#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514879.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_1514879
loop_
_publ_author_name
'Wang, Hong-Ming'
'Yang, Yang-Yi'
'Zeng, Cheng-Hui'
'Chu, Tian-Shu'
'Zhu, Yi-Min'
'Ng, Seik Weng'
_publ_section_title
;
 A highly luminescent terbium-organic framework for reversible detection
 of mercury ions in aqueous solution.
;
_journal_issue                   9
_journal_name_full
'Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1700
_journal_page_last               1706
_journal_paper_doi               10.1039/c3pp50105a
_journal_volume                  12
_journal_year                    2013
_chemical_formula_moiety         'C39 H29 N3 O16 Tb2, 2(H2O)'
_chemical_formula_sum            'C19.5 H16.5 N1.5 O9 Tb'
_chemical_formula_weight         574.76
_chemical_melting_point          ?
_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                105.687(4)
_cell_angle_beta                 101.880(5)
_cell_angle_gamma                94.436(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9199(4)
_cell_length_b                   10.4905(4)
_cell_length_c                   13.4316(8)
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4710
_cell_measurement_theta_min      3.5291
_cell_volume                     1303.68(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14207
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.4456
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.424
_refine_diff_density_min         -3.374
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     multi-scan
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0521
_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)+(0.1172P)²+0.6984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                7999
_reflns_number_total             9460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3pp50105a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'NOT MEASURED' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.50 H16.50 N1.50 O9 Tb'
_cod_database_code               1514879
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 0.74376(3) 0.49442(3) 0.47550(2) 0.01321(11) Uani 1 1 d . . .
O1 O 0.6287(5) 0.6672(5) 0.4380(4) 0.0183(11) Uani 1 1 d . . .
O2 O 0.4241(5) 0.6205(5) 0.4737(4) 0.0208(11) Uani 1 1 d . . .
O3 O 0.0537(5) 1.3557(5) 0.4708(4) 0.0207(10) Uani 1 1 d . . .
O4 O -0.1735(5) 1.2895(5) 0.4289(4) 0.0211(11) Uani 1 1 d . . .
O5 O 0.8681(5) 0.4767(5) 0.6468(5) 0.0177(11) Uani 1 1 d . A .
O6 O 0.7258(5) 0.6285(5) 0.6554(5) 0.0222(11) Uani 1 1 d . A .
O1W O 0.5572(5) 0.3851(5) 0.3187(5) 0.0233(11) Uani 1 1 d . . .
H11 H 0.5565 0.3199 0.2661 0.035 Uiso 1 1 d R . .
H12 H 0.4907 0.4267 0.3041 0.035 Uiso 1 1 d R . .
O2W O 0.8326(5) 0.5024(5) 0.3209(4) 0.0277(13) Uani 1 1 d . . .
H21 H 0.8073 0.4509 0.2586 0.042 Uiso 1 1 d R . .
H22 H 0.9195 0.5150 0.3403 0.042 Uiso 1 1 d R . .
O3W O 0.5715(5) 0.1394(5) 0.1894(4) 0.096(3) Uani 1 1 d RU . .
H31 H 0.5521 0.0887 0.2248 0.144 Uiso 1 1 d R . .
H32 H 0.6516 0.1317 0.1790 0.144 Uiso 1 1 d R . .
N1 N 0.5002(8) 0.9839(8) 0.3326(9) 0.046(2) Uani 1 1 d . . .
C1 C 0.5065(7) 0.6864(6) 0.4392(6) 0.0157(14) Uani 1 1 d . . .
C2 C 0.4517(7) 0.7979(7) 0.4002(7) 0.0185(15) Uani 1 1 d . . .
C3 C 0.5415(8) 0.8810(9) 0.3700(9) 0.030(2) Uani 1 1 d . . .
H3 H 0.6355 0.8654 0.3757 0.036 Uiso 1 1 calc R . .
C4 C 0.3640(8) 1.0073(9) 0.3278(8) 0.029(2) Uani 1 1 d . . .
H4 H 0.3328 1.0776 0.3010 0.035 Uiso 1 1 calc R . .
C5 C 0.2713(7) 0.9306(7) 0.3613(6) 0.0180(14) Uani 1 1 d . . .
C6 C 0.3175(7) 0.8249(7) 0.3950(6) 0.0175(14) Uani 1 1 d . . .
H6 H 0.2546 0.7693 0.4153 0.021 Uiso 1 1 calc R . .
C7 C 0.1297(7) 0.9633(6) 0.3592(6) 0.0149(13) Uani 1 1 d . . .
C8 C 0.0179(8) 0.8643(8) 0.3274(7) 0.0255(17) Uani 1 1 d . . .
H8 H 0.0330 0.7736 0.3058 0.031 Uiso 1 1 calc R . .
C9 C -0.1151(8) 0.8925(7) 0.3257(9) 0.036(2) Uani 1 1 d . . .
H9 H -0.1915 0.8226 0.3007 0.043 Uiso 1 1 calc R . .
C10 C -0.1355(8) 1.0209(8) 0.3602(9) 0.031(2) Uani 1 1 d . . .
H10 H -0.2269 1.0406 0.3626 0.037 Uiso 1 1 calc R . .
C11 C -0.0252(7) 1.1256(6) 0.3927(6) 0.0149(14) Uani 1 1 d . . .
C12 C 0.1097(7) 1.0952(7) 0.3931(6) 0.0157(13) Uani 1 1 d . . .
H12A H 0.1866 1.1646 0.4164 0.019 Uiso 1 1 calc R . .
C13 C -0.0492(6) 1.2666(6) 0.4343(6) 0.0130(13) Uani 1 1 d . . .
C14 C 0.8101(9) 0.5661(9) 0.6985(4) 0.0256(14) Uani 1 1 d D . .
C15 C 0.8660(13) 0.6110(14) 0.8157(6) 0.030(3) Uani 0.50 1 d PGDU A -1
C16 C 0.8357(14) 0.7311(13) 0.8754(9) 0.056(4) Uani 0.50 1 d PGU A -1
H16 H 0.7801 0.7838 0.8411 0.068 Uiso 0.50 1 calc PR A -1
N2 N 0.8868(16) 0.7741(11) 0.9852(9) 0.064(4) Uani 0.50 1 d PGU A -1
C17 C 0.9682(15) 0.6970(14) 1.0353(6) 0.066(5) Uani 0.50 1 d PGU A -1
H17 H 1.0032 0.7264 1.1104 0.080 Uiso 0.50 1 calc PR A -1
C18 C 0.9986(13) 0.5769(12) 0.9757(8) 0.043(3) Uani 0.50 1 d PGDU A -1
C19 C 0.9475(12) 0.5339(10) 0.8659(8) 0.023(3) Uani 0.50 1 d PGU A -1
H19 H 0.9682 0.4518 0.8251 0.027 Uiso 0.50 1 calc PR A -1
C20 C 1.0843(14) 0.4901(13) 1.0301(9) 0.043(3) Uani 0.50 1 d PGD A -1
C21 C 1.1544(17) 0.4003(16) 0.9707(7) 0.066(5) Uani 0.50 1 d PG A -1
H21A H 1.1489 0.3951 0.8982 0.080 Uiso 0.50 1 calc PR A -1
C22 C 1.2327(17) 0.3182(15) 1.0172(9) 0.064(4) Uani 0.50 1 d PG A -1
H22A H 1.2806 0.2568 0.9766 0.077 Uiso 0.50 1 calc PR A -1
C23 C 1.2408(16) 0.3257(14) 1.1233(9) 0.056(4) Uani 0.50 1 d PG A -1
H23 H 1.2942 0.2696 1.1551 0.068 Uiso 0.50 1 calc PR A -1
C24 C 1.1706(15) 0.4155(14) 1.1828(6) 0.030(3) Uani 0.50 1 d PGD . -1
C25 C 1.0924(12) 0.4977(12) 1.1362(8) 0.023(3) Uani 0.50 1 d PG A -1
H25 H 1.0445 0.5590 1.1768 0.027 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Tb1 O3 146.90(18) 2_666 2_676
O2 Tb1 O1 100.87(17) 2_666 .
O3 Tb1 O1 86.91(17) 2_676 .
O2 Tb1 O4 85.09(19) 2_666 1_645
O3 Tb1 O4 102.07(18) 2_676 1_645
O1 Tb1 O4 153.75(18) . 1_645
O2 Tb1 O2W 142.07(19) 2_666 .
O3 Tb1 O2W 70.47(18) 2_676 .
O1 Tb1 O2W 82.86(17) . .
O4 Tb1 O2W 77.22(18) 1_645 .
O2 Tb1 O1W 71.58(18) 2_666 .
O3 Tb1 O1W 141.00(18) 2_676 .
O1 Tb1 O1W 75.28(18) . .
O4 Tb1 O1W 82.62(18) 1_645 .
O2W Tb1 O1W 73.04(15) . .
O2 Tb1 O5 77.35(17) 2_666 .
O3 Tb1 O5 72.99(17) 2_676 .
O1 Tb1 O5 129.05(18) . .
O4 Tb1 O5 77.16(18) 1_645 .
O2W Tb1 O5 129.11(15) . .
O1W Tb1 O5 144.10(17) . .
O2 Tb1 O6 71.79(19) 2_666 .
O3 Tb1 O6 78.74(18) 2_676 .
O1 Tb1 O6 77.63(18) . .
O4 Tb1 O6 128.08(18) 1_645 .
O2W Tb1 O6 144.22(18) . .
O1W Tb1 O6 128.61(17) . .
O5 Tb1 O6 53.06(13) . .
C1 O1 Tb1 129.0(4) . .
C1 O2 Tb1 174.1(5) . 2_666
C13 O3 Tb1 173.5(5) . 2_676
C13 O4 Tb1 128.8(4) . 1_465
C14 O5 Tb1 93.1(4) . .
C14 O6 Tb1 90.8(4) . .
Tb1 O1W H11 129.7 . .
Tb1 O1W H12 118.2 . .
H11 O1W H12 109.9 . .
Tb1 O2W H21 128.4 . .
Tb1 O2W H22 107.3 . .
H21 O2W H22 109.8 . .
H31 O3W H32 109.7 . .
C3 N1 C4 117.8(7) . .
O1 C1 O2 124.8(6) . .
O1 C1 C2 118.8(6) . .
O2 C1 C2 116.4(6) . .
C6 C2 C3 117.8(7) . .
C6 C2 C1 123.4(6) . .
C3 C2 C1 118.8(7) . .
N1 C3 C2 122.7(7) . .
N1 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
N1 C4 C5 121.9(7) . .
N1 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 117.8(7) . .
C6 C5 C7 122.3(6) . .
C4 C5 C7 119.9(6) . .
C2 C6 C5 121.9(6) . .
C2 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C8 C7 C12 119.6(6) . .
C8 C7 C5 120.9(6) . .
C12 C7 C5 119.4(6) . .
C7 C8 C9 121.9(7) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C8 118.9(7) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 121.4(7) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C12 118.8(6) . .
C10 C11 C13 120.6(6) . .
C12 C11 C13 120.4(6) . .
C7 C12 C11 119.2(6) . .
C7 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
O3 C13 O4 123.7(6) . .
O3 C13 C11 118.3(6) . .
O4 C13 C11 118.0(6) . .
O6 C14 O5 123.1(5) . .
O6 C14 C15 120.3(8) . .
O5 C14 C15 115.8(8) . .
O6 C14 C24 118.6(12) . 2_767
O5 C14 C24 117.8(12) . 2_767
C15 C14 C24 17(2) . 2_767
C16 C15 C19 120.0 . .
C16 C15 C14 119.3(9) . .
C19 C15 C14 120.7(9) . .
N2 C16 C15 120.0 . .
N2 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 N2 C17 120.0 . .
C18 C17 N2 120.0 . .
C18 C17 H17 120.0 . .
N2 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C20 120.4(8) . .
C19 C18 C20 119.6(8) . .
C18 C19 C15 120.0 . .
C18 C19 H19 120.0 . .
C15 C19 H19 120.0 . .
C21 C20 C25 120.0 . .
C21 C20 C18 118.3(8) . .
C25 C20 C18 121.7(8) . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C14 119.4(9) . 2_767
C23 C24 C14 120.3(9) . 2_767
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.300(5) 2_666
Tb1 O3 2.309(5) 2_676
Tb1 O1 2.328(4) .
Tb1 O4 2.333(4) 1_645
Tb1 O2W 2.435(5) .
Tb1 O1W 2.436(5) .
Tb1 O5 2.439(5) .
Tb1 O6 2.495(6) .
O1 C1 1.247(8) .
O2 C1 1.267(8) .
O2 Tb1 2.300(5) 2_666
O3 C13 1.247(8) .
O3 Tb1 2.309(5) 2_676
O4 C13 1.265(8) .
O4 Tb1 2.333(4) 1_465
O5 C14 1.261(9) .
O6 C14 1.247(9) .
O1W H11 0.8384 .
O1W H12 0.8379 .
O2W H21 0.8388 .
O2W H22 0.8356 .
O3W H31 0.8400 .
O3W H32 0.8400 .
N1 C3 1.365(10) .
N1 C4 1.383(10) .
C1 C2 1.500(9) .
C2 C6 1.374(9) .
C2 C3 1.392(9) .
C3 H3 0.9500 .
C4 C5 1.395(9) .
C4 H4 0.9500 .
C5 C6 1.383(10) .
C5 C7 1.467(8) .
C6 H6 0.9500 .
C7 C8 1.370(10) .
C7 C12 1.379(9) .
C8 C9 1.371(10) .
C8 H8 0.9500 .
C9 C10 1.346(11) .
C9 H9 0.9500 .
C10 C11 1.398(10) .
C10 H10 0.9500 .
C11 C12 1.399(9) .
C11 C13 1.490(9) .
C12 H12A 0.9500 .
C14 C15 1.486(8) .
C14 C24 1.52(3) 2_767
C15 C16 1.3900 .
C15 C19 1.3900 .
C16 N2 1.3900 .
C16 H16 0.9500 .
N2 C17 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 C20 1.520(7) .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 C14 1.523(8) 2_767
C25 H25 0.9500 .
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
O2 Tb1 O1 C1 -3.9(7) 2_666 .
O3 Tb1 O1 C1 -151.4(6) 2_676 .
O4 Tb1 O1 C1 97.2(7) 1_645 .
O2W Tb1 O1 C1 137.9(6) . .
O1W Tb1 O1 C1 63.6(6) . .
O5 Tb1 O1 C1 -86.3(6) . .
O6 Tb1 O1 C1 -72.3(6) . .
O2 Tb1 O5 C14 -75.5(5) 2_666 .
O3 Tb1 O5 C14 89.6(5) 2_676 .
O1 Tb1 O5 C14 18.3(5) . .
O4 Tb1 O5 C14 -163.3(5) 1_645 .
O2W Tb1 O5 C14 135.3(5) . .
O1W Tb1 O5 C14 -105.9(5) . .
O6 Tb1 O5 C14 1.1(5) . .
O2 Tb1 O6 C14 86.5(5) 2_666 .
O3 Tb1 O6 C14 -78.2(5) 2_676 .
O1 Tb1 O6 C14 -167.5(5) . .
O4 Tb1 O6 C14 18.4(6) 1_645 .
O2W Tb1 O6 C14 -108.9(5) . .
O1W Tb1 O6 C14 133.1(5) . .
O5 Tb1 O6 C14 -1.1(5) . .
Tb1 O1 C1 O2 8.5(11) . .
Tb1 O1 C1 C2 -173.4(5) . .
Tb1 O2 C1 O1 -152(5) 2_666 .
Tb1 O2 C1 C2 30(5) 2_666 .
O1 C1 C2 C6 177.9(7) . .
O2 C1 C2 C6 -3.8(12) . .
O1 C1 C2 C3 -3.8(12) . .
O2 C1 C2 C3 174.5(8) . .
C4 N1 C3 C2 1.8(17) . .
C6 C2 C3 N1 -2.3(15) . .
C1 C2 C3 N1 179.3(10) . .
C3 N1 C4 C5 0.9(16) . .
N1 C4 C5 C6 -3.1(14) . .
N1 C4 C5 C7 177.2(9) . .
C3 C2 C6 C5 0.0(13) . .
C1 C2 C6 C5 178.3(7) . .
C4 C5 C6 C2 2.6(12) . .
C7 C5 C6 C2 -177.7(8) . .
C6 C5 C7 C8 -39.9(13) . .
C4 C5 C7 C8 139.8(8) . .
C6 C5 C7 C12 138.0(7) . .
C4 C5 C7 C12 -42.3(13) . .
C12 C7 C8 C9 1.5(13) . .
C5 C7 C8 C9 179.4(9) . .
C7 C8 C9 C10 -2.6(16) . .
C8 C9 C10 C11 3.1(17) . .
C9 C10 C11 C12 -2.6(15) . .
C9 C10 C11 C13 -177.8(9) . .
C8 C7 C12 C11 -1.0(11) . .
C5 C7 C12 C11 -178.9(7) . .
C10 C11 C12 C7 1.5(12) . .
C13 C11 C12 C7 176.7(6) . .
Tb1 O3 C13 O4 -148(4) 2_676 .
Tb1 O3 C13 C11 31(5) 2_676 .
Tb1 O4 C13 O3 2.5(10) 1_465 .
Tb1 O4 C13 C11 -176.2(5) 1_465 .
C10 C11 C13 O3 174.0(8) . .
C12 C11 C13 O3 -1.1(10) . .
C10 C11 C13 O4 -7.3(11) . .
C12 C11 C13 O4 177.6(6) . .
Tb1 O6 C14 O5 2.0(9) . .
Tb1 O6 C14 C15 171.1(9) . .
Tb1 O6 C14 C24 -169(2) . 2_767
Tb1 O5 C14 O6 -2.1(9) . .
Tb1 O5 C14 C15 -171.6(9) . .
Tb1 O5 C14 C24 169(2) . 2_767
O6 C14 C15 C16 -7.1(13) . .
O5 C14 C15 C16 162.8(8) . .
C24 C14 C15 C16 -96(4) 2_767 .
O6 C14 C15 C19 172.7(8) . .
O5 C14 C15 C19 -17.5(14) . .
C24 C14 C15 C19 83(4) 2_767 .
C19 C15 C16 N2 0.0 . .
C14 C15 C16 N2 179.7(13) . .
C15 C16 N2 C17 0.0 . .
C16 N2 C17 C18 0.0 . .
N2 C17 C18 C19 0.0 . .
N2 C17 C18 C20 -178.4(15) . .
C17 C18 C19 C15 0.0 . .
C20 C18 C19 C15 178.4(15) . .
C16 C15 C19 C18 0.0 . .
C14 C15 C19 C18 -179.7(13) . .
C17 C18 C20 C21 -156.9(8) . .
C19 C18 C20 C21 24.7(15) . .
C17 C18 C20 C25 23.8(16) . .
C19 C18 C20 C25 -154.6(9) . .
C25 C20 C21 C22 0.0 . .
C18 C20 C21 C22 -179.3(15) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C14 -174.2(13) . 2_767
C23 C24 C25 C20 0.0 . .
C14 C24 C25 C20 174.2(13) 2_767 .
C21 C20 C25 C24 0.0 . .
C18 C20 C25 C24 179.3(16) . .
