#------------------------------------------------------------------------------
#$Date: 2015-12-08 15:58:30 +0200 (Tue, 08 Dec 2015) $
#$Revision: 170884 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055213.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_7055213
loop_
_publ_author_name
'Li, Yun'
'Wang, Ning'
'Xiong, Yan-Ju'
'Cheng, Qian'
'Fang, Jie-Fang'
'Zhu, Fei-Fei'
'Long, Yi'
'Yue, Shan-Tang'
_publ_section_title
;
 Lanthanide metal--organic frameworks based on the
 4,4′-oxybisbenzoic acid ligand: synthesis, structures and physical
 properties
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              9872
_journal_paper_doi               10.1039/C5NJ01930C
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C87 H59 N O33 Tb4'
_chemical_formula_sum            'C87 H59 N O33 Tb4'
_chemical_formula_weight         2282.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.837(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9451(14)
_cell_length_b                   28.148(3)
_cell_length_c                   23.416(2)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.20
_cell_volume                     10004.5(16)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.447
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         17607
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0003P)²+13.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13243
_reflns_number_total             17618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj01930c2.cif
_cod_data_source_block           7
_cod_database_code               7055213
_audit_block_doi                 10.5517/cc1j7h6g
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.7399(4) 0.0587(2) 0.6613(3) 0.0454(15) Uani 1 1 d . .
C2 C 0.7300(3) 0.00633(18) 0.6528(2) 0.0341(13) Uani 1 1 d . .
C3 C 0.8026(4) -0.02360(19) 0.6629(2) 0.0405(14) Uani 1 1 d . .
H3 H 0.8591 -0.0109 0.6746 0.049 Uiso 1 1 calc R U
C4 C 0.6460(4) -0.01327(18) 0.6343(2) 0.0405(14) Uani 1 1 d . .
H4 H 0.5969 0.0063 0.6275 0.049 Uiso 1 1 calc R U
C5 C 0.7911(4) -0.07205(19) 0.6558(2) 0.0467(15) Uani 1 1 d . .
H5 H 0.8398 -0.0921 0.6642 0.056 Uiso 1 1 calc R U
C6 C 0.6352(4) -0.06166(18) 0.6259(3) 0.0471(15) Uani 1 1 d . .
H6 H 0.5790 -0.0747 0.6130 0.057 Uiso 1 1 calc R U
C7 C 0.7079(4) -0.09041(18) 0.6365(3) 0.0448(15) Uani 1 1 d . .
C8 C 0.7528(4) -0.1722(2) 0.6400(3) 0.0543(17) Uani 1 1 d . .
C9 C 0.7829(5) -0.1919(3) 0.5985(3) 0.087(3) Uani 1 1 d . .
H9 H 0.7661 -0.1796 0.5598 0.105 Uiso 1 1 calc R U
C10 C 0.7797(5) -0.1881(2) 0.6969(3) 0.072(2) Uani 1 1 d . .
H10 H 0.7615 -0.1731 0.7264 0.086 Uiso 1 1 calc R U
C11 C 0.8393(5) -0.2307(2) 0.6125(3) 0.083(3) Uani 1 1 d . .
H11 H 0.8601 -0.2443 0.5833 0.099 Uiso 1 1 calc R U
C12 C 0.8352(4) -0.2274(2) 0.7111(3) 0.0623(19) Uani 1 1 d . .
H12 H 0.8524 -0.2389 0.7503 0.075 Uiso 1 1 calc R U
C13 C 0.8644(4) -0.24917(18) 0.6700(2) 0.0373(13) Uani 1 1 d . .
C14 C 0.9236(3) -0.29104(17) 0.6852(2) 0.0341(13) Uani 1 1 d . .
C15 C 0.4159(4) 0.11689(18) 0.6335(2) 0.0373(14) Uani 1 1 d . .
C16 C 0.3275(4) 0.10663(19) 0.5898(2) 0.0369(13) Uani 1 1 d . .
C17 C 0.3193(4) 0.0797(2) 0.5393(2) 0.0522(16) Uani 1 1 d . .
H17 H 0.3694 0.0673 0.5324 0.063 Uiso 1 1 calc R U
C18 C 0.2529(4) 0.1235(2) 0.5995(3) 0.0545(17) Uani 1 1 d . .
H18 H 0.2578 0.1409 0.6341 0.065 Uiso 1 1 calc R U
C19 C 0.2365(4) 0.0709(2) 0.4984(3) 0.0614(19) Uani 1 1 d . .
H19 H 0.2313 0.0528 0.4643 0.074 Uiso 1 1 calc R U
C20 C 0.1693(4) 0.1154(2) 0.5591(3) 0.0624(19) Uani 1 1 d . .
H20 H 0.1192 0.1276 0.5662 0.075 Uiso 1 1 calc R U
C21 C 0.1630(4) 0.0890(2) 0.5089(3) 0.0523(17) Uani 1 1 d . .
C22 C 0.0483(4) 0.0449(2) 0.4378(3) 0.0613(19) Uani 1 1 d . .
C23 C 0.0784(4) 0.0008(2) 0.4559(3) 0.0594(18) Uani 1 1 d . .
H23 H 0.1246 -0.0034 0.4911 0.071 Uiso 1 1 calc R U
C24 C -0.0207(5) 0.0514(3) 0.3855(4) 0.105(3) Uani 1 1 d . .
H24 H -0.0394 0.0819 0.3719 0.126 Uiso 1 1 calc R U
C25 C 0.0400(4) -0.0380(2) 0.4215(3) 0.0540(17) Uani 1 1 d . .
H25 H 0.0620 -0.0683 0.4330 0.065 Uiso 1 1 calc R U
C26 C -0.0610(5) 0.0122(3) 0.3540(3) 0.094(3) Uani 1 1 d . .
H26 H -0.1103 0.0163 0.3207 0.113 Uiso 1 1 calc R U
C27 C -0.0308(4) -0.0323(2) 0.3703(3) 0.0483(16) Uani 1 1 d . .
C28 C -0.0699(4) -0.0748(2) 0.3328(3) 0.0492(16) Uani 1 1 d . .
C29 C 0.5707(3) 0.07023(18) 0.8109(3) 0.0357(13) Uani 1 1 d . .
C30 C 0.6326(3) 0.02885(17) 0.8281(2) 0.0354(13) Uani 1 1 d . .
C31 C 0.6497(4) 0.0009(2) 0.7852(3) 0.0579(18) Uani 1 1 d . .
H31 H 0.6264 0.0088 0.7448 0.070 Uiso 1 1 calc R U
C32 C 0.6700(4) 0.01784(19) 0.8872(3) 0.0487(16) Uani 1 1 d . .
H32 H 0.6597 0.0371 0.9166 0.058 Uiso 1 1 calc R U
C33 C 0.7020(5) -0.0396(2) 0.8019(3) 0.072(2) Uani 1 1 d . .
H33 H 0.7123 -0.0593 0.7728 0.087 Uiso 1 1 calc R U
C34 C 0.7378(4) -0.04977(18) 0.8612(3) 0.0487(16) Uani 1 1 d . .
C35 C 0.7227(4) -0.02141(19) 0.9035(3) 0.0521(16) Uani 1 1 d . .
H35 H 0.7482 -0.0286 0.9439 0.063 Uiso 1 1 calc R U
C36 C 0.7729(4) -0.13302(18) 0.8622(2) 0.0465(15) Uani 1 1 d . .
C37 C 0.8428(4) -0.16497(18) 0.8760(2) 0.0459(15) Uani 1 1 d . .
H37 H 0.8997 -0.1544 0.8954 0.055 Uiso 1 1 calc R U
C38 C 0.6885(4) -0.14875(19) 0.8346(2) 0.0484(16) Uani 1 1 d . .
H38 H 0.6419 -0.1273 0.8249 0.058 Uiso 1 1 calc R U
C39 C 0.8278(4) -0.21203(17) 0.8612(2) 0.0409(14) Uani 1 1 d . .
H39 H 0.8750 -0.2331 0.8696 0.049 Uiso 1 1 calc R U
C40 C 0.7423(4) -0.22877(17) 0.8334(2) 0.0364(13) Uani 1 1 d . .
C41 C 0.6731(4) -0.19651(19) 0.8214(2) 0.0458(15) Uani 1 1 d . .
H41 H 0.6157 -0.2071 0.8042 0.055 Uiso 1 1 calc R U
C42 C 0.7269(4) -0.27971(19) 0.8168(2) 0.0418(14) Uani 1 1 d . .
C43 C 0.3530(4) 0.12002(19) 0.9021(2) 0.0381(13) Uani 1 1 d . .
C44 C 0.4128(4) 0.12745(19) 0.9635(2) 0.0419(14) Uani 1 1 d . .
C45 C 0.4838(4) 0.1568(2) 0.9758(3) 0.065(2) Uani 1 1 d . .
H45 H 0.4996 0.1711 0.9447 0.078 Uiso 1 1 calc R U
C46 C 0.3927(4) 0.1043(2) 1.0104(3) 0.0586(18) Uani 1 1 d . .
H46 H 0.3451 0.0835 1.0019 0.070 Uiso 1 1 calc R U
C47 C 0.5328(5) 0.1655(3) 1.0351(3) 0.092(3) Uani 1 1 d . .
H47 H 0.5809 0.1860 1.0441 0.111 Uiso 1 1 calc R U
C48 C 0.4420(4) 0.1117(2) 1.0685(3) 0.066(2) Uani 1 1 d . .
H48 H 0.4294 0.0954 1.0994 0.079 Uiso 1 1 calc R U
C49 C 0.5093(5) 0.1431(2) 1.0808(3) 0.079(3) Uani 1 1 d . .
C50 C 0.6130(7) 0.1858(3) 1.1598(3) 0.093(3) Uani 1 1 d . .
C51 C 0.5850(5) 0.2316(3) 1.1544(3) 0.088(3) Uani 1 1 d . .
H51 H 0.5267 0.2389 1.1337 0.106 Uiso 1 1 calc R U
C52 C 0.6991(6) 0.1731(2) 1.1893(3) 0.083(3) Uani 1 1 d . .
H52 H 0.7168 0.1415 1.1918 0.100 Uiso 1 1 calc R U
C53 C 0.6439(4) 0.2673(2) 1.1800(2) 0.0595(19) Uani 1 1 d . .
H53 H 0.6255 0.2988 1.1772 0.071 Uiso 1 1 calc R U
C54 C 0.7580(5) 0.2086(2) 1.2148(3) 0.063(2) Uani 1 1 d . .
H54 H 0.8161 0.2010 1.2355 0.076 Uiso 1 1 calc R U
C55 C 0.7310(4) 0.25578(19) 1.2099(2) 0.0422(14) Uani 1 1 d . .
C56 C 0.7968(4) 0.29325(18) 1.2385(2) 0.0360(13) Uani 1 1 d . .
C57 C 0.0919(4) 0.19401(18) 0.8014(2) 0.0365(13) Uani 1 1 d . .
C58 C 0.0820(4) 0.24441(17) 0.8193(2) 0.0361(13) Uani 1 1 d . .
C59 C 0.1533(4) 0.2735(2) 0.8378(3) 0.0585(18) Uani 1 1 d . .
H59 H 0.2093 0.2611 0.8429 0.070 Uiso 1 1 calc R U
C60 C 0.0011(4) 0.2633(2) 0.8144(3) 0.0571(18) Uani 1 1 d . .
H60 H -0.0483 0.2438 0.8028 0.068 Uiso 1 1 calc R U
C61 C 0.1440(5) 0.3213(2) 0.8490(3) 0.072(2) Uani 1 1 d . .
H61 H 0.1932 0.3409 0.8612 0.086 Uiso 1 1 calc R U
C62 C -0.0090(4) 0.3103(2) 0.8260(3) 0.0561(17) Uani 1 1 d . .
H62 H -0.0645 0.3224 0.8230 0.067 Uiso 1 1 calc R U
C63 C 0.0628(5) 0.33905(18) 0.8420(3) 0.0490(16) Uani 1 1 d . .
C64 C 0.0782(4) 0.42115(19) 0.8199(3) 0.0515(16) Uani 1 1 d . .
C65 C 0.0914(5) 0.4124(2) 0.7665(3) 0.074(2) Uani 1 1 d . .
H65 H 0.0813 0.3823 0.7496 0.089 Uiso 1 1 calc R U
C66 C 0.0846(4) 0.46641(18) 0.8422(3) 0.0524(17) Uani 1 1 d . .
H66 H 0.0712 0.4729 0.8774 0.063 Uiso 1 1 calc R U
C67 C 0.1201(5) 0.44856(19) 0.7373(3) 0.064(2) Uani 1 1 d . .
H67 H 0.1316 0.4422 0.7014 0.077 Uiso 1 1 calc R U
C68 C 0.1110(4) 0.50184(18) 0.8117(3) 0.0527(17) Uani 1 1 d . .
H68 H 0.1148 0.5327 0.8265 0.063 Uiso 1 1 calc R U
C69 C 0.1321(4) 0.49371(17) 0.7603(2) 0.0386(14) Uani 1 1 d . .
C70 C 0.1688(4) 0.53211(18) 0.7319(2) 0.0382(14) Uani 1 1 d . .
C71 C 0.0386(4) 0.05091(19) 0.8011(3) 0.0415(14) Uani 1 1 d . .
C72 C 0.0424(4) 0.0082(2) 0.8396(3) 0.0471(15) Uani 1 1 d . .
C73 C 0.1070(5) 0.0045(2) 0.8930(3) 0.081(2) Uani 1 1 d . .
H73 H 0.1479 0.0288 0.9059 0.097 Uiso 1 1 calc R U
C74 C -0.0152(5) -0.0281(3) 0.8212(3) 0.099(3) Uani 1 1 d . .
H74 H -0.0604 -0.0254 0.7851 0.118 Uiso 1 1 calc R U
C75 C 0.1118(6) -0.0352(2) 0.9282(3) 0.102(3) Uani 1 1 d . .
H75 H 0.1543 -0.0371 0.9656 0.123 Uiso 1 1 calc R U
C76 C -0.0085(6) -0.0689(3) 0.8545(3) 0.125(4) Uani 1 1 d . .
H76 H -0.0467 -0.0942 0.8404 0.150 Uiso 1 1 calc R U
C77 C 0.0549(6) -0.0715(2) 0.9085(3) 0.091(3) Uani 1 1 d . .
C78 C 0.0979(7) -0.1151(3) 1.0016(3) 0.083(3) Uani 1 1 d . .
C79 C 0.1847(6) -0.1271(2) 1.0256(3) 0.079(2) Uani 1 1 d . .
H79 H 0.2199 -0.1320 1.0009 0.094 Uiso 1 1 calc R U
C80 C 0.0469(6) -0.1064(3) 1.0360(4) 0.103(3) Uani 1 1 d . .
H80 H -0.0111 -0.0966 1.0187 0.124 Uiso 1 1 calc R U
C81 C 0.2198(5) -0.1320(2) 1.0878(3) 0.0621(19) Uani 1 1 d . .
H81 H 0.2788 -0.1400 1.1048 0.074 Uiso 1 1 calc R U
C82 C 0.0805(5) -0.1119(3) 1.0983(3) 0.090(3) Uani 1 1 d . .
H82 H 0.0444 -0.1067 1.1222 0.108 Uiso 1 1 calc R U
C83 C 0.1670(4) -0.1250(2) 1.1240(3) 0.0478(16) Uani 1 1 d . .
C84 C 0.2041(4) -0.13038(19) 1.1911(2) 0.0422(14) Uani 1 1 d . .
C85 C 0.4554(6) 0.2261(3) 0.6249(5) 0.114(4) Uani 1 1 d . .
H85 H 0.4402 0.2288 0.6601 0.137 Uiso 1 1 calc R U
C86 C 0.3234(9) 0.2676(5) 0.5761(6) 0.238(7) Uani 1 1 d D U
H87A H 0.3275 0.2849 0.6122 0.286 Uiso 1 1 calc R U
H87B H 0.2775 0.2443 0.5694 0.286 Uiso 1 1 calc R U
H87C H 0.3099 0.2893 0.5428 0.286 Uiso 1 1 calc R U
C87 C 0.4169(9) 0.2351(6) 0.5249(6) 0.277(10) Uani 1 1 d . U
H86A H 0.4381 0.2631 0.5104 0.332 Uiso 1 1 calc R U
H86B H 0.3623 0.2253 0.4965 0.332 Uiso 1 1 calc R U
H86C H 0.4596 0.2101 0.5299 0.332 Uiso 1 1 calc R U
N1 N 0.4033(5) 0.2452(3) 0.5816(4) 0.141(4) Uani 1 1 d D U
O1 O 0.8097(3) 0.07773(13) 0.65867(18) 0.0563(11) Uani 1 1 d . .
O2 O 0.6770(3) 0.08052(13) 0.6707(2) 0.0649(13) Uani 1 1 d . .
O3 O 0.6881(3) -0.13746(13) 0.6229(2) 0.0761(15) Uani 1 1 d . .
O4 O 0.9573(3) -0.30744(13) 0.64795(16) 0.0474(10) Uani 1 1 d . .
O5 O 0.9429(2) -0.30869(11) 0.73823(14) 0.0329(8) Uani 1 1 d . .
O6 O 0.4843(2) 0.10245(14) 0.62384(16) 0.0496(10) Uani 1 1 d . .
O7 O 0.4187(2) 0.14139(12) 0.67919(15) 0.0423(10) Uani 1 1 d . .
O8 O 0.0791(3) 0.08623(16) 0.4688(2) 0.0832(16) Uani 1 1 d . .
O9 O -0.1488(3) -0.07106(16) 0.30010(19) 0.0717(14) Uani 1 1 d . .
O10 O -0.0242(3) -0.11095(15) 0.33501(18) 0.0560(11) Uani 1 1 d . .
O11 O 0.5518(2) 0.08808(11) 0.75745(15) 0.0370(9) Uani 1 1 d . .
O12 O 0.5367(2) 0.08640(13) 0.84795(16) 0.0467(10) Uani 1 1 d . .
O13 O 0.7959(3) -0.08739(13) 0.8810(2) 0.0723(15) Uani 1 1 d . .
O14 O 0.7937(3) -0.30525(12) 0.82042(17) 0.0498(10) Uani 1 1 d . .
O15 O 0.6500(3) -0.29490(13) 0.8020(2) 0.0621(12) Uani 1 1 d . .
O16 O 0.3711(2) 0.13831(12) 0.85717(15) 0.0358(8) Uani 1 1 d . .
O17 O 0.2847(3) 0.09636(14) 0.89458(16) 0.0517(11) Uani 1 1 d . .
O18 O 0.5546(5) 0.1482(2) 1.1397(2) 0.145(3) Uani 1 1 d . .
O19 O 0.8757(2) 0.28160(12) 1.26132(18) 0.0504(11) Uani 1 1 d . .
O20 O 0.7734(2) 0.33648(11) 1.23731(14) 0.0375(9) Uani 1 1 d . .
O21 O 0.1679(2) 0.17694(12) 0.81549(17) 0.0435(10) Uani 1 1 d . .
O22 O 0.0241(3) 0.17274(13) 0.77245(18) 0.0575(12) Uani 1 1 d . .
O23 O 0.0503(3) 0.38690(12) 0.8535(2) 0.0677(14) Uani 1 1 d . .
O24 O 0.2165(3) 0.52309(12) 0.70024(18) 0.0519(11) Uani 1 1 d . .
O25 O 0.1535(2) 0.57488(11) 0.74324(15) 0.0372(9) Uani 1 1 d . .
O26 O 0.1066(3) 0.07658(13) 0.81407(17) 0.0534(11) Uani 1 1 d . .
O27 O -0.0290(2) 0.05875(13) 0.75851(18) 0.0528(11) Uani 1 1 d . .
O28 O 0.0586(4) -0.11416(17) 0.9393(2) 0.134(3) Uani 1 1 d . .
O29 O 0.2844(2) -0.13710(14) 1.21217(15) 0.0490(10) Uani 1 1 d . .
O30 O 0.1514(3) -0.12696(15) 1.22044(18) 0.0607(12) Uani 1 1 d . .
O31 O 0.6175(7) 0.1384(4) 0.5816(5) 0.271(5) Uiso 1 1 d . .
H31A H 0.5872 0.1129 0.5757 0.326 Uiso 1 1 d R U
H31B H 0.5817 0.1616 0.5743 0.326 Uiso 1 1 d R U
O32 O -0.1170(4) 0.1610(2) 0.6049(3) 0.132(2) Uiso 1 1 d . .
H32A H -0.1155 0.1721 0.5714 0.158 Uiso 1 1 d R U
H32B H -0.1649 0.1457 0.5985 0.158 Uiso 1 1 d R U
O33 O 0.5227(3) 0.20431(16) 0.6309(2) 0.0682(14) Uani 1 1 d . .
Tb1 Tb 0.60682(2) 0.14252(2) 0.69479(2) 0.03079(7) Uani 1 1 d . .
Tb2 Tb 0.43987(2) 0.14079(2) 0.78122(2) 0.02709(6) Uani 1 1 d . .
Tb3 Tb 0.22024(2) 0.10566(2) 0.78991(2) 0.03109(7) Uani 1 1 d . .
Tb4 Tb -0.08516(2) 0.13078(2) 0.70701(2) 0.03901(8) 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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 124.8(5) . .
O2 C1 C2 116.8(5) . .
O1 C1 C2 118.5(5) . .
C4 C2 C3 119.0(5) . .
C4 C2 C1 119.2(5) . .
C3 C2 C1 121.8(5) . .
C5 C3 C2 120.3(5) . .
C6 C4 C2 120.2(5) . .
C7 C5 C3 119.6(5) . .
C7 C6 C4 119.6(5) . .
C5 C7 C6 121.2(5) . .
C5 C7 O3 124.9(5) . .
C6 C7 O3 113.8(5) . .
C9 C8 C10 120.5(6) . .
C9 C8 O3 119.0(6) . .
C10 C8 O3 120.3(6) . .
C8 C9 C11 120.5(6) . .
C8 C10 C12 119.3(6) . .
C13 C11 C9 119.9(6) . .
C13 C12 C10 121.8(6) . .
C12 C13 C11 117.9(5) . .
C12 C13 C14 121.7(5) . .
C11 C13 C14 120.4(5) . .
O4 C14 O5 120.5(5) . .
O4 C14 C13 120.4(5) . .
O5 C14 C13 119.1(5) . .
O4 C14 Tb2 58.8(3) . 2_646
O5 C14 Tb2 62.1(2) . 2_646
C13 C14 Tb2 170.1(4) . 2_646
O6 C15 O7 121.7(5) . .
O6 C15 C16 120.3(5) . .
O7 C15 C16 117.9(6) . .
C18 C16 C17 118.5(5) . .
C18 C16 C15 120.4(5) . .
C17 C16 C15 121.1(5) . .
C16 C17 C19 120.6(6) . .
C16 C18 C20 122.1(5) . .
C21 C19 C17 119.5(6) . .
C21 C20 C18 118.3(6) . .
C20 C21 C19 121.1(5) . .
C20 C21 O8 114.6(6) . .
C19 C21 O8 124.1(6) . .
C23 C22 O8 125.1(6) . .
C23 C22 C24 120.6(6) . .
O8 C22 C24 114.3(6) . .
C22 C23 C25 119.4(6) . .
C26 C24 C22 118.8(7) . .
C27 C25 C23 120.8(6) . .
C27 C26 C24 121.7(6) . .
C26 C27 C25 118.5(6) . .
C26 C27 C28 121.6(5) . .
C25 C27 C28 119.8(6) . .
O10 C28 O9 123.8(6) . .
O10 C28 C27 119.7(5) . .
O9 C28 C27 116.5(6) . .
O12 C29 O11 120.7(5) . .
O12 C29 C30 119.3(5) . .
O11 C29 C30 120.0(5) . .
C32 C30 C31 119.4(5) . .
C32 C30 C29 119.7(5) . .
C31 C30 C29 120.8(5) . .
C30 C31 C33 120.0(6) . .
C30 C32 C35 120.3(5) . .
C34 C33 C31 119.1(6) . .
C35 C34 C33 120.7(5) . .
C35 C34 O13 117.1(5) . .
C33 C34 O13 122.1(6) . .
C34 C35 C32 120.4(6) . .
O13 C36 C38 125.4(5) . .
O13 C36 C37 114.5(5) . .
C38 C36 C37 120.0(5) . .
C39 C37 C36 120.0(5) . .
C36 C38 C41 119.9(5) . .
C37 C39 C40 120.8(5) . .
C41 C40 C39 118.3(5) . .
C41 C40 C42 121.4(5) . .
C39 C40 C42 120.3(5) . .
C38 C41 C40 120.9(5) . .
O15 C42 O14 124.1(5) . .
O15 C42 C40 118.3(5) . .
O14 C42 C40 117.5(5) . .
O17 C43 O16 120.4(5) . .
O17 C43 C44 119.4(5) . .
O16 C43 C44 120.2(5) . .
C45 C44 C46 119.7(5) . .
C45 C44 C43 122.6(5) . .
C46 C44 C43 117.7(5) . .
C44 C45 C47 119.6(6) . .
C48 C46 C44 120.8(6) . .
C49 C47 C45 119.3(6) . .
C49 C48 C46 119.4(6) . .
C48 C49 O18 115.2(6) . .
C48 C49 C47 121.1(6) . .
O18 C49 C47 123.5(6) . .
C51 C50 C52 122.7(7) . .
C51 C50 O18 121.5(9) . .
C52 C50 O18 115.7(8) . .
C50 C51 C53 119.3(7) . .
C54 C52 C50 118.1(7) . .
C51 C53 C55 119.5(7) . .
C52 C54 C55 120.3(7) . .
C53 C55 C54 120.1(6) . .
C53 C55 C56 121.2(5) . .
C54 C55 C56 118.7(5) . .
O19 C56 O20 120.7(5) . .
O19 C56 C55 118.9(5) . .
O20 C56 C55 120.3(5) . .
O19 C56 Tb2 55.5(3) . 4_666
O20 C56 Tb2 65.5(3) . 4_666
C55 C56 Tb2 170.4(4) . 4_666
O22 C57 O21 124.8(5) . .
O22 C57 C58 117.3(5) . .
O21 C57 C58 117.8(5) . .
C59 C58 C60 117.9(5) . .
C59 C58 C57 120.5(5) . .
C60 C58 C57 121.5(5) . .
C58 C59 C61 121.1(6) . .
C58 C60 C62 121.7(6) . .
C63 C61 C59 119.3(6) . .
C63 C62 C60 119.3(6) . .
C61 C63 C62 120.7(5) . .
C61 C63 O23 121.3(6) . .
C62 C63 O23 117.9(6) . .
C65 C64 C66 120.4(5) . .
C65 C64 O23 124.1(5) . .
C66 C64 O23 115.2(5) . .
C64 C65 C67 119.7(5) . .
C68 C66 C64 118.6(6) . .
C69 C67 C65 121.0(6) . .
C69 C68 C66 122.6(5) . .
C68 C69 C67 117.4(5) . .
C68 C69 C70 120.7(5) . .
C67 C69 C70 121.9(5) . .
O24 C70 O25 120.6(5) . .
O24 C70 C69 121.2(5) . .
O25 C70 C69 118.1(5) . .
O24 C70 Tb3 61.1(3) . 2_556
O25 C70 Tb3 61.4(3) . 2_556
C69 C70 Tb3 163.2(4) . 2_556
O27 C71 O26 124.2(5) . .
O27 C71 C72 119.5(5) . .
O26 C71 C72 116.4(5) . .
C74 C72 C73 118.9(6) . .
C74 C72 C71 121.2(5) . .
C73 C72 C71 119.8(5) . .
C72 C73 C75 120.1(6) . .
C72 C74 C76 121.5(6) . .
C77 C75 C73 120.1(6) . .
C77 C76 C74 118.8(7) . .
C75 C77 C76 120.5(6) . .
C75 C77 O28 123.9(6) . .
C76 C77 O28 115.6(6) . .
C80 C78 C79 121.8(7) . .
C80 C78 O28 117.7(9) . .
C79 C78 O28 120.4(9) . .
C78 C79 C81 118.9(8) . .
C78 C80 C82 120.0(8) . .
C83 C81 C79 120.1(7) . .
C83 C82 C80 119.9(8) . .
C82 C83 C81 119.2(6) . .
C82 C83 C84 120.3(6) . .
C81 C83 C84 120.5(5) . .
O29 C84 O30 125.8(5) . .
O29 C84 C83 117.3(6) . .
O30 C84 C83 116.9(5) . .
O33 C85 N1 132.5(11) . .
C85 N1 C86 130.3(11) . .
C85 N1 C87 115.0(11) . .
C86 N1 C87 113.4(10) . .
C1 O1 Tb4 141.9(4) . 1_655
C1 O2 Tb1 156.4(4) . .
C7 O3 C8 120.9(5) . .
C14 O4 Tb2 95.2(3) . 2_646
C14 O5 Tb1 145.7(3) . 2_646
C14 O5 Tb2 90.8(3) . 2_646
Tb1 O5 Tb2 102.07(11) 2_646 2_646
C15 O6 Tb1 106.9(3) . .
C15 O7 Tb2 146.0(3) . .
C15 O7 Tb1 83.1(3) . .
Tb2 O7 Tb1 92.97(11) . .
C22 O8 C21 121.4(5) . .
C28 O9 Tb3 130.4(4) . 3_556
C28 O10 Tb4 133.4(4) . 3_556
C29 O11 Tb1 142.8(3) . .
C29 O11 Tb2 89.2(3) . .
Tb1 O11 Tb2 99.88(11) . .
C29 O12 Tb2 96.4(3) . .
C36 O13 C34 121.4(4) . .
C42 O14 Tb1 166.3(4) . 2_646
C42 O15 Tb4 135.3(4) . 2_546
C43 O16 Tb2 154.8(3) . .
C43 O16 Tb3 87.5(3) . .
Tb2 O16 Tb3 96.37(11) . .
C43 O17 Tb3 99.9(3) . .
C49 O18 C50 121.1(5) . .
C56 O19 Tb2 99.1(3) . 4_666
C56 O20 Tb3 143.4(3) . 4_666
C56 O20 Tb2 88.3(3) . 4_666
Tb3 O20 Tb2 96.32(11) 4_666 4_666
C57 O21 Tb3 131.3(3) . .
C57 O22 Tb4 168.9(4) . .
C64 O23 C63 117.7(4) . .
C70 O24 Tb3 93.3(3) . 2_556
C70 O25 Tb2 148.0(3) . 2_556
C70 O25 Tb3 92.3(3) . 2_556
Tb2 O25 Tb3 99.24(11) 2_556 2_556
C71 O26 Tb3 149.5(4) . .
C71 O27 Tb4 130.8(4) . .
C77 O28 C78 119.4(5) . .
C84 O29 Tb1 139.7(4) . 3_657
C84 O30 Tb4 164.4(4) . 3_557
C85 O33 Tb1 138.0(5) . .
O2 Tb1 O14 92.20(15) . 2_656
O2 Tb1 O29 84.17(15) . 3_657
O14 Tb1 O29 80.44(13) 2_656 3_657
O2 Tb1 O5 154.70(14) . 2_656
O14 Tb1 O5 96.81(12) 2_656 2_656
O29 Tb1 O5 74.15(12) 3_657 2_656
O2 Tb1 O33 129.15(17) . .
O14 Tb1 O33 73.64(14) 2_656 .
O29 Tb1 O33 137.49(15) 3_657 .
O5 Tb1 O33 76.14(14) 2_656 .
O2 Tb1 O6 79.87(14) . .
O14 Tb1 O6 130.55(13) 2_656 .
O29 Tb1 O6 145.25(13) 3_657 .
O5 Tb1 O6 110.93(13) 2_656 .
O33 Tb1 O6 74.47(14) . .
O2 Tb1 O11 87.80(14) . .
O14 Tb1 O11 152.97(13) 2_656 .
O29 Tb1 O11 72.67(12) 3_657 .
O5 Tb1 O11 73.55(11) 2_656 .
O33 Tb1 O11 125.86(13) . .
O6 Tb1 O11 76.04(12) . .
O2 Tb1 O31 62.2(3) . .
O14 Tb1 O31 67.5(2) 2_656 .
O29 Tb1 O31 131.1(3) 3_657 .
O5 Tb1 O31 142.9(2) 2_656 .
O33 Tb1 O31 67.3(3) . .
O6 Tb1 O31 65.7(3) . .
O11 Tb1 O31 134.2(2) . .
O2 Tb1 O7 122.40(12) . .
O14 Tb1 O7 136.96(11) 2_656 .
O29 Tb1 O7 123.96(12) 3_657 .
O5 Tb1 O7 63.47(10) 2_656 .
O33 Tb1 O7 64.83(12) . .
O6 Tb1 O7 47.49(12) . .
O11 Tb1 O7 61.69(10) . .
O31 Tb1 O7 104.4(2) . .
O7 Tb2 O25 82.64(12) . 2_546
O7 Tb2 O16 145.69(12) . .
O25 Tb2 O16 75.69(12) 2_546 .
O7 Tb2 O12 122.87(13) . .
O25 Tb2 O12 83.52(13) 2_546 .
O16 Tb2 O12 81.04(12) . .
O7 Tb2 O19 82.75(13) . 4_565
O25 Tb2 O19 118.26(12) 2_546 4_565
O16 Tb2 O19 84.49(13) . 4_565
O12 Tb2 O19 149.81(13) . 4_565
O7 Tb2 O4 123.83(12) . 2_656
O25 Tb2 O4 152.84(12) 2_546 2_656
O16 Tb2 O4 82.84(12) . 2_656
O12 Tb2 O4 76.80(13) . 2_656
O19 Tb2 O4 75.21(13) 4_565 2_656
O7 Tb2 O5 71.80(11) . 2_656
O25 Tb2 O5 149.64(11) 2_546 2_656
O16 Tb2 O5 134.48(11) . 2_656
O12 Tb2 O5 96.56(12) . 2_656
O19 Tb2 O5 75.22(12) 4_565 2_656
O4 Tb2 O5 52.90(11) 2_656 2_656
O7 Tb2 O11 70.33(12) . .
O25 Tb2 O11 85.37(11) 2_546 .
O16 Tb2 O11 132.51(11) . .
O12 Tb2 O11 53.46(11) . .
O19 Tb2 O11 141.80(13) 4_565 .
O4 Tb2 O11 97.42(12) 2_656 .
O5 Tb2 O11 70.97(10) 2_656 .
O7 Tb2 O20 77.42(12) . 4_565
O25 Tb2 O20 66.68(11) 2_546 4_565
O16 Tb2 O20 69.72(11) . 4_565
O12 Tb2 O20 142.16(12) . 4_565
O19 Tb2 O20 51.61(11) 4_565 4_565
O4 Tb2 O20 120.89(12) 2_656 4_565
O5 Tb2 O20 120.99(10) 2_656 4_565
O11 Tb2 O20 139.64(11) . 4_565
O7 Tb2 C14 97.98(15) . 2_656
O25 Tb2 C14 170.18(13) 2_546 2_656
O16 Tb2 C14 107.87(14) . 2_656
O12 Tb2 C14 87.98(14) . 2_656
O19 Tb2 C14 71.47(13) 4_565 2_656
O4 Tb2 C14 26.03(13) 2_656 2_656
O5 Tb2 C14 27.00(12) 2_656 2_656
O11 Tb2 C14 85.63(13) . 2_656
O20 Tb2 C14 123.07(12) 4_565 2_656
O7 Tb2 C56 77.65(14) . 4_565
O25 Tb2 C56 92.82(14) 2_546 4_565
O16 Tb2 C56 77.21(13) . 4_565
O12 Tb2 C56 158.18(14) . 4_565
O19 Tb2 C56 25.44(13) 4_565 4_565
O4 Tb2 C56 98.51(14) 2_656 4_565
O5 Tb2 C56 97.32(13) 2_656 4_565
O11 Tb2 C56 147.90(13) . 4_565
O20 Tb2 C56 26.24(12) 4_565 4_565
C14 Tb2 C56 96.89(15) 2_656 4_565
O26 Tb3 O9 82.09(15) . 3_556
O26 Tb3 O21 82.33(13) . .
O9 Tb3 O21 119.31(14) 3_556 .
O26 Tb3 O20 147.65(13) . 4_565
O9 Tb3 O20 88.28(15) 3_556 4_565
O21 Tb3 O20 75.65(12) . 4_565
O26 Tb3 O17 79.85(14) . .
O9 Tb3 O17 147.67(16) 3_556 .
O21 Tb3 O17 84.52(14) . .
O20 Tb3 O17 120.52(12) 4_565 .
O26 Tb3 O24 88.36(14) . 2_546
O9 Tb3 O24 76.31(15) 3_556 2_546
O21 Tb3 O24 160.16(13) . 2_546
O20 Tb3 O24 119.29(13) 4_565 2_546
O17 Tb3 O24 76.58(13) . 2_546
O26 Tb3 O25 138.11(13) . 2_546
O9 Tb3 O25 77.82(13) 3_556 2_546
O21 Tb3 O25 139.48(11) . 2_546
O20 Tb3 O25 68.09(11) 4_565 2_546
O17 Tb3 O25 98.44(13) . 2_546
O24 Tb3 O25 51.37(12) 2_546 2_546
O26 Tb3 O16 130.69(13) . .
O9 Tb3 O16 144.62(13) 3_556 .
O21 Tb3 O16 82.95(11) . .
O20 Tb3 O16 70.00(11) 4_565 .
O17 Tb3 O16 52.04(12) . .
O24 Tb3 O16 90.04(12) 2_546 .
O25 Tb3 O16 68.37(10) 2_546 .
O26 Tb3 C70 112.11(16) . 2_546
O9 Tb3 C70 71.85(15) 3_556 2_546
O21 Tb3 C70 163.70(14) . 2_546
O20 Tb3 C70 93.75(15) 4_565 2_546
O17 Tb3 C70 90.52(15) . 2_546
O24 Tb3 C70 25.59(13) 2_546 2_546
O25 Tb3 C70 26.29(13) 2_546 2_546
O16 Tb3 C70 81.77(13) . 2_546
O30 Tb4 O22 87.47(16) 3_557 .
O30 Tb4 O1 84.26(15) 3_557 1_455
O22 Tb4 O1 167.45(15) . 1_455
O30 Tb4 O15 79.25(15) 3_557 2_556
O22 Tb4 O15 79.62(14) . 2_556
O1 Tb4 O15 107.94(14) 1_455 2_556
O30 Tb4 O10 153.23(15) 3_557 3_556
O22 Tb4 O10 83.70(14) . 3_556
O1 Tb4 O10 99.59(14) 1_455 3_556
O15 Tb4 O10 123.49(15) 2_556 3_556
O30 Tb4 O27 76.66(14) 3_557 .
O22 Tb4 O27 90.55(13) . .
O1 Tb4 O27 78.39(14) 1_455 .
O15 Tb4 O27 154.34(15) 2_556 .
O10 Tb4 O27 78.20(14) 3_556 .
O30 Tb4 O32 138.41(18) 3_557 .
O22 Tb4 O32 111.51(19) . .
O1 Tb4 O32 80.83(18) 1_455 .
O15 Tb4 O32 69.02(18) 2_556 .
O10 Tb4 O32 68.03(18) 3_556 .
O27 Tb4 O32 136.38(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.253(6) .
C1 O1 1.253(6) .
C1 C2 1.489(7) .
C2 C4 1.389(7) .
C2 C3 1.393(7) .
C3 C5 1.379(7) .
C4 C6 1.380(7) .
C5 C7 1.365(7) .
C6 C7 1.373(7) .
C7 O3 1.376(6) .
C8 C9 1.332(9) .
C8 C10 1.345(8) .
C8 O3 1.388(6) .
C9 C11 1.389(8) .
C10 C12 1.391(8) .
C11 C13 1.383(7) .
C12 C13 1.340(7) .
C13 C14 1.483(7) .
C14 O4 1.245(6) .
C14 O5 1.284(6) .
C14 Tb2 2.827(5) 2_646
C15 O6 1.248(6) .
C15 O7 1.262(6) .
C15 C16 1.494(7) .
C16 C18 1.364(8) .
C16 C17 1.376(7) .
C17 C19 1.396(8) .
C18 C20 1.396(8) .
C19 C21 1.368(8) .
C20 C21 1.367(8) .
C21 O8 1.382(6) .
C22 C23 1.352(8) .
C22 O8 1.380(7) .
C22 C24 1.385(8) .
C23 C25 1.383(7) .
C24 C26 1.374(8) .
C25 C27 1.382(7) .
C26 C27 1.354(8) .
C27 C28 1.502(8) .
C28 O10 1.243(7) .
C28 O9 1.261(7) .
C29 O12 1.242(6) .
C29 O11 1.295(6) .
C29 C30 1.500(7) .
C30 C32 1.365(7) .
C30 C31 1.368(7) .
C31 C33 1.394(7) .
C32 C35 1.370(7) .
C33 C34 1.361(8) .
C34 C35 1.350(8) .
C34 O13 1.390(6) .
C36 O13 1.371(6) .
C36 C38 1.375(8) .
C36 C37 1.391(7) .
C37 C39 1.372(7) .
C38 C41 1.384(7) .
C39 C40 1.401(7) .
C40 C41 1.389(7) .
C40 C42 1.486(7) .
C42 O15 1.244(6) .
C42 O14 1.267(6) .
C43 O17 1.243(6) .
C43 O16 1.282(6) .
C43 C44 1.476(7) .
C44 C45 1.361(7) .
C44 C46 1.396(7) .
C45 C47 1.391(8) .
C46 C48 1.363(7) .
C47 C49 1.387(9) .
C48 C49 1.352(8) .
C49 O18 1.355(7) .
C50 C51 1.359(11) .
C50 C52 1.380(11) .
C50 O18 1.393(7) .
C51 C53 1.380(8) .
C52 C54 1.376(8) .
C53 C55 1.388(8) .
C54 C55 1.389(8) .
C55 C56 1.494(7) .
C56 O19 1.250(6) .
C56 O20 1.270(6) .
C56 Tb2 2.873(5) 4_666
C57 O22 1.241(6) .
C57 O21 1.250(6) .
C57 C58 1.502(7) .
C58 C59 1.360(7) .
C58 C60 1.367(7) .
C59 C61 1.388(7) .
C60 C62 1.369(7) .
C61 C63 1.351(8) .
C62 C63 1.358(8) .
C63 O23 1.400(6) .
C64 C65 1.353(8) .
C64 C66 1.369(7) .
C64 O23 1.400(6) .
C65 C67 1.380(8) .
C66 C68 1.367(7) .
C67 C69 1.371(7) .
C68 C69 1.365(7) .
C69 C70 1.479(7) .
C70 O24 1.241(6) .
C70 O25 1.272(6) .
C70 Tb3 2.870(5) 2_556
C71 O27 1.244(6) .
C71 O26 1.261(6) .
C71 C72 1.492(7) .
C72 C74 1.354(8) .
C72 C73 1.360(8) .
C73 C75 1.376(8) .
C74 C76 1.374(8) .
C75 C77 1.351(9) .
C76 C77 1.357(9) .
C77 O28 1.392(7) .
C78 C80 1.332(11) .
C78 C79 1.367(11) .
C78 O28 1.400(8) .
C79 C81 1.399(8) .
C80 C82 1.398(10) .
C81 C83 1.380(8) .
C82 C83 1.376(8) .
C83 C84 1.508(7) .
C84 O29 1.237(6) .
C84 O30 1.242(7) .
C85 O33 1.206(9) .
C85 N1 1.222(9) .
C86 N1 1.392(11) .
C87 N1 1.438(14) .
O1 Tb4 2.272(4) 1_655
O2 Tb1 2.236(4) .
O4 Tb2 2.428(3) 2_646
O5 Tb1 2.395(3) 2_646
O5 Tb2 2.499(3) 2_646
O6 Tb1 2.421(3) .
O7 Tb2 2.308(3) .
O7 Tb1 2.909(4) .
O9 Tb3 2.284(4) 3_556
O10 Tb4 2.318(4) 3_556
O11 Tb1 2.462(3) .
O11 Tb2 2.510(3) .
O12 Tb2 2.386(3) .
O14 Tb1 2.269(4) 2_646
O15 Tb4 2.314(4) 2_546
O16 Tb2 2.359(3) .
O16 Tb3 2.606(3) .
O17 Tb3 2.364(3) .
O19 Tb2 2.397(3) 4_666
O20 Tb3 2.351(3) 4_666
O20 Tb2 2.615(3) 4_666
O21 Tb3 2.321(3) .
O22 Tb4 2.267(4) .
O24 Tb3 2.516(4) 2_556
O25 Tb2 2.338(3) 2_556
O25 Tb3 2.522(3) 2_556
O26 Tb3 2.214(4) .
O27 Tb4 2.389(4) .
O29 Tb1 2.337(3) 3_657
O30 Tb4 2.261(4) 3_557
O31 Tb1 2.711(10) .
O32 Tb4 2.442(6) .
O33 Tb1 2.415(4) .
Tb1 O14 2.269(4) 2_656
Tb1 O29 2.337(3) 3_657
Tb1 O5 2.395(3) 2_656
Tb2 O25 2.338(3) 2_546
Tb2 O19 2.397(3) 4_565
Tb2 O4 2.428(3) 2_656
Tb2 O5 2.499(3) 2_656
Tb2 O20 2.615(3) 4_565
Tb2 C14 2.827(5) 2_656
Tb2 C56 2.873(5) 4_565
Tb3 O9 2.284(4) 3_556
Tb3 O20 2.351(3) 4_565
Tb3 O24 2.516(4) 2_546
Tb3 O25 2.522(3) 2_546
Tb3 C70 2.870(5) 2_546
Tb4 O30 2.261(4) 3_557
Tb4 O1 2.272(4) 1_455
Tb4 O15 2.314(4) 2_556
Tb4 O10 2.318(4) 3_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 0.000 0.000 0.000 39 3 ' '
2 -0.500 0.000 0.273 1237 287 ' '
3 0.000 0.500 0.933 1237 287 ' '
4 0.500 0.500 0.500 39 3 ' '
