#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036075.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_7036075
loop_
_publ_author_name
'Carter, Korey P.'
'Zulato, Cecília H F'
'Rodrigues, Emille M.'
'Pope, Simon J. A.'
'Sigoli, Fernando A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Controlling dimensionality via a dual ligand strategy in
 Ln-thiophene-2,5-dicarboxylic acid-terpyridine coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15843
_journal_page_last               15854
_journal_paper_doi               10.1039/c5dt02596f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H32 N6 O14 S3 Tb2'
_chemical_formula_weight         1330.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.097(10)
_cell_angle_beta                 99.868(11)
_cell_angle_gamma                99.041(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0115(8)
_cell_length_b                   14.3215(11)
_cell_length_c                   18.4709(15)
_cell_measurement_reflns_used    35563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.633
_cell_measurement_theta_min      4.643
_cell_volume                     2382.6(4)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.511
_diffrn_reflns_theta_min         1.210
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.749
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0335
_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)+(0.0355P)²+2.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10717
_reflns_number_total             13171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_database_code               7036075
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O3 O 0.9915(3) 0.26410(18) 0.18923(14) 0.0255(5) Uani 1 1 d . .
O4 O 0.8641(3) 0.11295(19) 0.10673(15) 0.0286(6) Uani 1 1 d . .
O12 O 1.1432(3) 0.10395(19) 0.13561(16) 0.0308(6) Uani 1 1 d . .
O9 O 0.6099(3) -0.08094(19) -0.44433(15) 0.0302(6) Uani 1 1 d . .
O10 O 0.6241(3) 0.0846(2) -0.41380(16) 0.0338(6) Uani 1 1 d . .
OW1 O 1.2143(3) 0.0961(2) -0.01202(18) 0.0383(7) Uani 1 1 d . .
C43 C 0.6385(3) 0.0087(3) -0.3957(2) 0.0192(7) Uani 1 1 d . .
C21 C 0.8962(4) 0.1857(3) 0.1733(2) 0.0220(7) Uani 1 1 d . .
C19 C 0.7207(5) 0.0997(3) 0.2306(3) 0.0391(10) Uani 1 1 d . .
H19 H 0.6889 0.0379 0.1872 0.047 Uiso 1 1 calc R U
C18 C 0.6721(5) 0.1219(4) 0.3005(3) 0.0432(11) Uani 1 1 d . .
H18 H 0.6056 0.0758 0.3085 0.052 Uiso 1 1 calc R U
OW2 O 0.8637(8) 0.0423(5) 0.4778(4) 0.193(4) Uani 1 1 d . .
C8 C 1.1386(5) 0.5954(3) 0.1295(3) 0.0455(12) Uani 1 1 d . .
H8 H 1.1555 0.6641 0.1367 0.055 Uiso 1 1 calc R U
C9 C 1.0066(5) 0.5347(3) 0.0956(3) 0.0420(11) Uani 1 1 d . .
H9 H 0.9337 0.5616 0.0792 0.050 Uiso 1 1 calc R U
C23 C 2.0221(5) 0.3055(4) -0.3096(3) 0.0492(12) Uani 1 1 d . .
H23 H 2.0876 0.2685 -0.3013 0.059 Uiso 1 1 calc R U
C25 C 1.9602(4) 0.4636(3) -0.2951(3) 0.0391(10) Uani 1 1 d . .
H25 H 1.9837 0.5346 -0.2762 0.047 Uiso 1 1 calc R U
C24 C 2.0573(5) 0.4101(4) -0.2799(3) 0.0508(13) Uani 1 1 d . .
H24 H 2.1469 0.4452 -0.2495 0.061 Uiso 1 1 calc R U
Tb1 Tb 1.04952(2) 0.19602(2) 0.05944(2) 0.01553(5) Uani 1 1 d . .
Tb2 Tb 1.53614(2) 0.20836(2) -0.44069(2) 0.01645(5) Uani 1 1 d . .
C29 C 1.6452(5) 0.6112(3) -0.3645(3) 0.0422(11) Uani 1 1 d . .
H29 H 1.6651 0.6805 -0.3554 0.051 Uiso 1 1 calc R U
S1 S 0.85212(10) 0.28260(7) 0.32221(5) 0.02665(19) Uani 1 1 d . .
S2 S 1.35154(10) 0.29538(7) -0.17378(5) 0.02639(19) Uani 1 1 d . .
S3 S 0.74165(11) -0.06419(7) -0.28041(5) 0.0281(2) Uani 1 1 d . .
O11 O 0.9057(3) 0.05788(19) -0.04978(14) 0.0281(6) Uani 1 1 d . .
N5 N 1.5874(3) 0.4035(2) -0.39511(17) 0.0218(6) Uani 1 1 d . .
N2 N 1.0879(3) 0.3907(2) 0.10559(17) 0.0204(6) Uani 1 1 d . .
O7 O 1.0995(3) 0.2390(2) -0.04574(15) 0.0320(6) Uani 1 1 d . .
N4 N 1.7872(3) 0.3058(2) -0.36640(18) 0.0257(6) Uani 1 1 d . .
C42 C 1.1960(4) 0.2899(3) -0.0643(2) 0.0236(7) Uani 1 1 d . .
N3 N 0.8319(3) 0.2634(2) 0.03250(18) 0.0257(6) Uani 1 1 d . .
N1 N 1.2965(3) 0.2999(2) 0.13442(18) 0.0259(6) Uani 1 1 d . .
N6 N 1.3292(3) 0.2818(2) -0.4699(2) 0.0302(7) Uani 1 1 d . .
C16 C 0.7093(4) 0.2715(3) 0.4357(2) 0.0321(9) Uani 1 1 d . .
O8 O 1.2678(3) 0.3763(2) -0.02386(16) 0.0330(6) Uani 1 1 d . .
O2 O 0.7664(3) 0.3625(2) 0.47208(18) 0.0420(7) Uani 1 1 d . .
C20 C 0.8205(4) 0.1798(3) 0.2340(2) 0.0245(7) Uani 1 1 d . .
C41 C 1.2204(4) 0.2361(3) -0.1443(2) 0.0254(8) Uani 1 1 d . .
C48 C 0.8597(3) -0.0112(2) -0.11789(19) 0.0174(6) Uani 1 1 d . .
C38 C 1.3164(4) 0.1940(3) -0.2632(2) 0.0256(8) Uani 1 1 d . .
C17 C 0.7331(4) 0.2183(3) 0.3552(2) 0.0301(8) Uani 1 1 d . .
C28 C 1.7498(5) 0.5665(3) -0.3421(3) 0.0370(10) Uani 1 1 d . .
H28 H 1.8397 0.6057 -0.3159 0.044 Uiso 1 1 calc R U
C37 C 1.3952(4) 0.1976(3) -0.3230(2) 0.0245(7) Uani 1 1 d . .
C5 C 1.3291(4) 0.4027(3) 0.1603(2) 0.0227(7) Uani 1 1 d . .
C47 C 0.8000(4) 0.0199(3) -0.18363(19) 0.0220(7) Uani 1 1 d . .
C31 C 1.4856(4) 0.4489(3) -0.4131(2) 0.0265(8) Uani 1 1 d . .
C32 C 1.3423(4) 0.3841(3) -0.4471(2) 0.0279(8) Uani 1 1 d . .
C40 C 1.1538(5) 0.1418(3) -0.2011(2) 0.0345(9) Uani 1 1 d . .
H40 H 1.0804 0.0983 -0.1955 0.041 Uiso 1 1 calc R U
C44 C 0.6976(4) 0.0294(3) -0.3118(2) 0.0244(7) Uani 1 1 d . .
C27 C 1.7178(4) 0.4617(3) -0.3597(2) 0.0247(7) Uani 1 1 d . .
C6 C 1.2170(4) 0.4516(3) 0.1394(2) 0.0240(7) Uani 1 1 d . .
C26 C 1.8258(4) 0.4089(3) -0.3395(2) 0.0259(8) Uani 1 1 d . .
C45 C 0.7266(5) 0.1213(3) -0.2487(2) 0.0356(10) Uani 1 1 d . .
H45 H 0.7095 0.1814 -0.2529 0.043 Uiso 1 1 calc R U
C11 C 0.8407(4) 0.3643(3) 0.0524(2) 0.0275(8) Uani 1 1 d . .
C46 C 0.7843(5) 0.1137(3) -0.1781(2) 0.0362(10) Uani 1 1 d . .
H46 H 0.8106 0.1695 -0.1299 0.043 Uiso 1 1 calc R U
C1 C 1.3964(4) 0.2534(3) 0.1518(3) 0.0361(9) Uani 1 1 d . .
H1 H 1.3746 0.1824 0.1333 0.043 Uiso 1 1 calc R U
C36 C 1.2003(4) 0.2205(3) -0.5008(3) 0.0433(11) Uani 1 1 d . .
H36 H 1.1912 0.1503 -0.5173 0.052 Uiso 1 1 calc R U
O1 O 1.6316(4) 0.2163(3) -0.54062(19) 0.0645(11) Uani 1 1 d . .
C30 C 1.5131(5) 0.5529(3) -0.3999(3) 0.0379(10) Uani 1 1 d . .
H30 H 1.4420 0.5821 -0.4151 0.046 Uiso 1 1 calc R U
C12 C 0.7225(5) 0.4029(4) 0.0436(3) 0.0437(11) Uani 1 1 d . .
H12 H 0.7314 0.4729 0.0574 0.052 Uiso 1 1 calc R U
C10 C 0.9831(4) 0.4319(3) 0.0858(2) 0.0257(8) Uani 1 1 d . .
C15 C 0.7042(4) 0.2007(3) 0.0041(3) 0.0366(9) Uani 1 1 d . .
H15 H 0.6971 0.1309 -0.0098 0.044 Uiso 1 1 calc R U
C22 C 1.8857(4) 0.2561(3) -0.3523(3) 0.0381(10) Uani 1 1 d . .
H22 H 1.8613 0.1850 -0.3722 0.046 Uiso 1 1 calc R U
C33 C 1.2257(5) 0.4238(3) -0.4551(3) 0.0423(11) Uani 1 1 d . .
H33 H 1.2357 0.4941 -0.4393 0.051 Uiso 1 1 calc R U
C4 C 1.4617(4) 0.4599(3) 0.2059(2) 0.0368(10) Uani 1 1 d . .
H4 H 1.4823 0.5309 0.2241 0.044 Uiso 1 1 calc R U
C7 C 1.2444(5) 0.5557(3) 0.1528(3) 0.0369(10) Uani 1 1 d . .
H7 H 1.3337 0.5969 0.1772 0.044 Uiso 1 1 calc R U
C39 C 1.2086(4) 0.1178(3) -0.2689(2) 0.0350(9) Uani 1 1 d . .
H39 H 1.1751 0.0567 -0.3129 0.042 Uiso 1 1 calc R U
O5 O 1.3556(3) 0.1275(2) -0.39148(15) 0.0339(6) Uani 1 1 d . .
C3 C 1.5619(5) 0.4098(4) 0.2235(3) 0.0462(12) Uani 1 1 d . .
H3 H 1.6508 0.4468 0.2540 0.055 Uiso 1 1 calc R U
C34 C 1.0946(5) 0.3593(4) -0.4865(3) 0.0513(13) Uani 1 1 d . .
H34 H 1.0160 0.3857 -0.4922 0.062 Uiso 1 1 calc R U
C2 C 1.5296(4) 0.3054(4) 0.1958(3) 0.0452(11) Uani 1 1 d . .
H2 H 1.5962 0.2703 0.2065 0.054 Uiso 1 1 calc R U
C14 C 0.5826(5) 0.2344(4) -0.0057(3) 0.0484(12) Uani 1 1 d . .
H14 H 0.4960 0.1884 -0.0256 0.058 Uiso 1 1 calc R U
C35 C 1.0817(5) 0.2564(4) -0.5092(3) 0.0484(12) Uani 1 1 d . .
H35 H 0.9943 0.2115 -0.5300 0.058 Uiso 1 1 calc R U
O6 O 1.4987(3) 0.27104(19) -0.30575(14) 0.0277(6) Uani 1 1 d . .
C13 C 0.5930(5) 0.3376(4) 0.0147(3) 0.0501(13) Uani 1 1 d . .
H13 H 0.5133 0.3627 0.0088 0.060 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'
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
_geom_angle_site_symmetry_3
C21 O3 Tb1 93.4(2) . .
C21 O4 Tb1 92.4(2) . .
C48 O12 Tb1 131.8(2) 2_755 .
C43 O9 Tb2 148.5(2) . 2_754
C43 O10 Tb2 163.4(3) . 1_455
O9 C43 O10 124.3(3) . .
O9 C43 C44 118.4(3) . .
O10 C43 C44 117.2(3) . .
O4 C21 O3 121.5(3) . .
O4 C21 C20 119.3(3) . .
O3 C21 C20 119.2(3) . .
O4 C21 Tb1 61.29(18) . .
O3 C21 Tb1 60.24(17) . .
C20 C21 Tb1 178.2(3) . .
C20 C19 C18 112.3(4) . .
C20 C19 H19 123.8 . .
C18 C19 H19 123.8 . .
C17 C18 C19 112.9(4) . .
C17 C18 H18 123.6 . .
C19 C18 H18 123.6 . .
C7 C8 C9 120.1(4) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 119.1(4) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C24 C23 C22 118.2(4) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C24 C25 C26 118.6(4) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C23 C24 C25 120.1(4) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
O11 Tb1 O7 78.60(9) . .
O11 Tb1 O12 98.95(9) . .
O7 Tb1 O12 135.95(10) . .
O11 Tb1 O3 123.77(9) . .
O7 Tb1 O3 143.32(9) . .
O12 Tb1 O3 73.92(9) . .
O11 Tb1 O4 72.33(9) . .
O7 Tb1 O4 144.83(9) . .
O12 Tb1 O4 69.27(9) . .
O3 Tb1 O4 52.66(8) . .
O11 Tb1 N1 147.78(10) . .
O7 Tb1 N1 85.08(10) . .
O12 Tb1 N1 74.05(9) . .
O3 Tb1 N1 85.22(9) . .
O4 Tb1 N1 129.80(9) . .
O11 Tb1 N3 78.12(9) . .
O7 Tb1 N3 83.54(10) . .
O12 Tb1 N3 139.62(10) . .
O3 Tb1 N3 74.81(9) . .
O4 Tb1 N3 71.60(10) . .
N1 Tb1 N3 127.63(10) . .
O11 Tb1 N2 134.52(9) . .
O7 Tb1 N2 73.19(9) . .
O12 Tb1 N2 126.10(9) . .
O3 Tb1 N2 70.79(8) . .
O4 Tb1 N2 114.79(9) . .
N1 Tb1 N2 63.73(9) . .
N3 Tb1 N2 64.03(10) . .
O11 Tb1 OW1 73.97(9) . .
O7 Tb1 OW1 66.15(9) . .
O12 Tb1 OW1 70.92(9) . .
O3 Tb1 OW1 142.84(9) . .
O4 Tb1 OW1 121.81(9) . .
N1 Tb1 OW1 74.04(9) . .
N3 Tb1 OW1 141.99(10) . .
N2 Tb1 OW1 122.75(9) . .
O11 Tb1 C21 98.15(10) . .
O7 Tb1 C21 155.20(10) . .
O12 Tb1 C21 68.79(10) . .
O3 Tb1 C21 26.40(9) . .
O4 Tb1 C21 26.27(9) . .
N1 Tb1 C21 107.85(10) . .
N3 Tb1 C21 71.79(10) . .
N2 Tb1 C21 93.26(9) . .
OW1 Tb1 C21 137.06(9) . .
O1 Tb2 O10 101.05(13) . 1_655
O1 Tb2 O9 74.17(11) . 2_754
O10 Tb2 O9 87.81(9) 1_655 2_754
O1 Tb2 O6 155.80(11) . .
O10 Tb2 O6 88.88(10) 1_655 .
O9 Tb2 O6 128.73(9) 2_754 .
O1 Tb2 O5 150.64(11) . .
O10 Tb2 O5 76.08(10) 1_655 .
O9 Tb2 O5 76.52(9) 2_754 .
O6 Tb2 O5 53.14(8) . .
O1 Tb2 N6 98.76(14) . .
O10 Tb2 N6 149.69(11) 1_655 .
O9 Tb2 N6 75.80(10) 2_754 .
O6 Tb2 N6 82.17(10) . .
O5 Tb2 N6 75.39(11) . .
O1 Tb2 N4 78.19(12) . .
O10 Tb2 N4 78.98(10) 1_655 .
O9 Tb2 N4 146.37(10) 2_754 .
O6 Tb2 N4 82.20(9) . .
O5 Tb2 N4 128.40(10) . .
N6 Tb2 N4 127.77(10) . .
O1 Tb2 N5 84.11(12) . .
O10 Tb2 N5 140.39(10) 1_655 .
O9 Tb2 N5 130.65(9) 2_754 .
O6 Tb2 N5 74.46(9) . .
O5 Tb2 N5 117.05(9) . .
N6 Tb2 N5 64.29(10) . .
N4 Tb2 N5 63.53(10) . .
O1 Tb2 C37 175.33(13) . .
O10 Tb2 C37 82.05(11) 1_655 .
O9 Tb2 C37 102.60(10) 2_754 .
O6 Tb2 C37 26.57(9) . .
O5 Tb2 C37 26.58(9) . .
N6 Tb2 C37 77.04(11) . .
N4 Tb2 C37 105.94(10) . .
N5 Tb2 C37 95.74(10) . .
C30 C29 C28 119.5(4) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C17 S1 C20 91.74(18) . .
C41 S2 C38 91.94(18) . .
C47 S3 C44 92.13(17) . .
C48 O11 Tb1 162.0(2) . .
C31 N5 C27 118.6(3) . .
C31 N5 Tb2 119.8(2) . .
C27 N5 Tb2 121.3(2) . .
C10 N2 C6 118.8(3) . .
C10 N2 Tb1 119.9(2) . .
C6 N2 Tb1 120.6(2) . .
C42 O7 Tb1 141.8(2) . .
C22 N4 C26 117.5(3) . .
C22 N4 Tb2 121.1(3) . .
C26 N4 Tb2 121.5(2) . .
O8 C42 O7 127.0(3) . .
O8 C42 C41 118.0(3) . .
O7 C42 C41 115.0(3) . .
C15 N3 C11 117.6(3) . .
C15 N3 Tb1 121.2(3) . .
C11 N3 Tb1 120.9(2) . .
C1 N1 C5 118.1(3) . .
C1 N1 Tb1 120.5(2) . .
C5 N1 Tb1 121.4(2) . .
C36 N6 C32 118.1(3) . .
C36 N6 Tb2 120.1(3) . .
C32 N6 Tb2 121.3(2) . .
O2 C16 O1 126.4(4) . 1_456
O2 C16 C17 118.4(4) . .
O1 C16 C17 115.2(4) 1_456 .
C19 C20 C21 128.4(3) . .
C19 C20 S1 111.4(3) . .
C21 C20 S1 120.2(3) . .
C40 C41 C42 129.7(3) . .
C40 C41 S2 111.4(3) . .
C42 C41 S2 118.9(3) . .
O12 C48 O11 126.0(3) 2_755 .
O12 C48 C47 116.9(3) 2_755 .
O11 C48 C47 117.1(3) . .
C39 C38 C37 128.2(3) . .
C39 C38 S2 111.1(3) . .
C37 C38 S2 120.6(3) . .
C18 C17 C16 129.5(4) . .
C18 C17 S1 111.7(3) . .
C16 C17 S1 118.8(3) . .
C29 C28 C27 118.8(4) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
O6 C37 O5 121.3(3) . .
O6 C37 C38 119.9(3) . .
O5 C37 C38 118.8(3) . .
O6 C37 Tb2 60.58(18) . .
O5 C37 Tb2 60.73(18) . .
C38 C37 Tb2 177.2(3) . .
N1 C5 C4 121.3(4) . .
N1 C5 C6 116.8(3) . .
C4 C5 C6 121.9(3) . .
C46 C47 C48 127.5(3) . .
C46 C47 S3 109.9(3) . .
C48 C47 S3 122.6(3) . .
N5 C31 C30 121.8(4) . .
N5 C31 C32 117.2(3) . .
C30 C31 C32 121.0(4) . .
N6 C32 C33 120.6(4) . .
N6 C32 C31 116.5(3) . .
C33 C32 C31 122.9(4) . .
C41 C40 C39 112.6(4) . .
C41 C40 H40 123.7 . .
C39 C40 H40 123.7 . .
C45 C44 C43 127.1(3) . .
C45 C44 S3 110.6(3) . .
C43 C44 S3 122.2(3) . .
N5 C27 C28 121.9(4) . .
N5 C27 C26 116.8(3) . .
C28 C27 C26 121.3(4) . .
N2 C6 C7 121.7(4) . .
N2 C6 C5 116.8(3) . .
C7 C6 C5 121.5(3) . .
N4 C26 C25 122.2(4) . .
N4 C26 C27 116.6(3) . .
C25 C26 C27 121.2(4) . .
C44 C45 C46 111.8(3) . .
C44 C45 H45 124.1 . .
C46 C45 H45 124.1 . .
N3 C11 C12 121.7(4) . .
N3 C11 C10 116.3(3) . .
C12 C11 C10 121.9(4) . .
C47 C46 C45 115.5(4) . .
C47 C46 H46 122.2 . .
C45 C46 H46 122.2 . .
N1 C1 C2 123.4(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
N6 C36 C35 123.4(4) . .
N6 C36 H36 118.3 . .
C35 C36 H36 118.3 . .
C16 O1 Tb2 146.1(3) 1_654 .
C29 C30 C31 119.2(4) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N2 C10 C9 121.3(4) . .
N2 C10 C11 117.7(3) . .
C9 C10 C11 121.0(4) . .
N3 C15 C14 123.5(4) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N4 C22 C23 123.4(4) . .
N4 C22 H22 118.3 . .
C23 C22 H22 118.3 . .
C34 C33 C32 120.1(4) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C3 C4 C5 119.2(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C8 C7 C6 118.8(4) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C38 C39 C40 113.0(4) . .
C38 C39 H39 123.5 . .
C40 C39 H39 123.5 . .
C37 O5 Tb2 92.7(2) . .
C2 C3 C4 119.5(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C35 C34 C33 119.2(4) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C13 C14 C15 118.3(4) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C34 C35 C36 118.6(4) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C37 O6 Tb2 92.8(2) . .
C12 C13 C14 119.1(4) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C21 1.264(4) .
O3 Tb1 2.467(2) .
O4 C21 1.257(4) .
O4 Tb1 2.490(2) .
O12 C48 1.248(4) 2_755
O12 Tb1 2.410(2) .
O9 C43 1.242(4) .
O9 Tb2 2.326(2) 2_754
O10 C43 1.264(4) .
O10 Tb2 2.260(3) 1_455
OW1 Tb1 2.589(3) .
C43 C44 1.468(5) .
C21 C20 1.474(5) .
C21 Tb1 2.837(3) .
C19 C20 1.374(5) .
C19 C18 1.409(5) .
C19 H19 0.9300 .
C18 C17 1.365(6) .
C18 H18 0.9300 .
C8 C7 1.354(6) .
C8 C9 1.369(7) .
C8 H8 0.9300 .
C9 C10 1.396(5) .
C9 H9 0.9300 .
C23 C24 1.368(7) .
C23 C22 1.390(6) .
C23 H23 0.9300 .
C25 C24 1.378(7) .
C25 C26 1.394(5) .
C25 H25 0.9300 .
C24 H24 0.9300 .
Tb1 O11 2.329(2) .
Tb1 O7 2.337(2) .
Tb1 N1 2.549(3) .
Tb1 N3 2.558(3) .
Tb1 N2 2.562(3) .
Tb2 O1 2.247(3) .
Tb2 O10 2.260(3) 1_655
Tb2 O9 2.326(3) 2_754
Tb2 O6 2.459(2) .
Tb2 O5 2.462(3) .
Tb2 N6 2.526(3) .
Tb2 N4 2.559(3) .
Tb2 N5 2.563(3) .
Tb2 C37 2.820(3) .
C29 C30 1.362(6) .
C29 C28 1.387(6) .
C29 H29 0.9300 .
S1 C17 1.711(4) .
S1 C20 1.718(4) .
S2 C41 1.718(4) .
S2 C38 1.718(4) .
S3 C47 1.711(3) .
S3 C44 1.720(3) .
O11 C48 1.256(4) .
N5 C31 1.346(5) .
N5 C27 1.348(5) .
N2 C10 1.340(4) .
N2 C6 1.348(4) .
O7 C42 1.282(4) .
N4 C22 1.343(5) .
N4 C26 1.352(5) .
C42 O8 1.228(4) .
C42 C41 1.497(5) .
N3 C15 1.342(5) .
N3 C11 1.346(5) .
N1 C1 1.339(5) .
N1 C5 1.346(4) .
N6 C36 1.345(5) .
N6 C32 1.355(5) .
C16 O2 1.229(5) .
C16 O1 1.258(5) 1_456
C16 C17 1.499(5) .
C41 C40 1.368(5) .
C48 O12 1.248(4) 2_755
C48 C47 1.496(4) .
C38 C39 1.371(5) .
C38 C37 1.474(5) .
C28 C27 1.392(5) .
C28 H28 0.9300 .
C37 O6 1.263(4) .
C37 O5 1.263(4) .
C5 C4 1.394(5) .
C5 C6 1.478(5) .
C47 C46 1.348(5) .
C31 C30 1.398(5) .
C31 C32 1.479(5) .
C32 C33 1.384(5) .
C40 C39 1.410(5) .
C40 H40 0.9300 .
C44 C45 1.374(5) .
C27 C26 1.481(5) .
C6 C7 1.398(5) .
C45 C46 1.380(5) .
C45 H45 0.9300 .
C11 C12 1.391(5) .
C11 C10 1.485(5) .
C46 H46 0.9300 .
C1 C2 1.377(6) .
C1 H1 0.9300 .
C36 C35 1.371(6) .
C36 H36 0.9300 .
O1 C16 1.257(5) 1_654
C30 H30 0.9300 .
C12 C13 1.371(7) .
C12 H12 0.9300 .
C15 C14 1.385(6) .
C15 H15 0.9300 .
C22 H22 0.9300 .
C33 C34 1.379(7) .
C33 H33 0.9300 .
C4 C3 1.378(6) .
C4 H4 0.9300 .
C7 H7 0.9300 .
C39 H39 0.9300 .
C3 C2 1.367(7) .
C3 H3 0.9300 .
C34 C35 1.365(7) .
C34 H34 0.9300 .
C2 H2 0.9300 .
C14 C13 1.376(7) .
C14 H14 0.9300 .
C35 H35 0.9300 .
C13 H13 0.9300 .
