#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033408.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_7033408
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_moiety         'C22 H13 N3 O8 S2 Tb'
_chemical_formula_sum            'C22 H13 N3 O8 S2 Tb'
_chemical_formula_weight         670.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 117.925(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.929(7)
_cell_length_b                   18.593(6)
_cell_length_c                   13.833(5)
_cell_measurement_reflns_used    6073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      2.1908
_cell_volume                     4529(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_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  0.0000
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.021
_platon_squeeze_details
;
;
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    CONSTRU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+86.7691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                4491
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03421j2.cif
_cod_data_source_block           Tb-OA-DSTP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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      C2/c
_cod_database_code               7033408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.15085(2) 0.31790(2) 0.27446(3) 0.02829(15) Uani 1 1 d .
S1 S 0.04627(10) 0.38172(9) -0.60121(13) 0.0214(4) Uani 1 1 d .
S2 S 0.19002(13) 0.22906(13) -0.22364(17) 0.0387(5) Uani 1 1 d .
O1 O 0.0794(3) 0.4485(3) -0.6090(4) 0.0341(13) Uani 1 1 d .
O2 O 0.0765(4) 0.3191(3) -0.6307(4) 0.0371(14) Uani 1 1 d .
O3 O -0.0365(3) 0.3822(3) -0.6612(4) 0.0230(10) Uani 1 1 d .
O4 O 0.1419(5) 0.1686(5) -0.2365(8) 0.071(3) Uani 1 1 d .
O5 O 0.2365(4) 0.2206(4) -0.2796(5) 0.0485(19) Uani 1 1 d .
O6 O 0.2357(4) 0.2535(4) -0.1127(5) 0.054(2) Uani 1 1 d .
O7 O 0.2408(4) 0.3436(4) 0.4562(5) 0.0456(16) Uani 1 1 d .
O8 O 0.3145(5) 0.2872(5) 0.6146(6) 0.061(2) Uani 1 1 d .
N1 N 0.2014(4) 0.4294(4) 0.2377(5) 0.0291(14) Uani 1 1 d .
N2 N 0.1306(4) 0.3316(3) 0.0815(5) 0.0262(13) Uani 1 1 d .
N3 N 0.0823(4) 0.2166(4) 0.1488(6) 0.0366(16) Uani 1 1 d .
C1 C 0.2393(5) 0.4761(6) 0.3196(8) 0.048(2) Uani 1 1 d .
H1A H 0.2441 0.4656 0.3898 0.057 Uiso 1 1 calc R
C2 C 0.2718(6) 0.5392(6) 0.3062(9) 0.057(3) Uani 1 1 d .
H2A H 0.2998 0.5702 0.3665 0.069 Uiso 1 1 calc R
C3 C 0.2624(6) 0.5558(5) 0.2022(8) 0.049(2) Uani 1 1 d .
H3A H 0.2819 0.5995 0.1896 0.059 Uiso 1 1 calc R
C4 C 0.2241(4) 0.5075(5) 0.1174(7) 0.039(2) Uani 1 1 d .
H4A H 0.2175 0.5174 0.0461 0.047 Uiso 1 1 calc R
C5 C 0.1962(4) 0.4456(4) 0.1377(6) 0.0271(16) Uani 1 1 d .
C6 C 0.1563(4) 0.3896(4) 0.0515(5) 0.0228(14) Uani 1 1 d .
C7 C 0.1490(4) 0.3977(4) -0.0528(6) 0.0266(15) Uani 1 1 d .
H7A H 0.1668 0.4400 -0.0719 0.032 Uiso 1 1 calc R
C8 C 0.1153(4) 0.3428(4) -0.1288(6) 0.0248(15) Uani 1 1 d .
C9 C 0.0881(4) 0.2831(4) -0.0980(6) 0.0273(16) Uani 1 1 d .
H9A H 0.0652 0.2446 -0.1480 0.033 Uiso 1 1 calc R
C10 C 0.0946(4) 0.2800(4) 0.0069(6) 0.0253(15) Uani 1 1 d .
C11 C 0.0651(6) 0.2188(5) 0.0417(7) 0.039(2) Uani 1 1 d .
C12 C 0.0174(7) 0.1673(5) -0.0289(10) 0.056(3) Uani 1 1 d .
H12A H 0.0061 0.1695 -0.1036 0.067 Uiso 1 1 calc R
C13 C -0.0148(8) 0.1125(6) 0.0037(11) 0.068(4) Uani 1 1 d .
H13A H -0.0516 0.0805 -0.0470 0.082 Uiso 1 1 calc R
C14 C 0.0100(8) 0.1079(6) 0.1139(12) 0.070(4) Uani 1 1 d .
H14A H -0.0043 0.0680 0.1430 0.084 Uiso 1 1 calc R
C15 C 0.0558(7) 0.1611(6) 0.1831(9) 0.056(3) Uani 1 1 d .
H15A H 0.0692 0.1583 0.2586 0.067 Uiso 1 1 calc R
C16 C 0.1047(4) 0.3522(4) -0.2423(5) 0.0233(14) Uani 1 1 d .
C17 C 0.0684(4) 0.3694(4) -0.4627(6) 0.0229(14) Uani 1 1 d .
C18 C 0.0497(5) 0.4209(4) -0.4093(6) 0.0328(18) Uani 1 1 d .
H18A H 0.0247 0.4634 -0.4470 0.039 Uiso 1 1 calc R
C19 C 0.0670(5) 0.4119(4) -0.2995(6) 0.0317(17) Uani 1 1 d .
H19A H 0.0523 0.4478 -0.2643 0.038 Uiso 1 1 calc R
C20 C 0.1112(4) 0.3104(4) -0.4053(6) 0.0239(15) Uani 1 1 d .
H20A H 0.1283 0.2766 -0.4404 0.029 Uiso 1 1 calc R
C21 C 0.1292(4) 0.3011(4) -0.2949(6) 0.0251(15) Uani 1 1 d .
C22 C 0.2658(6) 0.2867(5) 0.5192(9) 0.046(2) Uani 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'
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
O5 Tb1 O7 77.8(2) 7 .
O5 Tb1 O8 75.1(3) 7 7_556
O7 Tb1 O8 68.4(3) . 7_556
O5 Tb1 O3 141.56(19) 7 2_554
O7 Tb1 O3 127.8(2) . 2_554
O8 Tb1 O3 137.1(2) 7_556 2_554
O5 Tb1 O2 145.27(19) 7 1_556
O7 Tb1 O2 76.7(2) . 1_556
O8 Tb1 O2 73.8(2) 7_556 1_556
O3 Tb1 O2 73.17(18) 2_554 1_556
O5 Tb1 N1 77.5(2) 7 .
O7 Tb1 N1 82.5(2) . .
O8 Tb1 N1 143.4(3) 7_556 .
O3 Tb1 N1 78.49(19) 2_554 .
O2 Tb1 N1 121.6(2) 1_556 .
O5 Tb1 N3 89.7(3) 7 .
O7 Tb1 N3 142.4(2) . .
O8 Tb1 N3 74.2(3) 7_556 .
O3 Tb1 N3 83.0(2) 2_554 .
O2 Tb1 N3 96.4(2) 1_556 .
N1 Tb1 N3 129.5(2) . .
O5 Tb1 N2 74.75(19) 7 .
O7 Tb1 N2 140.8(2) . .
O8 Tb1 N2 128.4(2) 7_556 .
O3 Tb1 N2 67.98(18) 2_554 .
O2 Tb1 N2 138.3(2) 1_556 .
N1 Tb1 N2 64.8(2) . .
N3 Tb1 N2 64.8(2) . .
O1 S1 O2 114.0(4) . .
O1 S1 O3 112.9(3) . .
O2 S1 O3 110.6(3) . .
O1 S1 C17 107.7(3) . .
O2 S1 C17 105.9(3) . .
O3 S1 C17 105.0(3) . .
O4 S2 O6 115.5(5) . .
O4 S2 O5 113.7(5) . .
O6 S2 O5 110.8(4) . .
O4 S2 C21 106.3(4) . .
O6 S2 C21 106.3(4) . .
O5 S2 C21 103.0(4) . .
S1 O2 Tb1 127.2(4) . 1_554
S1 O3 Tb1 147.7(3) . 2_554
S2 O5 Tb1 148.8(3) . 7
C22 O7 Tb1 114.1(7) . .
C22 O8 Tb1 122.4(8) . 7_556
C1 N1 C5 117.1(8) . .
C1 N1 Tb1 119.5(6) . .
C5 N1 Tb1 123.3(5) . .
C6 N2 C10 118.7(6) . .
C6 N2 Tb1 121.0(5) . .
C10 N2 Tb1 120.3(5) . .
C15 N3 C11 118.0(9) . .
C15 N3 Tb1 120.8(7) . .
C11 N3 Tb1 121.0(6) . .
N1 C1 C2 123.0(9) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 118.4(9) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C4 C3 C2 118.9(9) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C5 C4 C3 119.2(9) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 N1 123.2(7) . .
C4 C5 C6 122.5(7) . .
N1 C5 C6 114.3(7) . .
N2 C6 C7 122.7(7) . .
N2 C6 C5 116.7(6) . .
C7 C6 C5 120.6(7) . .
C6 C7 C8 118.9(7) . .
C6 C7 H7A 120.5 . .
C8 C7 H7A 120.5 . .
C9 C8 C7 118.4(7) . .
C9 C8 C16 122.2(7) . .
C7 C8 C16 119.3(7) . .
C8 C9 C10 119.5(7) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 121.7(7) . .
N2 C10 C11 117.1(7) . .
C9 C10 C11 121.2(7) . .
N3 C11 C12 119.4(9) . .
N3 C11 C10 116.6(8) . .
C12 C11 C10 123.9(8) . .
C11 C12 C13 123.3(10) . .
C11 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C14 C13 C12 115.3(11) . .
C14 C13 H13A 122.4 . .
C12 C13 H13A 122.4 . .
C13 C14 C15 120.3(10) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
N3 C15 C14 123.2(10) . .
N3 C15 H15A 118.4 . .
C14 C15 H15A 118.4 . .
C19 C16 C21 118.5(7) . .
C19 C16 C8 118.1(7) . .
C21 C16 C8 123.3(6) . .
C18 C17 C20 119.7(7) . .
C18 C17 S1 120.3(5) . .
C20 C17 S1 119.7(5) . .
C17 C18 C19 120.9(7) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C16 C19 C18 120.9(7) . .
C16 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C17 C20 C21 119.6(7) . .
C17 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C20 C21 C16 120.1(7) . .
C20 C21 S2 117.4(6) . .
C16 C21 S2 122.3(5) . .
O8 C22 O7 125.1(10) . .
O8 C22 C22 112.4(11) . 7_556
O7 C22 C22 122.4(12) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.325(6) 7
Tb1 O7 2.354(6) .
Tb1 O8 2.378(7) 7_556
Tb1 O3 2.393(5) 2_554
Tb1 O2 2.395(6) 1_556
Tb1 N1 2.460(7) .
Tb1 N3 2.492(8) .
Tb1 N2 2.518(6) .
S1 O1 1.434(6) .
S1 O2 1.454(6) .
S1 O3 1.459(5) .
S1 C17 1.768(7) .
S2 O4 1.434(9) .
S2 O6 1.443(7) .
S2 O5 1.468(6) .
S2 C21 1.765(8) .
O2 Tb1 2.395(6) 1_554
O3 Tb1 2.393(5) 2_554
O5 Tb1 2.325(6) 7
O7 C22 1.311(12) .
O8 C22 1.219(13) .
O8 Tb1 2.378(7) 7_556
N1 C1 1.344(11) .
N1 C5 1.370(10) .
N2 C6 1.341(10) .
N2 C10 1.343(10) .
N3 C15 1.343(13) .
N3 C11 1.356(11) .
C1 C2 1.395(15) .
C1 H1A 0.9500 .
C2 C3 1.396(15) .
C2 H2A 0.9500 .
C3 C4 1.388(13) .
C3 H3A 0.9500 .
C4 C5 1.363(12) .
C4 H4A 0.9500 .
C5 C6 1.501(10) .
C6 C7 1.389(10) .
C7 C8 1.391(11) .
C7 H7A 0.9500 .
C8 C9 1.387(11) .
C8 C16 1.493(10) .
C9 C10 1.397(11) .
C9 H9A 0.9500 .
C10 C11 1.462(12) .
C11 C12 1.379(14) .
C12 C13 1.388(15) .
C12 H12A 0.9500 .
C13 C14 1.367(18) .
C13 H13A 0.9500 .
C14 C15 1.382(17) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C19 1.366(10) .
C16 C21 1.415(10) .
C17 C18 1.362(11) .
C17 C20 1.388(10) .
C18 C19 1.401(10) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.406(10) .
C20 H20A 0.9500 .
C22 C22 1.49(2) 7_556
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 -14.8(5) . 1_554
O3 S1 O2 Tb1 113.7(4) . 1_554
C17 S1 O2 Tb1 -133.0(4) . 1_554
O1 S1 O3 Tb1 141.4(5) . 2_554
O2 S1 O3 Tb1 12.3(7) . 2_554
C17 S1 O3 Tb1 -101.6(6) . 2_554
O4 S2 O5 Tb1 -89.8(10) . 7
O6 S2 O5 Tb1 42.2(11) . 7
C21 S2 O5 Tb1 155.6(9) . 7
O5 Tb1 O7 C22 -74.2(6) 7 .
O8 Tb1 O7 C22 4.5(6) 7_556 .
O3 Tb1 O7 C22 138.0(5) 2_554 .
O2 Tb1 O7 C22 82.1(6) 1_556 .
N1 Tb1 O7 C22 -152.9(6) . .
N3 Tb1 O7 C22 -1.1(8) . .
N2 Tb1 O7 C22 -120.4(6) . .
O5 Tb1 N1 C1 -98.6(7) 7 .
O7 Tb1 N1 C1 -19.5(7) . .
O8 Tb1 N1 C1 -56.3(8) 7_556 .
O3 Tb1 N1 C1 111.6(7) 2_554 .
O2 Tb1 N1 C1 49.8(7) 1_556 .
N3 Tb1 N1 C1 -177.6(6) . .
N2 Tb1 N1 C1 -177.4(7) . .
O5 Tb1 N1 C5 78.3(6) 7 .
O7 Tb1 N1 C5 157.3(6) . .
O8 Tb1 N1 C5 120.5(6) 7_556 .
O3 Tb1 N1 C5 -71.5(6) 2_554 .
O2 Tb1 N1 C5 -133.4(5) 1_556 .
N3 Tb1 N1 C5 -0.8(7) . .
N2 Tb1 N1 C5 -0.6(5) . .
O5 Tb1 N2 C6 -82.3(5) 7 .
O7 Tb1 N2 C6 -35.3(7) . .
O8 Tb1 N2 C6 -138.5(5) 7_556 .
O3 Tb1 N2 C6 88.1(5) 2_554 .
O2 Tb1 N2 C6 110.8(6) 1_556 .
N1 Tb1 N2 C6 0.8(5) . .
N3 Tb1 N2 C6 -179.3(6) . .
O5 Tb1 N2 C10 96.7(6) 7 .
O7 Tb1 N2 C10 143.7(5) . .
O8 Tb1 N2 C10 40.5(6) 7_556 .
O3 Tb1 N2 C10 -92.9(5) 2_554 .
O2 Tb1 N2 C10 -70.3(6) 1_556 .
N1 Tb1 N2 C10 179.8(6) . .
N3 Tb1 N2 C10 -0.3(5) . .
O5 Tb1 N3 C15 109.6(8) 7 .
O7 Tb1 N3 C15 40.4(9) . .
O8 Tb1 N3 C15 35.0(8) 7_556 .
O3 Tb1 N3 C15 -108.2(8) 2_554 .
O2 Tb1 N3 C15 -36.1(8) 1_556 .
N1 Tb1 N3 C15 -177.0(7) . .
N2 Tb1 N3 C15 -177.1(8) . .
O5 Tb1 N3 C11 -75.9(7) 7 .
O7 Tb1 N3 C11 -145.2(6) . .
O8 Tb1 N3 C11 -150.5(7) 7_556 .
O3 Tb1 N3 C11 66.2(6) 2_554 .
O2 Tb1 N3 C11 138.3(6) 1_556 .
N1 Tb1 N3 C11 -2.5(8) . .
N2 Tb1 N3 C11 -2.7(6) . .
C5 N1 C1 C2 0.8(14) . .
Tb1 N1 C1 C2 177.8(8) . .
N1 C1 C2 C3 2.2(17) . .
C1 C2 C3 C4 -2.9(16) . .
C2 C3 C4 C5 0.6(14) . .
C3 C4 C5 N1 2.5(12) . .
C3 C4 C5 C6 -178.0(8) . .
C1 N1 C5 C4 -3.2(11) . .
Tb1 N1 C5 C4 179.9(6) . .
C1 N1 C5 C6 177.3(7) . .
Tb1 N1 C5 C6 0.4(8) . .
C10 N2 C6 C7 -1.7(10) . .
Tb1 N2 C6 C7 177.3(5) . .
C10 N2 C6 C5 -179.9(6) . .
Tb1 N2 C6 C5 -0.9(8) . .
C4 C5 C6 N2 -179.1(7) . .
N1 C5 C6 N2 0.4(9) . .
C4 C5 C6 C7 2.6(11) . .
N1 C5 C6 C7 -177.9(6) . .
N2 C6 C7 C8 -1.5(11) . .
C5 C6 C7 C8 176.6(6) . .
C6 C7 C8 C9 2.0(10) . .
C6 C7 C8 C16 177.8(6) . .
C7 C8 C9 C10 0.6(11) . .
C16 C8 C9 C10 -175.1(7) . .
C6 N2 C10 C9 4.5(10) . .
Tb1 N2 C10 C9 -174.5(5) . .
C6 N2 C10 C11 -178.0(7) . .
Tb1 N2 C10 C11 3.0(9) . .
C8 C9 C10 N2 -3.9(11) . .
C8 C9 C10 C11 178.6(7) . .
C15 N3 C11 C12 4.4(14) . .
Tb1 N3 C11 C12 -170.3(8) . .
C15 N3 C11 C10 179.9(9) . .
Tb1 N3 C11 C10 5.2(10) . .
N2 C10 C11 N3 -5.4(11) . .
C9 C10 C11 N3 172.2(7) . .
N2 C10 C11 C12 169.9(9) . .
C9 C10 C11 C12 -12.5(13) . .
N3 C11 C12 C13 0.2(17) . .
C10 C11 C12 C13 -175.0(11) . .
C11 C12 C13 C14 -7(2) . .
C12 C13 C14 C15 8(2) . .
C11 N3 C15 C14 -2.4(16) . .
Tb1 N3 C15 C14 172.3(9) . .
C13 C14 C15 N3 -4(2) . .
C9 C8 C16 C19 121.4(8) . .
C7 C8 C16 C19 -54.2(10) . .
C9 C8 C16 C21 -56.2(11) . .
C7 C8 C16 C21 128.2(8) . .
O1 S1 C17 C18 55.3(7) . .
O2 S1 C17 C18 177.6(7) . .
O3 S1 C17 C18 -65.3(7) . .
O1 S1 C17 C20 -118.5(6) . .
O2 S1 C17 C20 3.8(7) . .
O3 S1 C17 C20 120.9(6) . .
C20 C17 C18 C19 -6.1(13) . .
S1 C17 C18 C19 -179.9(7) . .
C21 C16 C19 C18 3.0(12) . .
C8 C16 C19 C18 -174.7(8) . .
C17 C18 C19 C16 1.7(13) . .
C18 C17 C20 C21 5.7(11) . .
S1 C17 C20 C21 179.6(6) . .
C17 C20 C21 C16 -1.0(11) . .
C17 C20 C21 S2 -175.1(6) . .
C19 C16 C21 C20 -3.3(11) . .
C8 C16 C21 C20 174.3(7) . .
C19 C16 C21 S2 170.5(6) . .
C8 C16 C21 S2 -11.9(11) . .
O4 S2 C21 C20 -91.2(7) . .
O6 S2 C21 C20 145.2(6) . .
O5 S2 C21 C20 28.6(7) . .
O4 S2 C21 C16 94.8(8) . .
O6 S2 C21 C16 -28.8(8) . .
O5 S2 C21 C16 -145.4(7) . .
Tb1 O8 C22 O7 175.2(6) 7_556 .
Tb1 O8 C22 C22 -2.5(13) 7_556 7_556
Tb1 O7 C22 O8 177.0(8) . .
Tb1 O7 C22 C22 -5.5(13) . 7_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 -0.030 0.250 105 42 ' '
2 0.500 0.470 0.250 105 42 ' '
3 0.500 0.530 0.750 105 41 ' '
4 1.000 1.030 0.750 105 41 ' '
