) .
O18 Tb1 O16 103.8(2) .
O10 Tb1 O16 163.44(19) .
O13 Tb1 O16 77.10(18) .
O15 Tb1 O16 49.3(2) .
O12 Tb1 O16 107.06(18) .
O6 Tb1 O9 116.51(17) .
O5 Tb1 O9 73.99(15) .
O18 Tb1 O9 110.9(2) .
O10 Tb1 O9 50.14(18) .
O13 Tb1 O9 72.73(17) .
O15 Tb1 O9 135.3(2) .
O12 Tb1 O9 69.34(18) .
O16 Tb1 O9 143.24(18) .
O6 Tb1 N6 172.78(15) .
O5 Tb1 N6 101.08(16) .
O18 Tb1 N6 102.5(2) .
O10 Tb1 N6 104.95(18) .
O13 Tb1 N6 25.78(15) .
O15 Tb1 N6 66.5(2) .
O12 Tb1 N6 26.08(15) .
O16 Tb1 N6 91.00(18) .
O9 Tb1 N6 70.26(17) .
O6 Tb1 N7 96.75(17) .
O5 Tb1 N7 101.02(17) .
O18 Tb1 N7 88.2(2) .
O10 Tb1 N7 156.8(2) .
O13 Tb1 N7 71.45(18) .
O15 Tb1 N7 25.12(19) .
O12 Tb1 N7 85.88(18) .
O16 Tb1 N7 24.36(16) .
O9 Tb1 N7 144.03(19) .
N6 Tb1 N7 76.08(18) .
O6 Tb1 N5 100.03(16) .
O5 Tb1 N5 88.23(15) .
O18 Tb1 N5 89.3(2) .
O10 Tb1 N5 24.83(16) .
O13 Tb1 N5 96.12(17) .
O15 Tb1 N5 139.98(19) .
O12 Tb1 N5 76.26(17) .
O16 Tb1 N5 166.84(18) .
O9 Tb1 N5 25.32(16) .
N6 Tb1 N5 87.19(17) .
N7 Tb1 N5 162.11(18) .
C6 N1 C13 124.5(5) .
C6 N1 H1 117.8 .
C13 N1 H1 117.8 .
C18 N2 C25 124.6(5) .
C18 N2 H2 117.7 .
C25 N2 H2 117.7 .
C30 N3 C37 123.2(5) .
C30 N3 H3 118.4 .
C37 N3 H3 118.4 .
C42 N4 C49 123.3(5) .
C42 N4 H4 118.3 .
C49 N4 H4 118.3 .
O11 N5 O10 123.5(7) .
O11 N5 O9 121.6(7) .
O10 N5 O9 114.8(5) .
O11 N5 Tb1 178.7(6) .
O10 N5 Tb1 55.5(3) .
O9 N5 Tb1 59.3(3) .
O14 N6 O13 121.5(6) .
O14 N6 O12 121.8(6) .
O13 N6 O12 116.6(5) .
O14 N6 Tb1 177.5(5) .
O13 N6 Tb1 57.8(3) .
O12 N6 Tb1 59.0(3) .
O16 N7 O17 125.8(7) .
O16 N7 O15 115.1(7) .
O17 N7 O15 119.1(8) .
O16 N7 Tb1 58.5(3) .
O17 N7 Tb1 172.7(6) .
O15 N7 Tb1 57.3(4) .
C8 O1 C1 119.1(4) .
C20 O2 C3 117.1(4) 2_666
C32 O3 C4 117.6(4) .
C44 O4 C5 116.2(4) .
C6 O5 Tb1 168.3(4) .
C18 O6 Tb1 164.6(4) .
N5 O9 Tb1 95.3(4) .
N5 O10 Tb1 99.6(4) .
N6 O12 Tb1 94.9(3) .
N6 O13 Tb1 96.4(3) .
N7 O15 Tb1 97.6(5) .
N7 O16 Tb1 97.1(4) .
C54 O18 Tb1 141.0(7) .
C54 O18 H18 112.5 .
Tb1 O18 H18 105.1 .
C55 O19 H19 109.5 .
C56 O20 H20 109.5 .
C14 S1 C17 91.8(4) .
C29 S2 C26 93.0(4) .
C41 S3 C38 92.1(3) .
C53 S4 C50 93.7(5) .
O1 C1 C2 106.2(4) .
O1 C1 H1A 110.5 .
C2 C1 H1A 110.5 .
O1 C1 H1B 110.5 .
C2 C1 H1B 110.5 .
H1A C1 H1B 108.7 .
C1 C2 C3 110.9(4) .
C1 C2 C4 111.1(4) .
C3 C2 C4 107.5(4) .
C1 C2 C5 107.1(4) .
C3 C2 C5 108.3(4) .
C4 C2 C5 111.9(4) .
O2 C3 C2 108.1(4) .
O2 C3 H3A 110.1 .
C2 C3 H3A 110.1 .
O2 C3 H3B 110.1 .
C2 C3 H3B 110.1 .
H3A C3 H3B 108.4 .
O3 C4 C2 109.2(4) .
O3 C4 H4A 109.8 .
C2 C4 H4A 109.8 .
O3 C4 H4B 109.8 .
C2 C4 H4B 109.8 .
H4A C4 H4B 108.3 .
O4 C5 C2 110.4(4) .
O4 C5 H5A 109.6 .
C2 C5 H5A 109.6 .
O4 C5 H5B 109.6 .
C2 C5 H5B 109.6 .
H5A C5 H5B 108.1 .
O5 C6 N1 121.8(5) .
O5 C6 C7 120.7(5) .
N1 C6 C7 117.5(5) .
C12 C7 C8 118.7(5) .
C12 C7 C6 118.3(5) .
C8 C7 C6 123.0(5) .
O1 C8 C9 123.1(5) .
O1 C8 C7 115.9(4) .
C9 C8 C7 120.9(5) .
C8 C9 C10 118.0(5) .
C8 C9 H9 121.0 .
C10 C9 H9 121.0 .
C11 C10 C9 121.5(5) .
C11 C10 H10 119.2 .
C9 C10 H10 119.2 .
C10 C11 C12 119.5(6) .
C10 C11 H11 120.2 .
C12 C11 H11 120.2 .
C11 C12 C7 121.2(6) .
C11 C12 H12 119.4 .
C7 C12 H12 119.4 .
N1 C13 C14 114.4(5) .
N1 C13 H13A 108.7 .
C14 C13 H13A 108.7 .
N1 C13 H13B 108.7 .
C14 C13 H13B 108.7 .
H13A C13 H13B 107.6 .
C15 C14 C13 127.2(6) .
C15 C14 S1 110.6(5) .
C13 C14 S1 122.0(5) .
C16 C15 C14 111.7(7) .
C16 C15 H15 124.2 .
C14 C15 H15 124.2 .
C17 C16 C15 113.9(8) .
C17 C16 H16 123.1 .
C15 C16 H16 123.1 .
C16 C17 S1 112.0(6) .
C16 C17 H17 124.0 .
S1 C17 H17 124.0 .
O6 C18 N2 120.7(5) .
O6 C18 C19 120.6(5) .
N2 C18 C19 118.6(5) .
C24 C19 C20 118.1(5) .
C24 C19 C18 116.8(5) .
C20 C19 C18 125.0(5) .
O2 C20 C21 123.2(5) 2_666
O2 C20 C19 117.2(4) 2_666
C21 C20 C19 119.6(5) .
C20 C21 C22 120.1(5) .
C20 C21 H21 120.0 .
C22 C21 H21 120.0 .
C23 C22 C21 120.4(5) .
C23 C22 H22 119.8 .
C21 C22 H22 119.8 .
C22 C23 C24 119.7(5) .
C22 C23 H23 120.2 .
C24 C23 H23 120.2 .
C23 C24 C19 122.1(5) .
C23 C24 H24 118.9 .
C19 C24 H24 118.9 .
N2 C25 C26 111.6(5) .
N2 C25 H25A 109.3 .
C26 C25 H25A 109.3 .
N2 C25 H25B 109.3 .
C26 C25 H25B 109.3 .
H25A C25 H25B 108.0 .
C27 C26 C25 125.3(6) .
C27 C26 S2 112.5(4) .
C25 C26 S2 122.2(5) .
C26 C27 C28 106.2(6) .
C26 C27 H27 126.9 .
C28 C27 H27 126.9 .
C29 C28 C27 114.9(6) .
C29 C28 H28 122.5 .
C27 C28 H28 122.5 .
C28 C29 S2 113.4(6) .
C28 C29 H29 123.3 .
S2 C29 H29 123.3 .
O7 C30 N3 120.3(5) .
O7 C30 C31 120.2(5) .
N3 C30 C31 119.4(5) .
C36 C31 C32 117.2(5) .
C36 C31 C30 116.3(5) .
C32 C31 C30 126.5(5) .
O3 C32 C33 121.1(5) .
O3 C32 C31 118.7(4) .
C33 C32 C31 120.2(5) .
C34 C33 C32 119.7(5) .
C34 C33 H33 120.2 .
C32 C33 H33 120.2 .
C35 C34 C33 121.0(6) .
C35 C34 H34 119.5 .
C33 C34 H34 119.5 .
C34 C35 C36 119.0(5) .
C34 C35 H35 120.5 .
C36 C35 H35 120.5 .
C35 C36 C31 122.9(5) .
C35 C36 H36 118.6 .
C31 C36 H36 118.6 .
N3 C37 C38 114.7(5) .
N3 C37 H37A 108.6 .
C38 C37 H37A 108.6 .
N3 C37 H37B 108.6 .
C38 C37 H37B 108.6 .
H37A C37 H37B 107.6 .
C39 C38 C37 127.1(5) .
C39 C38 S3 110.1(4) .
C37 C38 S3 122.7(4) .
C38 C39 C40 113.0(6) .
C38 C39 H39 123.5 .
C40 C39 H39 123.5 .
C41 C40 C39 113.4(6) .
C41 C40 H40 123.3 .
C39 C40 H40 123.3 .
C40 C41 S3 111.3(5) .
C40 C41 H41 124.3 .
S3 C41 H41 124.3 .
O8 C42 N4 123.5(6) .
O8 C42 C43 119.3(6) .
N4 C42 C43 117.2(5) .
C44 C43 C48 118.3(6) .
C44 C43 C42 123.6(5) .
C48 C43 C42 118.1(5) .
O4 C44 C43 115.8(5) .
O4 C44 C45 123.5(5) .
C43 C44 C45 120.6(5) .
C44 C45 C46 119.6(5) .
C44 C45 H45 120.2 .
C46 C45 H45 120.2 .
C47 C46 C45 119.9(6) .
C47 C46 H46 120.1 .
C45 C46 H46 120.1 .
C48 C47 C46 120.0(6) .
C48 C47 H47 120.0 .
C46 C47 H47 120.0 .
C47 C48 C43 121.6(6) .
C47 C48 H48 119.2 .
C43 C48 H48 119.2 .
N4 C49 C50 114.3(6) .
N4 C49 H49A 108.7 .
C50 C49 H49A 108.7 .
N4 C49 H49B 108.7 .
C50 C49 H49B 108.7 .
H49A C49 H49B 107.6 .
C51 C50 C49 126.1(7) .
C51 C50 S4 112.1(6) .
C49 C50 S4 121.8(6) .
C52 C51 C50 104.3(7) .
C52 C51 H51 127.8 .
C50 C51 H51 127.8 .
C53 C52 C51 119.9(10) .
C53 C52 H52 120.1 .
C51 C52 H52 120.1 .
C52 C53 S4 109.9(9) .
C52 C53 H53 125.0 .
S4 C53 H53 125.0 .
O18 C54 H54A 109.5 .
O18 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
O18 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
O19 C55 H55A 109.5 .
O19 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
O19 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
O20 C56 H56A 109.5 .
O20 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
O20 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.312(4) .
Tb1 O5 2.322(4) .
Tb1 O18 2.361(5) .
Tb1 O10 2.421(5) .
Tb1 O13 2.449(4) .
Tb1 O15 2.457(7) .
Tb1 O12 2.474(4) .
Tb1 O16 2.487(5) .
Tb1 O9 2.501(5) .
Tb1 N6 2.875(5) .
Tb1 N7 2.895(6) .
Tb1 N5 2.895(5) .
N1 C6 1.308(7) .
N1 C13 1.471(7) .
N1 H1 0.8600 .
N2 C18 1.322(7) .
N2 C25 1.472(7) .
N2 H2 0.8600 .
N3 C30 1.330(7) .
N3 C37 1.460(7) .
N3 H3 0.8600 .
N4 C42 1.316(8) .
N4 C49 1.453(8) .
N4 H4 0.8600 .
N5 O11 1.215(7) .
N5 O10 1.233(7) .
N5 O9 1.244(7) .
N6 O14 1.212(7) .
N6 O13 1.258(7) .
N6 O12 1.269(7) .
N7 O16 1.203(8) .
N7 O17 1.213(8) .
N7 O15 1.240(8) .
O1 C8 1.371(6) .
O1 C1 1.435(6) .
O2 C20 1.367(6) 2_666
O2 C3 1.445(6) .
O3 C32 1.372(6) .
O3 C4 1.431(6) .
O4 C44 1.377(6) .
O4 C5 1.420(6) .
O5 C6 1.243(6) .
O6 C18 1.230(6) .
O7 C30 1.233(6) .
O8 C42 1.224(7) .
O18 C54 1.354(12) .
O18 H18 0.8191 .
O19 C55 1.382(14) .
O19 H19 0.8200 .
O20 C56 1.416(18) .
O20 H20 0.8200 .
S1 C14 1.685(6) .
S1 C17 1.703(9) .
S2 C29 1.655(8) .
S2 C26 1.689(7) .
S3 C41 1.704(7) .
S3 C38 1.717(6) .
S4 C53 1.685(11) .
S4 C50 1.691(8) .
C1 C2 1.519(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.522(7) .
C2 C4 1.525(7) .
C2 C5 1.527(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.492(7) .
C7 C12 1.378(7) .
C7 C8 1.395(7) .
C8 C9 1.388(7) .
C9 C10 1.394(8) .
C9 H9 0.9300 .
C10 C11 1.365(9) .
C10 H10 0.9300 .
C11 C12 1.373(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.491(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.392(9) .
C15 C16 1.385(10) .
C15 H15 0.9300 .
C16 C17 1.318(12) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.493(7) .
C19 C24 1.382(7) .
C19 C20 1.410(7) .
C20 O2 1.367(6) 2_666
C20 C21 1.383(7) .
C21 C22 1.399(8) .
C21 H21 0.9300 .
C22 C23 1.357(9) .
C22 H22 0.9300 .
C23 C24 1.373(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.481(8) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.437(8) .
C27 C28 1.461(9) .
C27 H27 0.9300 .
C28 C29 1.324(10) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.499(8) .
C31 C36 1.400(7) .
C31 C32 1.402(7) .
C32 C33 1.395(7) .
C33 C34 1.392(8) .
C33 H33 0.9300 .
C34 C35 1.365(8) .
C34 H34 0.9300 .
C35 C36 1.369(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.495(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.362(9) .
C39 C40 1.400(9) .
C39 H39 0.9300 .
C40 C41 1.338(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.503(9) .
C43 C44 1.384(8) .
C43 C48 1.396(8) .
C44 C45 1.389(8) .
C45 C46 1.394(8) .
C45 H45 0.9300 .
C46 C47 1.377(9) .
C46 H46 0.9300 .
C47 C48 1.362(10) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.490(10) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.464(10) .
C51 C52 1.433(13) .
C51 H51 0.9300 .
C52 C53 1.309(13) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 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
_geom_torsion_site_symmetry_4
O6 Tb1 N5 O11 91(24) . .
O5 Tb1 N5 O11 169(24) . .
O18 Tb1 N5 O11 13(24) . .
O10 Tb1 N5 O11 47(24) . .
O13 Tb1 N5 O11 -114(24) . .
O15 Tb1 N5 O11 -42(24) . .
O12 Tb1 N5 O11 -65(24) . .
O16 Tb1 N5 O11 -172(100) . .
O9 Tb1 N5 O11 -136(24) . .
N6 Tb1 N5 O11 -89(24) . .
N7 Tb1 N5 O11 -69(24) . .
O6 Tb1 N5 O10 43.9(5) . .
O5 Tb1 N5 O10 122.7(5) . .
O18 Tb1 N5 O10 -33.6(5) . .
O13 Tb1 N5 O10 -160.4(5) . .
O15 Tb1 N5 O10 -89.0(6) . .
O12 Tb1 N5 O10 -112.2(5) . .
O16 Tb1 N5 O10 141.5(8) . .
O9 Tb1 N5 O10 177.2(7) . .
N6 Tb1 N5 O10 -136.1(5) . .
N7 Tb1 N5 O10 -115.5(7) . .
O6 Tb1 N5 O9 -133.3(4) . .
O5 Tb1 N5 O9 -54.6(4) . .
O18 Tb1 N5 O9 149.2(4) . .
O10 Tb1 N5 O9 -177.2(7) . .
O13 Tb1 N5 O9 22.4(4) . .
O15 Tb1 N5 O9 93.8(5) . .
O12 Tb1 N5 O9 70.6(4) . .
O16 Tb1 N5 O9 -35.7(10) . .
N6 Tb1 N5 O9 46.6(4) . .
N7 Tb1 N5 O9 67.2(7) . .
O6 Tb1 N6 O14 -7(14) . .
O5 Tb1 N6 O14 -99(13) . .
O18 Tb1 N6 O14 85(13) . .
O10 Tb1 N6 O14 156(13) . .
O13 Tb1 N6 O14 -76(13) . .
O15 Tb1 N6 O14 25(13) . .
O12 Tb1 N6 O14 110(13) . .
O16 Tb1 N6 O14 -19(13) . .
O9 Tb1 N6 O14 -167(13) . .
N7 Tb1 N6 O14 0(13) . .
N5 Tb1 N6 O14 174(13) . .
O6 Tb1 N6 O13 69.2(14) . .
O5 Tb1 N6 O13 -22.7(4) . .
O18 Tb1 N6 O13 161.0(4) . .
O10 Tb1 N6 O13 -127.8(4) . .
O15 Tb1 N6 O13 100.6(4) . .
O12 Tb1 N6 O13 -174.2(6) . .
O16 Tb1 N6 O13 56.6(4) . .
O9 Tb1 N6 O13 -91.0(4) . .
N7 Tb1 N6 O13 76.1(4) . .
N5 Tb1 N6 O13 -110.3(4) . .
O6 Tb1 N6 O12 -116.6(12) . .
O5 Tb1 N6 O12 151.5(4) . .
O18 Tb1 N6 O12 -24.8(4) . .
O10 Tb1 N6 O12 46.3(4) . .
O13 Tb1 N6 O12 174.2(6) . .
O15 Tb1 N6 O12 -85.2(4) . .
O16 Tb1 N6 O12 -129.2(4) . .
O9 Tb1 N6 O12 83.1(4) . .
N7 Tb1 N6 O12 -109.7(4) . .
N5 Tb1 N6 O12 63.9(4) . .
O6 Tb1 N7 O16 52.9(5) . .
O5 Tb1 N7 O16 -27.4(5) . .
O18 Tb1 N7 O16 130.4(5) . .
O10 Tb1 N7 O16 138.2(5) . .
O13 Tb1 N7 O16 -99.8(5) . .
O15 Tb1 N7 O16 169.9(9) . .
O12 Tb1 N7 O16 -150.7(5) . .
O9 Tb1 N7 O16 -105.3(5) . .
N6 Tb1 N7 O16 -126.2(5) . .
N5 Tb1 N7 O16 -147.5(6) . .
O6 Tb1 N7 O17 -179(100) . .
O5 Tb1 N7 O17 101(5) . .
O18 Tb1 N7 O17 -101(5) . .
O10 Tb1 N7 O17 -94(5) . .
O13 Tb1 N7 O17 28(5) . .
O15 Tb1 N7 O17 -62(5) . .
O12 Tb1 N7 O17 -23(5) . .
O16 Tb1 N7 O17 128(5) . .
O9 Tb1 N7 O17 23(5) . .
N6 Tb1 N7 O17 2(5) . .
N5 Tb1 N7 O17 -19(5) . .
O6 Tb1 N7 O15 -117.0(6) . .
O5 Tb1 N7 O15 162.7(6) . .
O18 Tb1 N7 O15 -39.4(6) . .
O10 Tb1 N7 O15 -31.6(8) . .
O13 Tb1 N7 O15 90.3(6) . .
O12 Tb1 N7 O15 39.4(6) . .
O16 Tb1 N7 O15 -169.9(9) . .
O9 Tb1 N7 O15 84.8(7) . .
N6 Tb1 N7 O15 63.9(6) . .
N5 Tb1 N7 O15 42.7(9) . .
O6 Tb1 O5 C6 -118.7(18) . .
O18 Tb1 O5 C6 -135.0(18) . .
O10 Tb1 O5 C6 161.9(18) . .
O13 Tb1 O5 C6 44.1(18) . .
O15 Tb1 O5 C6 -15.0(19) . .
O12 Tb1 O5 C6 68.5(18) . .
O16 Tb1 O5 C6 -35.0(18) . .
O9 Tb1 O5 C6 119.5(18) . .
N6 Tb1 O5 C6 54.0(18) . .
N7 Tb1 O5 C6 -23.8(18) . .
N5 Tb1 O5 C6 140.8(18) . .
O5 Tb1 O6 C18 101.3(15) . .
O18 Tb1 O6 C18 -85.4(15) . .
O10 Tb1 O6 C18 -155.4(15) . .
O13 Tb1 O6 C18 64.8(16) . .
O15 Tb1 O6 C18 -22.1(15) . .
O12 Tb1 O6 C18 -93.9(15) . .
O16 Tb1 O6 C18 20.7(15) . .
O9 Tb1 O6 C18 167.2(14) . .
N6 Tb1 O6 C18 8(2) . .
N7 Tb1 O6 C18 1.3(15) . .
N5 Tb1 O6 C18 -172.5(15) . .
O11 N5 O9 Tb1 178.9(6) . .
O10 N5 O9 Tb1 -2.5(6) . .
O6 Tb1 O9 N5 53.2(4) . .
O5 Tb1 O9 N5 122.1(4) . .
O18 Tb1 O9 N5 -33.3(5) . .
O10 Tb1 O9 N5 1.5(4) . .
O13 Tb1 O9 N5 -156.6(4) . .
O15 Tb1 O9 N5 -114.3(4) . .
O12 Tb1 O9 N5 -101.7(4) . .
O16 Tb1 O9 N5 167.2(4) . .
N6 Tb1 O9 N5 -129.5(4) . .
N7 Tb1 O9 N5 -151.2(4) . .
O11 N5 O10 Tb1 -178.8(6) . .
O9 N5 O10 Tb1 2.6(6) . .
O6 Tb1 O10 N5 -136.4(5) . .
O5 Tb1 O10 N5 -59.1(5) . .
O18 Tb1 O10 N5 143.6(5) . .
O13 Tb1 O10 N5 22.5(5) . .
O15 Tb1 O10 N5 117.3(5) . .
O12 Tb1 O10 N5 64.3(4) . .
O16 Tb1 O10 N5 -150.2(6) . .
O9 Tb1 O10 N5 -1.5(4) . .
N6 Tb1 O10 N5 45.7(5) . .
N7 Tb1 O10 N5 135.2(5) . .
O14 N6 O12 Tb1 -177.2(6) . .
O13 N6 O12 Tb1 5.5(6) . .
O6 Tb1 O12 N6 163.8(4) . .
O5 Tb1 O12 N6 -34.1(4) . .
O18 Tb1 O12 N6 155.3(4) . .
O10 Tb1 O12 N6 -135.6(4) . .
O13 Tb1 O12 N6 -3.2(3) . .
O15 Tb1 O12 N6 83.4(4) . .
O16 Tb1 O12 N6 54.2(4) . .
O9 Tb1 O12 N6 -87.1(4) . .
N7 Tb1 O12 N6 66.3(4) . .
N5 Tb1 O12 N6 -112.6(4) . .
O14 N6 O13 Tb1 177.1(5) . .
O12 N6 O13 Tb1 -5.6(6) . .
O6 Tb1 O13 N6 -166.0(3) . .
O5 Tb1 O13 N6 157.2(4) . .
O18 Tb1 O13 N6 -23.3(5) . .
O10 Tb1 O13 N6 61.1(4) . .
O15 Tb1 O13 N6 -70.1(4) . .
O12 Tb1 O13 N6 3.3(3) . .
O16 Tb1 O13 N6 -121.0(4) . .
O9 Tb1 O13 N6 80.2(4) . .
N7 Tb1 O13 N6 -96.4(4) . .
N5 Tb1 O13 N6 70.4(4) . .
O16 N7 O15 Tb1 -9.5(8) . .
O17 N7 O15 Tb1 172.6(7) . .
O6 Tb1 O15 N7 68.0(6) . .
O5 Tb1 O15 N7 -20.8(7) . .
O18 Tb1 O15 N7 137.2(6) . .
O10 Tb1 O15 N7 163.4(5) . .
O13 Tb1 O15 N7 -81.6(6) . .
O12 Tb1 O15 N7 -136.5(6) . .
O16 Tb1 O15 N7 5.5(5) . .
O9 Tb1 O15 N7 -123.8(5) . .
N6 Tb1 O15 N7 -108.1(6) . .
N5 Tb1 O15 N7 -161.1(4) . .
O17 N7 O16 Tb1 -172.9(8) . .
O15 N7 O16 Tb1 9.4(8) . .
O6 Tb1 O16 N7 -126.9(5) . .
O5 Tb1 O16 N7 152.6(5) . .
O18 Tb1 O16 N7 -51.6(5) . .
O10 Tb1 O16 N7 -113.1(8) . .
O13 Tb1 O16 N7 73.4(5) . .
O15 Tb1 O16 N7 -5.7(5) . .
O12 Tb1 O16 N7 30.7(5) . .
O9 Tb1 O16 N7 108.8(5) . .
N6 Tb1 O16 N7 51.5(5) . .
N5 Tb1 O16 N7 133.5(8) . .
O6 Tb1 O18 C54 32.1(13) . .
O5 Tb1 O18 C54 48.5(15) . .
O10 Tb1 O18 C54 118.1(13) . .
O13 Tb1 O18 C54 -130.4(12) . .
O15 Tb1 O18 C54 -82.0(13) . .
O12 Tb1 O18 C54 -151.4(13) . .
O16 Tb1 O18 C54 -46.4(13) . .
O9 Tb1 O18 C54 146.1(12) . .
N6 Tb1 O18 C54 -140.5(13) . .
N7 Tb1 O18 C54 -65.2(13) . .
N5 Tb1 O18 C54 132.5(13) . .
C8 O1 C1 C2 -172.1(4) . .
O1 C1 C2 C3 -51.6(5) . .
O1 C1 C2 C4 -171.1(4) . .
O1 C1 C2 C5 66.4(5) . .
C20 O2 C3 C2 -173.3(4) 2_666 .
C1 C2 C3 O2 -56.0(5) . .
C4 C2 C3 O2 65.7(5) . .
C5 C2 C3 O2 -173.2(4) . .
C32 O3 C4 C2 175.8(4) . .
C1 C2 C4 O3 -53.3(5) . .
C3 C2 C4 O3 -174.8(4) . .
C5 C2 C4 O3 66.4(5) . .
C44 O4 C5 C2 165.2(4) . .
C1 C2 C5 O4 -178.6(4) . .
C3 C2 C5 O4 -58.9(5) . .
C4 C2 C5 O4 59.4(5) . .
Tb1 O5 C6 N1 -143.5(15) . .
Tb1 O5 C6 C7 35(2) . .
C13 N1 C6 O5 4.1(8) . .
C13 N1 C6 C7 -174.8(5) . .
O5 C6 C7 C12 -48.4(7) . .
N1 C6 C7 C12 130.4(5) . .
O5 C6 C7 C8 132.2(5) . .
N1 C6 C7 C8 -48.9(7) . .
C1 O1 C8 C9 -4.7(7) . .
C1 O1 C8 C7 177.8(4) . .
C12 C7 C8 O1 175.6(5) . .
C6 C7 C8 O1 -5.1(7) . .
C12 C7 C8 C9 -2.0(8) . .
C6 C7 C8 C9 177.4(5) . .
O1 C8 C9 C10 -177.7(5) . .
C7 C8 C9 C10 -0.3(8) . .
C8 C9 C10 C11 2.0(9) . .
C9 C10 C11 C12 -1.4(9) . .
C10 C11 C12 C7 -1.0(9) . .
C8 C7 C12 C11 2.7(8) . .
C6 C7 C12 C11 -176.7(5) . .
C6 N1 C13 C14 -90.9(7) . .
N1 C13 C14 C15 -108.3(6) . .
N1 C13 C14 S1 76.5(6) . .
C17 S1 C14 C15 -0.9(5) . .
C17 S1 C14 C13 174.9(5) . .
C13 C14 C15 C16 -175.5(6) . .
S1 C14 C15 C16 0.1(7) . .
C14 C15 C16 C17 1.2(9) . .
C15 C16 C17 S1 -1.9(9) . .
C14 S1 C17 C16 1.7(6) . .
Tb1 O6 C18 N2 146.0(12) . .
Tb1 O6 C18 C19 -37.3(18) . .
C25 N2 C18 O6 2.2(10) . .
C25 N2 C18 C19 -174.6(6) . .
O6 C18 C19 C24 -33.3(8) . .
N2 C18 C19 C24 143.4(6) . .
O6 C18 C19 C20 143.3(6) . .
N2 C18 C19 C20 -39.9(8) . .
C24 C19 C20 O2 178.7(5) . 2_666
C18 C19 C20 O2 2.1(8) . 2_666
C24 C19 C20 C21 -0.2(8) . .
C18 C19 C20 C21 -176.8(5) . .
O2 C20 C21 C22 -178.7(5) 2_666 .
C19 C20 C21 C22 0.2(9) . .
C20 C21 C22 C23 -0.1(10) . .
C21 C22 C23 C24 0.1(10) . .
C22 C23 C24 C19 -0.1(10) . .
C20 C19 C24 C23 0.2(9) . .
C18 C19 C24 C23 177.0(6) . .
C18 N2 C25 C26 -143.8(6) . .
N2 C25 C26 C27 -103.5(7) . .
N2 C25 C26 S2 76.4(7) . .
C29 S2 C26 C27 0.9(5) . .
C29 S2 C26 C25 -179.0(5) . .
C25 C26 C27 C28 179.2(5) . .
S2 C26 C27 C28 -0.7(6) . .
C26 C27 C28 C29 0.1(8) . .
C27 C28 C29 S2 0.5(8) . .
C26 S2 C29 C28 -0.8(6) . .
C37 N3 C30 O7 3.0(8) . .
C37 N3 C30 C31 -179.5(4) . .
O7 C30 C31 C36 -4.0(7) . .
N3 C30 C31 C36 178.5(5) . .
O7 C30 C31 C32 175.4(5) . .
N3 C30 C31 C32 -2.1(8) . .
C4 O3 C32 C33 4.4(7) . .
C4 O3 C32 C31 -174.4(4) . .
C36 C31 C32 O3 179.9(4) . .
C30 C31 C32 O3 0.5(7) . .
C36 C31 C32 C33 1.1(7) . .
C30 C31 C32 C33 -178.3(5) . .
O3 C32 C33 C34 179.8(5) . .
C31 C32 C33 C34 -1.4(8) . .
C32 C33 C34 C35 1.2(9) . .
C33 C34 C35 C36 -0.6(9) . .
C34 C35 C36 C31 0.3(9) . .
C32 C31 C36 C35 -0.5(8) . .
C30 C31 C36 C35 179.0(5) . .
C30 N3 C37 C38 -88.5(6) . .
N3 C37 C38 C39 -112.9(7) . .
N3 C37 C38 S3 71.3(6) . .
C41 S3 C38 C39 -0.3(5) . .
C41 S3 C38 C37 176.2(5) . .
C37 C38 C39 C40 -175.5(6) . .
S3 C38 C39 C40 0.8(7) . .
C38 C39 C40 C41 -1.1(9) . .
C39 C40 C41 S3 0.9(8) . .
C38 S3 C41 C40 -0.4(6) . .
C49 N4 C42 O8 -2.7(10) . .
C49 N4 C42 C43 -179.4(5) . .
O8 C42 C43 C44 130.1(6) . .
N4 C42 C43 C44 -53.1(8) . .
O8 C42 C43 C48 -48.5(8) . .
N4 C42 C43 C48 128.4(6) . .
C5 O4 C44 C43 -167.3(4) . .
C5 O4 C44 C45 10.5(7) . .
C48 C43 C44 O4 175.5(5) . .
C42 C43 C44 O4 -3.1(8) . .
C48 C43 C44 C45 -2.4(8) . .
C42 C43 C44 C45 179.0(5) . .
O4 C44 C45 C46 -176.9(5) . .
C43 C44 C45 C46 0.9(8) . .
C44 C45 C46 C47 0.3(9) . .
C45 C46 C47 C48 0.2(10) . .
C46 C47 C48 C43 -1.8(10) . .
C44 C43 C48 C47 2.9(9) . .
C42 C43 C48 C47 -178.5(6) . .
C42 N4 C49 C50 -97.7(8) . .
N4 C49 C50 C51 -112.7(7) . .
N4 C49 C50 S4 68.0(7) . .
C53 S4 C50 C51 1.0(6) . .
C53 S4 C50 C49 -179.6(6) . .
C49 C50 C51 C52 178.7(7) . .
S4 C50 C51 C52 -1.9(7) . .
C50 C51 C52 C53 2.5(11) . .
C51 C52 C53 S4 -1.8(12) . .
C50 S4 C53 C52 0.4(8) . .
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 139043896
