#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:56:39 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233910 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/60/7236086.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_7236086
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C88 H60 O26 Tb3'
_chemical_formula_sum            'C88 H60 O26 Tb3'
_chemical_formula_weight         2010.15
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.419(9)
_cell_angle_beta                 91.978(7)
_cell_angle_gamma                108.705(8)
_cell_formula_units_Z            2
_cell_length_a                   15.779(8)
_cell_length_b                   18.369(9)
_cell_length_c                   28.064(14)
_cell_measurement_temperature    100(2)
_cell_volume                     7442(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1972
_diffrn_reflns_av_unetI/netI     0.6089
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43102
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.211
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.454
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_description       prism
_exptl_crystal_F_000             2006
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.926
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       0.0163(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         31641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.4978
_refine_ls_R_factor_gt           0.2214
_refine_ls_shift/su_max          13.480
_refine_ls_shift/su_mean         0.567
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4239
_refine_ls_wR_factor_ref         0.5231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5639
_reflns_number_total             31641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Tb@MOF
_cod_database_code               7236086
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.208(2) 0.581(2) 0.2685(13) 0.071(4) Uani 1 1 d . .
C2 C 0.127(2) 0.549(2) 0.2965(13) 0.071(4) Uani 1 1 d . .
C3 C 0.073(2) 0.4523(18) 0.2800(12) 0.071(4) Uani 1 1 d . .
H3 H 0.0902 0.4166 0.2566 0.085 Uiso 1 1 calc R U
C4 C 0.003(2) 0.432(2) 0.3033(13) 0.071(4) Uani 1 1 d . .
H4 H -0.0249 0.3770 0.2976 0.085 Uiso 1 1 calc R U
C5 C -0.037(2) 0.474(2) 0.3338(13) 0.071(4) Uani 1 1 d . .
C6 C 0.013(2) 0.5546(19) 0.3449(12) 0.071(4) Uani 1 1 d . .
H6 H -0.0086 0.5884 0.3670 0.085 Uiso 1 1 calc R U
C7 C 0.093(2) 0.591(2) 0.3266(13) 0.071(4) Uani 1 1 d . .
H7 H 0.1209 0.6455 0.3366 0.085 Uiso 1 1 calc R U
C8 C -0.128(2) 0.443(2) 0.3449(14) 0.075(3) Uani 1 1 d . .
C9 C -0.150(2) 0.380(2) 0.3656(14) 0.075(3) Uani 1 1 d . .
C10 C -0.240(2) 0.3577(19) 0.3785(14) 0.075(3) Uani 1 1 d . .
C11 C -0.306(2) 0.396(2) 0.3721(14) 0.075(3) Uani 1 1 d . .
C12 C -0.271(2) 0.463(2) 0.3532(14) 0.075(3) Uani 1 1 d . .
C13 C -0.193(2) 0.4758(19) 0.3404(13) 0.075(3) Uani 1 1 d . .
H13 H -0.1759 0.5165 0.3245 0.090 Uiso 1 1 calc R U
C14 C -0.019(2) 0.3802(18) 0.4053(13) 0.075(3) Uani 1 1 d . .
H14A H -0.0027 0.4356 0.4062 0.112 Uiso 1 1 calc R U
H14B H 0.0285 0.3611 0.3935 0.112 Uiso 1 1 calc R U
H14C H -0.0274 0.3735 0.4379 0.112 Uiso 1 1 calc R U
C15 C -0.324(2) 0.501(2) 0.3439(13) 0.071(3) Uani 1 1 d . .
C16 C -0.387(2) 0.5256(18) 0.3705(13) 0.071(3) Uani 1 1 d . .
H16 H -0.3836 0.5250 0.4036 0.086 Uiso 1 1 calc R U
C17 C -0.456(2) 0.5514(18) 0.3538(13) 0.071(3) Uani 1 1 d . .
H17 H -0.4999 0.5586 0.3738 0.086 Uiso 1 1 calc R U
C18 C -0.457(2) 0.5655(19) 0.3077(13) 0.071(3) Uani 1 1 d . .
C19 C -0.386(2) 0.5493(18) 0.2818(13) 0.071(3) Uani 1 1 d . .
H19 H -0.3857 0.5556 0.2498 0.086 Uiso 1 1 calc R U
C20 C -0.316(2) 0.5252(18) 0.2983(13) 0.071(3) Uani 1 1 d . .
H20 H -0.2679 0.5246 0.2805 0.086 Uiso 1 1 calc R U
C21 C -0.520(2) 0.606(2) 0.2873(15) 0.071(3) Uani 1 1 d . .
C22 C -0.2661(17) 0.2768(13) 0.3990(10) 0.093(4) Uani 1 1 d G .
C23 C -0.2381(16) 0.2751(13) 0.4452(9) 0.093(4) Uani 1 1 d G .
C24 C -0.2647(17) 0.2052(15) 0.4589(8) 0.093(4) Uani 1 1 d G .
C25 C -0.3194(16) 0.1370(13) 0.4264(9) 0.093(4) Uani 1 1 d G .
H25 H -0.3375 0.0894 0.4357 0.112 Uiso 1 1 calc R U
C26 C -0.3474(16) 0.1387(13) 0.3801(9) 0.093(4) Uani 1 1 d G .
C27 C -0.3208(17) 0.2086(15) 0.3664(8) 0.093(4) Uani 1 1 d G .
C28 C -0.212(2) 0.393(2) 0.5078(13) 0.093(4) Uani 1 1 d . .
H28A H -0.1631 0.4296 0.5315 0.140 Uiso 1 1 calc R U
H28B H -0.2551 0.3599 0.5241 0.140 Uiso 1 1 calc R U
H28C H -0.2412 0.4221 0.4926 0.140 Uiso 1 1 calc R U
C29 C -0.319(3) 0.190(2) 0.2835(13) 0.093(4) Uani 1 1 d . .
H29A H -0.3531 0.1891 0.2542 0.140 Uiso 1 1 calc R U
H29B H -0.3153 0.1381 0.2810 0.140 Uiso 1 1 calc R U
H29C H -0.2600 0.2282 0.2873 0.140 Uiso 1 1 calc R U
C30 C -0.4096(17) 0.0671(12) 0.3514(9) 0.100(4) Uani 1 1 d G .
C31 C -0.3781(15) -0.0017(14) 0.3452(9) 0.100(4) Uani 1 1 d G .
H31 H -0.3207 0.0053 0.3591 0.120 Uiso 1 1 calc R U
C32 C -0.4375(17) -0.0814(13) 0.3171(9) 0.100(4) Uani 1 1 d G .
H32 H -0.4177 -0.1247 0.3133 0.120 Uiso 1 1 calc R U
C33 C -0.5286(17) -0.0924(12) 0.2952(9) 0.100(4) Uani 1 1 d G .
C34 C -0.5601(15) -0.0237(14) 0.3013(9) 0.100(4) Uani 1 1 d G .
H34 H -0.6175 -0.0306 0.2875 0.120 Uiso 1 1 calc R U
C35 C -0.5006(17) 0.0561(13) 0.3294(9) 0.100(4) Uani 1 1 d G .
H35 H -0.5205 0.0993 0.3333 0.120 Uiso 1 1 calc R U
C36 C -0.619(3) -0.174(2) 0.2678(15) 0.100(4) Uani 1 1 d . .
C38 C -0.230(2) 0.2060(17) 0.5115(10) 0.127(7) Uani 1 1 d G .
C39 C -0.2734(17) 0.2188(16) 0.5527(11) 0.127(7) Uani 1 1 d G .
H39 H -0.3232 0.2352 0.5512 0.153 Uiso 1 1 calc R U
C40 C -0.243(2) 0.2072(17) 0.5961(10) 0.127(7) Uani 1 1 d G .
H40 H -0.2728 0.2158 0.6239 0.153 Uiso 1 1 calc R U
C41 C -0.170(2) 0.1829(18) 0.5983(10) 0.127(7) Uani 1 1 d G .
C42 C -0.1259(17) 0.1701(17) 0.5571(11) 0.127(7) Uani 1 1 d G .
H42 H -0.0761 0.1537 0.5586 0.153 Uiso 1 1 calc R U
C43 C -0.1560(19) 0.1817(18) 0.5137(10) 0.127(7) Uani 1 1 d G .
H43 H -0.1266 0.1730 0.4858 0.153 Uiso 1 1 calc R U
C44 C 0.191(2) 0.932(2) 0.2473(14) 0.072(4) Uani 1 1 d . .
C45 C 0.266(2) 0.961(2) 0.2180(14) 0.072(4) Uani 1 1 d . .
C46 C 0.304(2) 0.9193(19) 0.1857(13) 0.072(4) Uani 1 1 d . .
H46 H 0.2717 0.8653 0.1749 0.087 Uiso 1 1 calc R U
C47 C 0.384(2) 0.9426(18) 0.1653(13) 0.072(4) Uani 1 1 d . .
H47 H 0.4088 0.9090 0.1449 0.087 Uiso 1 1 calc R U
C48 C 0.421(2) 1.025(2) 0.1806(14) 0.072(4) Uani 1 1 d . .
C49 C 0.390(2) 1.069(2) 0.2073(13) 0.072(4) Uani 1 1 d . .
H49 H 0.4194 1.1241 0.2147 0.087 Uiso 1 1 calc R U
C50 C 0.308(2) 1.0363(18) 0.2274(13) 0.072(4) Uani 1 1 d . .
H50 H 0.2841 1.0706 0.2478 0.087 Uiso 1 1 calc R U
C51 C 0.519(2) 1.0567(18) 0.1680(13) 0.065(3) Uani 1 1 d . .
C52 C 0.587(2) 1.0272(18) 0.1774(12) 0.065(3) Uani 1 1 d . .
H52 H 0.5720 0.9835 0.1907 0.078 Uiso 1 1 calc R U
C53 C 0.672(2) 1.0581(18) 0.1683(13) 0.065(3) Uani 1 1 d . .
C54 C 0.698(2) 1.1194(18) 0.1473(13) 0.065(3) Uani 1 1 d . .
C55 C 0.634(2) 1.1520(18) 0.1351(13) 0.065(3) Uani 1 1 d . .
C56 C 0.546(2) 1.1251(18) 0.1441(13) 0.065(3) Uani 1 1 d . .
C57 C 0.419(2) 1.1169(17) 0.0972(12) 0.065(3) Uani 1 1 d . .
H57A H 0.3860 1.1496 0.0908 0.097 Uiso 1 1 calc R U
H57B H 0.3803 1.0722 0.1069 0.097 Uiso 1 1 calc R U
H57C H 0.4442 1.0984 0.0679 0.097 Uiso 1 1 calc R U
C59 C 0.7351(12) 1.0089(11) 0.2319(8) 0.067(3) Uani 1 1 d G .
H59 H 0.6922 1.0206 0.2513 0.080 Uiso 1 1 calc R U
C60 C 0.7917(13) 0.9748(11) 0.2485(7) 0.067(3) Uani 1 1 d G .
H60 H 0.7873 0.9634 0.2791 0.080 Uiso 1 1 calc R U
C61 C 0.8548(12) 0.9575(11) 0.2200(8) 0.067(3) Uani 1 1 d G .
C62 C 0.8614(12) 0.9743(11) 0.1750(8) 0.067(3) Uani 1 1 d G .
H62 H 0.9043 0.9626 0.1557 0.080 Uiso 1 1 calc R U
C63 C 0.8047(13) 1.0084(11) 0.1585(8) 0.067(3) Uani 1 1 d G .
H63 H 0.8092 1.0198 0.1279 0.080 Uiso 1 1 calc R U
C64 C 0.7416(12) 1.0257(11) 0.1869(8) 0.067(3) Uani 1 1 d G .
C65 C 0.917(2) 0.9181(19) 0.2299(15) 0.067(3) Uani 1 1 d . .
C66 C 0.841(2) 1.1957(17) 0.1779(12) 0.065(3) Uani 1 1 d . .
H66A H 0.8550 1.1610 0.1954 0.097 Uiso 1 1 calc R U
H66B H 0.8150 1.2297 0.1990 0.097 Uiso 1 1 calc R U
H66C H 0.8954 1.2275 0.1680 0.097 Uiso 1 1 calc R U
C67 C 0.653(2) 1.225(2) 0.0716(15) 0.082(3) Uani 1 1 d . .
C68 C 0.677(2) 1.298(2) 0.0524(14) 0.082(3) Uani 1 1 d . .
C69 C 0.703(2) 1.364(2) 0.0874(14) 0.082(3) Uani 1 1 d . .
H69 H 0.7066 1.4097 0.0772 0.098 Uiso 1 1 calc R U
C70 C 0.729(2) 1.3777(19) 0.1422(14) 0.082(3) Uani 1 1 d . .
C71 C 0.689(2) 1.293(2) 0.1474(15) 0.082(3) Uani 1 1 d . .
C72 C 0.674(2) 1.236(2) 0.1242(15) 0.082(3) Uani 1 1 d . .
C73 C 0.643(2) 1.0912(17) 0.0202(13) 0.082(3) Uani 1 1 d . .
H73A H 0.7000 1.1120 0.0084 0.122 Uiso 1 1 calc R U
H73B H 0.6052 1.0450 -0.0042 0.122 Uiso 1 1 calc R U
H73C H 0.6525 1.0769 0.0503 0.122 Uiso 1 1 calc R U
C74 C 0.655(2) 1.3152(18) 0.2226(13) 0.082(3) Uani 1 1 d . .
H74A H 0.6802 1.3466 0.2555 0.122 Uiso 1 1 calc R U
H74B H 0.6139 1.2645 0.2239 0.122 Uiso 1 1 calc R U
H74C H 0.6235 1.3422 0.2073 0.122 Uiso 1 1 calc R U
C75 C 0.6817(16) 1.3010(14) 0.0000(8) 0.101(4) Uani 1 1 d G .
C76 C 0.7255(15) 1.2627(13) -0.0315(9) 0.101(4) Uani 1 1 d G .
H76 H 0.7546 1.2315 -0.0209 0.121 Uiso 1 1 calc R U
C77 C 0.7271(15) 1.2697(13) -0.0782(9) 0.101(4) Uani 1 1 d G .
H77 H 0.7572 1.2432 -0.1000 0.121 Uiso 1 1 calc R U
C78 C 0.6849(16) 1.3149(14) -0.0935(8) 0.101(4) Uani 1 1 d G .
C79 C 0.6412(15) 1.3532(13) -0.0620(9) 0.101(4) Uani 1 1 d G .
H79 H 0.6121 1.3845 -0.0726 0.121 Uiso 1 1 calc R U
C80 C 0.6396(16) 1.3463(14) -0.0152(9) 0.101(4) Uani 1 1 d G .
H80 H 0.6094 1.3727 0.0065 0.121 Uiso 1 1 calc R U
C81 C 0.684(3) 1.298(2) -0.1617(17) 0.101(4) Uani 1 1 d . .
C82 C 0.7770(15) 1.4536(12) 0.1737(9) 0.088(4) Uani 1 1 d G .
C83 C 0.8509(16) 1.4665(12) 0.2021(8) 0.088(4) Uani 1 1 d G .
H83 H 0.8668 1.4239 0.2068 0.106 Uiso 1 1 calc R U
C84 C 0.9023(14) 1.5396(14) 0.2240(8) 0.088(4) Uani 1 1 d G .
H84 H 0.9547 1.5487 0.2442 0.106 Uiso 1 1 calc R U
C85 C 0.8799(16) 1.5998(11) 0.2174(9) 0.088(4) Uani 1 1 d G .
C86 C 0.8060(16) 1.5869(12) 0.1890(9) 0.088(4) Uani 1 1 d G .
H86 H 0.7901 1.6295 0.1844 0.106 Uiso 1 1 calc R U
C87 C 0.7546(14) 1.5138(14) 0.1671(9) 0.088(4) Uani 1 1 d G .
H87 H 0.7023 1.5046 0.1470 0.106 Uiso 1 1 calc R U
C88 C 0.957(3) 1.695(2) 0.2440(15) 0.088(4) Uani 1 1 d . .
O1 O 0.2512(13) 0.5315(12) 0.2450(8) 0.071(4) Uani 1 1 d . .
O2 O 0.2383(13) 0.6580(12) 0.2755(8) 0.071(4) Uani 1 1 d . .
O3 O -0.5184(13) 0.6050(12) 0.2406(9) 0.071(3) Uani 1 1 d . .
O4 O -0.5695(14) 0.6252(12) 0.3143(9) 0.071(3) Uani 1 1 d . .
O5 O -0.3880(14) 0.3638(12) 0.3873(9) 0.075(3) Uani 1 1 d . .
O6 O -0.0963(14) 0.3385(12) 0.3748(9) 0.075(3) Uani 1 1 d . .
O7 O -0.3596(17) 0.2088(13) 0.3213(10) 0.093(4) Uani 1 1 d . .
O8 O -0.1811(17) 0.3468(14) 0.4727(9) 0.093(4) Uani 1 1 d . .
O9 O -0.6863(18) -0.1764(14) 0.2666(10) 0.100(4) Uani 1 1 d . .
O10 O -0.5687(17) -0.2243(13) 0.2715(9) 0.100(4) Uani 1 1 d . .
O11 O -0.0909(18) 0.1501(14) 0.6536(9) 0.135(12) Uani 1 1 d . .
O13 O 0.1578(13) 0.8536(12) 0.2332(8) 0.072(4) Uani 1 1 d . .
O14 O 0.1600(14) 0.9744(12) 0.2773(9) 0.072(4) Uani 1 1 d . .
O15 O 0.9145(12) 0.9167(11) 0.2801(9) 0.067(3) Uani 1 1 d . .
O16 O 0.9629(13) 0.8924(12) 0.2067(9) 0.067(3) Uani 1 1 d . .
O17 O 0.4862(14) 1.1593(11) 0.1334(8) 0.065(3) Uani 1 1 d . .
O18 O 0.7824(15) 1.1521(11) 0.1377(8) 0.065(3) Uani 1 1 d . .
O19 O 0.6021(15) 1.1480(12) 0.0289(9) 0.082(3) Uani 1 1 d . .
O20 O 0.7188(16) 1.3050(12) 0.1973(9) 0.082(3) Uani 1 1 d . .
O21 O 0.7230(17) 1.2766(15) -0.1829(10) 0.101(4) Uani 1 1 d . .
O22 O 0.6331(16) 1.3567(14) -0.1651(9) 0.101(4) Uani 1 1 d . .
O23 O 1.0378(17) 1.6977(12) 0.2547(9) 0.088(4) Uani 1 1 d . .
O24 O 0.9338(16) 1.7480(13) 0.2446(9) 0.088(4) Uani 1 1 d . .
O25 O 0.1098(17) 0.5939(14) 0.1852(10) 0.108(9) Uiso 1 1 d . .
O26 O 0.0975(16) 0.7161(15) 0.1551(9) 0.124(11) Uani 1 1 d . .
Tb1 Tb 0.17939(12) 0.73407(10) 0.23494(7) 0.0653(7) Uani 1 1 d . .
Tb2 Tb 0.03012(16) 0.86118(13) 0.27904(10) 0.1202(11) Uani 1 1 d . .
Tb3 Tb 0.36828(16) 0.64934(14) 0.24204(10) 0.1221(11) Uani 1 1 d . .
C93 C -0.457(2) 0.3283(18) 0.3493(13) 0.075(3) Uani 1 1 d . .
H93A H -0.4718 0.3685 0.3378 0.112 Uiso 1 1 calc R U
H93B H -0.5087 0.2959 0.3608 0.112 Uiso 1 1 calc R U
H93C H -0.4382 0.2956 0.3228 0.112 Uiso 1 1 calc R U
O12 O -0.187(2) 0.2165(18) 0.6923(13) 0.139(11) Uiso 1 1 d . .
C37 C -0.161(3) 0.189(2) 0.6586(18) 0.087(14) 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'
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'
H H 0.0000 0.0000 '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
O1 C1 O2 124(3) . .
O1 C1 C2 120(3) . .
O2 C1 C2 116(3) . .
O1 C1 Tb3 63.0(15) . .
O2 C1 Tb3 60.9(16) . .
C2 C1 Tb3 166(2) . .
C7 C2 C3 117(3) . .
C7 C2 C1 125(3) . .
C3 C2 C1 117(3) . .
C4 C3 C2 112(3) . .
C3 C4 C5 132(4) . .
C6 C5 C4 111(3) . .
C6 C5 C8 125(4) . .
C4 C5 C8 124(3) . .
C7 C6 C5 128(4) . .
C2 C7 C6 120(4) . .
C13 C8 C9 116(3) . .
C13 C8 C5 124(3) . .
C9 C8 C5 119(3) . .
C8 C9 C10 114(3) . .
C8 C9 O6 127(3) . .
C10 C9 O6 119(3) . .
C11 C10 C9 126(3) . .
C11 C10 C22 122(3) . .
C9 C10 C22 112(3) . .
C10 C11 C12 113(3) . .
C10 C11 O5 115(3) . .
C12 C11 O5 132(3) . .
C11 C12 C15 120(4) . .
C11 C12 C13 116(3) . .
C15 C12 C13 123(4) . .
C8 C13 C12 134(4) . .
C16 C15 C12 132(4) . .
C16 C15 C20 112(3) . .
C12 C15 C20 116(4) . .
C15 C16 C17 128(4) . .
C16 C17 C18 119(3) . .
C19 C18 C17 113(3) . .
C19 C18 C21 122(3) . .
C17 C18 C21 125(3) . .
C18 C19 C20 129(3) . .
C19 C20 C15 117(3) . .
O4 C21 O3 128(3) . .
O4 C21 C18 116(3) . .
O3 C21 C18 115(3) . .
O4 C21 Tb3 70(2) . 1_455
O3 C21 Tb3 58.8(17) . 1_455
C18 C21 Tb3 170(3) . 1_455
C23 C22 C27 120.0 . .
C23 C22 C10 125(2) . .
C27 C22 C10 115(2) . .
O8 C23 C22 113(2) . .
O8 C23 C24 127(2) . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C38 122(2) . .
C23 C24 C38 118(2) . .
C26 C25 C24 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 C30 125(2) . .
C25 C26 C30 115(2) . .
O7 C27 C26 117(2) . .
O7 C27 C22 122(2) . .
C26 C27 C22 120.0 . .
C26 C30 C35 126.0(19) . .
C26 C30 C31 114.0(19) . .
C35 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 C36 106(2) . .
C32 C33 C36 133(2) . .
C33 C34 C35 120.0 . .
C30 C35 C34 120.0 . .
O9 C36 O10 138(4) . .
O9 C36 C33 125(4) . .
O10 C36 C33 91(3) . .
C43 C38 C39 120.0 . .
C43 C38 C24 115(2) . .
C39 C38 C24 125(2) . .
C40 C39 C38 120.0 . .
C39 C40 C41 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 C37 142(3) . .
C40 C41 C37 97(3) . .
C41 C42 C43 120.0 . .
C38 C43 C42 120.0 . .
O14 C44 O13 125(3) . .
O14 C44 C45 126(3) . .
O13 C44 C45 109(3) . .
O14 C44 Tb2 62.1(18) . .
O13 C44 Tb2 63.6(17) . .
C45 C44 Tb2 166(3) . .
C50 C45 C46 112(3) . .
C50 C45 C44 118(4) . .
C46 C45 C44 130(3) . .
C47 C46 C45 131(3) . .
C46 C47 C48 108(3) . .
C49 C48 C47 127(4) . .
C49 C48 C51 120(3) . .
C47 C48 C51 112(3) . .
C48 C49 C50 119(3) . .
C45 C50 C49 122(4) . .
C52 C51 C48 125(3) . .
C52 C51 C56 116(3) . .
C48 C51 C56 119(3) . .
C51 C52 C53 124(3) . .
C54 C53 C52 122(3) . .
C54 C53 C64 120(3) . .
C52 C53 C64 117(3) . .
C53 C54 O18 124(3) . .
C53 C54 C55 118(3) . .
O18 C54 C55 117(3) . .
C56 C55 C54 123(3) . .
C56 C55 C72 120(3) . .
C54 C55 C72 115(3) . .
C55 C56 O17 122(3) . .
C55 C56 C51 116(3) . .
O17 C56 C51 122(3) . .
C60 C59 C64 120.0 . .
C59 C60 C61 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 C65 128(2) . .
C62 C61 C65 112(2) . .
C63 C62 C61 120.0 . .
C62 C63 C64 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 C53 122.0(19) . .
C59 C64 C53 117.9(19) . .
O16 C65 O15 121(3) . .
O16 C65 C61 133(4) . .
O15 C65 C61 106(3) . .
O16 C65 Tb2 63.9(19) . 1_655
O15 C65 Tb2 57.0(14) . 1_655
C61 C65 Tb2 162(3) . 1_655
C68 C67 C72 118(3) . .
C68 C67 O19 111(3) . .
C72 C67 O19 131(3) . .
C69 C68 C67 113(3) . .
C69 C68 C75 119(3) . .
C67 C68 C75 127(3) . .
C68 C69 C70 129(3) . .
C69 C70 C82 123(3) . .
C69 C70 C71 100(3) . .
C82 C70 C71 137(3) . .
C72 C71 O20 118(4) . .
C72 C71 C70 136(5) . .
O20 C71 C70 100(3) . .
C71 C72 C67 118(4) . .
C71 C72 C55 130(4) . .
C67 C72 C55 107(3) . .
C80 C75 C76 120.0 . .
C80 C75 C68 116(2) . .
C76 C75 C68 124(2) . .
C75 C76 C77 120.0 . .
C76 C77 C78 120.0 . .
C79 C78 C77 120.0 . .
C79 C78 C81 130.5(19) . .
C77 C78 C81 108.6(19) . .
C80 C79 C78 120.0 . .
C75 C80 C79 120.0 . .
O21 C81 O22 133(4) . .
O21 C81 C78 128(4) . .
O22 C81 C78 94(3) . .
O21 C81 Tb3 88(3) . 2_675
O22 C81 Tb3 47.7(15) . 2_675
C78 C81 Tb3 142(2) . 2_675
C87 C82 C83 120.0 . .
C87 C82 C70 117(2) . .
C83 C82 C70 122(2) . .
C84 C83 C82 120.0 . .
C85 C84 C83 120.0 . .
C84 C85 C86 120.0 . .
C84 C85 C88 117(2) . .
C86 C85 C88 123(2) . .
C87 C86 C85 120.0 . .
C86 C87 C82 120.0 . .
O24 C88 O23 127(4) . .
O24 C88 C85 118(4) . .
O23 C88 C85 115(3) . .
O24 C88 Tb2 43(2) . 1_665
O23 C88 Tb2 84(2) . 1_665
C85 C88 Tb2 161(2) . 1_665
C1 O1 Tb3 85.9(17) . .
C1 O2 Tb3 90(2) . .
C1 O2 Tb1 126.6(19) . .
Tb3 O2 Tb1 108.2(8) . .
C21 O3 Tb3 90(2) . 1_455
C21 O4 Tb3 83(2) . 1_455
C11 O5 C93 113(3) . .
C14 O6 C9 117(3) . .
C27 O7 C29 116(3) . .
C23 O8 C28 120(3) . .
C36 O9 Tb1 137(3) . 1_445
C36 O10 Tb3 119(2) . 1_445
C37 O11 Tb2 117(3) . 2_566
C44 O13 Tb1 147(2) . .
C44 O13 Tb2 88(2) . .
Tb1 O13 Tb2 107.4(7) . .
C44 O14 Tb2 91(2) . .
C65 O15 Tb2 92.7(17) . 1_655
C65 O16 Tb2 92(2) . 1_655
C57 O17 C56 118(2) . .
C66 O18 C54 114(3) . .
C73 O19 C67 115(3) . .
C71 O20 C74 108(3) . .
C81 O21 Tb1 162(3) . 2_675
C81 O22 Tb3 100(2) . 2_675
C88 O23 Tb1 145(2) . 1_665
C88 O24 Tb2 115(3) . 1_665
O21 Tb1 O9 70.4(10) 2_675 1_665
O21 Tb1 O23 150.7(10) 2_675 1_445
O9 Tb1 O23 138.7(9) 1_665 1_445
O21 Tb1 O12 135.0(12) 2_675 2_566
O9 Tb1 O12 66.7(11) 1_665 2_566
O23 Tb1 O12 73.6(11) 1_445 2_566
O21 Tb1 O13 104.3(8) 2_675 .
O9 Tb1 O13 77.6(8) 1_665 .
O23 Tb1 O13 84.8(7) 1_445 .
O12 Tb1 O13 79.6(10) 2_566 .
O21 Tb1 O2 86.0(8) 2_675 .
O9 Tb1 O2 80.3(7) 1_665 .
O23 Tb1 O2 99.6(7) 1_445 .
O12 Tb1 O2 74.0(10) 2_566 .
O13 Tb1 O2 150.7(7) . .
O21 Tb1 O25 77.9(9) 2_675 .
O9 Tb1 O25 140.6(9) 1_665 .
O23 Tb1 O25 76.0(8) 1_445 .
O12 Tb1 O25 131.3(10) 2_566 .
O13 Tb1 O25 134.1(8) . .
O2 Tb1 O25 74.5(8) . .
O21 Tb1 O26 76.2(9) 2_675 .
O9 Tb1 O26 126.5(8) 1_665 .
O23 Tb1 O26 80.6(8) 1_445 .
O12 Tb1 O26 142.7(11) 2_566 .
O13 Tb1 O26 71.5(9) . .
O2 Tb1 O26 137.8(9) . .
O25 Tb1 O26 64.5(9) . .
O21 Tb1 Tb3 51.3(6) 2_675 .
O9 Tb1 Tb3 65.1(6) 1_665 .
O23 Tb1 Tb3 132.8(5) 1_445 .
O12 Tb1 Tb3 97.1(9) 2_566 .
O13 Tb1 Tb3 140.2(5) . .
O2 Tb1 Tb3 35.5(5) . .
O25 Tb1 Tb3 77.0(6) . .
O26 Tb1 Tb3 120.1(7) . .
O21 Tb1 Tb2 140.8(6) 2_675 .
O9 Tb1 Tb2 99.2(7) 1_665 .
O23 Tb1 Tb2 49.9(5) 1_445 .
O12 Tb1 Tb2 61.3(9) 2_566 .
O13 Tb1 Tb2 37.3(5) . .
O2 Tb1 Tb2 130.6(6) . .
O25 Tb1 Tb2 120.2(6) . .
O26 Tb1 Tb2 81.5(7) . .
Tb3 Tb1 Tb2 157.86(8) . .
O11 Tb2 O24 106.6(8) 2_566 1_445
O11 Tb2 O15 121.4(11) 2_566 1_455
O24 Tb2 O15 89.0(8) 1_445 1_455
O11 Tb2 O14 91.1(8) 2_566 .
O24 Tb2 O14 151.4(9) 1_445 .
O15 Tb2 O14 100.9(7) 1_455 .
O11 Tb2 O13 94.2(10) 2_566 .
O24 Tb2 O13 100.0(8) 1_445 .
O15 Tb2 O13 139.2(7) 1_455 .
O14 Tb2 O13 55.5(7) . .
O11 Tb2 O16 172.7(9) 2_566 1_455
O24 Tb2 O16 79.7(8) 1_445 1_455
O15 Tb2 O16 54.0(7) 1_455 1_455
O14 Tb2 O16 84.6(7) . 1_455
O13 Tb2 O16 88.3(7) . 1_455
O11 Tb2 C44 94.9(10) 2_566 .
O24 Tb2 C44 126.8(11) 1_445 .
O15 Tb2 C44 120.2(9) 1_455 .
O14 Tb2 C44 26.7(8) . .
O13 Tb2 C44 28.9(9) . .
O16 Tb2 C44 84.0(8) 1_455 .
O11 Tb2 C65 151.1(13) 2_566 1_455
O24 Tb2 C65 84.0(9) 1_445 1_455
O15 Tb2 C65 30.3(8) 1_455 1_455
O14 Tb2 C65 91.2(8) . 1_455
O13 Tb2 C65 110.7(9) . 1_455
O16 Tb2 C65 23.8(8) 1_455 1_455
C44 Tb2 C65 100.0(10) . 1_455
O11 Tb2 C88 90.8(10) 2_566 1_445
O24 Tb2 C88 21.5(10) 1_445 1_445
O15 Tb2 C88 109.8(10) 1_455 1_445
O14 Tb2 C88 142.4(10) . 1_445
O13 Tb2 C88 87.0(9) . 1_445
O16 Tb2 C88 96.2(10) 1_455 1_445
C44 Tb2 C88 115.8(12) . 1_445
C65 Tb2 C88 104.6(11) 1_455 1_445
O11 Tb2 Tb1 75.3(9) 2_566 .
O24 Tb2 Tb1 77.4(6) 1_445 .
O15 Tb2 Tb1 161.3(6) 1_455 .
O14 Tb2 Tb1 86.0(6) . .
O13 Tb2 Tb1 35.3(4) . .
O16 Tb2 Tb1 110.2(5) 1_455 .
C44 Tb2 Tb1 61.7(8) . .
C65 Tb2 Tb1 133.6(8) 1_455 .
C88 Tb2 Tb1 58.4(9) 1_445 .
O10 Tb3 O22 99.4(9) 1_665 2_675
O10 Tb3 O3 103.3(9) 1_665 1_655
O22 Tb3 O3 91.0(9) 2_675 1_655
O10 Tb3 O2 89.2(9) 1_665 .
O22 Tb3 O2 115.4(8) 2_675 .
O3 Tb3 O2 148.8(7) 1_655 .
O10 Tb3 O1 147.5(9) 1_665 .
O22 Tb3 O1 103.7(8) 2_675 .
O3 Tb3 O1 98.8(8) 1_655 .
O2 Tb3 O1 60.4(8) . .
O10 Tb3 O4 90.8(8) 1_665 1_655
O22 Tb3 O4 148.9(8) 2_675 1_655
O3 Tb3 O4 58.0(8) 1_655 1_655
O2 Tb3 O4 94.0(7) . 1_655
O1 Tb3 O4 81.1(7) . 1_655
O10 Tb3 C21 97.6(10) 1_665 1_655
O22 Tb3 C21 121.7(11) 2_675 1_655
O3 Tb3 C21 30.8(9) 1_655 1_655
O2 Tb3 C21 120.2(10) . 1_655
O1 Tb3 C21 89.5(9) . 1_655
O4 Tb3 C21 27.2(9) 1_655 1_655
O10 Tb3 C1 117.5(11) 1_665 .
O22 Tb3 C1 114.0(10) 2_675 .
O3 Tb3 C1 125.9(9) 1_655 .
O2 Tb3 C1 29.3(9) . .
O1 Tb3 C1 31.1(8) . .
O4 Tb3 C1 86.2(8) 1_655 .
C21 Tb3 C1 106.1(11) 1_655 .
O10 Tb3 C81 80.6(11) 1_665 2_675
O22 Tb3 C81 32.6(10) 2_675 2_675
O3 Tb3 C81 121.1(10) 1_655 2_675
O2 Tb3 C81 88.8(9) . 2_675
O1 Tb3 C81 107.7(9) . 2_675
O4 Tb3 C81 170.9(10) 1_655 2_675
C21 Tb3 C81 151.0(12) 1_655 2_675
C1 Tb3 C81 100.2(10) . 2_675
O10 Tb3 Tb1 75.1(7) 1_665 .
O22 Tb3 Tb1 84.5(6) 2_675 .
O3 Tb3 Tb1 174.8(6) 1_655 .
O2 Tb3 Tb1 36.3(5) . .
O1 Tb3 Tb1 84.7(5) . .
O4 Tb3 Tb1 126.6(6) 1_655 .
C21 Tb3 Tb1 153.8(9) 1_655 .
C1 Tb3 Tb1 58.6(7) . .
C81 Tb3 Tb1 53.9(8) 2_675 .
C37 O12 Tb1 153(4) . 2_566
O12 C37 O11 131(5) . .
O12 C37 C41 138(4) . .
O11 C37 C41 91(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.38(4) .
C1 O2 1.30(3) .
C1 C2 1.55(4) .
C1 Tb3 2.66(3) .
C2 C7 1.26(4) .
C2 C3 1.64(4) .
C3 C4 1.30(4) .
C4 C5 1.33(4) .
C5 C6 1.39(4) .
C5 C8 1.43(4) .
C6 C7 1.40(4) .
C8 C13 1.37(4) .
C8 C9 1.35(4) .
C9 C10 1.44(4) .
C9 O6 1.37(3) .
C10 C11 1.45(4) .
C10 C22 1.65(4) .
C11 C12 1.40(4) .
C11 O5 1.37(4) .
C12 C15 1.30(4) .
C12 C13 1.26(4) .
C14 O6 1.36(3) .
C15 C16 1.39(4) .
C15 C20 1.44(4) .
C16 C17 1.43(4) .
C17 C18 1.38(4) .
C18 C19 1.43(4) .
C18 C21 1.59(4) .
C19 C20 1.41(4) .
C21 O4 1.18(4) .
C21 O3 1.31(4) .
C21 Tb3 2.56(3) 1_455
C22 C23 1.367(12) .
C22 C27 1.367(12) .
C23 O8 1.36(3) .
C23 C24 1.367(12) .
C24 C25 1.367(12) .
C24 C38 1.55(3) .
C25 C26 1.367(12) .
C26 C27 1.367(12) .
C26 C30 1.40(3) .
C27 O7 1.39(3) .
C28 O8 1.36(4) .
C29 O7 1.29(3) .
C30 C35 1.476(13) .
C30 C31 1.476(13) .
C31 C32 1.476(13) .
C32 C33 1.476(13) .
C33 C34 1.476(13) .
C33 C36 1.70(4) .
C34 C35 1.476(13) .
C36 O9 1.05(4) .
C36 O10 1.41(4) .
C38 C43 1.378(14) .
C38 C39 1.378(14) .
C39 C40 1.378(14) .
C40 C41 1.378(14) .
C41 C42 1.378(14) .
C41 C37 1.67(5) .
C42 C43 1.378(14) .
C44 O14 1.23(4) .
C44 O13 1.32(4) .
C44 C45 1.50(5) .
C44 Tb2 2.73(3) .
C45 C50 1.29(4) .
C45 C46 1.33(4) .
C46 C47 1.38(4) .
C47 C48 1.39(4) .
C48 C49 1.21(4) .
C48 C51 1.56(4) .
C49 C50 1.44(4) .
C51 C52 1.38(4) .
C51 C56 1.51(4) .
C52 C53 1.34(4) .
C53 C54 1.35(4) .
C53 C64 1.54(3) .
C54 O18 1.34(3) .
C54 C55 1.40(4) .
C55 C56 1.38(4) .
C55 C72 1.57(4) .
C56 O17 1.35(3) .
C57 O17 1.33(3) .
C59 C60 1.368(11) .
C59 C64 1.368(11) .
C60 C61 1.368(11) .
C61 C62 1.368(11) .
C61 C65 1.45(3) .
C62 C63 1.368(11) .
C63 C64 1.368(11) .
C65 O16 1.13(3) .
C65 O15 1.42(4) .
C65 Tb2 2.81(3) 1_655
C66 O18 1.34(3) .
C67 C68 1.50(4) .
C67 C72 1.45(5) .
C67 O19 1.58(4) .
C68 C69 1.31(4) .
C68 C75 1.49(4) .
C69 C70 1.52(5) .
C70 C82 1.42(4) .
C70 C71 1.53(4) .
C71 C72 1.04(4) .
C71 O20 1.40(4) .
C73 O19 1.37(3) .
C74 O20 1.29(3) .
C75 C80 1.348(12) .
C75 C76 1.348(13) .
C76 C77 1.348(12) .
C77 C78 1.348(12) .
C78 C79 1.348(13) .
C78 C81 1.87(5) .
C79 C80 1.348(12) .
C81 O21 0.98(4) .
C81 O22 1.56(4) .
C81 Tb3 2.85(4) 2_675
C82 C87 1.312(12) .
C82 C83 1.312(12) .
C83 C84 1.312(12) .
C84 C85 1.312(12) .
C85 C86 1.312(12) .
C85 C88 1.75(4) .
C86 C87 1.312(12) .
C88 O24 1.13(4) .
C88 O23 1.28(4) .
C88 Tb2 2.80(4) 1_665
O1 Tb3 2.373(18) .
O2 Tb3 2.32(2) .
O2 Tb1 2.368(19) .
O3 Tb3 2.19(2) 1_455
O4 Tb3 2.41(2) 1_455
O5 C93 1.37(3) .
O9 Tb1 2.22(3) 1_445
O10 Tb3 2.15(2) 1_445
O11 C37 1.49(5) .
O11 Tb2 2.17(2) 2_566
O13 Tb1 2.34(2) .
O13 Tb2 2.45(2) .
O14 Tb2 2.418(19) .
O15 Tb2 2.356(18) 1_655
O16 Tb2 2.52(2) 1_655
O21 Tb1 2.18(3) 2_675
O22 Tb3 2.13(2) 2_675
O23 Tb1 2.25(2) 1_665
O24 Tb2 2.12(2) 1_665
O25 Tb1 2.49(2) .
O26 Tb1 2.45(3) .
Tb1 O21 2.18(3) 2_675
Tb1 O9 2.22(3) 1_665
Tb1 O23 2.25(2) 1_445
Tb1 O12 2.01(4) 2_566
Tb1 Tb3 3.798(3) .
Tb1 Tb2 3.862(3) .
Tb2 O11 2.17(2) 2_566
Tb2 O24 2.12(2) 1_445
Tb2 O15 2.356(19) 1_455
Tb2 O16 2.52(2) 1_455
Tb2 C65 2.81(3) 1_455
Tb2 C88 2.80(4) 1_445
Tb3 O10 2.15(2) 1_665
Tb3 O22 2.13(2) 2_675
Tb3 O3 2.19(2) 1_655
Tb3 O4 2.41(2) 1_655
Tb3 C21 2.56(3) 1_655
Tb3 C81 2.85(4) 2_675
O12 C37 1.12(4) .
O12 Tb1 2.01(4) 2_566
