#------------------------------------------------------------------------------
#$Date: 2015-06-16 10:50:16 +0300 (Tue, 16 Jun 2015) $
#$Revision: 139256 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117301.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_7117301
loop_
_publ_author_name
'Hang Xu'
'Chun-Shuai Cao'
'Bin Zhao'
_publ_section_title
;
 A water-stable lanthanide-organic framework as a recyclable luminescent
 probe for detecting pollutant phosphorus anions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10280
_journal_paper_doi               10.1039/C5cc02596F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '0.5(C162 H98 O40 Tb6)'
_chemical_formula_sum            'C81 H49 O20 Tb3'
_chemical_formula_weight         1818.96
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-16
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.902(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8511(6)
_cell_length_b                   28.8803(13)
_cell_length_c                   19.1550(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4982.3(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1803
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36588
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.160
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1780
_platon_squeeze_details
;
;
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0825
_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)+(0.1178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                5734
_reflns_number_total             8715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02596f2.cif
_cod_data_source_block           1
_cod_database_code               7117301
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15), C18(H18),
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C34(H34), C35(H35), C38(H38),
  C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C53(H53), C54(H54), C57(H57)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.21902(5) 0.230075(18) 0.28563(3) 0.0814(2) Uani 1 1 d . . .
Tb2 Tb -0.5000 -0.29132(3) -0.2500 0.0853(2) Uani 1 2 d S . .
O12 O 0.1055(9) 0.1691(3) 0.1823(6) 0.115(3) Uani 1 1 d . . .
O13 O -0.0799(8) 0.2117(3) 0.1617(4) 0.0866(18) Uani 1 1 d . . .
O21 O -0.5850(8) -0.2134(2) -0.2378(4) 0.0830(17) Uani 1 1 d . . .
O22 O 0.3327(11) 0.1614(3) 0.3592(5) 0.108(3) Uani 1 1 d . . .
H22A H 0.4361 0.1575 0.4023 0.163 Uiso 1 1 d R . .
H22B H 0.2840 0.1323 0.3517 0.163 Uiso 1 1 d R . .
O32 O 0.2908(9) 0.2763(3) 0.1130(5) 0.102(2) Uani 1 1 d . . .
O33 O 0.1622(11) 0.2681(3) 0.1677(5) 0.105(2) Uani 1 1 d . . .
O41 O -0.6241(10) 0.6352(3) -0.2942(5) 0.107(3) Uani 1 1 d . . .
O51 O 0.3987(9) 0.2555(3) 0.4263(4) 0.095(2) Uani 1 1 d . . .
O52 O 0.4178(8) 0.2953(2) 0.3391(4) 0.0848(18) Uani 1 1 d . . .
O60 O 0.1226(8) 0.2989(3) 0.2949(4) 0.0915(19) Uani 1 1 d . . .
C3 C -0.3152(15) 0.1068(4) -0.0948(6) 0.097(3) Uani 1 1 d . . .
C4 C -0.1697(14) 0.0893(4) -0.0335(7) 0.103(4) Uani 1 1 d . . .
H4 H -0.1368 0.0617 -0.0428 0.124 Uiso 1 1 calc R . .
C5 C -0.0789(13) 0.1143(5) 0.0399(7) 0.101(3) Uani 1 1 d . . .
H5 H 0.0179 0.1044 0.0786 0.121 Uiso 1 1 calc R . .
C6 C -0.1309(14) 0.1541(4) 0.0565(6) 0.090(3) Uani 1 1 d . . .
C7 C -0.2730(12) 0.1707(4) -0.0023(6) 0.085(2) Uani 1 1 d . . .
H7 H -0.3067 0.1974 0.0091 0.103 Uiso 1 1 calc R . .
C8 C -0.3631(13) 0.1477(4) -0.0767(7) 0.095(3) Uani 1 1 d . . .
H8 H -0.4573 0.1593 -0.1160 0.114 Uiso 1 1 calc R . .
C9 C -0.4087(13) 0.0816(4) -0.1756(5) 0.092(3) Uani 1 1 d . . .
C10 C -0.5000 0.1051(5) -0.2500 0.096(5) Uani 1 2 d S . .
H10 H -0.5000 0.1373 -0.2500 0.115 Uiso 1 2 calc SR . .
C11 C -0.0321(12) 0.1804(4) 0.1387(6) 0.091(3) Uani 1 1 d . . .
C14 C -0.3689(13) -0.0682(4) -0.2010(6) 0.096(3) Uani 1 1 d . . .
H14 H -0.2800 -0.0524 -0.1664 0.115 Uiso 1 1 calc R . .
C15 C -0.4083(11) 0.0329(4) -0.1758(6) 0.088(3) Uani 1 1 d . . .
H15 H -0.3461 0.0169 -0.1258 0.106 Uiso 1 1 calc R . .
C16 C -0.5000 0.0086(5) -0.2500 0.083(3) Uani 1 2 d S . .
C17 C -0.5000 -0.0431(5) -0.2500 0.078(3) Uani 1 2 d S . .
C18 C -0.3676(13) -0.1153(4) -0.2026(7) 0.101(3) Uani 1 1 d . . .
H18 H -0.2786 -0.1316 -0.1722 0.121 Uiso 1 1 calc R . .
C19 C -0.5000 -0.1382(5) -0.2500 0.081(3) Uani 1 2 d S . .
C20 C -0.5000 -0.1898(6) -0.2500 0.083(4) Uani 1 2 d S . .
C23 C -0.2357(13) 0.3189(4) -0.1206(6) 0.091(3) Uani 1 1 d . . .
C24 C -0.0992(15) 0.3240(5) -0.1090(7) 0.108(4) Uani 1 1 d . . .
H24 H -0.0967 0.3380 -0.1519 0.129 Uiso 1 1 calc R . .
C25 C 0.0313(15) 0.3102(5) -0.0397(7) 0.100(3) Uani 1 1 d . . .
H25 H 0.1202 0.3160 -0.0347 0.119 Uiso 1 1 calc R . .
C26 C 0.0305(13) 0.2875(4) 0.0233(6) 0.091(3) Uani 1 1 d . . .
C27 C -0.1044(13) 0.2803(5) 0.0147(7) 0.100(3) Uani 1 1 d . . .
H27 H -0.1082 0.2669 0.0577 0.120 Uiso 1 1 calc R . .
C28 C -0.2336(15) 0.2940(4) -0.0606(8) 0.110(4) Uani 1 1 d . . .
H28 H -0.3242 0.2854 -0.0699 0.131 Uiso 1 1 calc R . .
C29 C -0.3739(13) 0.3418(4) -0.1902(6) 0.099(3) Uani 1 1 d . . .
C30 C -0.5000 0.3162(6) -0.2500 0.094(4) Uani 1 2 d S . .
H30 H -0.5000 0.2840 -0.2500 0.113 Uiso 1 2 calc SR . .
C31 C 0.1691(14) 0.2772(4) 0.1049(7) 0.089(3) Uani 1 1 d . . .
C34 C -0.6348(14) 0.4909(5) -0.2860(9) 0.110(4) Uani 1 1 d . . .
H34 H -0.7243 0.4750 -0.3106 0.133 Uiso 1 1 calc R . .
C35 C -0.3734(12) 0.3887(4) -0.1937(7) 0.100(3) Uani 1 1 d . . .
H35 H -0.2853 0.4045 -0.1573 0.120 Uiso 1 1 calc R . .
C36 C -0.5000 0.4139(6) -0.2500 0.094(4) Uani 1 2 d S . .
C37 C -0.5000 0.4660(6) -0.2500 0.116(6) Uani 1 2 d S . .
C38 C -0.6333(15) 0.5380(5) -0.2844(8) 0.108(4) Uani 1 1 d . . .
H38 H -0.7220 0.5541 -0.3065 0.130 Uiso 1 1 calc R . .
C39 C -0.5000 0.5630(6) -0.2500 0.104(5) Uani 1 2 d S . .
C40 C -0.5000 0.6134(5) -0.2500 0.099(5) Uani 1 2 d S . .
C42 C 0.7578(13) 0.3800(4) 0.6124(6) 0.094(3) Uani 1 1 d . . .
C43 C 0.6990(13) 0.3912(4) 0.5299(6) 0.096(3) Uani 1 1 d . . .
H43 H 0.7283 0.4185 0.5175 0.115 Uiso 1 1 calc R . .
C44 C 0.5950(14) 0.3622(4) 0.4636(7) 0.101(3) Uani 1 1 d . . .
H44 H 0.5549 0.3711 0.4083 0.121 Uiso 1 1 calc R . .
C45 C 0.5535(11) 0.3222(4) 0.4792(6) 0.085(3) Uani 1 1 d . . .
C46 C 0.6110(12) 0.3107(4) 0.5631(6) 0.088(3) Uani 1 1 d . . .
H46 H 0.5792 0.2836 0.5748 0.106 Uiso 1 1 calc R . .
C47 C 0.7116(12) 0.3380(4) 0.6277(6) 0.086(3) Uani 1 1 d . . .
H47 H 0.7505 0.3288 0.6828 0.103 Uiso 1 1 calc R . .
C48 C 0.8820(12) 0.4066(4) 0.6828(5) 0.090(3) Uani 1 1 d . . .
C49 C 1.0000 0.3835(6) 0.7500 0.099(5) Uani 1 2 d S . .
H49 H 1.0000 0.3513 0.7500 0.119 Uiso 1 2 calc SR . .
C50 C 0.4465(12) 0.2882(3) 0.4112(6) 0.079(2) Uani 1 1 d . . .
C53 C 1.1329(13) 0.5564(4) 0.7831(7) 0.097(3) Uani 1 1 d . . .
H53 H 1.2221 0.5406 0.8053 0.117 Uiso 1 1 calc R . .
C54 C 0.8819(12) 0.4552(4) 0.6838(6) 0.090(3) Uani 1 1 d . . .
H54 H 0.8022 0.4715 0.6399 0.108 Uiso 1 1 calc R . .
C55 C 1.0000 0.4790(5) 0.7500 0.087(4) Uani 1 2 d S . .
C56 C 1.0000 0.5309(5) 0.7500 0.091(4) Uani 1 2 d S . .
C57 C 1.1325(12) 0.6023(4) 0.7829(7) 0.091(3) Uani 1 1 d . . .
H57 H 1.2221 0.6178 0.8052 0.110 Uiso 1 1 calc R . .
C58 C 1.0000 0.6291(5) 0.7500 0.091(4) Uani 1 2 d S . .
C59 C 0.0000 0.3200(5) 0.2500 0.076(3) Uani 1 2 d S . .
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'
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
O12 Tb1 Tb2 106.2(3) . 3
O12 Tb1 O13 49.2(2) . .
O12 Tb1 O21 78.7(3) . 4_656
O12 Tb1 O52 141.5(3) . .
O12 Tb1 C11 24.8(3) . .
O12 Tb1 C50 158.6(3) . .
O13 Tb1 Tb2 161.97(17) 2 3
O13 Tb1 Tb2 125.90(15) . 3
O13 Tb1 O12 91.9(3) 2 .
O13 Tb1 O13 66.1(2) 2 .
O13 Tb1 O21 152.1(3) 2 4_656
O13 Tb1 O22 78.2(3) 2 .
O13 Tb1 O51 84.2(3) 2 .
O13 Tb1 O52 126.7(2) 2 .
O13 Tb1 O60 74.2(3) 2 .
O13 Tb1 C11 79.9(3) 2 .
O13 Tb1 C11 24.6(3) . .
O13 Tb1 C50 103.8(3) 2 .
O13 Tb1 C50 151.3(3) . .
O21 Tb1 Tb2 38.32(16) 4_656 3
O21 Tb1 O13 121.3(2) 4_656 .
O21 Tb1 O52 66.5(2) 4_656 .
O21 Tb1 C11 99.3(3) 4_656 .
O21 Tb1 C50 80.7(3) 4_656 .
O22 Tb1 Tb2 106.8(2) . 3
O22 Tb1 O12 74.5(3) . .
O22 Tb1 O13 108.7(3) . .
O22 Tb1 O21 74.0(3) . 4_656
O22 Tb1 O51 76.0(3) . .
O22 Tb1 O52 109.4(3) . .
O22 Tb1 C11 93.3(3) . .
O22 Tb1 C50 94.2(3) . .
O33 Tb1 Tb2 53.9(3) . 3
O33 Tb1 O12 78.8(3) . .
O33 Tb1 O13 132.0(3) . 2
O33 Tb1 O13 72.8(3) . .
O33 Tb1 O21 72.2(3) . 4_656
O33 Tb1 O22 140.2(3) . .
O33 Tb1 O51 124.8(3) . .
O33 Tb1 O52 75.3(3) . .
O33 Tb1 O60 77.0(3) . .
O33 Tb1 C11 72.2(3) . .
O33 Tb1 C50 100.5(3) . .
O51 Tb1 Tb2 80.4(2) . 3
O51 Tb1 O12 150.4(3) . .
O51 Tb1 O13 147.4(3) . .
O51 Tb1 O21 91.2(3) . 4_656
O51 Tb1 O52 50.2(2) . .
O51 Tb1 C11 162.4(3) . .
O51 Tb1 C50 24.4(3) . .
O52 Tb1 Tb2 35.30(16) . 3
O52 Tb1 O13 141.6(2) . .
O52 Tb1 C11 147.3(3) . .
O52 Tb1 C50 26.1(3) . .
O60 Tb1 Tb2 93.2(2) . 3
O60 Tb1 O12 130.4(3) . .
O60 Tb1 O13 82.4(2) . .
O60 Tb1 O21 131.5(3) . 4_656
O60 Tb1 O22 142.6(3) . .
O60 Tb1 O51 76.6(3) . .
O60 Tb1 O52 70.0(3) . .
O60 Tb1 C11 105.9(3) . .
O60 Tb1 C50 69.0(3) . .
C11 Tb1 Tb2 116.5(2) . 3
C50 Tb1 Tb2 59.0(2) . 3
C50 Tb1 C11 172.2(3) . .
Tb1 Tb2 Tb1 126.07(2) 3 4_455
O21 Tb2 Tb1 88.46(17) . 3
O21 Tb2 Tb1 37.61(17) 2_454 3
O21 Tb2 Tb1 88.46(17) 2_454 4_455
O21 Tb2 Tb1 37.61(17) . 4_455
O21 Tb2 O21 50.9(3) 2_454 .
O21 Tb2 C20 25.43(17) . .
O21 Tb2 C20 25.43(17) 2_454 .
O21 Tb2 C40 154.57(17) . 1_545
O21 Tb2 C40 154.57(17) 2_454 1_545
O32 Tb2 Tb1 94.8(2) 3 4_455
O32 Tb2 Tb1 75.5(2) 4_455 4_455
O32 Tb2 Tb1 94.8(2) 4_455 3
O32 Tb2 Tb1 75.5(2) 3 3
O32 Tb2 O21 76.2(2) 3 2_454
O32 Tb2 O21 84.6(3) 4_455 2_454
O32 Tb2 O21 76.2(2) 4_455 .
O32 Tb2 O21 84.6(3) 3 .
O32 Tb2 O32 158.8(4) 4_455 3
O32 Tb2 O41 76.6(3) 3 2_444
O32 Tb2 O41 123.8(3) 4_455 2_444
O32 Tb2 O41 123.8(3) 3 1_545
O32 Tb2 O41 76.6(3) 4_455 1_545
O32 Tb2 C20 79.4(2) 4_455 .
O32 Tb2 C20 79.4(2) 3 .
O32 Tb2 C40 100.6(2) 3 1_545
O32 Tb2 C40 100.6(2) 4_455 1_545
O41 Tb2 Tb1 132.8(2) 2_444 4_455
O41 Tb2 Tb1 132.8(2) 1_545 3
O41 Tb2 Tb1 97.1(2) 2_444 3
O41 Tb2 Tb1 97.1(2) 1_545 4_455
O41 Tb2 O21 158.4(3) 2_444 .
O41 Tb2 O21 131.9(3) 1_545 .
O41 Tb2 O21 131.9(3) 2_444 2_454
O41 Tb2 O21 158.4(3) 1_545 2_454
O41 Tb2 O41 55.7(4) 1_545 2_444
O41 Tb2 C20 152.1(2) 1_545 .
O41 Tb2 C20 152.1(2) 2_444 .
O41 Tb2 C40 27.9(2) 2_444 1_545
O41 Tb2 C40 27.9(2) 1_545 1_545
O52 Tb2 Tb1 40.30(16) 3 3
O52 Tb2 Tb1 40.30(16) 4_455 4_455
O52 Tb2 Tb1 143.81(17) 4_455 3
O52 Tb2 Tb1 143.81(17) 3 4_455
O52 Tb2 O21 115.2(2) 3 .
O52 Tb2 O21 70.3(2) 3 2_454
O52 Tb2 O21 115.2(2) 4_455 2_454
O52 Tb2 O21 70.3(2) 4_455 .
O52 Tb2 O32 73.7(3) 4_455 3
O52 Tb2 O32 73.7(3) 3 4_455
O52 Tb2 O32 107.4(3) 3 3
O52 Tb2 O32 107.4(3) 4_455 4_455
O52 Tb2 O41 93.9(3) 3 1_545
O52 Tb2 O41 93.9(3) 4_455 2_444
O52 Tb2 O41 81.1(3) 3 2_444
O52 Tb2 O41 81.1(3) 4_455 1_545
O52 Tb2 O52 174.4(3) 3 4_455
O52 Tb2 C20 92.81(17) 3 .
O52 Tb2 C20 92.81(17) 4_455 .
O52 Tb2 C40 87.19(17) 3 1_545
O52 Tb2 C40 87.19(17) 4_455 1_545
C20 Tb2 Tb1 63.033(12) . 3
C20 Tb2 Tb1 63.033(12) . 4_455
C40 Tb2 Tb1 116.967(12) 1_545 3
C40 Tb2 Tb1 116.967(12) 1_545 4_455
C40 Tb2 C20 180.000(1) 1_545 .
C11 O12 Tb1 103.1(7) . .
Tb1 O13 Tb1 108.6(3) 2 .
C11 O13 Tb1 85.6(6) . .
C11 O13 Tb1 146.3(8) . 2
Tb1 O21 Tb2 104.1(3) 4_455 .
C20 O21 Tb1 158.8(8) . 4_455
C20 O21 Tb2 97.0(8) . .
Tb1 O22 H22A 125.8 . .
Tb1 O22 H22B 126.1 . .
H22A O22 H22B 108.1 . .
C31 O32 Tb2 115.6(8) . 3
C31 O33 Tb1 156.1(8) . .
C40 O41 Tb2 91.5(7) . 1_565
C50 O51 Tb1 99.3(6) . .
Tb2 O52 Tb1 104.4(2) 3 .
C50 O52 Tb1 87.6(6) . .
C50 O52 Tb2 147.2(7) . 3
C59 O60 Tb1 135.6(7) . .
C4 C3 C9 118.8(10) . .
C8 C3 C4 118.8(10) . .
C8 C3 C9 122.4(11) . .
C3 C4 H4 120.6 . .
C5 C4 C3 118.8(11) . .
C5 C4 H4 120.6 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.7(11) . .
C6 C5 H5 119.6 . .
C5 C6 C11 120.3(10) . .
C7 C6 C5 120.5(9) . .
C7 C6 C11 119.2(10) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.1(10) . .
C8 C7 H7 120.0 . .
C3 C8 H8 119.5 . .
C7 C8 C3 121.0(11) . .
C7 C8 H8 119.5 . .
C10 C9 C3 121.1(10) . .
C10 C9 C15 119.5(9) . .
C15 C9 C3 119.4(8) . .
C9 C10 C9 120.9(14) 2_454 .
C9 C10 H10 119.5 . .
C9 C10 H10 119.5 2_454 .
O12 C11 Tb1 52.1(5) . .
O12 C11 C6 116.1(11) . .
O13 C11 Tb1 69.8(6) . .
O13 C11 O12 121.3(9) . .
O13 C11 C6 122.5(10) . .
C6 C11 Tb1 164.4(9) . .
C17 C14 H14 119.1 . .
C18 C14 H14 119.1 . .
C18 C14 C17 121.7(11) . .
C9 C15 H15 119.8 . .
C16 C15 C9 120.5(9) . .
C16 C15 H15 119.8 . .
C15 C16 C15 119.2(14) 2_454 .
C15 C16 C17 120.4(7) 2_454 .
C15 C16 C17 120.4(7) . .
C14 C17 C14 117.2(14) 2_454 .
C14 C17 C16 121.4(7) . .
C14 C17 C16 121.4(7) 2_454 .
C14 C18 H18 120.7 . .
C14 C18 C19 118.5(11) . .
C19 C18 H18 120.7 . .
C18 C19 C18 122.2(15) 2_454 .
C18 C19 C20 118.9(7) . .
C18 C19 C20 118.9(7) 2_454 .
O21 C20 Tb2 57.5(8) 2_454 .
O21 C20 Tb2 57.5(8) . .
O21 C20 O21 115.1(15) . 2_454
O21 C20 C19 122.5(8) . .
O21 C20 C19 122.5(8) 2_454 .
C19 C20 Tb2 180.000(1) . .
C24 C23 C29 123.3(11) . .
C28 C23 C24 114.6(11) . .
C28 C23 C29 122.0(12) . .
C23 C24 H24 117.6 . .
C25 C24 C23 124.7(13) . .
C25 C24 H24 117.6 . .
C24 C25 H25 120.5 . .
C24 C25 C26 119.0(13) . .
C26 C25 H25 120.5 . .
C25 C26 C27 119.1(11) . .
C25 C26 C31 121.6(11) . .
C27 C26 C31 118.6(10) . .
C26 C27 H27 121.2 . .
C26 C27 C28 117.6(12) . .
C28 C27 H27 121.2 . .
C23 C28 C27 124.3(14) . .
C23 C28 H28 117.9 . .
C27 C28 H28 117.9 . .
C30 C29 C23 122.0(11) . .
C35 C29 C23 117.2(10) . .
C35 C29 C30 120.9(10) . .
C29 C30 C29 116.7(15) 2_454 .
C29 C30 H30 121.7 2_454 .
C29 C30 H30 121.7 . .
O32 C31 O33 119.7(11) . .
O32 C31 C26 121.6(11) . .
O33 C31 C26 118.7(11) . .
C37 C34 H34 120.0 . .
C38 C34 H34 120.0 . .
C38 C34 C37 120.0(13) . .
C29 C35 H35 118.9 . .
C29 C35 C36 122.2(11) . .
C36 C35 H35 118.9 . .
C35 C36 C35 116.7(15) 2_454 .
C35 C36 C37 121.6(7) . .
C35 C36 C37 121.6(7) 2_454 .
C34 C37 C34 119.0(17) 2_454 .
C34 C37 C36 120.5(8) . .
C34 C37 C36 120.5(8) 2_454 .
C34 C38 H38 119.4 . .
C34 C38 C39 121.2(13) . .
C39 C38 H38 119.4 . .
C38 C39 C38 118.4(16) . 2_454
C38 C39 C40 120.8(8) 2_454 .
C38 C39 C40 120.8(8) . .
O41 C40 Tb2 60.6(6) 2_454 1_565
O41 C40 Tb2 60.6(6) . 1_565
O41 C40 O41 121.3(13) 2_454 .
O41 C40 C39 119.4(6) 2_454 .
O41 C40 C39 119.4(6) . .
C39 C40 Tb2 180.000(1) . 1_565
C43 C42 C47 117.0(9) . .
C43 C42 C48 121.8(11) . .
C47 C42 C48 120.5(10) . .
C42 C43 H43 119.3 . .
C42 C43 C44 121.4(11) . .
C44 C43 H43 119.3 . .
C43 C44 H44 119.5 . .
C45 C44 C43 120.9(10) . .
C45 C44 H44 119.5 . .
C44 C45 C46 118.2(10) . .
C44 C45 C50 123.9(9) . .
C46 C45 C50 117.9(10) . .
C45 C46 H46 119.1 . .
C47 C46 C45 121.8(10) . .
C47 C46 H46 119.1 . .
C42 C47 H47 119.7 . .
C46 C47 C42 120.7(9) . .
C46 C47 H47 119.7 . .
C49 C48 C42 119.8(11) . .
C49 C48 C54 118.6(10) . .
C54 C48 C42 121.7(9) . .
C48 C49 C48 122.1(15) 2_756 .
C48 C49 H49 119.0 . .
C48 C49 H49 119.0 2_756 .
O51 C50 Tb1 56.3(5) . .
O51 C50 O52 121.6(9) . .
O51 C50 C45 122.1(9) . .
O52 C50 Tb1 66.3(5) . .
O52 C50 C45 116.2(9) . .
C45 C50 Tb1 172.9(8) . .
C56 C53 H53 119.4 . .
C57 C53 H53 119.4 . .
C57 C53 C56 121.1(12) . .
C48 C54 H54 119.9 . .
C55 C54 C48 120.2(10) . .
C55 C54 H54 119.9 . .
C54 C55 C54 120.4(14) . 2_756
C54 C55 C56 119.8(7) 2_756 .
C54 C55 C56 119.8(7) . .
C53 C56 C53 117.4(14) 2_756 .
C53 C56 C55 121.3(7) . .
C53 C56 C55 121.3(7) 2_756 .
C53 C57 H57 118.6 . .
C53 C57 C58 122.9(11) . .
C58 C57 H57 118.6 . .
C57 C58 C57 114.6(14) 2_756 .
C57 C58 C59 122.7(7) 2_756 3_666
C57 C58 C59 122.7(7) . 3_666
O60 C59 O60 122.5(13) 2 .
O60 C59 C58 118.7(7) 2 3_666
O60 C59 C58 118.7(7) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb2 3.9002(7) 3
Tb1 O12 2.411(8) .
Tb1 O13 2.801(7) .
Tb1 O13 2.296(8) 2
Tb1 O21 2.454(8) 4_656
Tb1 O22 2.346(8) .
Tb1 O33 2.266(8) .
Tb1 O51 2.396(7) .
Tb1 O52 2.604(7) .
Tb1 O60 2.300(8) .
Tb1 C11 2.975(10) .
Tb1 C50 2.842(10) .
Tb2 Tb1 3.9002(7) 3
Tb2 Tb1 3.9002(7) 4_455
Tb2 O21 2.493(7) 2_454
Tb2 O21 2.493(7) .
Tb2 O32 2.362(8) 4_455
Tb2 O32 2.362(8) 3
Tb2 O41 2.399(8) 1_545
Tb2 O41 2.399(8) 2_444
Tb2 O52 2.327(8) 4_455
Tb2 O52 2.327(8) 3
Tb2 C20 2.933(18) .
Tb2 C40 2.752(13) 1_545
O12 C11 1.281(14) .
O13 Tb1 2.296(8) 2
O13 C11 1.241(14) .
O21 Tb1 2.454(8) 4_455
O21 C20 1.269(11) .
O22 H22A 0.9590 .
O22 H22B 0.9587 .
O32 Tb2 2.362(8) 3
O32 C31 1.240(15) .
O33 C31 1.274(14) .
O41 Tb2 2.399(8) 1_565
O41 C40 1.287(11) .
O51 C50 1.189(12) .
O52 Tb2 2.327(8) 3
O52 C50 1.251(12) .
O60 C59 1.266(10) .
C3 C4 1.435(17) .
C3 C8 1.410(16) .
C3 C9 1.484(14) .
C4 H4 0.9300 .
C4 C5 1.387(15) .
C5 H5 0.9300 .
C5 C6 1.392(17) .
C6 C7 1.392(15) .
C6 C11 1.524(14) .
C7 H7 0.9300 .
C7 C8 1.369(14) .
C8 H8 0.9300 .
C9 C10 1.377(12) .
C9 C15 1.406(15) .
C10 C9 1.377(12) 2_454
C10 H10 0.9300 .
C14 H14 0.9300 .
C14 C17 1.394(14) .
C14 C18 1.362(16) .
C15 H15 0.9300 .
C15 C16 1.388(12) .
C16 C15 1.388(12) 2_454
C16 C17 1.49(2) .
C17 C14 1.394(14) 2_454
C18 H18 0.9300 .
C18 C19 1.368(13) .
C19 C18 1.368(13) 2_454
C19 C20 1.49(2) .
C20 O21 1.269(12) 2_454
C23 C24 1.378(19) .
C23 C28 1.344(17) .
C23 C29 1.495(14) .
C24 H24 0.9300 .
C24 C25 1.352(17) .
C25 H25 0.9300 .
C25 C26 1.379(16) .
C26 C27 1.394(17) .
C26 C31 1.473(15) .
C27 H27 0.9300 .
C27 C28 1.395(15) .
C28 H28 0.9300 .
C29 C30 1.408(15) .
C29 C35 1.357(16) .
C30 C29 1.408(15) 2_454
C30 H30 0.9300 .
C34 H34 0.9300 .
C34 C37 1.417(15) .
C34 C38 1.362(18) .
C35 H35 0.9300 .
C35 C36 1.389(14) .
C36 C35 1.389(14) 2_454
C36 C37 1.50(2) .
C37 C34 1.417(15) 2_454
C38 H38 0.9300 .
C38 C39 1.408(16) .
C39 C38 1.408(16) 2_454
C39 C40 1.46(2) .
C40 Tb2 2.752(13) 1_565
C40 O41 1.287(11) 2_454
C42 C43 1.373(15) .
C42 C47 1.405(16) .
C42 C48 1.482(13) .
C43 H43 0.9300 .
C43 C44 1.410(14) .
C44 H44 0.9300 .
C44 C45 1.333(16) .
C45 C46 1.401(14) .
C45 C50 1.523(13) .
C46 H46 0.9300 .
C46 C47 1.355(14) .
C47 H47 0.9300 .
C48 C49 1.380(13) .
C48 C54 1.403(16) .
C49 C48 1.380(13) 2_756
C49 H49 0.9300 .
C53 H53 0.9300 .
C53 C56 1.416(14) .
C53 C57 1.327(15) .
C54 H54 0.9300 .
C54 C55 1.381(13) .
C55 C54 1.381(13) 2_756
C55 C56 1.50(2) .
C56 C53 1.416(14) 2_756
C57 H57 0.9300 .
C57 C58 1.432(14) .
C58 C57 1.432(14) 2_756
C58 C59 1.47(2) 3_666
C59 O60 1.266(10) 2
C59 C58 1.47(2) 3_666
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Tb1 Tb2 O21 Tb1 179.4(2) 3 . . 4_455
Tb1 Tb2 O21 C20 1.0(3) 3 . . .
Tb1 Tb2 O21 C20 -178.4(5) 4_455 . . .
Tb1 Tb2 C20 O21 -178.9(4) 3 . . .
Tb1 Tb2 C20 O21 1.1(4) 4_455 . . .
Tb1 Tb2 C20 O21 -178.9(4) 4_455 . . 2_454
Tb1 Tb2 C20 O21 1.1(4) 3 . . 2_454
Tb1 Tb2 C20 C19 171(100) 3 . . .
Tb1 Tb2 C20 C19 -9(100) 4_455 . . .
Tb1 O12 C11 O13 -10.3(14) . . . .
Tb1 O12 C11 C6 167.9(8) . . . .
Tb1 O13 C11 Tb1 -117.4(10) 2 . . .
Tb1 O13 C11 O12 8.6(11) . . . .
Tb1 O13 C11 O12 -108.7(14) 2 . . .
Tb1 O13 C11 C6 73.1(15) 2 . . .
Tb1 O13 C11 C6 -169.5(10) . . . .
Tb1 O21 C20 Tb2 -175.8(14) 4_455 . . .
Tb1 O21 C20 O21 -175.8(14) 4_455 . . 2_454
Tb1 O21 C20 C19 4.2(14) 4_455 . . .
Tb1 O33 C31 O32 -40(3) . . . .
Tb1 O33 C31 C26 138.3(17) . . . .
Tb1 O51 C50 O52 -12.1(12) . . . .
Tb1 O51 C50 C45 171.8(9) . . . .
Tb1 O52 C50 O51 11.0(11) . . . .
Tb1 O52 C50 C45 -172.7(8) . . . .
Tb1 O60 C59 O60 31.8(6) . . . 2
Tb1 O60 C59 C58 -148.2(6) . . . 3_666
Tb2 Tb1 O12 C11 -118.7(8) 3 . . .
Tb2 Tb1 O13 Tb1 -136.28(19) 3 . . 2
Tb2 Tb1 O13 C11 75.0(6) 3 . . .
Tb2 Tb1 O33 C31 56.0(19) 3 . . .
Tb2 Tb1 O51 C50 27.1(7) 3 . . .
Tb2 Tb1 O52 C50 -149.0(7) 3 . . .
Tb2 Tb1 O60 C59 111.1(8) 3 . . .
Tb2 Tb1 C11 O12 70.3(8) 3 . . .
Tb2 Tb1 C11 O13 -119.0(6) 3 . . .
Tb2 Tb1 C11 C6 26(3) 3 . . .
Tb2 Tb1 C50 O51 -148.4(8) 3 . . .
Tb2 Tb1 C50 O52 20.3(5) 3 . . .
Tb2 Tb1 C50 C45 133(6) 3 . . .
Tb2 O21 C20 O21 0.0 . . . 2_454
Tb2 O21 C20 C19 180.0 . . . .
Tb2 O32 C31 O33 -26.8(13) 3 . . .
Tb2 O32 C31 C26 154.7(8) 3 . . .
Tb2 O41 C40 O41 0.0 1_565 . . 2_454
Tb2 O41 C40 C39 180.000(2) 1_565 . . .
Tb2 O52 C50 Tb1 -113.2(11) 3 . . .
Tb2 O52 C50 O51 -102.2(14) 3 . . .
Tb2 O52 C50 C45 74.1(14) 3 . . .
O12 Tb1 O13 Tb1 143.6(5) . . . 2
O12 Tb1 O13 C11 -5.2(7) . . . .
O12 Tb1 O33 C31 -64(2) . . . .
O12 Tb1 O51 C50 132.9(8) . . . .
O12 Tb1 O52 Tb2 2.5(5) . . . 3
O12 Tb1 O52 C50 -146.5(6) . . . .
O12 Tb1 O60 C59 -3.3(10) . . . .
O12 Tb1 C11 O13 170.6(12) . . . .
O12 Tb1 C11 C6 -44(3) . . . .
O12 Tb1 C50 O51 -98.4(12) . . . .
O12 Tb1 C50 O52 70.4(11) . . . .
O12 Tb1 C50 C45 -177(5) . . . .
O13 Tb1 O12 C11 5.1(7) . . . .
O13 Tb1 O12 C11 60.8(8) 2 . . .
O13 Tb1 O13 Tb1 28.1(4) 2 . . 2
O13 Tb1 O13 C11 -120.6(6) 2 . . .
O13 Tb1 O33 C31 -114(2) . . . .
O13 Tb1 O33 C31 -146.1(19) 2 . . .
O13 Tb1 O51 C50 -119.8(7) . . . .
O13 Tb1 O51 C50 -143.6(8) 2 . . .
O13 Tb1 O52 Tb2 -178.7(3) 2 . . 3
O13 Tb1 O52 Tb2 -81.5(4) . . . 3
O13 Tb1 O52 C50 129.5(6) . . . .
O13 Tb1 O52 C50 32.3(7) 2 . . .
O13 Tb1 O60 C59 -14.7(8) . . . .
O13 Tb1 O60 C59 -81.9(8) 2 . . .
O13 Tb1 C11 O12 -117.6(9) 2 . . .
O13 Tb1 C11 O12 -170.6(12) . . . .
O13 Tb1 C11 O13 53.0(5) 2 . . .
O13 Tb1 C11 C6 145(3) . . . .
O13 Tb1 C11 C6 -162(3) 2 . . .
O13 Tb1 C50 O51 37.5(8) 2 . . .
O13 Tb1 C50 O51 102.5(8) . . . .
O13 Tb1 C50 O52 -153.8(6) 2 . . .
O13 Tb1 C50 O52 -88.8(8) . . . .
O13 Tb1 C50 C45 24(6) . . . .
O13 Tb1 C50 C45 -41(6) 2 . . .
O21 Tb1 O12 C11 -145.7(9) 4_656 . . .
O21 Tb1 O13 Tb1 177.6(2) 4_656 . . 2
O21 Tb1 O13 C11 28.9(7) 4_656 . . .
O21 Tb1 O33 C31 17.8(19) 4_656 . . .
O21 Tb1 O51 C50 64.0(7) 4_656 . . .
O21 Tb1 O52 Tb2 29.9(2) 4_656 . . 3
O21 Tb1 O52 C50 -119.1(6) 4_656 . . .
O21 Tb1 O60 C59 110.9(8) 4_656 . . .
O21 Tb1 C11 O12 34.1(9) 4_656 . . .
O21 Tb1 C11 O13 -155.3(6) 4_656 . . .
O21 Tb1 C11 C6 -10(3) 4_656 . . .
O21 Tb1 C50 O51 -114.4(8) 4_656 . . .
O21 Tb1 C50 O52 54.3(6) 4_656 . . .
O21 Tb1 C50 C45 167(6) 4_656 . . .
O21 Tb2 O21 Tb1 178.4(5) 2_454 . . 4_455
O21 Tb2 O21 C20 0.0 2_454 . . .
O21 Tb2 C20 O21 180.0 . . . 2_454
O21 Tb2 C20 O21 180.0 2_454 . . .
O21 Tb2 C20 C19 -10(100) . . . .
O21 Tb2 C20 C19 170(100) 2_454 . . .
O22 Tb1 O12 C11 138.0(9) . . . .
O22 Tb1 O13 Tb1 95.3(3) . . . 2
O22 Tb1 O13 C11 -53.4(7) . . . .
O22 Tb1 O33 C31 -15(2) . . . .
O22 Tb1 O51 C50 137.2(8) . . . .
O22 Tb1 O52 Tb2 91.8(3) . . . 3
O22 Tb1 O52 C50 -57.2(6) . . . .
O22 Tb1 O60 C59 -125.7(8) . . . .
O22 Tb1 C11 O12 -40.3(9) . . . .
O22 Tb1 C11 O13 130.4(6) . . . .
O22 Tb1 C11 C6 -85(3) . . . .
O22 Tb1 C50 O51 -41.4(8) . . . .
O22 Tb1 C50 O52 127.3(6) . . . .
O22 Tb1 C50 C45 -120(6) . . . .
O32 Tb2 O21 Tb1 84.1(3) 4_455 . . 4_455
O32 Tb2 O21 Tb1 -105.0(3) 3 . . 4_455
O32 Tb2 O21 C20 76.6(4) 3 . . .
O32 Tb2 O21 C20 -94.3(4) 4_455 . . .
O32 Tb2 C20 O21 -99.9(4) 3 . . .
O32 Tb2 C20 O21 -99.9(4) 4_455 . . 2_454
O32 Tb2 C20 O21 80.1(4) 4_455 . . .
O32 Tb2 C20 O21 80.1(4) 3 . . 2_454
O32 Tb2 C20 C19 -110(100) 3 . . .
O32 Tb2 C20 C19 70(100) 4_455 . . .
O33 Tb1 O12 C11 -71.8(8) . . . .
O33 Tb1 O13 Tb1 -126.6(4) . . . 2
O33 Tb1 O13 C11 84.7(7) . . . .
O33 Tb1 O51 C50 -5.1(9) . . . .
O33 Tb1 O52 Tb2 -46.8(3) . . . 3
O33 Tb1 O52 C50 164.2(6) . . . .
O33 Tb1 O60 C59 59.3(8) . . . .
O33 Tb1 C11 O12 101.9(9) . . . .
O33 Tb1 C11 O13 -87.4(6) . . . .
O33 Tb1 C11 C6 57(3) . . . .
O33 Tb1 C50 O51 175.7(7) . . . .
O33 Tb1 C50 O52 -15.5(6) . . . .
O33 Tb1 C50 C45 97(6) . . . .
O41 Tb2 O21 Tb1 26.8(4) 1_545 . . 4_455
O41 Tb2 O21 Tb1 -75.2(8) 2_444 . . 4_455
O41 Tb2 O21 C20 106.4(8) 2_444 . . .
O41 Tb2 O21 C20 -151.6(4) 1_545 . . .
O41 Tb2 C20 O21 -130.8(6) 1_545 . . 2_454
O41 Tb2 C20 O21 49.2(6) 1_545 . . .
O41 Tb2 C20 O21 49.2(6) 2_444 . . 2_454
O41 Tb2 C20 O21 -130.8(6) 2_444 . . .
O41 Tb2 C20 C19 39(100) 1_545 . . .
O41 Tb2 C20 C19 -141(100) 2_444 . . .
O51 Tb1 O12 C11 142.3(8) . . . .
O51 Tb1 O13 Tb1 2.0(6) . . . 2
O51 Tb1 O13 C11 -146.7(7) . . . .
O51 Tb1 O33 C31 97(2) . . . .
O51 Tb1 O52 Tb2 143.0(4) . . . 3
O51 Tb1 O52 C50 -6.0(6) . . . .
O51 Tb1 O60 C59 -169.6(9) . . . .
O51 Tb1 C11 O12 -92.0(14) . . . .
O51 Tb1 C11 O13 78.6(12) . . . .
O51 Tb1 C11 C6 -136(2) . . . .
O51 Tb1 C50 O52 168.7(11) . . . .
O51 Tb1 C50 C45 -79(6) . . . .
O52 Tb1 O12 C11 -120.2(8) . . . .
O52 Tb1 O13 Tb1 -91.4(4) . . . 2
O52 Tb1 O13 C11 119.9(7) . . . .
O52 Tb1 O33 C31 87(2) . . . .
O52 Tb1 O51 C50 6.4(7) . . . .
O52 Tb1 O60 C59 138.2(9) . . . .
O52 Tb1 C11 O12 94.6(9) . . . .
O52 Tb1 C11 O13 -94.7(8) . . . .
O52 Tb1 C11 C6 50(3) . . . .
O52 Tb1 C50 O51 -168.7(11) . . . .
O52 Tb1 C50 C45 112(6) . . . .
O52 Tb2 O21 Tb1 148.3(2) 3 . . 4_455
O52 Tb2 O21 Tb1 -30.5(2) 4_455 . . 4_455
O52 Tb2 O21 C20 151.1(4) 4_455 . . .
O52 Tb2 O21 C20 -30.2(4) 3 . . .
O52 Tb2 C20 O21 152.9(4) 3 . . .
O52 Tb2 C20 O21 -27.1(4) 4_455 . . .
O52 Tb2 C20 O21 -27.1(4) 3 . . 2_454
O52 Tb2 C20 O21 152.9(4) 4_455 . . 2_454
O52 Tb2 C20 C19 142(100) 3 . . .
O52 Tb2 C20 C19 -38(100) 4_455 . . .
O60 Tb1 O12 C11 -9.9(10) . . . .
O60 Tb1 O13 Tb1 -47.9(3) . . . 2
O60 Tb1 O13 C11 163.4(7) . . . .
O60 Tb1 O33 C31 160(2) . . . .
O60 Tb1 O51 C50 -68.5(7) . . . .
O60 Tb1 O52 Tb2 -128.0(3) . . . 3
O60 Tb1 O52 C50 82.9(6) . . . .
O60 Tb1 C11 O12 172.2(8) . . . .
O60 Tb1 C11 O13 -17.2(7) . . . .
O60 Tb1 C11 C6 128(3) . . . .
O60 Tb1 C50 O51 104.2(8) . . . .
O60 Tb1 C50 O52 -87.1(6) . . . .
O60 Tb1 C50 C45 25(6) . . . .
C3 C4 C5 C6 4(2) . . . .
C3 C9 C10 C9 -177.2(14) . . . 2_454
C3 C9 C15 C16 176.9(10) . . . .
C4 C3 C8 C7 0.1(19) . . . .
C4 C3 C9 C10 -143.0(12) . . . .
C4 C3 C9 C15 39.5(18) . . . .
C4 C5 C6 C7 -3(2) . . . .
C4 C5 C6 C11 177.9(12) . . . .
C5 C6 C7 C8 0.5(18) . . . .
C5 C6 C11 Tb1 51(3) . . . .
C5 C6 C11 O12 12.6(17) . . . .
C5 C6 C11 O13 -169.2(12) . . . .
C6 C7 C8 C3 0.9(18) . . . .
C7 C6 C11 Tb1 -128(3) . . . .
C7 C6 C11 O12 -166.5(11) . . . .
C7 C6 C11 O13 11.7(17) . . . .
C8 C3 C4 C5 -3(2) . . . .
C8 C3 C9 C10 35.7(18) . . . .
C8 C3 C9 C15 -141.8(13) . . . .
C9 C3 C4 C5 176.2(12) . . . .
C9 C3 C8 C7 -178.6(12) . . . .
C9 C15 C16 C15 0.3(9) . . . 2_454
C9 C15 C16 C17 -179.7(9) . . . .
C10 C9 C15 C16 -0.7(17) . . . .
C11 Tb1 O13 Tb1 148.7(8) . . . 2
C11 Tb1 O33 C31 -89(2) . . . .
C11 Tb1 O51 C50 -168.9(10) . . . .
C11 Tb1 O52 Tb2 -39.6(7) . . . 3
C11 Tb1 O52 C50 171.3(7) . . . .
C11 Tb1 O60 C59 -7.6(9) . . . .
C11 Tb1 C50 O51 155(2) . . . .
C11 Tb1 C50 O52 -37(3) . . . .
C11 Tb1 C50 C45 76(7) . . . .
C11 C6 C7 C8 179.6(11) . . . .
C14 C18 C19 C18 1.9(9) . . . 2_454
C14 C18 C19 C20 -178.1(9) . . . .
C15 C9 C10 C9 0.3(9) . . . 2_454
C15 C16 C17 C14 -39.4(8) . . . .
C15 C16 C17 C14 -39.4(8) 2_454 . . 2_454
C15 C16 C17 C14 140.6(8) . . . 2_454
C15 C16 C17 C14 140.6(8) 2_454 . . .
C17 C14 C18 C19 -3.9(18) . . . .
C18 C14 C17 C14 2.0(9) . . . 2_454
C18 C14 C17 C16 -178.0(9) . . . .
C18 C19 C20 Tb2 141(100) . . . .
C18 C19 C20 Tb2 -39(100) 2_454 . . .
C18 C19 C20 O21 -49.4(8) . . . 2_454
C18 C19 C20 O21 130.6(8) . . . .
C18 C19 C20 O21 -49.4(8) 2_454 . . .
C18 C19 C20 O21 130.6(8) 2_454 . . 2_454
C20 Tb2 O21 Tb1 178.4(5) . . . 4_455
C23 C24 C25 C26 3(2) . . . .
C23 C29 C30 C29 176.5(14) . . . 2_454
C23 C29 C35 C36 -173.0(10) . . . .
C24 C23 C28 C27 10(2) . . . .
C24 C23 C29 C30 121.2(14) . . . .
C24 C23 C29 C35 -58.9(17) . . . .
C24 C25 C26 C27 -1.5(19) . . . .
C24 C25 C26 C31 -171.7(12) . . . .
C25 C26 C27 C28 4(2) . . . .
C25 C26 C31 O32 -20.6(18) . . . .
C25 C26 C31 O33 160.9(11) . . . .
C26 C27 C28 C23 -9(2) . . . .
C27 C26 C31 O32 169.2(12) . . . .
C27 C26 C31 O33 -9.3(17) . . . .
C28 C23 C24 C25 -7(2) . . . .
C28 C23 C29 C30 -63.5(16) . . . .
C28 C23 C29 C35 116.3(15) . . . .
C29 C23 C24 C25 168.7(12) . . . .
C29 C23 C28 C27 -165.7(13) . . . .
C29 C35 C36 C35 -3.4(10) . . . 2_454
C29 C35 C36 C37 176.6(10) . . . .
C30 C29 C35 C36 6.8(19) . . . .
C31 C26 C27 C28 174.6(12) . . . .
C34 C38 C39 C38 -1.1(10) . . . 2_454
C34 C38 C39 C40 178.9(10) . . . .
C35 C29 C30 C29 -3.3(10) . . . 2_454
C35 C36 C37 C34 21.2(10) 2_454 . . .
C35 C36 C37 C34 -158.8(10) 2_454 . . 2_454
C35 C36 C37 C34 -158.8(10) . . . .
C35 C36 C37 C34 21.2(10) . . . 2_454
C37 C34 C38 C39 2(2) . . . .
C38 C34 C37 C34 -1.1(10) . . . 2_454
C38 C34 C37 C36 178.9(10) . . . .
C38 C39 C40 Tb2 91(84) . . . 1_565
C38 C39 C40 Tb2 -89(81) 2_454 . . 1_565
C38 C39 C40 O41 -11.9(8) 2_454 . . 2_454
C38 C39 C40 O41 168.1(8) . . . 2_454
C38 C39 C40 O41 -11.9(8) . . . .
C38 C39 C40 O41 168.1(8) 2_454 . . .
C40 Tb2 O21 Tb1 -1.6(5) 1_545 . . 4_455
C40 Tb2 O21 C20 180.000(1) 1_545 . . .
C40 Tb2 C20 O21 -52(100) 1_545 . . .
C40 Tb2 C20 O21 128(100) 1_545 . . 2_454
C40 Tb2 C20 C19 0(100) 1_545 . . .
C42 C43 C44 C45 -2(2) . . . .
C42 C48 C49 C48 -179.7(12) . . . 2_756
C42 C48 C54 C55 -179.4(10) . . . .
C43 C42 C47 C46 -1.4(19) . . . .
C43 C42 C48 C49 -134.9(12) . . . .
C43 C42 C48 C54 46.3(18) . . . .
C43 C44 C45 C46 2.7(19) . . . .
C43 C44 C45 C50 -177.6(11) . . . .
C44 C45 C46 C47 -3.1(18) . . . .
C44 C45 C50 Tb1 -97(6) . . . .
C44 C45 C50 O51 -171.2(12) . . . .
C44 C45 C50 O52 12.5(17) . . . .
C45 C46 C47 C42 2.5(19) . . . .
C46 C45 C50 Tb1 83(6) . . . .
C46 C45 C50 O51 8.5(17) . . . .
C46 C45 C50 O52 -167.8(10) . . . .
C47 C42 C43 C44 1.0(19) . . . .
C47 C42 C48 C49 35.1(17) . . . .
C47 C42 C48 C54 -143.7(12) . . . .
C48 C42 C43 C44 171.3(12) . . . .
C48 C42 C47 C46 -171.9(11) . . . .
C48 C54 C55 C54 -0.9(8) . . . 2_756
C48 C54 C55 C56 179.1(8) . . . .
C49 C48 C54 C55 1.7(15) . . . .
C50 Tb1 O12 C11 -161.9(8) . . . .
C50 Tb1 O13 Tb1 -46.3(7) . . . 2
C50 Tb1 O13 C11 165.0(7) . . . .
C50 Tb1 O33 C31 94(2) . . . .
C50 Tb1 O52 Tb2 149.0(7) . . . 3
C50 Tb1 O60 C59 166.1(9) . . . .
C50 Tb1 C11 O12 124(2) . . . .
C50 Tb1 C11 O13 -66(3) . . . .
C50 Tb1 C11 C6 79(4) . . . .
C50 C45 C46 C47 177.1(11) . . . .
C53 C57 C58 C57 0.0(9) . . . 2_756
C53 C57 C58 C59 180.0(9) . . . 3_666
C54 C48 C49 C48 -0.9(8) . . . 2_756
C54 C55 C56 C53 35.6(8) . . . 2_756
C54 C55 C56 C53 35.6(8) 2_756 . . .
C54 C55 C56 C53 -144.4(8) 2_756 . . 2_756
C54 C55 C56 C53 -144.4(8) . . . .
C56 C53 C57 C58 0.1(17) . . . .
C57 C53 C56 C53 0.0(9) . . . 2_756
C57 C53 C56 C55 180.0(9) . . . .
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 -0.013 0.000 -0.007 1605 641 ' '
2 -0.103 0.500 0.000 333 141 ' '
3 0.065 0.500 0.500 333 141 ' '
