#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506213.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_4506213
loop_
_publ_author_name
'Zheng, Zhen Nu'
'Jang, Young Ok'
'Lee, Soon W.'
_publ_section_title
;
 4f-Block Metal Complexes as Secondary Building Units in Preparing 4d--4f
 Coordination Polymers: Preparation, Structures, and Luminescent
 Properties of [Ln2L6(H2O)4]·{[Ln2L4(H2O)6](NO3)2} and
 {[AgLnL2(H2O)3](NO3)2(H2O)4} (L = 3-Pyridinepropinoate, Ln = Eu, Tb, Nd)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3045
_journal_paper_doi               10.1021/cg300256k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'C48 H56 N6 O16 Tb2, C32 H48 N4 O16 Tb2, 2(N O3)'
_chemical_formula_sum            'C80 H104 N12 O38 Tb4'
_chemical_formula_weight         2477.43
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.5870(10)
_cell_angle_beta                 101.6090(10)
_cell_angle_gamma                98.5590(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8824(8)
_cell_length_b                   15.1316(4)
_cell_length_c                   16.2650(4)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.39
_cell_volume                     2438.29(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69723
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11782
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+1.9087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                10366
_reflns_number_total             11782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300256k_si_002.cif
_cod_data_source_block           tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               4506213
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.085367(10) 0.614821(8) 0.479537(8) 0.02241(4) Uani 1 1 d . . .
Tb2 Tb 0.087296(10) 0.432191(10) 0.072564(8) 0.02764(4) Uani 1 1 d . . .
O1 O 0.15719(18) 0.67645(15) 0.38255(14) 0.0341(4) Uani 1 1 d . . .
O2 O 0.03466(18) 0.75425(15) 0.45401(14) 0.0356(4) Uani 1 1 d . . .
O3 O 0.13219(16) 0.45579(13) 0.37132(13) 0.0296(4) Uani 1 1 d . . .
O4 O 0.28528(17) 0.58283(15) 0.48722(15) 0.0413(5) Uani 1 1 d . . .
O5 O -0.09528(16) 0.46444(13) 0.42194(12) 0.0289(4) Uani 1 1 d . . .
O6 O -0.08754(16) 0.52865(14) 0.32720(13) 0.0318(4) Uani 1 1 d . . .
O7 O -0.0397(2) 0.68519(17) 0.57346(17) 0.0395(5) Uani 1 1 d . . .
O8 O 0.2256(2) 0.76095(18) 0.61277(18) 0.0394(5) Uani 1 1 d . . .
O9 O -0.09817(18) 0.42086(16) -0.05230(15) 0.0394(4) Uani 1 1 d . . .
O10 O -0.09656(19) 0.29083(17) -0.02881(17) 0.0469(5) Uani 1 1 d . . .
O11 O 0.13415(16) 0.37261(15) -0.08238(13) 0.0326(4) Uani 1 1 d . . .
O12 O 0.28730(17) 0.46179(16) 0.05077(13) 0.0368(4) Uani 1 1 d . . .
O13 O 0.0265(2) 0.3696(2) 0.17435(17) 0.0416(5) Uani 1 1 d . . .
O14 O -0.0284(2) 0.5314(2) 0.16438(16) 0.0431(5) Uani 1 1 d . . .
O15 O 0.1565(3) 0.2865(2) 0.0467(2) 0.0509(6) Uani 1 1 d . . .
O16 O 0.22250(19) 0.54507(18) 0.22969(15) 0.0381(5) Uani 1 1 d . . .
N1 N 0.0673(3) 1.1171(2) 0.3447(2) 0.0513(7) Uani 1 1 d . . .
N2 N 0.5368(2) 0.2063(2) 0.3135(2) 0.0498(7) Uani 1 1 d . . .
N3 N -0.6265(2) 0.2537(2) 0.0423(2) 0.0503(7) Uani 1 1 d . . .
N4 N -0.6586(4) 0.0878(5) -0.2733(6) 0.128(2) Uani 1 1 d . . .
N5 N 0.5357(2) 0.3738(2) -0.2975(2) 0.0522(7) Uani 1 1 d . . .
C1 C 0.0982(2) 0.7433(2) 0.39966(19) 0.0300(5) Uani 1 1 d . . .
C2 C 0.1055(3) 0.8083(2) 0.3522(2) 0.0436(7) Uani 1 1 d . . .
H2A H 0.1888 0.8449 0.3702 0.052 Uiso 1 1 calc R . .
H2B H 0.0775 0.7624 0.2820 0.052 Uiso 1 1 calc R . .
C3 C 0.0348(3) 0.8860(2) 0.3791(2) 0.0400(6) Uani 1 1 d . . .
H3A H 0.0641 0.9329 0.4491 0.048 Uiso 1 1 calc R . .
H3B H -0.0481 0.8496 0.3625 0.048 Uiso 1 1 calc R . .
C4 C 0.0403(3) 0.9493(2) 0.3296(2) 0.0375(6) Uani 1 1 d . . .
C5 C 0.0623(3) 1.0555(2) 0.3824(2) 0.0443(7) Uani 1 1 d . . .
H5 H 0.0747 1.0864 0.4492 0.053 Uiso 1 1 calc R . .
C6 C 0.0498(4) 1.0714(3) 0.2488(3) 0.0564(9) Uani 1 1 d . . .
H6 H 0.0542 1.1127 0.2208 0.068 Uiso 1 1 calc R . .
C7 C 0.0257(4) 0.9662(3) 0.1899(3) 0.0666(11) Uani 1 1 d . . .
H7 H 0.0139 0.9370 0.1234 0.080 Uiso 1 1 calc R . .
C8 C 0.0194(4) 0.9040(3) 0.2306(2) 0.0541(9) Uani 1 1 d . . .
H8 H 0.0011 0.8323 0.1915 0.065 Uiso 1 1 calc R . .
C9 C 0.2440(2) 0.4925(2) 0.4167(2) 0.0319(5) Uani 1 1 d . . .
C10 C 0.3274(3) 0.4255(3) 0.3881(3) 0.0620(10) Uani 1 1 d . . .
H10A H 0.3934 0.4639 0.3803 0.074 Uiso 1 1 calc R . .
H10B H 0.3603 0.4162 0.4422 0.074 Uiso 1 1 calc R . .
C11 C 0.2815(4) 0.3268(4) 0.3035(4) 0.109(2) Uani 1 1 d . . .
H11A H 0.2598 0.3372 0.2485 0.130 Uiso 1 1 calc R . .
H11B H 0.2078 0.2932 0.3069 0.130 Uiso 1 1 calc R . .
C12 C 0.3555(3) 0.2511(2) 0.2795(2) 0.0488(8) Uani 1 1 d . . .
C13 C 0.4709(3) 0.2720(2) 0.3356(2) 0.0478(8) Uani 1 1 d . . .
H13 H 0.5042 0.3365 0.3925 0.057 Uiso 1 1 calc R . .
C14 C 0.4874(3) 0.1144(3) 0.2337(3) 0.0612(10) Uani 1 1 d . . .
H14 H 0.5316 0.0663 0.2182 0.073 Uiso 1 1 calc R . .
C15 C 0.3749(4) 0.0864(3) 0.1727(3) 0.0689(12) Uani 1 1 d . . .
H15 H 0.3443 0.0216 0.1160 0.083 Uiso 1 1 calc R . .
C16 C 0.3073(3) 0.1559(3) 0.1967(3) 0.0540(9) Uani 1 1 d . . .
H16 H 0.2298 0.1382 0.1569 0.065 Uiso 1 1 calc R . .
C17 C -0.1415(2) 0.46409(19) 0.34372(18) 0.0274(5) Uani 1 1 d . . .
C18 C -0.2578(3) 0.3863(3) 0.2749(2) 0.0456(7) Uani 1 1 d . . .
H18A H -0.3191 0.4013 0.3067 0.055 Uiso 1 1 calc R . .
H18B H -0.2517 0.3181 0.2616 0.055 Uiso 1 1 calc R . .
C19 C -0.2976(3) 0.3831(3) 0.1787(2) 0.0516(8) Uani 1 1 d . . .
H19A H -0.3075 0.4502 0.1912 0.062 Uiso 1 1 calc R . .
H19B H -0.2356 0.3701 0.1474 0.062 Uiso 1 1 calc R . .
C20 C -0.4136(3) 0.3003(2) 0.1104(2) 0.0414(7) Uani 1 1 d . . .
C21 C -0.5217(3) 0.3235(3) 0.1006(2) 0.0474(7) Uani 1 1 d . . .
H21 H -0.5214 0.3924 0.1371 0.057 Uiso 1 1 calc R . .
C22 C -0.6271(3) 0.1556(3) -0.0090(3) 0.0579(9) Uani 1 1 d . . .
H22 H -0.6995 0.1060 -0.0505 0.069 Uiso 1 1 calc R . .
C23 C -0.5252(4) 0.1246(3) -0.0034(3) 0.0678(11) Uani 1 1 d . . .
H23 H -0.5289 0.0547 -0.0397 0.081 Uiso 1 1 calc R . .
C24 C -0.4173(3) 0.1966(3) 0.0559(3) 0.0599(9) Uani 1 1 d . . .
H24 H -0.3473 0.1762 0.0596 0.072 Uiso 1 1 calc R . .
C25 C -0.1497(2) 0.3314(2) -0.0701(2) 0.0350(6) Uani 1 1 d . . .
C26 C -0.2729(3) 0.2798(3) -0.1398(3) 0.0726(12) Uani 1 1 d . . .
H26A H -0.3271 0.3145 -0.1080 0.087 Uiso 1 1 calc R . .
H26B H -0.2753 0.2895 -0.1949 0.087 Uiso 1 1 calc R . .
C27 C -0.3173(5) 0.1690(4) -0.1766(4) 0.0926(16) Uani 1 1 d . . .
H27A H -0.3161 0.1582 -0.1222 0.111 Uiso 1 1 calc R . .
H27B H -0.2645 0.1332 -0.2095 0.111 Uiso 1 1 calc R . .
C28 C -0.4469(5) 0.1218(5) -0.2488(4) 0.105(2) Uani 1 1 d . . .
C29 C -0.5449(5) 0.1371(5) -0.2183(5) 0.0949(16) Uani 1 1 d . . .
H29 H -0.5311 0.1863 -0.1533 0.114 Uiso 1 1 calc R . .
C30 C -0.6758(10) 0.0259(9) -0.3632(8) 0.183(5) Uani 1 1 d . . .
H30 H -0.7535 -0.0146 -0.4019 0.219 Uiso 1 1 calc R . .
C31 C -0.5933(10) 0.0156(12) -0.4044(6) 0.254(9) Uani 1 1 d . . .
H31 H -0.6101 -0.0265 -0.4714 0.305 Uiso 1 1 calc R . .
C32 C -0.4787(9) 0.0705(10) -0.3434(7) 0.248(8) Uani 1 1 d . . .
H32 H -0.4188 0.0710 -0.3723 0.297 Uiso 1 1 calc R . .
C33 C 0.2456(2) 0.4136(2) -0.04019(19) 0.0299(5) Uani 1 1 d . . .
C34 C 0.3299(2) 0.4067(2) -0.1000(2) 0.0387(6) Uani 1 1 d . . .
H34A H 0.3927 0.3795 -0.0808 0.046 Uiso 1 1 calc R . .
H34B H 0.3672 0.4762 -0.0851 0.046 Uiso 1 1 calc R . .
C35 C 0.2697(3) 0.3387(3) -0.2096(2) 0.0443(7) Uani 1 1 d . . .
H35A H 0.2401 0.2679 -0.2246 0.053 Uiso 1 1 calc R . .
H35B H 0.2009 0.3611 -0.2269 0.053 Uiso 1 1 calc R . .
C36 C 0.3453(2) 0.3378(2) -0.2735(2) 0.0373(6) Uani 1 1 d . . .
C37 C 0.4686(3) 0.3767(3) -0.2400(2) 0.0422(7) Uani 1 1 d . . .
H37 H 0.5069 0.4065 -0.1737 0.051 Uiso 1 1 calc R . .
C38 C 0.4809(3) 0.3289(4) -0.3928(3) 0.0686(12) Uani 1 1 d . . .
H38 H 0.5271 0.3235 -0.4338 0.082 Uiso 1 1 calc R . .
C39 C 0.3598(4) 0.2905(4) -0.4323(3) 0.0756(14) Uani 1 1 d . . .
H39 H 0.3241 0.2613 -0.4989 0.091 Uiso 1 1 calc R . .
C40 C 0.2905(3) 0.2954(3) -0.3725(2) 0.0567(9) Uani 1 1 d . . .
H40 H 0.2077 0.2705 -0.3983 0.068 Uiso 1 1 calc R . .
N6 N 0.0834(4) 0.8810(4) -0.0773(4) 0.0596(13) Uani 0.58 1 d PDU A -1
O17 O -0.0220(3) 0.8770(2) -0.0571(2) 0.0329(7) Uani 0.58 1 d PDU A -1
O18 O 0.1582(6) 0.9684(5) -0.0448(6) 0.105(3) Uani 0.58 1 d PDU A -1
O19 O 0.1142(5) 0.8043(4) -0.1388(7) 0.102(2) Uani 0.58 1 d PDU A -1
N6A N 0.1852(4) 0.8716(4) -0.1551(3) 0.0386(12) Uani 0.42 1 d PDU B -2
O17A O 0.2392(4) 0.9118(4) -0.2013(4) 0.072(2) Uani 0.42 1 d PDU B -2
O18A O 0.1962(6) 0.9258(6) -0.0641(4) 0.0615(19) Uani 0.42 1 d PDU B -2
O19A O 0.1153(6) 0.7787(4) -0.2059(4) 0.0531(15) Uani 0.42 1 d PDU B -2
H1O H -0.049(3) 0.744(3) 0.598(3) 0.057(11) Uiso 1 1 d . . .
H2O H -0.050(3) 0.664(3) 0.607(3) 0.050(11) Uiso 1 1 d . . .
H3O H 0.297(4) 0.766(3) 0.623(3) 0.053(11) Uiso 1 1 d . . .
H4O H 0.215(3) 0.797(3) 0.652(3) 0.035(10) Uiso 1 1 d . . .
H5O H -0.008(4) 0.318(3) 0.161(3) 0.054(13) Uiso 1 1 d . . .
H6O H 0.062(4) 0.393(3) 0.235(3) 0.064(12) Uiso 1 1 d . . .
H7O H -0.052(3) 0.524(3) 0.201(3) 0.043(10) Uiso 1 1 d . . .
H8O H -0.063(3) 0.568(3) 0.149(3) 0.045(9) Uiso 1 1 d . . .
H9O H 0.218(4) 0.279(3) 0.041(3) 0.049(11) Uiso 1 1 d . . .
H10O H 0.127(3) 0.246(3) 0.052(3) 0.047(11) Uiso 1 1 d . . .
H11O H 0.199(3) 0.585(3) 0.268(3) 0.042(10) Uiso 1 1 d . . .
H12O H 0.300(4) 0.572(3) 0.253(3) 0.064(12) Uiso 1 1 d . . .
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
O8 Tb1 O7 80.34(9) . .
O8 Tb1 O1 85.98(8) . .
O7 Tb1 O1 124.85(7) . .
O8 Tb1 O5 87.43(7) . 2_566
O7 Tb1 O5 77.62(7) . 2_566
O1 Tb1 O5 154.89(6) . 2_566
O8 Tb1 O3 124.43(8) . .
O7 Tb1 O3 146.23(7) . .
O1 Tb1 O3 83.03(6) . .
O5 Tb1 O3 80.83(6) 2_566 .
O8 Tb1 O2 78.43(7) . .
O7 Tb1 O2 71.51(7) . .
O1 Tb1 O2 53.41(6) . .
O5 Tb1 O2 147.71(6) 2_566 .
O3 Tb1 O2 130.97(6) . .
O8 Tb1 O4 72.02(8) . .
O7 Tb1 O4 144.22(8) . .
O1 Tb1 O4 76.06(7) . .
O5 Tb1 O4 78.86(7) 2_566 .
O3 Tb1 O4 52.45(6) . .
O2 Tb1 O4 122.56(7) . .
O8 Tb1 O6 151.97(7) . .
O7 Tb1 O6 90.47(7) . .
O1 Tb1 O6 77.64(6) . .
O5 Tb1 O6 116.58(6) 2_566 .
O3 Tb1 O6 76.32(6) . .
O2 Tb1 O6 73.54(6) . .
O4 Tb1 O6 124.28(6) . .
O8 Tb1 O5 146.06(8) . .
O7 Tb1 O5 74.23(7) . .
O1 Tb1 O5 127.10(6) . .
O5 Tb1 O5 65.60(7) 2_566 .
O3 Tb1 O5 73.29(6) . .
O2 Tb1 O5 113.23(6) . .
O4 Tb1 O5 118.88(6) . .
O6 Tb1 O5 51.32(5) . .
O8 Tb1 C1 81.55(8) . .
O7 Tb1 C1 97.90(8) . .
O1 Tb1 C1 27.00(7) . .
O5 Tb1 C1 168.69(7) 2_566 .
O3 Tb1 C1 107.54(7) . .
O2 Tb1 C1 26.41(7) . .
O4 Tb1 C1 99.98(8) . .
O6 Tb1 C1 73.51(7) . .
O5 Tb1 C1 123.56(7) . .
O8 Tb1 C9 97.87(9) . .
O7 Tb1 C9 155.82(8) . .
O1 Tb1 C9 78.74(7) . .
O5 Tb1 C9 78.21(7) 2_566 .
O3 Tb1 C9 26.57(7) . .
O2 Tb1 C9 132.08(7) . .
O4 Tb1 C9 25.88(7) . .
O6 Tb1 C9 100.98(7) . .
O5 Tb1 C9 96.34(7) . .
C1 Tb1 C9 105.72(8) . .
O8 Tb1 C17 161.77(8) . .
O7 Tb1 C17 81.64(8) . .
O1 Tb1 C17 102.14(7) . .
O5 Tb1 C17 91.44(6) 2_566 .
O3 Tb1 C17 73.19(6) . .
O2 Tb1 C17 93.21(7) . .
O4 Tb1 C17 125.58(7) . .
O6 Tb1 C17 25.31(6) . .
O5 Tb1 C17 26.01(6) . .
C1 Tb1 C17 98.23(7) . .
C9 Tb1 C17 99.71(7) . .
O16 Tb2 O15 95.69(9) . .
O16 Tb2 O9 87.26(7) . 2_565
O15 Tb2 O9 147.42(8) . 2_565
O16 Tb2 O14 75.28(8) . .
O15 Tb2 O14 138.98(9) . .
O9 Tb2 O14 73.13(8) 2_565 .
O16 Tb2 O13 74.64(8) . .
O15 Tb2 O13 71.13(9) . .
O9 Tb2 O13 139.97(8) 2_565 .
O14 Tb2 O13 67.88(8) . .
O16 Tb2 O10 147.17(8) . .
O15 Tb2 O10 78.49(9) . .
O9 Tb2 O10 115.03(7) 2_565 .
O14 Tb2 O10 87.99(8) . .
O13 Tb2 O10 72.91(8) . .
O16 Tb2 O11 126.22(7) . .
O15 Tb2 O11 74.86(8) . .
O9 Tb2 O11 77.31(6) 2_565 .
O14 Tb2 O11 142.38(7) . .
O13 Tb2 O11 141.81(8) . .
O10 Tb2 O11 83.86(7) . .
O16 Tb2 O12 73.96(7) . .
O15 Tb2 O12 71.74(9) . .
O9 Tb2 O12 78.03(7) 2_565 .
O14 Tb2 O12 138.38(8) . .
O13 Tb2 O12 127.80(7) . .
O10 Tb2 O12 131.88(7) . .
O11 Tb2 O12 52.59(6) . .
O16 Tb2 O9 142.08(7) . .
O15 Tb2 O9 121.93(9) . .
O9 Tb2 O9 64.12(8) 2_565 .
O14 Tb2 O9 72.95(7) . .
O13 Tb2 O9 110.94(7) . .
O10 Tb2 O9 50.91(7) . .
O11 Tb2 O9 73.47(6) . .
O12 Tb2 O9 119.53(6) . .
O16 Tb2 C33 99.92(8) . .
O15 Tb2 C33 71.40(8) . .
O9 Tb2 C33 76.12(7) 2_565 .
O14 Tb2 C33 149.04(8) . .
O13 Tb2 C33 141.32(8) . .
O10 Tb2 C33 108.43(8) . .
O11 Tb2 C33 26.47(7) . .
O12 Tb2 C33 26.12(7) . .
O9 Tb2 C33 96.78(7) . .
O16 Tb2 C25 154.03(8) . .
O15 Tb2 C25 100.39(9) . .
O9 Tb2 C25 89.99(8) 2_565 .
O14 Tb2 C25 79.21(8) . .
O13 Tb2 C25 91.40(8) . .
O10 Tb2 C25 25.05(7) . .
O11 Tb2 C25 78.02(7) . .
O12 Tb2 C25 130.55(7) . .
O9 Tb2 C25 25.87(7) . .
C33 Tb2 C25 104.46(8) . .
C1 O1 Tb1 94.18(15) . .
C1 O2 Tb1 91.82(15) . .
C9 O3 Tb1 93.56(15) . .
C9 O4 Tb1 93.38(16) . .
C17 O5 Tb1 151.28(16) . 2_566
C17 O5 Tb1 93.53(15) . .
Tb1 O5 Tb1 114.40(6) 2_566 .
C17 O6 Tb1 96.16(14) . .
Tb1 O7 H1O 130(3) . .
Tb1 O7 H2O 115(3) . .
H1O O7 H2O 108(4) . .
Tb1 O8 H3O 121(3) . .
Tb1 O8 H4O 127(3) . .
H3O O8 H4O 111(4) . .
C25 O9 Tb2 153.51(18) . 2_565
C25 O9 Tb2 90.60(16) . .
Tb2 O9 Tb2 115.88(8) 2_565 .
C25 O10 Tb2 98.91(18) . .
C33 O11 Tb2 93.30(15) . .
C33 O12 Tb2 93.15(15) . .
Tb2 O13 H5O 130(3) . .
Tb2 O13 H6O 127(3) . .
H5O O13 H6O 99(4) . .
Tb2 O14 H7O 126(3) . .
Tb2 O14 H8O 122(2) . .
H7O O14 H8O 110(4) . .
Tb2 O15 H9O 127(3) . .
Tb2 O15 H10O 123(3) . .
H9O O15 H10O 109(4) . .
Tb2 O16 H11O 117(3) . .
Tb2 O16 H12O 135(3) . .
H11O O16 H12O 103(4) . .
C5 N1 C6 116.9(3) . .
C14 N2 C13 117.3(3) . .
C22 N3 C21 117.8(3) . .
C30 N4 C29 116.1(8) . .
C38 N5 C37 118.0(3) . .
O2 C1 O1 120.6(2) . .
O2 C1 C2 120.5(2) . .
O1 C1 C2 118.9(2) . .
O2 C1 Tb1 61.77(13) . .
O1 C1 Tb1 58.82(12) . .
C2 C1 Tb1 177.27(19) . .
C3 C2 C1 114.5(2) . .
C3 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C2 C3 C4 114.3(2) . .
C2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C8 C4 C5 117.2(3) . .
C8 C4 C3 122.2(3) . .
C5 C4 C3 120.6(3) . .
N1 C5 C4 124.7(3) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
N1 C6 C7 122.7(3) . .
N1 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C6 C7 C8 119.2(3) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C4 C8 C7 119.3(3) . .
C4 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
O4 C9 O3 120.6(2) . .
O4 C9 C10 119.0(3) . .
O3 C9 C10 120.3(2) . .
O4 C9 Tb1 60.73(14) . .
O3 C9 Tb1 59.87(13) . .
C10 C9 Tb1 176.3(2) . .
C11 C10 C9 118.4(3) . .
C11 C10 H10A 107.7 . .
C9 C10 H10A 107.7 . .
C11 C10 H10B 107.7 . .
C9 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11A 107.2 . .
C12 C11 H11A 107.2 . .
C10 C11 H11B 107.2 . .
C12 C11 H11B 107.2 . .
H11A C11 H11B 106.8 . .
C16 C12 C13 117.3(3) . .
C16 C12 C11 118.5(3) . .
C13 C12 C11 124.1(3) . .
N2 C13 C12 124.1(3) . .
N2 C13 H13 117.9 . .
C12 C13 H13 117.9 . .
N2 C14 C15 123.3(3) . .
N2 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C14 C15 C16 118.7(3) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C12 C16 C15 119.2(3) . .
C12 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
O6 C17 O5 119.0(2) . .
O6 C17 C18 122.2(2) . .
O5 C17 C18 118.8(2) . .
O6 C17 Tb1 58.53(13) . .
O5 C17 Tb1 60.46(13) . .
C18 C17 Tb1 179.30(18) . .
C17 C18 C19 114.8(2) . .
C17 C18 H18A 108.6 . .
C19 C18 H18A 108.6 . .
C17 C18 H18B 108.6 . .
C19 C18 H18B 108.6 . .
H18A C18 H18B 107.5 . .
C20 C19 C18 112.6(3) . .
C20 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C21 C20 C24 116.4(3) . .
C21 C20 C19 121.8(3) . .
C24 C20 C19 121.8(3) . .
N3 C21 C20 124.3(3) . .
N3 C21 H21 117.8 . .
C20 C21 H21 117.8 . .
N3 C22 C23 122.4(3) . .
N3 C22 H22 118.8 . .
C23 C22 H22 118.8 . .
C22 C23 C24 119.8(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C20 119.3(3) . .
C23 C24 H24 120.3 . .
C20 C24 H24 120.3 . .
O10 C25 O9 119.5(3) . .
O10 C25 C26 122.8(3) . .
O9 C25 C26 117.7(3) . .
O10 C25 Tb2 56.05(14) . .
O9 C25 Tb2 63.52(14) . .
C26 C25 Tb2 177.5(3) . .
C27 C26 C25 115.7(4) . .
C27 C26 H26A 108.4 . .
C25 C26 H26A 108.4 . .
C27 C26 H26B 108.4 . .
C25 C26 H26B 108.4 . .
H26A C26 H26B 107.4 . .
C26 C27 C28 112.1(5) . .
C26 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
C26 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C32 C28 C29 109.9(7) . .
C32 C28 C27 127.3(7) . .
C29 C28 C27 122.6(5) . .
N4 C29 C28 125.9(6) . .
N4 C29 H29 117.0 . .
C28 C29 H29 117.0 . .
N4 C30 C31 124.5(8) . .
N4 C30 H30 117.8 . .
C31 C30 H30 117.8 . .
C30 C31 C32 115.9(9) . .
C30 C31 H31 122.1 . .
C32 C31 H31 122.1 . .
C28 C32 C31 125.5(9) . .
C28 C32 H32 117.2 . .
C31 C32 H32 117.2 . .
O12 C33 O11 121.0(2) . .
O12 C33 C34 119.1(2) . .
O11 C33 C34 119.9(2) . .
O12 C33 Tb2 60.74(13) . .
O11 C33 Tb2 60.23(13) . .
C34 C33 Tb2 178.30(19) . .
C33 C34 C35 114.0(2) . .
C33 C34 H34A 108.8 . .
C35 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
C35 C34 H34B 108.8 . .
H34A C34 H34B 107.6 . .
C36 C35 C34 116.7(2) . .
C36 C35 H35A 108.1 . .
C34 C35 H35A 108.1 . .
C36 C35 H35B 108.1 . .
C34 C35 H35B 108.1 . .
H35A C35 H35B 107.3 . .
C37 C36 C40 116.8(3) . .
C37 C36 C35 123.9(3) . .
C40 C36 C35 119.2(3) . .
N5 C37 C36 123.8(3) . .
N5 C37 H37 118.1 . .
C36 C37 H37 118.1 . .
N5 C38 C39 122.5(3) . .
N5 C38 H38 118.8 . .
C39 C38 H38 118.8 . .
C38 C39 C40 119.3(3) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C39 C40 C36 119.6(3) . .
C39 C40 H40 120.2 . .
C36 C40 H40 120.2 . .
O18 N6 O19 112.0(6) . .
O18 N6 O17 120.4(5) . .
O19 N6 O17 126.9(4) . .
O18A N6A O19A 119.5(6) . .
O18A N6A O17A 121.9(5) . .
O19A N6A O17A 118.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.318(2) .
Tb1 O7 2.356(2) .
Tb1 O1 2.3987(18) .
Tb1 O5 2.4013(16) 2_566
Tb1 O3 2.4633(17) .
Tb1 O2 2.4649(17) .
Tb1 O4 2.4842(19) .
Tb1 O6 2.4945(17) .
Tb1 O5 2.5348(18) .
Tb1 C1 2.796(2) .
Tb1 C9 2.843(3) .
Tb1 C17 2.908(3) .
Tb2 O16 2.349(2) .
Tb2 O15 2.352(2) .
Tb2 O9 2.383(2) 2_565
Tb2 O14 2.395(2) .
Tb2 O13 2.427(2) .
Tb2 O10 2.441(2) .
Tb2 O11 2.4665(17) .
Tb2 O12 2.4786(19) .
Tb2 O9 2.603(2) .
Tb2 C33 2.837(3) .
Tb2 C25 2.908(3) .
O1 C1 1.273(3) .
O2 C1 1.245(3) .
O3 C9 1.274(3) .
O4 C9 1.243(3) .
O5 C17 1.278(3) .
O5 Tb1 2.4013(16) 2_566
O6 C17 1.251(3) .
O7 H1O 0.83(4) .
O7 H2O 0.77(4) .
O8 H3O 0.82(4) .
O8 H4O 0.67(4) .
O9 C25 1.269(3) .
O9 Tb2 2.383(2) 2_565
O10 C25 1.246(3) .
O11 C33 1.267(3) .
O12 C33 1.251(3) .
O13 H5O 0.74(4) .
O13 H6O 0.86(4) .
O14 H7O 0.76(4) .
O14 H8O 0.83(4) .
O15 H9O 0.78(4) .
O15 H10O 0.71(4) .
O16 H11O 0.78(4) .
O16 H12O 0.87(4) .
N1 C5 1.334(4) .
N1 C6 1.336(4) .
N2 C14 1.321(5) .
N2 C13 1.321(4) .
N3 C22 1.322(5) .
N3 C21 1.330(4) .
N4 C30 1.270(12) .
N4 C29 1.333(7) .
N5 C38 1.332(5) .
N5 C37 1.336(4) .
C1 C2 1.508(3) .
C2 C3 1.498(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.512(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C8 1.375(4) .
C4 C5 1.376(4) .
C5 H5 0.9300 .
C6 C7 1.369(5) .
C6 H6 0.9300 .
C7 C8 1.379(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.509(4) .
C10 C11 1.405(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.504(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C16 1.365(5) .
C12 C13 1.383(4) .
C13 H13 0.9300 .
C14 C15 1.363(5) .
C14 H14 0.9300 .
C15 C16 1.379(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.490(4) .
C18 C19 1.516(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.511(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.380(5) .
C20 C24 1.388(5) .
C21 H21 0.9300 .
C22 C23 1.364(5) .
C22 H22 0.9300 .
C23 C24 1.369(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.487(4) .
C26 C27 1.457(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.559(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C32 1.298(10) .
C28 C29 1.364(9) .
C29 H29 0.9300 .
C30 C31 1.283(15) .
C30 H30 0.9300 .
C31 C32 1.373(12) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.514(4) .
C34 C35 1.522(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.502(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.383(4) .
C36 C40 1.387(4) .
C37 H37 0.9300 .
C38 C39 1.362(6) .
C38 H38 0.9300 .
C39 C40 1.379(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
N6 O18 1.278(6) .
N6 O19 1.295(6) .
N6 O17 1.357(5) .
N6A O18A 1.283(6) .
N6A O19A 1.284(6) .
N6A O17A 1.359(6) .
