#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:59:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119781.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_4119781
loop_
_publ_author_name
'Dong-Xu Xue'
'Amy J. Cairns'
'Youssef Belmabkhout'
'Lukasz Wojtas'
'Yunling Liu'
'Mohamed H. Alkordi'
'Mohamed Eddaoudi'
_publ_section_title
;
 Tunable Rare-Earth fcu-MOFs: A Platform for Systematic Enhancement of CO2
 Adsorption Energetics and Uptake
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7660
_journal_page_last               7667
_journal_paper_doi               10.1021/ja401429x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C52 H18 F6 N26 O48 Tb6'
_chemical_formula_weight         2842.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5553(2)
_cell_length_b                   23.5553(2)
_cell_length_c                   23.5553(2)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.06
_cell_measurement_theta_min      3.25
_cell_volume                     13069.71(19)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14179
_diffrn_reflns_theta_full        65.74
_diffrn_reflns_theta_max         65.74
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    16.373
_exptl_absorpt_correction_T_max  0.2913
_exptl_absorpt_correction_T_min  0.2913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         626
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0832P)²+390.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                570
_reflns_number_total             626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401429x_si_002.cif
_cod_data_source_block           TbFTZB
_cod_database_code               4119781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.38220(3) 0.5000 0.5000 0.0078(4) Uani 1 8 d S . .
O2 O 0.44648(17) 0.55352(17) 0.55352(17) 0.002 Uiso 1 6 d S . .
O3 O 0.2787(6) 0.5000 0.5000 0.078(6) Uani 1 8 d S . .
O1 O 0.3422(7) 0.5000 0.5899(7) 0.019(3) Uani 0.50 2 d SPU . .
N2 N 0.3549(8) 0.5000 0.6056(8) 0.017(4) Uani 0.50 2 d SPDU . .
N1 N 0.3044(6) 0.5000 0.6291(6) 0.023(3) Uani 0.50 2 d SPU . .
C1 C 0.3580(8) 0.5000 0.6420(8) 0.022(5) Uani 0.50 4 d SP . .
C2 C 0.3144(3) 0.5000 0.6856(3) 0.028(3) Uani 1 4 d S . .
C3 C 0.2154(6) 0.5124(8) 0.7154(6) 0.031(5) Uani 0.50 2 d SPDU A -1
H3 H 0.1772 0.5211 0.7061 0.038 Uiso 0.25 1 calc PR A -1
C5 C 0.2572(9) 0.5124(10) 0.6728(8) 0.027(6) Uani 0.25 1 d PDU A -1
H5 H 0.2467 0.5209 0.6348 0.033 Uiso 0.13 1 calc PR A -1
C4 C 0.2297(7) 0.5000 0.7703(7) 0.032(6) Uani 0.50 4 d SPD . .
F1 F 0.2368(15) 0.525(2) 0.6200(11) 0.079(12) Uani 0.13 1 d PDU . .
N11 N 0.112(7) 0.612(7) 0.612(7) 0.26(12) Uiso 0.25 6 d SP . .
C11 C 0.138(9) 0.578(6) 0.578(6) 0.19(8) Uiso 0.17 2 d SP . .
O11 O 0.3535(8) 0.6465(8) 0.6465(8) 0.063(8) Uiso 0.50 6 d SP . .
O12 O 0.183(3) 0.5541(19) 0.5541(19) 0.13(2) Uiso 0.25 2 d SP . .
O13 O 0.303(3) 0.664(2) 0.664(2) 0.18(4) Uiso 0.25 2 d SP . .
O14 O 0.242(4) 0.649(3) 0.649(3) 0.21(4) Uiso 0.25 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 Tb1 O1 80.5(3) 114_566 98_556
O1 Tb1 O1 80.5(3) 114_566 .
O1 Tb1 O1 132.1(8) 98_556 .
O1 Tb1 O1 132.1(8) 114_566 17_556
O1 Tb1 O1 80.5(3) 98_556 17_556
O1 Tb1 O1 80.5(3) . 17_556
O1 Tb1 O2 139.1(2) 114_566 .
O1 Tb1 O2 139.1(2) 98_556 .
O1 Tb1 O2 76.7(3) . .
O1 Tb1 O2 76.7(3) 17_556 .
O1 Tb1 O2 76.7(3) 114_566 99_565
O1 Tb1 O2 139.1(2) 98_556 99_565
O1 Tb1 O2 76.7(3) . 99_565
O1 Tb1 O2 139.1(2) 17_556 99_565
O2 Tb1 O2 65.22(18) . 99_565
O1 Tb1 O2 139.1(2) 114_566 98_556
O1 Tb1 O2 76.7(3) 98_556 98_556
O1 Tb1 O2 139.1(2) . 98_556
O1 Tb1 O2 76.7(3) 17_556 98_556
O2 Tb1 O2 65.22(18) . 98_556
O2 Tb1 O2 99.3(3) 99_565 98_556
O1 Tb1 O2 76.7(3) 114_566 4_566
O1 Tb1 O2 76.7(3) 98_556 4_566
O1 Tb1 O2 139.1(2) . 4_566
O1 Tb1 O2 139.1(2) 17_556 4_566
O2 Tb1 O2 99.3(3) . 4_566
O2 Tb1 O2 65.22(18) 99_565 4_566
O2 Tb1 O2 65.22(18) 98_556 4_566
O1 Tb1 O3 66.0(4) 114_566 .
O1 Tb1 O3 66.0(4) 98_556 .
O1 Tb1 O3 66.0(4) . .
O1 Tb1 O3 66.0(4) 17_556 .
O2 Tb1 O3 130.34(17) . .
O2 Tb1 O3 130.34(17) 99_565 .
O2 Tb1 O3 130.34(17) 98_556 .
O2 Tb1 O3 130.34(17) 4_566 .
O1 Tb1 N2 84.17(13) 98_556 114_566
O1 Tb1 N2 84.17(13) . 114_566
O1 Tb1 N2 141.5(4) 17_556 114_566
O2 Tb1 N2 133.1(2) . 114_566
O2 Tb1 N2 68.9(3) 99_565 114_566
O2 Tb1 N2 133.1(2) 98_556 114_566
O2 Tb1 N2 68.9(3) 4_566 114_566
O3 Tb1 N2 75.5(3) . 114_566
O1 Tb1 N2 84.17(13) 114_566 98_556
O1 Tb1 N2 141.5(4) . 98_556
O1 Tb1 N2 84.17(13) 17_556 98_556
O2 Tb1 N2 133.1(2) . 98_556
O2 Tb1 N2 133.1(2) 99_565 98_556
O2 Tb1 N2 68.9(3) 98_556 98_556
O2 Tb1 N2 68.9(3) 4_566 98_556
O3 Tb1 N2 75.5(3) . 98_556
N2 Tb1 N2 86.41(16) 114_566 98_556
O1 Tb1 N2 141.5(4) 114_566 17_556
O1 Tb1 N2 84.17(13) 98_556 17_556
O1 Tb1 N2 84.17(13) . 17_556
O2 Tb1 N2 68.9(3) . 17_556
O2 Tb1 N2 133.1(2) 99_565 17_556
O2 Tb1 N2 68.9(3) 98_556 17_556
O2 Tb1 N2 133.1(2) 4_566 17_556
O3 Tb1 N2 75.5(3) . 17_556
N2 Tb1 N2 151.0(6) 114_566 17_556
N2 Tb1 N2 86.41(16) 98_556 17_556
Tb1 O2 Tb1 114.04(13) 105_666 101_666
Tb1 O2 Tb1 114.04(13) 105_666 .
Tb1 O2 Tb1 114.04(13) 101_666 .
C1 O1 N1 60.8(14) . .
N1 O1 N2 87.4(15) . 118_656
C1 O1 Tb1 139.2(15) . .
N1 O1 Tb1 160.0(13) . .
N2 O1 Tb1 112.6(15) 118_656 .
C1 N2 N1 70(2) . .
N1 N2 N2 110.0(8) . 118_656
N1 N2 O1 111.6(18) . 118_656
C1 N2 Tb1 161(2) . .
N1 N2 Tb1 129.5(8) . .
N2 N2 Tb1 120.5(3) 118_656 .
O1 N2 Tb1 118.9(15) 118_656 .
O1 N1 C2 126.0(14) . .
C1 N1 C2 66.5(13) . .
N2 N1 C2 105.0(12) . .
O1 N1 C5 168.6(9) . 99_565
C1 N1 C5 123.1(16) . 99_565
N2 N1 C5 159.3(14) . 99_565
O1 N1 F1 123.8(15) . 99_565
C1 N1 F1 159.1(17) . 99_565
N2 N1 F1 142.2(14) . 99_565
C2 N1 F1 106.6(13) . 99_565
O1 N1 F1 123.8(15) . .
C1 N1 F1 159.1(17) . .
N2 N1 F1 142.2(14) . .
C2 N1 F1 106.6(13) . .
N2 C1 N2 100(4) . 118_656
N2 C1 O1 112(2) 118_656 .
N2 C1 O1 112(2) . 118_656
O1 C1 O1 124(3) . 118_656
N2 C1 N1 71.6(14) . .
N2 C1 N1 171(3) 118_656 .
O1 C1 N1 177(2) 118_656 .
N2 C1 N1 171(3) . 118_656
N2 C1 N1 71.6(14) 118_656 118_656
O1 C1 N1 177(2) . 118_656
N1 C1 N1 117(2) . 118_656
N2 C1 C2 130.2(18) . .
N2 C1 C2 130.2(18) 118_656 .
O1 C1 C2 118.1(13) . .
O1 C1 C2 118.1(13) 118_656 .
N1 C2 N1 110.0(14) 118_656 .
N1 C2 C5 167.8(10) 118_656 .
N1 C2 C5 67.9(10) . .
N1 C2 C5 67.9(10) 118_656 118_656
N1 C2 C5 167.8(10) . 118_656
C5 C2 C5 111.5(19) . 118_656
N1 C2 C5 167.8(10) 118_656 99_565
N1 C2 C5 67.9(10) . 99_565
C5 C2 C5 116.9(19) 118_656 99_565
N1 C2 C5 67.9(10) 118_656 24_666
N1 C2 C5 167.8(10) . 24_666
C5 C2 C5 116.9(19) . 24_666
C5 C2 C5 111.5(19) 99_565 24_666
C5 C2 C1 121.6(9) . .
C5 C2 C1 121.6(9) 118_656 .
C5 C2 C1 121.6(9) 99_565 .
C5 C2 C1 121.6(9) 24_666 .
N1 C2 C4 125.0(7) 118_656 145_566
N1 C2 C4 125.0(7) . 145_566
C1 C2 C4 180.0(9) . 145_566
C4 C3 C5 120.3(17) . .
C4 C3 H3 119.9 . .
C5 C3 H3 119.9 . .
C3 C5 C2 121.0(17) . .
C3 C5 H5 119.5 . .
C2 C5 H5 119.5 . .
C4 C4 C3 60.3(10) 145_566 99_565
C4 C4 C3 60.3(10) 145_566 .
C4 C4 C3 60.3(10) 145_566 51_556
C3 C4 C3 120.6(18) 99_565 51_556
C3 C4 C3 114.7(18) . 51_556
C4 C4 C3 60.3(10) 145_566 145_566
C3 C4 C3 114.7(18) 99_565 145_566
C3 C4 C3 120.6(18) . 145_566
C4 C4 C5 121.2(13) 145_566 70_465
C3 C4 C5 60.9(10) 99_565 70_465
C3 C4 C5 66.5(11) . 70_465
C3 C4 C5 179(2) 51_556 70_465
C3 C4 C5 155.6(12) 145_566 70_465
C4 C4 C5 121.2(13) 145_566 51_556
C3 C4 C5 178(2) 99_565 51_556
C3 C4 C5 155.6(12) . 51_556
C3 C4 C5 60.9(10) 51_556 51_556
C3 C4 C5 66.6(11) 145_566 51_556
C5 C4 C5 118(3) 70_465 51_556
C4 C4 C5 121.2(13) 145_566 145_566
C3 C4 C5 155.6(12) 99_565 145_566
C3 C4 C5 178(2) . 145_566
C3 C4 C5 66.6(11) 51_556 145_566
C3 C4 C5 60.9(10) 145_566 145_566
C5 C4 C5 112(2) 70_465 145_566
C4 C4 C5 121.2(13) 145_566 168_455
C3 C4 C5 66.5(11) 99_565 168_455
C3 C4 C5 60.9(10) . 168_455
C3 C4 C5 155.6(12) 51_556 168_455
C3 C4 C5 179(2) 145_566 168_455
C5 C4 C5 112(2) 51_556 168_455
C5 C4 C5 118(3) 145_566 168_455
C4 C4 C2 180.000(4) 145_566 145_566
C3 C4 C2 119.7(10) 99_565 145_566
C3 C4 C2 119.7(10) . 145_566
C3 C4 C2 119.7(10) 51_556 145_566
C3 C4 C2 119.7(10) 145_566 145_566
C11 N11 C11 103(10) . 57_455
C11 N11 C11 103(10) . 77_455
C11 N11 C11 103(10) 57_455 77_455
N11 C11 O12 157(10) . .
O12 C11 C11 149.9(7) . 57_455
O12 C11 C11 149.9(7) . 77_455
C11 C11 C11 60.00(2) 57_455 77_455
O13 O11 O13 50(6) 10_656 7_665
O13 O11 O13 50(6) 10_656 .
O13 O11 O13 50(6) 7_665 .
O13 O13 O13 60.00(3) 10_656 7_665
O13 O13 O11 65(3) 10_656 .
O13 O13 O11 65(3) 7_665 .
O13 O13 O14 146(2) 10_656 .
O13 O13 O14 146(2) 7_665 .
O11 O13 O14 136(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.318(17) 114_566
Tb1 O1 2.318(17) 98_556
Tb1 O1 2.318(17) .
Tb1 O1 2.318(17) 17_556
Tb1 O2 2.3390(18) .
Tb1 O2 2.3390(18) 99_565
Tb1 O2 2.3390(18) 98_556
Tb1 O2 2.3390(18) 4_566
Tb1 O3 2.438(15) .
Tb1 N2 2.57(2) 114_566
Tb1 N2 2.57(2) 98_556
Tb1 N2 2.57(2) 17_556
O2 Tb1 2.3390(18) 105_666
O2 Tb1 2.3390(18) 101_666
O1 C1 1.282(18) .
O1 N1 1.28(2) .
O1 N2 1.789(18) 118_656
N2 C1 0.86(2) .
N2 N1 1.31(3) .
N2 N2 1.316(19) 118_656
N2 O1 1.789(18) 118_656
N1 C1 1.298(19) .
N1 C2 1.351(15) .
N1 C5 1.54(3) 99_565
N1 F1 1.71(4) 99_565
N1 F1 1.71(4) .
C1 N2 0.86(2) 118_656
C1 O1 1.282(18) 118_656
C1 N1 1.298(19) 118_656
C1 C2 1.45(3) .
C2 N1 1.351(15) 118_656
C2 C5 1.41(2) .
C2 C5 1.41(2) 118_656
C2 C5 1.41(2) 99_565
C2 C5 1.41(2) 24_666
C2 C4 1.47(2) 145_566
C3 C4 1.367(19) .
C3 C5 1.41(2) .
C3 H3 0.9500 .
C5 H5 0.9500 .
C4 C4 1.35(5) 145_566
C4 C3 1.367(19) 99_565
C4 C3 1.37(2) 51_556
C4 C3 1.37(2) 145_566
C4 C5 1.41(2) 70_465
C4 C5 1.41(2) 51_556
C4 C5 1.41(2) 145_566
C4 C5 1.41(2) 168_455
C4 C2 1.47(2) 145_566
F1 F1 1.18(10) 99_565
F1 C5 1.60(3) 99_565
N11 C11 1.3(2) .
N11 C11 1.3(2) 57_455
N11 C11 1.3(2) 77_455
C11 O12 1.3(2) .
C11 C11 2.0(4) 57_455
C11 C11 2.0(4) 77_455
O11 O13 1.33(7) 10_656
O11 O13 1.33(7) 7_665
O11 O13 1.33(7) .
O13 O13 1.12(13) 10_656
O13 O13 1.12(13) 7_665
O13 O14 1.51(11) .
