#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033407.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_7033407
loop_
_publ_author_name
'Wei, Yongqin'
'Sa, Rongjian'
'Li, Qiaohong'
'Wu, Kechen'
_publ_section_title
;
 Highly stable and sensitive LnMOF ratiometric thermometers constructed
 with mixed ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3067
_journal_page_last               3074
_journal_paper_doi               10.1039/c4dt03421j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C25 H19 N3 O10 S2 Tb'
_chemical_formula_weight         744.47
_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
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                109.6780(10)
_cell_angle_beta                 103.133(3)
_cell_angle_gamma                109.48
_cell_formula_units_Z            2
_cell_length_a                   10.803(3)
_cell_length_b                   12.027(3)
_cell_length_c                   12.040(3)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.0105
_cell_volume                     1283.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9754
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0339
_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)+(0.1332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4976
_reflns_number_total             5444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03421j2.cif
_cod_data_source_block           Tb-BDC-DSTP
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033405--7033408.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033407
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 0.53242(3) 0.96481(2) 0.68224(2) 0.01405(14) Uani 1 1 d .
S1 S 0.33969(16) 1.71558(13) 1.35511(13) 0.0160(3) Uani 1 1 d .
S2 S 0.30474(18) 1.23389(15) 1.24873(16) 0.0227(3) Uani 1 1 d .
O1W O -0.0967(10) 0.6218(9) 0.2779(8) 0.093(3) Uani 1 1 d .
O1 O 0.1871(6) 1.6471(5) 1.3002(5) 0.0394(13) Uani 1 1 d .
O2W O 0.7607(13) 0.5588(12) 0.4426(10) 0.110(4) Uani 1 1 d .
O2 O 0.4008(5) 1.7588(5) 1.4927(4) 0.0242(10) Uani 1 1 d .
O3 O 0.3978(6) 1.8213(4) 1.3210(5) 0.0305(11) Uani 1 1 d .
O4 O 0.2897(7) 1.2779(5) 1.3687(6) 0.0421(15) Uani 1 1 d .
O5 O 0.1725(5) 1.1472(5) 1.1394(6) 0.0370(13) Uani 1 1 d .
O6 O 0.4089(5) 1.1792(4) 1.2492(5) 0.0245(10) Uani 1 1 d .
O7 O 0.3315(5) 0.9776(6) 0.5806(5) 0.0340(12) Uani 1 1 d .
O8 O 0.3133(5) 1.0337(5) 0.4212(4) 0.0226(10) Uani 1 1 d U
N1 N 0.7735(6) 1.1361(5) 0.8681(5) 0.0207(11) Uani 1 1 d .
N2 N 0.5275(6) 1.1017(5) 0.8921(5) 0.0189(11) Uani 1 1 d .
N3 N 0.3258(6) 0.8572(5) 0.7431(5) 0.0199(11) Uani 1 1 d .
C1 C 0.8963(7) 1.1449(7) 0.8587(7) 0.0278(15) Uani 1 1 d .
H1A H 0.8958 1.0721 0.7980 0.033 Uiso 1 1 calc R
C2 C 1.0262(8) 1.2575(8) 0.9351(7) 0.0325(16) Uani 1 1 d .
H2A H 1.1105 1.2588 0.9278 0.039 Uiso 1 1 calc R
C3 C 1.0248(8) 1.3670(7) 1.0218(7) 0.0354(18) Uani 1 1 d .
H3A H 1.1077 1.4458 1.0702 0.043 Uiso 1 1 calc R
C4 C 0.9007(7) 1.3576(6) 1.0351(6) 0.0263(14) Uani 1 1 d .
H4A H 0.8997 1.4293 1.0960 0.032 Uiso 1 1 calc R
C5 C 0.7736(7) 1.2405(5) 0.9579(5) 0.0183(12) Uani 1 1 d .
C6 C 0.6365(7) 1.2216(6) 0.9719(5) 0.0204(13) Uani 1 1 d .
C7 C 0.6209(8) 1.3198(6) 1.0637(6) 0.0235(14) Uani 1 1 d .
H7A H 0.6981 1.4018 1.1180 0.028 Uiso 1 1 calc R
C8 C 0.4914(8) 1.2930(6) 1.0721(6) 0.0251(15) Uani 1 1 d .
C9 C 0.3777(8) 1.1651(6) 0.9900(6) 0.0233(14) Uani 1 1 d .
H9A H 0.2881 1.1442 0.9933 0.028 Uiso 1 1 calc R
C10 C 0.4013(6) 1.0744(6) 0.9073(6) 0.0147(11) Uani 1 1 d .
C11 C 0.2888(7) 0.9346(6) 0.8245(6) 0.0182(12) Uani 1 1 d .
C12 C 0.1576(7) 0.8882(7) 0.8342(7) 0.0255(14) Uani 1 1 d .
H12A H 0.1350 0.9448 0.8911 0.031 Uiso 1 1 calc R
C13 C 0.0611(8) 0.7573(7) 0.7587(7) 0.0331(17) Uani 1 1 d .
H13A H -0.0273 0.7244 0.7639 0.040 Uiso 1 1 calc R
C14 C 0.0976(8) 0.6772(7) 0.6766(7) 0.0292(15) Uani 1 1 d .
H14A H 0.0343 0.5886 0.6245 0.035 Uiso 1 1 calc R
C15 C 0.2302(8) 0.7296(6) 0.6717(7) 0.0285(15) Uani 1 1 d .
H15A H 0.2546 0.6737 0.6162 0.034 Uiso 1 1 calc R
C16 C 0.4643(7) 1.3964(6) 1.1553(6) 0.0194(13) Uani 1 1 d .
C17 C 0.3807(7) 1.3809(6) 1.2296(6) 0.0213(13) Uani 1 1 d .
C18 C 0.3500(7) 1.4807(6) 1.2930(6) 0.0202(12) Uani 1 1 d .
H18A H 0.2949 1.4684 1.3409 0.024 Uiso 1 1 calc R
C19 C 0.4003(7) 1.5993(6) 1.2861(6) 0.0192(13) Uani 1 1 d .
C20 C 0.4894(8) 1.6216(6) 1.2221(6) 0.0229(13) Uani 1 1 d .
H20A H 0.5260 1.7022 1.2199 0.028 Uiso 1 1 calc R
C21 C 0.5241(9) 1.5232(6) 1.1612(7) 0.0288(16) Uani 1 1 d .
H21A H 0.5889 1.5411 1.1227 0.035 Uiso 1 1 calc R
C22 C 0.2686(7) 1.0067(6) 0.5018(6) 0.0198(13) Uani 1 1 d .
C23 C 0.1297(7) 1.0050(7) 0.5002(6) 0.0211(13) Uani 1 1 d .
C24 C 0.0552(8) 0.9341(8) 0.5538(7) 0.0306(16) Uani 1 1 d .
H24A H 0.0927 0.8888 0.5889 0.037 Uiso 1 1 calc R
C25 C -0.0738(8) 0.9303(7) 0.5554(7) 0.0258(14) Uani 1 1 d .
H25A H -0.1220 0.8848 0.5933 0.031 Uiso 1 1 calc R
H1 H -0.1454 0.6262 0.3226 0.1215(12) Uiso 1 1 d R
H4 H 0.7943 0.6313 0.5069 0.1126(12) Uiso 1 1 d R
H2 H -0.0566 0.5893 0.3149 0.1253(16) Uiso 1 1 d R
H3 H 0.6726 0.5041 0.4060 0.1314(13) Uiso 1 1 d 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
_geom_angle_site_symmetry_3
O8 Tb1 O7 114.92(17) 2_676 .
O8 Tb1 O6 89.03(16) 2_676 2_677
O7 Tb1 O6 138.89(17) . 2_677
O8 Tb1 O2 76.85(17) 2_676 1_544
O7 Tb1 O2 75.90(19) . 1_544
O6 Tb1 O2 78.10(17) 2_677 1_544
O8 Tb1 O3 77.38(17) 2_676 2_687
O7 Tb1 O3 70.61(19) . 2_687
O6 Tb1 O3 150.18(18) 2_677 2_687
O2 Tb1 O3 123.03(16) 1_544 2_687
O8 Tb1 N2 139.45(16) 2_676 .
O7 Tb1 N2 87.56(19) . .
O6 Tb1 N2 94.97(17) 2_677 .
O2 Tb1 N2 143.43(17) 1_544 .
O3 Tb1 N2 79.51(17) 2_687 .
O8 Tb1 N3 155.38(17) 2_676 .
O7 Tb1 N3 69.46(17) . .
O6 Tb1 N3 75.55(17) 2_677 .
O2 Tb1 N3 81.21(16) 1_544 .
O3 Tb1 N3 124.80(17) 2_687 .
N2 Tb1 N3 62.38(16) . .
O8 Tb1 N1 78.66(17) 2_676 .
O7 Tb1 N1 133.81(19) . .
O6 Tb1 N1 81.32(17) 2_677 .
O2 Tb1 N1 148.06(18) 1_544 .
O3 Tb1 N1 70.12(17) 2_687 .
N2 Tb1 N1 62.24(17) . .
N3 Tb1 N1 116.82(17) . .
O1 S1 O3 113.4(3) . .
O1 S1 O2 113.8(3) . .
O3 S1 O2 112.2(3) . .
O1 S1 C19 106.4(3) . .
O3 S1 C19 105.0(3) . .
O2 S1 C19 105.0(3) . .
O4 S2 O5 114.7(4) . .
O4 S2 O6 112.4(3) . .
O5 S2 O6 112.0(3) . .
O4 S2 C17 105.2(3) . .
O5 S2 C17 105.9(3) . .
O6 S2 C17 105.7(3) . .
H1 O1W H2 91.8 . .
H4 O2W H3 124.1 . .
S1 O2 Tb1 136.8(3) . 1_566
S1 O3 Tb1 160.4(3) . 2_687
S2 O6 Tb1 138.8(3) . 2_677
C22 O7 Tb1 149.8(5) . .
C22 O8 Tb1 148.8(4) . 2_676
C1 N1 C5 118.6(5) . .
C1 N1 Tb1 121.7(4) . .
C5 N1 Tb1 116.9(4) . .
C6 N2 C10 117.7(5) . .
C6 N2 Tb1 119.8(4) . .
C10 N2 Tb1 119.5(4) . .
C11 N3 C15 116.8(6) . .
C11 N3 Tb1 119.2(4) . .
C15 N3 Tb1 121.5(4) . .
N1 C1 C2 123.6(7) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 117.6(7) . .
C3 C2 H2A 121.2 . .
C1 C2 H2A 121.2 . .
C4 C3 C2 119.1(6) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 120.7(6) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
N1 C5 C4 120.2(6) . .
N1 C5 C6 116.4(5) . .
C4 C5 C6 123.4(6) . .
N2 C6 C7 122.1(6) . .
N2 C6 C5 114.9(5) . .
C7 C6 C5 123.0(5) . .
C8 C7 C6 119.2(6) . .
C8 C7 H7A 120.4 . .
C6 C7 H7A 120.4 . .
C7 C8 C9 118.5(6) . .
C7 C8 C16 121.5(6) . .
C9 C8 C16 119.8(7) . .
C10 C9 C8 119.2(6) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
C9 C10 N2 123.1(6) . .
C9 C10 C11 122.0(6) . .
N2 C10 C11 115.0(5) . .
N3 C11 C12 122.5(6) . .
N3 C11 C10 115.2(5) . .
C12 C11 C10 122.3(6) . .
C13 C12 C11 119.3(7) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C14 C13 C12 118.8(7) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
C13 C14 C15 118.9(6) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
N3 C15 C14 123.5(6) . .
N3 C15 H15A 118.2 . .
C14 C15 H15A 118.2 . .
C21 C16 C17 115.9(6) . .
C21 C16 C8 117.9(6) . .
C17 C16 C8 126.3(6) . .
C18 C17 C16 121.1(5) . .
C18 C17 S2 114.3(5) . .
C16 C17 S2 124.6(5) . .
C17 C18 C19 120.8(6) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C20 C19 C18 120.0(6) . .
C20 C19 S1 122.0(5) . .
C18 C19 S1 118.0(5) . .
C19 C20 C21 119.6(6) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C20 C21 C16 122.2(6) . .
C20 C21 H21A 118.9 . .
C16 C21 H21A 118.9 . .
O7 C22 O8 124.3(6) . .
O7 C22 C23 117.8(6) . .
O8 C22 C23 117.8(5) . .
C25 C23 C24 120.3(6) 2_576 .
C25 C23 C22 121.0(6) 2_576 .
C24 C23 C22 118.6(6) . .
C25 C24 C23 120.8(6) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C23 C25 C24 118.8(6) 2_576 .
C23 C25 H25A 120.6 2_576 .
C24 C25 H25A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.295(4) 2_676
Tb1 O7 2.318(5) .
Tb1 O6 2.354(4) 2_677
Tb1 O2 2.395(5) 1_544
Tb1 O3 2.445(4) 2_687
Tb1 N2 2.533(5) .
Tb1 N3 2.579(5) .
Tb1 N1 2.589(5) .
S1 O1 1.437(6) .
S1 O3 1.454(5) .
S1 O2 1.464(5) .
S1 C19 1.775(7) .
S2 O4 1.429(6) .
S2 O5 1.445(6) .
S2 O6 1.480(5) .
S2 C17 1.802(6) .
O1W H1 0.8359 .
O1W H2 0.8258 .
O2W H4 0.8356 .
O2W H3 0.8537 .
O2 Tb1 2.395(5) 1_566
O3 Tb1 2.445(4) 2_687
O6 Tb1 2.354(4) 2_677
O7 C22 1.255(7) .
O8 C22 1.265(8) .
O8 Tb1 2.295(4) 2_676
N1 C1 1.329(9) .
N1 C5 1.352(8) .
N2 C6 1.345(8) .
N2 C10 1.363(8) .
N3 C11 1.340(8) .
N3 C15 1.346(8) .
C1 C2 1.399(10) .
C1 H1A 0.9300 .
C2 C3 1.385(11) .
C2 H2A 0.9300 .
C3 C4 1.358(11) .
C3 H3A 0.9300 .
C4 C5 1.408(9) .
C4 H4A 0.9300 .
C5 C6 1.479(9) .
C6 C7 1.408(9) .
C7 C8 1.363(11) .
C7 H7A 0.9300 .
C8 C9 1.420(9) .
C8 C16 1.473(8) .
C9 C10 1.348(9) .
C9 H9A 0.9300 .
C10 C11 1.502(8) .
C11 C12 1.388(10) .
C12 C13 1.379(10) .
C12 H12A 0.9300 .
C13 C14 1.360(11) .
C13 H13A 0.9300 .
C14 C15 1.383(10) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.413(9) .
C16 C17 1.421(10) .
C17 C18 1.377(9) .
C18 C19 1.386(8) .
C18 H18A 0.9300 .
C19 C20 1.376(10) .
C20 C21 1.384(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.490(9) .
C23 C25 1.377(9) 2_576
C23 C24 1.393(9) .
C24 C25 1.384(10) .
C24 H24A 0.9300 .
C25 C23 1.377(9) 2_576
C25 H25A 0.9300 .
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
O1 S1 O2 Tb1 -113.9(4) . 1_566
O3 S1 O2 Tb1 16.5(5) . 1_566
C19 S1 O2 Tb1 130.1(4) . 1_566
O1 S1 O3 Tb1 76.1(11) . 2_687
O2 S1 O3 Tb1 -54.5(11) . 2_687
C19 S1 O3 Tb1 -168.1(10) . 2_687
O4 S2 O6 Tb1 45.0(5) . 2_677
O5 S2 O6 Tb1 -85.9(5) . 2_677
C17 S2 O6 Tb1 159.3(4) . 2_677
O8 Tb1 O7 C22 -19.9(10) 2_676 .
O6 Tb1 O7 C22 -140.2(9) 2_677 .
O2 Tb1 O7 C22 -87.8(10) 1_544 .
O3 Tb1 O7 C22 45.3(10) 2_687 .
N2 Tb1 O7 C22 125.1(10) . .
N3 Tb1 O7 C22 -173.6(10) . .
N1 Tb1 O7 C22 78.5(10) . .
O8 Tb1 N1 C1 -16.9(5) 2_676 .
O7 Tb1 N1 C1 -130.7(5) . .
O6 Tb1 N1 C1 73.8(5) 2_677 .
O2 Tb1 N1 C1 23.5(7) 1_544 .
O3 Tb1 N1 C1 -97.5(5) 2_687 .
N2 Tb1 N1 C1 174.2(5) . .
N3 Tb1 N1 C1 142.7(5) . .
O8 Tb1 N1 C5 143.6(4) 2_676 .
O7 Tb1 N1 C5 29.8(5) . .
O6 Tb1 N1 C5 -125.7(4) 2_677 .
O2 Tb1 N1 C5 -176.0(4) 1_544 .
O3 Tb1 N1 C5 63.0(4) 2_687 .
N2 Tb1 N1 C5 -25.3(4) . .
N3 Tb1 N1 C5 -56.8(5) . .
O8 Tb1 N2 C6 9.3(6) 2_676 .
O7 Tb1 N2 C6 -117.5(5) . .
O6 Tb1 N2 C6 103.7(5) 2_677 .
O2 Tb1 N2 C6 -179.6(4) 1_544 .
O3 Tb1 N2 C6 -46.7(5) 2_687 .
N3 Tb1 N2 C6 174.5(5) . .
N1 Tb1 N2 C6 26.2(4) . .
O8 Tb1 N2 C10 169.5(4) 2_676 .
O7 Tb1 N2 C10 42.7(4) . .
O6 Tb1 N2 C10 -96.2(4) 2_677 .
O2 Tb1 N2 C10 -19.5(6) 1_544 .
O3 Tb1 N2 C10 113.4(4) 2_687 .
N3 Tb1 N2 C10 -25.4(4) . .
N1 Tb1 N2 C10 -173.7(5) . .
O8 Tb1 N3 C11 -179.7(4) 2_676 .
O7 Tb1 N3 C11 -74.5(4) . .
O6 Tb1 N3 C11 127.5(5) 2_677 .
O2 Tb1 N3 C11 -152.7(5) 1_544 .
O3 Tb1 N3 C11 -28.3(5) 2_687 .
N2 Tb1 N3 C11 23.8(4) . .
N1 Tb1 N3 C11 55.2(5) . .
O8 Tb1 N3 C15 -18.2(8) 2_676 .
O7 Tb1 N3 C15 87.0(5) . .
O6 Tb1 N3 C15 -71.0(5) 2_677 .
O2 Tb1 N3 C15 8.9(5) 1_544 .
O3 Tb1 N3 C15 133.2(5) 2_687 .
N2 Tb1 N3 C15 -174.6(6) . .
N1 Tb1 N3 C15 -143.2(5) . .
C5 N1 C1 C2 -1.4(10) . .
Tb1 N1 C1 C2 158.8(6) . .
N1 C1 C2 C3 -2.4(11) . .
C1 C2 C3 C4 4.5(11) . .
C2 C3 C4 C5 -3.0(11) . .
C1 N1 C5 C4 3.0(9) . .
Tb1 N1 C5 C4 -158.2(5) . .
C1 N1 C5 C6 -174.9(6) . .
Tb1 N1 C5 C6 24.0(6) . .
C3 C4 C5 N1 -0.8(10) . .
C3 C4 C5 C6 176.9(6) . .
C10 N2 C6 C7 -3.7(9) . .
Tb1 N2 C6 C7 156.8(5) . .
C10 N2 C6 C5 174.7(5) . .
Tb1 N2 C6 C5 -24.8(7) . .
N1 C5 C6 N2 -0.3(8) . .
C4 C5 C6 N2 -178.1(6) . .
N1 C5 C6 C7 178.1(6) . .
C4 C5 C6 C7 0.3(9) . .
N2 C6 C7 C8 -0.2(9) . .
C5 C6 C7 C8 -178.5(6) . .
C6 C7 C8 C9 1.9(9) . .
C6 C7 C8 C16 -172.6(6) . .
C7 C8 C9 C10 0.3(10) . .
C16 C8 C9 C10 174.9(6) . .
C8 C9 C10 N2 -4.4(10) . .
C8 C9 C10 C11 175.5(6) . .
C6 N2 C10 C9 6.1(9) . .
Tb1 N2 C10 C9 -154.5(5) . .
C6 N2 C10 C11 -173.9(5) . .
Tb1 N2 C10 C11 25.6(6) . .
C15 N3 C11 C12 -1.4(9) . .
Tb1 N3 C11 C12 161.0(5) . .
C15 N3 C11 C10 176.9(6) . .
Tb1 N3 C11 C10 -20.7(7) . .
C9 C10 C11 N3 177.3(6) . .
N2 C10 C11 N3 -2.8(8) . .
C9 C10 C11 C12 -4.4(9) . .
N2 C10 C11 C12 175.5(6) . .
N3 C11 C12 C13 0.7(10) . .
C10 C11 C12 C13 -177.5(6) . .
C11 C12 C13 C14 0.0(11) . .
C12 C13 C14 C15 0.2(11) . .
C11 N3 C15 C14 1.6(10) . .
Tb1 N3 C15 C14 -160.4(6) . .
C13 C14 C15 N3 -1.0(11) . .
C7 C8 C16 C21 40.0(9) . .
C9 C8 C16 C21 -134.5(7) . .
C7 C8 C16 C17 -141.3(7) . .
C9 C8 C16 C17 44.2(9) . .
C21 C16 C17 C18 5.9(9) . .
C8 C16 C17 C18 -172.8(6) . .
C21 C16 C17 S2 -174.8(5) . .
C8 C16 C17 S2 6.4(9) . .
O4 S2 C17 C18 -26.8(6) . .
O5 S2 C17 C18 95.1(5) . .
O6 S2 C17 C18 -145.9(5) . .
O4 S2 C17 C16 153.9(6) . .
O5 S2 C17 C16 -84.2(6) . .
O6 S2 C17 C16 34.8(6) . .
C16 C17 C18 C19 -0.1(10) . .
S2 C17 C18 C19 -179.4(5) . .
C17 C18 C19 C20 -4.2(10) . .
C17 C18 C19 S1 173.0(5) . .
O1 S1 C19 C20 123.5(6) . .
O3 S1 C19 C20 3.0(6) . .
O2 S1 C19 C20 -115.5(6) . .
O1 S1 C19 C18 -53.6(6) . .
O3 S1 C19 C18 -174.1(5) . .
O2 S1 C19 C18 67.4(6) . .
C18 C19 C20 C21 2.3(10) . .
S1 C19 C20 C21 -174.7(6) . .
C19 C20 C21 C16 3.9(11) . .
C17 C16 C21 C20 -7.9(10) . .
C8 C16 C21 C20 171.0(7) . .
Tb1 O7 C22 O8 11.5(14) . .
Tb1 O7 C22 C23 -170.5(7) . .
Tb1 O8 C22 O7 12.5(13) 2_676 .
Tb1 O8 C22 C23 -165.4(6) 2_676 .
O7 C22 C23 C25 161.5(7) . 2_576
O8 C22 C23 C25 -20.4(10) . 2_576
O7 C22 C23 C24 -19.8(10) . .
O8 C22 C23 C24 158.2(6) . .
C25 C23 C24 C25 -1.8(12) 2_576 .
C22 C23 C24 C25 179.6(7) . .
C23 C24 C25 C23 1.8(12) . 2_576
