#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226424.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_7226424
loop_
_publ_author_name
'Rong, Jiewei'
'Zhang, Wenwei'
'Bai, Junfeng'
_publ_section_title
;
 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C59 H58 N6 O18 S5 Tb2'
_chemical_formula_weight         1617.25
_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
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                109.8680(10)
_cell_angle_beta                 111.2610(10)
_cell_angle_gamma                96.8580(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0290(7)
_cell_length_b                   16.2743(7)
_cell_length_c                   17.1155(7)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.24
_cell_volume                     3760.3(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27318
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.6259
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         18420
_refine_ls_number_restraints     758
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0565
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                12989
_reflns_number_total             18420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           tb_a
_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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226417--7226424.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226424
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 0.30903(2) 0.30602(2) 0.10621(2) 0.02954(10) Uani 1 1 d .
Tb2 Tb 1.310086(19) 0.82204(2) 1.13686(2) 0.02637(10) Uani 1 1 d .
S1 S 0.31009(16) 0.07725(15) -0.00428(15) 0.0524(5) Uani 1 1 d .
S2 S 0.2362(2) 0.48346(18) 0.0426(2) 0.0913(11) Uani 1 1 d U
S4 S 1.47341(13) 0.71935(15) 1.07915(15) 0.0479(5) Uani 1 1 d .
S5 S 1.07055(14) 0.82597(17) 1.03561(16) 0.0537(5) Uani 1 1 d .
S6 S 1.35029(19) 1.05344(17) 1.3106(2) 0.0766(8) Uani 1 1 d U
O1 O 0.3212(3) 0.2748(4) -0.0424(3) 0.0399(12) Uani 1 1 d .
O2 O 0.1942(3) 0.1992(3) -0.0484(3) 0.0382(11) Uani 1 1 d .
O3 O 0.2990(3) 0.2546(5) -0.7769(4) 0.0577(17) Uani 1 1 d .
O4 O 0.1665(4) 0.2474(4) -0.8815(4) 0.0523(15) Uani 1 1 d .
O5 O -0.5324(3) -0.1325(4) -0.7390(3) 0.0388(12) Uani 1 1 d .
O6 O -0.5438(3) -0.0980(3) -0.8555(3) 0.0339(11) Uani 1 1 d .
O7 O 0.4520(3) 0.4261(4) 0.1391(4) 0.0486(14) Uani 1 1 d .
O8 O 0.4664(3) 0.3439(4) 0.2192(4) 0.0547(15) Uani 1 1 d .
O9 O 1.2238(4) 0.7024(4) 0.1586(4) 0.0444(13) Uani 1 1 d .
O10 O 1.2950(4) 0.8332(4) 0.2778(4) 0.0514(14) Uani 1 1 d .
O11 O 1.2709(3) 0.8213(3) 0.9854(3) 0.0397(11) Uani 1 1 d .
O12 O 1.1834(4) 0.7004(4) 0.9754(3) 0.0455(13) Uani 1 1 d .
O13 O 0.3536(4) 0.1685(4) 0.0758(4) 0.0519(14) Uani 1 1 d .
O14 O 0.2201(4) 0.3901(4) 0.0399(4) 0.0537(14) Uani 1 1 d .
O15 O 0.3182(5) 0.4368(5) 0.2319(5) 0.077(2) Uani 1 1 d .
H15A H 0.2882 0.4701 0.2018 0.092 Uiso 1 1 calc R
O16 O 1.3797(3) 0.7059(3) 1.0825(4) 0.0434(12) Uani 1 1 d .
O17 O 1.1661(3) 0.8594(4) 1.1109(4) 0.0456(13) Uani 1 1 d .
O18 O 1.3397(4) 0.9820(3) 1.2192(4) 0.0530(15) Uani 1 1 d .
N1 N -0.0540(4) 0.0926(4) -0.5128(4) 0.0366(14) Uani 1 1 d .
N2 N -0.0639(4) 0.1013(4) -0.6509(4) 0.0323(12) Uani 1 1 d .
N3 N 0.0804(3) 0.1623(5) -0.5172(4) 0.0394(14) Uani 1 1 d .
N4 N 0.9362(4) 0.5937(4) 0.5000(4) 0.0366(14) Uani 1 1 d .
N5 N 0.9387(4) 0.6079(4) 0.3669(4) 0.0371(14) Uani 1 1 d .
N6 N 1.0751(4) 0.6738(4) 0.5084(4) 0.0364(13) Uani 1 1 d .
C1 C 0.2376(5) 0.2240(5) -0.0877(5) 0.0340(12) Uani 1 1 d U
C2 C 0.1880(5) 0.1992(5) -0.1883(5) 0.0352(11) Uani 1 1 d U
C3 C 0.0945(5) 0.1515(5) -0.2355(5) 0.0419(12) Uani 1 1 d U
H3 H 0.0643 0.1328 -0.2046 0.050 Uiso 1 1 calc R
C4 C 0.2328(5) 0.2206(5) -0.2380(5) 0.0388(12) Uani 1 1 d U
H4 H 0.2964 0.2493 -0.2082 0.047 Uiso 1 1 calc R
C5 C 0.0459(5) 0.1317(5) -0.3269(5) 0.0432(12) Uani 1 1 d U
H5 H -0.0173 0.1016 -0.3569 0.052 Uiso 1 1 calc R
C6 C 0.1850(5) 0.2003(5) -0.3299(5) 0.0394(12) Uani 1 1 d U
H6 H 0.2158 0.2160 -0.3617 0.047 Uiso 1 1 calc R
C7 C 0.0899(5) 0.1558(5) -0.3752(5) 0.0366(11) Uani 1 1 d U
C8 C 0.0366(5) 0.1355(5) -0.4742(5) 0.0364(13) Uani 1 1 d U
C9 C 0.0287(5) 0.1443(5) -0.6056(5) 0.0345(12) Uani 1 1 d U
C10 C 0.0747(5) 0.1706(5) -0.6576(5) 0.0379(11) Uani 1 1 d U
C11 C 0.0233(5) 0.1579(5) -0.7474(5) 0.0417(12) Uani 1 1 d U
H11 H -0.0410 0.1334 -0.7755 0.050 Uiso 1 1 calc R
C12 C 0.0671(5) 0.1814(5) -0.7947(5) 0.0448(12) Uani 1 1 d U
H12 H 0.0318 0.1739 -0.8546 0.054 Uiso 1 1 calc R
C13 C 0.1626(5) 0.2161(5) -0.7557(5) 0.0401(11) Uani 1 1 d U
C14 C 0.2134(5) 0.2394(5) -0.8081(5) 0.0417(14) Uani 1 1 d U
C15 C 0.2157(5) 0.2283(5) -0.6660(5) 0.0438(12) Uani 1 1 d U
H15 H 0.2804 0.2492 -0.6398 0.053 Uiso 1 1 calc R
C16 C 0.1704(5) 0.2087(5) -0.6157(5) 0.0419(12) Uani 1 1 d U
H16 H 0.2045 0.2212 -0.5539 0.050 Uiso 1 1 calc R
C17 C -0.1005(5) 0.0792(5) -0.6008(5) 0.0317(12) Uani 1 1 d U
C18 C -0.2028(5) 0.0327(5) -0.6453(5) 0.0339(11) Uani 1 1 d U
C19 C -0.2563(5) 0.0206(5) -0.7360(5) 0.0379(12) Uani 1 1 d U
H19 H -0.2290 0.0403 -0.7684 0.045 Uiso 1 1 calc R
C20 C -0.2444(5) 0.0065(5) -0.5977(5) 0.0368(11) Uani 1 1 d U
H20 H -0.2089 0.0176 -0.5367 0.044 Uiso 1 1 calc R
C21 C -0.3516(5) -0.0219(5) -0.7764(5) 0.0377(12) Uani 1 1 d U
H21 H -0.3875 -0.0315 -0.8369 0.045 Uiso 1 1 calc R
C22 C -0.3408(5) -0.0373(5) -0.6398(5) 0.0358(11) Uani 1 1 d U
H22 H -0.3689 -0.0576 -0.6083 0.043 Uiso 1 1 calc R
C23 C -0.3926(5) -0.0492(5) -0.7307(5) 0.0343(11) Uani 1 1 d U
C24 C -0.4959(4) -0.0954(4) -0.7784(4) 0.0291(11) Uani 1 1 d U
C25 C 0.5004(5) 0.4044(5) 0.2000(5) 0.0428(14) Uani 1 1 d U
C26 C 0.6057(5) 0.4499(5) 0.2556(5) 0.0412(12) Uani 1 1 d U
C27 C 0.6557(5) 0.4305(5) 0.3284(6) 0.0465(13) Uani 1 1 d U
H27 H 0.6263 0.3894 0.3434 0.056 Uiso 1 1 calc R
C28 C 0.6503(5) 0.5097(5) 0.2325(5) 0.0426(12) Uani 1 1 d U
H28 H 0.6165 0.5234 0.1838 0.051 Uiso 1 1 calc R
C29 C 0.7506(5) 0.4730(5) 0.3791(6) 0.0453(13) Uani 1 1 d U
H29 H 0.7847 0.4612 0.4290 0.054 Uiso 1 1 calc R
C30 C 0.7449(5) 0.5487(5) 0.2817(5) 0.0384(12) Uani 1 1 d U
H30 H 0.7752 0.5864 0.2640 0.046 Uiso 1 1 calc R
C31 C 0.7947(5) 0.5329(5) 0.3557(5) 0.0370(11) Uani 1 1 d U
C32 C 0.8946(5) 0.5814(5) 0.4115(5) 0.0352(13) Uani 1 1 d U
C33 C 1.0292(5) 0.6523(5) 0.4182(5) 0.0351(12) Uani 1 1 d U
C34 C 1.0819(5) 0.6800(5) 0.3706(5) 0.0386(11) Uani 1 1 d U
C35 C 1.0534(5) 0.6329(5) 0.2787(5) 0.0441(13) Uani 1 1 d U
H35 H 0.9992 0.5849 0.2444 0.053 Uiso 1 1 calc R
C36 C 1.1053(5) 0.6565(5) 0.2366(5) 0.0444(13) Uani 1 1 d U
H36 H 1.0871 0.6221 0.1743 0.053 Uiso 1 1 calc R
C37 C 1.1826(5) 0.7294(5) 0.2843(5) 0.0374(11) Uani 1 1 d U
C38 C 1.2362(5) 0.7557(5) 0.2374(5) 0.0350(12) Uani 1 1 d U
C39 C 1.2091(5) 0.7780(5) 0.3755(5) 0.0419(12) Uani 1 1 d U
H39 H 1.2601 0.8293 0.4084 0.050 Uiso 1 1 calc R
C40 C 1.1607(5) 0.7521(5) 0.4208(5) 0.0425(13) Uani 1 1 d U
H40 H 1.1816 0.7832 0.4841 0.051 Uiso 1 1 calc R
C41 C 1.0255(5) 0.6422(5) 0.5466(5) 0.0328(12) Uani 1 1 d U
C42 C 1.0736(5) 0.6641(5) 0.6453(5) 0.0352(11) Uani 1 1 d U
C43 C 1.0346(5) 0.6218(5) 0.6876(5) 0.0383(12) Uani 1 1 d U
H43 H 0.9782 0.5765 0.6526 0.046 Uiso 1 1 calc R
C44 C 1.1584(5) 0.7291(5) 0.6987(5) 0.0388(12) Uani 1 1 d U
H44 H 1.1866 0.7562 0.6714 0.047 Uiso 1 1 calc R
C45 C 1.0797(5) 0.6471(5) 0.7817(5) 0.0395(12) Uani 1 1 d U
H45 H 1.0531 0.6186 0.8091 0.047 Uiso 1 1 calc R
C46 C 1.2020(5) 0.7545(5) 0.7934(5) 0.0383(12) Uani 1 1 d U
H46 H 1.2583 0.7997 0.8290 0.046 Uiso 1 1 calc R
C47 C 1.1627(5) 0.7133(5) 0.8352(5) 0.0339(11) Uani 1 1 d U
C48 C 1.2087(5) 0.7458(4) 0.9383(5) 0.0314(12) Uani 1 1 d U
C49 C 0.3929(6) 0.0158(6) 0.0231(7) 0.061(2) Uani 1 1 d U
H49A H 0.4469 0.0391 0.0168 0.091 Uiso 1 1 calc R
H49B H 0.3658 -0.0474 -0.0180 0.091 Uiso 1 1 calc R
H49C H 0.4107 0.0226 0.0854 0.091 Uiso 1 1 calc R
C50 C 0.2256(7) 0.0230(7) 0.0185(8) 0.075(3) Uani 1 1 d U
H50A H 0.2522 0.0317 0.0818 0.113 Uiso 1 1 calc R
H50B H 0.2046 -0.0409 -0.0207 0.113 Uiso 1 1 calc R
H50C H 0.1737 0.0485 0.0067 0.113 Uiso 1 1 calc R
C51 C 0.2384(13) 0.4685(13) -0.0746(14) 0.163(6) Uani 1 1 d U
H51A H 0.2915 0.4482 -0.0774 0.245 Uiso 1 1 calc R
H51B H 0.2423 0.5256 -0.0798 0.245 Uiso 1 1 calc R
H51C H 0.1825 0.4243 -0.1243 0.245 Uiso 1 1 calc R
C52 C 0.1227(8) 0.5010(8) 0.0066(9) 0.094(4) Uani 1 1 d U
H52A H 0.0790 0.4477 -0.0462 0.142 Uiso 1 1 calc R
H52B H 0.1240 0.5522 -0.0093 0.142 Uiso 1 1 calc R
H52C H 0.1041 0.5124 0.0558 0.142 Uiso 1 1 calc R
C55 C 1.4547(6) 0.7347(6) 0.9787(6) 0.056(2) Uani 1 1 d U
H55A H 1.4097 0.6819 0.9264 0.084 Uiso 1 1 calc R
H55B H 1.5123 0.7437 0.9732 0.084 Uiso 1 1 calc R
H55C H 1.4319 0.7871 0.9813 0.084 Uiso 1 1 calc R
C56 C 1.4879(7) 0.6123(7) 1.0412(7) 0.070(3) Uani 1 1 d U
H56A H 1.5019 0.5918 1.0897 0.105 Uiso 1 1 calc R
H56B H 1.5383 0.6138 1.0235 0.105 Uiso 1 1 calc R
H56C H 1.4317 0.5713 0.9891 0.105 Uiso 1 1 calc R
C57 C 1.0117(7) 0.7329(7) 1.0427(8) 0.075(3) Uani 1 1 d U
H57A H 1.0343 0.6816 1.0217 0.112 Uiso 1 1 calc R
H57B H 0.9461 0.7181 1.0048 0.112 Uiso 1 1 calc R
H57C H 1.0223 0.7479 1.1054 0.112 Uiso 1 1 calc R
C58 C 1.0153(6) 0.9067(6) 1.0737(7) 0.066(3) Uani 1 1 d U
H58A H 1.0250 0.9170 1.1354 0.099 Uiso 1 1 calc R
H58B H 0.9497 0.8848 1.0339 0.099 Uiso 1 1 calc R
H58C H 1.0407 0.9626 1.0727 0.099 Uiso 1 1 calc R
C59 C 1.2490(9) 1.0193(9) 1.3286(10) 0.105(4) Uani 1 1 d U
H59A H 1.1945 1.0220 1.2824 0.158 Uiso 1 1 calc R
H59B H 1.2574 1.0596 1.3885 0.158 Uiso 1 1 calc R
H59C H 1.2416 0.9583 1.3243 0.158 Uiso 1 1 calc R
C60 C 1.4360(9) 1.0402(9) 1.4016(9) 0.101(4) Uani 1 1 d U
H60A H 1.4258 0.9768 1.3893 0.152 Uiso 1 1 calc R
H60B H 1.4322 1.0727 1.4581 0.152 Uiso 1 1 calc R
H60C H 1.4965 1.0638 1.4069 0.152 Uiso 1 1 calc R
C61 C 0.3408(8) 0.4885(8) 0.3182(8) 0.083(3) Uani 1 1 d U
H61A H 0.2873 0.4805 0.3305 0.125 Uiso 1 1 calc R
H61B H 0.3625 0.5510 0.3298 0.125 Uiso 1 1 calc R
H61C H 0.3893 0.4721 0.3574 0.125 Uiso 1 1 calc 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'
Tb Tb -0.1723 4.1537 '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'
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
O14 Tb1 O13 145.0(2) . .
O14 Tb1 O8 133.3(2) . .
O13 Tb1 O8 73.8(2) . .
O14 Tb1 O15 73.7(2) . .
O13 Tb1 O15 141.0(2) . .
O8 Tb1 O15 77.2(2) . .
O14 Tb1 O2 72.96(19) . .
O13 Tb1 O2 73.75(18) . .
O8 Tb1 O2 144.2(2) . .
O15 Tb1 O2 138.6(2) . .
O14 Tb1 O3 128.2(2) . 1_556
O13 Tb1 O3 74.5(2) . 1_556
O8 Tb1 O3 74.06(19) . 1_556
O15 Tb1 O3 72.9(2) . 1_556
O2 Tb1 O3 110.87(18) . 1_556
O14 Tb1 O4 83.8(2) . 1_556
O13 Tb1 O4 96.2(2) . 1_556
O8 Tb1 O4 126.01(19) . 1_556
O15 Tb1 O4 80.3(2) . 1_556
O2 Tb1 O4 72.33(17) . 1_556
O3 Tb1 O4 52.47(17) 1_556 1_556
O14 Tb1 O1 74.79(19) . .
O13 Tb1 O1 76.71(19) . .
O8 Tb1 O1 104.89(18) . .
O15 Tb1 O1 136.7(2) . .
O2 Tb1 O1 52.72(15) . .
O3 Tb1 O1 150.2(2) 1_556 .
O4 Tb1 O1 124.59(17) 1_556 .
O14 Tb1 O7 85.71(18) . .
O13 Tb1 O7 104.4(2) . .
O8 Tb1 O7 52.19(19) . .
O15 Tb1 O7 76.6(2) . .
O2 Tb1 O7 124.10(17) . .
O3 Tb1 O7 122.54(18) 1_556 .
O4 Tb1 O7 156.5(2) 1_556 .
O1 Tb1 O7 72.14(17) . .
O14 Tb1 C1 69.1(2) . .
O13 Tb1 C1 76.30(19) . .
O8 Tb1 C1 128.6(2) . .
O15 Tb1 C1 142.7(2) . .
O2 Tb1 C1 26.16(17) . .
O3 Tb1 C1 134.5(2) 1_556 .
O4 Tb1 C1 97.76(19) 1_556 .
O1 Tb1 C1 26.85(16) . .
O7 Tb1 C1 98.02(19) . .
O14 Tb1 C14 106.3(2) . 1_556
O13 Tb1 C14 85.7(2) . 1_556
O8 Tb1 C14 99.5(2) . 1_556
O15 Tb1 C14 73.9(2) . 1_556
O2 Tb1 C14 92.72(19) . 1_556
O3 Tb1 C14 25.85(19) 1_556 1_556
O4 Tb1 C14 26.66(19) 1_556 1_556
O1 Tb1 C14 144.28(19) . 1_556
O7 Tb1 C14 143.2(2) . 1_556
C1 Tb1 C14 118.8(2) . 1_556
O14 Tb1 C25 109.9(2) . .
O13 Tb1 C25 88.9(2) . .
O8 Tb1 C25 26.2(2) . .
O15 Tb1 C25 75.6(2) . .
O2 Tb1 C25 139.54(19) . .
O3 Tb1 C25 98.6(2) 1_556 .
O4 Tb1 C25 147.2(2) 1_556 .
O1 Tb1 C25 88.15(19) . .
O7 Tb1 C25 26.0(2) . .
C1 Tb1 C25 114.9(2) . .
C14 Tb1 C25 122.8(2) 1_556 .
O17 Tb2 O18 70.49(19) . .
O17 Tb2 O16 143.80(18) . .
O18 Tb2 O16 143.79(19) . .
O17 Tb2 O11 81.05(18) . .
O18 Tb2 O11 97.10(19) . .
O16 Tb2 O11 82.51(18) . .
O17 Tb2 O5 139.47(18) . 1_767
O18 Tb2 O5 76.18(19) . 1_767
O16 Tb2 O5 75.18(18) . 1_767
O11 Tb2 O5 126.16(16) . 1_767
O17 Tb2 O10 78.46(19) . 1_556
O18 Tb2 O10 77.2(2) . 1_556
O16 Tb2 O10 113.9(2) . 1_556
O11 Tb2 O10 159.47(19) . 1_556
O5 Tb2 O10 72.13(16) 1_767 1_556
O17 Tb2 O9 78.97(19) . 1_556
O18 Tb2 O9 125.47(19) . 1_556
O16 Tb2 O9 82.73(18) . 1_556
O11 Tb2 O9 121.76(17) . 1_556
O5 Tb2 O9 103.35(18) 1_767 1_556
O10 Tb2 O9 52.71(18) 1_556 1_556
O17 Tb2 O6 130.47(18) . 1_767
O18 Tb2 O6 71.02(18) . 1_767
O16 Tb2 O6 74.17(17) . 1_767
O11 Tb2 O6 74.05(16) . 1_767
O5 Tb2 O6 53.00(15) 1_767 1_767
O10 Tb2 O6 121.06(16) 1_556 1_767
O9 Tb2 O6 150.23(17) 1_556 1_767
O17 Tb2 O12 71.92(18) . .
O18 Tb2 O12 133.89(19) . .
O16 Tb2 O12 72.63(18) . .
O11 Tb2 O12 51.15(16) . .
O5 Tb2 O12 147.74(18) 1_767 .
O10 Tb2 O12 119.80(17) 1_556 .
O9 Tb2 O12 70.65(17) 1_556 .
O6 Tb2 O12 118.13(16) 1_767 .
O17 Tb2 C38 74.2(2) . 1_556
O18 Tb2 C38 100.4(2) . 1_556
O16 Tb2 C38 101.4(2) . 1_556
O11 Tb2 C38 142.63(19) . 1_556
O5 Tb2 C38 90.17(18) 1_767 1_556
O10 Tb2 C38 26.65(19) 1_556 1_556
O9 Tb2 C38 26.41(18) 1_556 1_556
O6 Tb2 C38 143.08(18) 1_767 1_556
O12 Tb2 C38 94.07(18) . 1_556
O17 Tb2 C24 141.18(19) . 1_767
O18 Tb2 C24 70.90(19) . 1_767
O16 Tb2 C24 73.51(18) . 1_767
O11 Tb2 C24 99.88(18) . 1_767
O5 Tb2 C24 26.89(17) 1_767 1_767
O10 Tb2 C24 96.81(18) 1_556 1_767
O9 Tb2 C24 128.52(19) 1_556 1_767
O6 Tb2 C24 26.12(16) 1_767 1_767
O12 Tb2 C24 137.68(18) . 1_767
C38 Tb2 C24 116.98(19) 1_556 1_767
O17 Tb2 C48 75.78(19) . .
O18 Tb2 C48 117.5(2) . .
O16 Tb2 C48 75.45(19) . .
O11 Tb2 C48 25.71(17) . .
O5 Tb2 C48 142.10(17) 1_767 .
O10 Tb2 C48 142.94(18) 1_556 .
O9 Tb2 C48 96.12(18) 1_556 .
O6 Tb2 C48 95.97(17) 1_767 .
O12 Tb2 C48 25.47(16) . .
C38 Tb2 C48 118.8(2) 1_556 .
C24 Tb2 C48 119.91(19) 1_767 .
O13 S1 C50 103.6(5) . .
O13 S1 C49 103.4(4) . .
C50 S1 C49 98.1(5) . .
O14 S2 C52 104.3(5) . .
O14 S2 C51 105.4(6) . .
C52 S2 C51 92.0(7) . .
O16 S4 C56 105.3(4) . .
O16 S4 C55 106.0(4) . .
C56 S4 C55 96.6(5) . .
O17 S5 C58 104.1(4) . .
O17 S5 C57 107.1(4) . .
C58 S5 C57 100.2(5) . .
O18 S6 C60 108.5(5) . .
O18 S6 C59 108.3(5) . .
C60 S6 C59 99.0(7) . .
C1 O1 Tb1 90.6(4) . .
C1 O2 Tb1 94.0(4) . .
C14 O3 Tb1 93.7(5) . 1_554
C14 O4 Tb1 92.2(4) . 1_554
C24 O5 Tb2 92.9(4) . 1_343
C24 O6 Tb2 92.9(4) . 1_343
C25 O7 Tb1 88.9(5) . .
C25 O8 Tb1 96.6(5) . .
C38 O9 Tb2 93.0(4) . 1_554
C38 O10 Tb2 92.8(4) . 1_554
C48 O11 Tb2 98.0(4) . .
C48 O12 Tb2 89.1(4) . .
S1 O13 Tb1 132.3(3) . .
S2 O14 Tb1 137.0(4) . .
C61 O15 Tb1 156.0(8) . .
C61 O15 H15A 102.0 . .
Tb1 O15 H15A 102.0 . .
S4 O16 Tb2 127.0(3) . .
S5 O17 Tb2 137.4(3) . .
S6 O18 Tb2 142.1(4) . .
C8 N1 C17 114.9(6) . .
C17 N2 C9 114.8(6) . .
C8 N3 C9 116.4(6) . .
C41 N4 C32 115.9(6) . .
C33 N5 C32 115.2(6) . .
C33 N6 C41 115.7(6) . .
O2 C1 O1 121.3(6) . .
O2 C1 C2 118.9(6) . .
O1 C1 C2 119.6(6) . .
O2 C1 Tb1 59.8(3) . .
O1 C1 Tb1 62.5(3) . .
C2 C1 Tb1 165.5(5) . .
C3 C2 C4 118.2(7) . .
C3 C2 C1 119.5(6) . .
C4 C2 C1 122.3(6) . .
C5 C3 C2 120.8(7) . .
C5 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C6 C4 C2 121.4(7) . .
C6 C4 H4 119.3 . .
C2 C4 H4 119.3 . .
C3 C5 C7 120.8(7) . .
C3 C5 H5 119.6 . .
C7 C5 H5 119.6 . .
C4 C6 C7 119.5(7) . .
C4 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C5 C7 C6 119.3(7) . .
C5 C7 C8 120.6(6) . .
C6 C7 C8 120.1(6) . .
N3 C8 N1 124.6(6) . .
N3 C8 C7 118.8(6) . .
N1 C8 C7 116.6(6) . .
N3 C9 N2 123.5(6) . .
N3 C9 C10 118.6(6) . .
N2 C9 C10 117.9(6) . .
C11 C10 C16 119.8(6) . .
C11 C10 C9 120.6(6) . .
C16 C10 C9 119.6(7) . .
C12 C11 C10 119.7(7) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 121.6(7) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C15 119.6(7) . .
C12 C13 C14 122.5(7) . .
C15 C13 C14 117.8(7) . .
O3 C14 O4 121.4(7) . .
O3 C14 C13 120.1(7) . .
O4 C14 C13 118.4(7) . .
O3 C14 Tb1 60.4(4) . 1_554
O4 C14 Tb1 61.1(4) . 1_554
C13 C14 Tb1 172.7(6) . 1_554
C13 C15 C16 118.9(7) . .
C13 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C10 C16 C15 120.1(7) . .
C10 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
N2 C17 N1 125.8(6) . .
N2 C17 C18 118.1(6) . .
N1 C17 C18 116.1(6) . .
C20 C18 C19 120.1(6) . .
C20 C18 C17 121.0(6) . .
C19 C18 C17 118.8(6) . .
C21 C19 C18 118.2(6) . .
C21 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C18 C20 C22 120.9(7) . .
C18 C20 H20 119.5 . .
C22 C20 H20 119.5 . .
C23 C21 C19 121.9(7) . .
C23 C21 H21 119.0 . .
C19 C21 H21 119.0 . .
C23 C22 C20 117.7(6) . .
C23 C22 H22 121.1 . .
C20 C22 H22 121.1 . .
C21 C23 C22 121.0(6) . .
C21 C23 C24 119.3(6) . .
C22 C23 C24 119.7(6) . .
O6 C24 O5 121.2(6) . .
O6 C24 C23 119.9(6) . .
O5 C24 C23 118.9(6) . .
O6 C24 Tb2 61.0(3) . 1_343
O5 C24 Tb2 60.2(3) . 1_343
C23 C24 Tb2 178.2(5) . 1_343
O7 C25 O8 122.3(7) . .
O7 C25 C26 121.2(7) . .
O8 C25 C26 116.6(7) . .
O7 C25 Tb1 65.1(4) . .
O8 C25 Tb1 57.1(4) . .
C26 C25 Tb1 173.6(6) . .
C27 C26 C28 120.1(7) . .
C27 C26 C25 119.6(7) . .
C28 C26 C25 120.3(7) . .
C26 C27 C29 119.2(7) . .
C26 C27 H27 120.4 . .
C29 C27 H27 120.4 . .
C30 C28 C26 119.8(7) . .
C30 C28 H28 120.1 . .
C26 C28 H28 120.1 . .
C31 C29 C27 120.4(7) . .
C31 C29 H29 119.8 . .
C27 C29 H29 119.8 . .
C31 C30 C28 120.9(7) . .
C31 C30 H30 119.6 . .
C28 C30 H30 119.6 . .
C30 C31 C29 119.6(7) . .
C30 C31 C32 119.6(6) . .
C29 C31 C32 120.8(7) . .
N4 C32 N5 124.4(6) . .
N4 C32 C31 120.0(6) . .
N5 C32 C31 115.6(6) . .
N5 C33 N6 124.7(6) . .
N5 C33 C34 117.0(6) . .
N6 C33 C34 118.3(6) . .
C35 C34 C40 120.1(7) . .
C35 C34 C33 120.4(6) . .
C40 C34 C33 119.5(6) . .
C34 C35 C36 119.7(7) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C37 C36 C35 121.5(7) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C39 C37 C36 118.6(7) . .
C39 C37 C38 120.5(6) . .
C36 C37 C38 120.9(7) . .
O9 C38 O10 119.9(6) . .
O9 C38 C37 121.0(6) . .
O10 C38 C37 119.1(6) . .
O9 C38 Tb2 60.6(3) . 1_554
O10 C38 Tb2 60.5(4) . 1_554
C37 C38 Tb2 168.7(5) . 1_554
C37 C39 C40 120.9(7) . .
C37 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C34 C40 C39 119.1(7) . .
C34 C40 H40 120.5 . .
C39 C40 H40 120.5 . .
N4 C41 N6 123.8(6) . .
N4 C41 C42 118.9(6) . .
N6 C41 C42 117.3(6) . .
C44 C42 C43 118.6(7) . .
C44 C42 C41 119.8(6) . .
C43 C42 C41 121.6(6) . .
C45 C43 C42 120.1(7) . .
C45 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C42 C44 C46 120.4(6) . .
C42 C44 H44 119.8 . .
C46 C44 H44 119.8 . .
C47 C45 C43 121.4(7) . .
C47 C45 H45 119.3 . .
C43 C45 H45 119.3 . .
C47 C46 C44 120.8(7) . .
C47 C46 H46 119.6 . .
C44 C46 H46 119.6 . .
C45 C47 C46 118.7(7) . .
C45 C47 C48 121.6(6) . .
C46 C47 C48 119.6(6) . .
O12 C48 O11 121.7(6) . .
O12 C48 C47 120.2(6) . .
O11 C48 C47 118.1(6) . .
O12 C48 Tb2 65.4(4) . .
O11 C48 Tb2 56.3(3) . .
C47 C48 Tb2 174.3(5) . .
S1 C49 H49A 109.5 . .
S1 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
S1 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
S2 C51 H51A 109.5 . .
S2 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
S2 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
S2 C52 H52A 109.5 . .
S2 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
S2 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
S4 C55 H55A 109.5 . .
S4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
S4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
S4 C56 H56A 109.5 . .
S4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
S4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
S5 C57 H57A 109.5 . .
S5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S5 C58 H58A 109.5 . .
S5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
S5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S6 C59 H59A 109.5 . .
S6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
S6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S6 C60 H60A 109.5 . .
S6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O15 C61 H61A 109.5 . .
O15 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O15 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O14 2.354(5) .
Tb1 O13 2.377(5) .
Tb1 O8 2.400(5) .
Tb1 O15 2.401(6) .
Tb1 O2 2.447(5) .
Tb1 O3 2.464(5) 1_556
Tb1 O4 2.477(5) 1_556
Tb1 O1 2.505(5) .
Tb1 O7 2.576(5) .
Tb1 C1 2.824(7) .
Tb1 C14 2.826(7) 1_556
Tb1 C25 2.839(7) .
Tb2 O17 2.380(5) .
Tb2 O18 2.391(5) .
Tb2 O16 2.396(5) .
Tb2 O11 2.432(5) .
Tb2 O5 2.456(4) 1_767
Tb2 O10 2.459(5) 1_556
Tb2 O9 2.463(5) 1_556
Tb2 O6 2.476(4) 1_767
Tb2 O12 2.633(5) .
Tb2 C38 2.822(7) 1_556
Tb2 C24 2.826(6) 1_767
Tb2 C48 2.894(7) .
S1 O13 1.498(6) .
S1 C50 1.760(10) .
S1 C49 1.779(9) .
S2 O14 1.493(6) .
S2 C52 1.789(11) .
S2 C51 1.950(19) .
S4 O16 1.517(5) .
S4 C56 1.718(10) .
S4 C55 1.745(9) .
S5 O17 1.482(5) .
S5 C58 1.746(9) .
S5 C57 1.751(11) .
S6 O18 1.534(6) .
S6 C60 1.762(13) .
S6 C59 1.817(13) .
O1 C1 1.275(8) .
O2 C1 1.248(8) .
O3 C14 1.235(9) .
O3 Tb1 2.464(5) 1_554
O4 C14 1.269(9) .
O4 Tb1 2.477(5) 1_554
O5 C24 1.280(8) .
O5 Tb2 2.456(4) 1_343
O6 C24 1.246(8) .
O6 Tb2 2.476(4) 1_343
O7 C25 1.243(9) .
O8 C25 1.263(9) .
O9 C38 1.257(8) .
O9 Tb2 2.462(5) 1_554
O10 C38 1.267(8) .
O10 Tb2 2.460(5) 1_554
O11 C48 1.268(8) .
O12 C48 1.245(8) .
O15 C61 1.309(12) .
O15 H15A 0.9300 .
N1 C8 1.334(8) .
N1 C17 1.340(8) .
N2 C17 1.317(8) .
N2 C9 1.357(8) .
N3 C8 1.321(9) .
N3 C9 1.340(9) .
N4 C41 1.335(8) .
N4 C32 1.345(9) .
N5 C33 1.339(8) .
N5 C32 1.347(8) .
N6 C33 1.340(9) .
N6 C41 1.354(8) .
C1 C2 1.490(9) .
C2 C3 1.386(9) .
C2 C4 1.394(9) .
C3 C5 1.368(10) .
C3 H3 0.9300 .
C4 C6 1.372(10) .
C4 H4 0.9300 .
C5 C7 1.382(9) .
C5 H5 0.9300 .
C6 C7 1.396(9) .
C6 H6 0.9300 .
C7 C8 1.488(10) .
C9 C10 1.477(9) .
C10 C11 1.382(10) .
C10 C16 1.387(10) .
C11 C12 1.360(10) .
C11 H11 0.9300 .
C12 C13 1.381(10) .
C12 H12 0.9300 .
C13 C15 1.388(10) .
C13 C14 1.516(9) .
C14 Tb1 2.826(7) 1_554
C15 C16 1.399(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.498(9) .
C18 C20 1.362(9) .
C18 C19 1.404(10) .
C19 C21 1.395(9) .
C19 H19 0.9300 .
C20 C22 1.412(9) .
C20 H20 0.9300 .
C21 C23 1.335(9) .
C21 H21 0.9300 .
C22 C23 1.402(9) .
C22 H22 0.9300 .
C23 C24 1.510(9) .
C24 Tb2 2.826(6) 1_343
C25 C26 1.536(10) .
C26 C27 1.378(11) .
C26 C28 1.384(10) .
C27 C29 1.389(10) .
C27 H27 0.9300 .
C28 C30 1.375(10) .
C28 H28 0.9300 .
C29 C31 1.384(10) .
C29 H29 0.9300 .
C30 C31 1.359(10) .
C30 H30 0.9300 .
C31 C32 1.474(9) .
C33 C34 1.495(9) .
C34 C35 1.358(10) .
C34 C40 1.372(10) .
C35 C36 1.381(9) .
C35 H35 0.9300 .
C36 C37 1.366(10) .
C36 H36 0.9300 .
C37 C39 1.357(10) .
C37 C38 1.488(9) .
C38 Tb2 2.822(7) 1_554
C39 C40 1.402(9) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.468(9) .
C42 C44 1.379(9) .
C42 C43 1.398(9) .
C43 C45 1.385(10) .
C43 H43 0.9300 .
C44 C46 1.393(10) .
C44 H44 0.9300 .
C45 C47 1.368(9) .
C45 H45 0.9300 .
C46 C47 1.381(9) .
C46 H46 0.9300 .
C47 C48 1.506(9) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
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
1 0.500 0.500 0.500 690.3 188.9
