#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:59:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119784.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_4119784
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            'C84 H42 F6 N24 O26 Tb6'
_chemical_formula_weight         2870.94
_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                   29.5957(3)
_cell_length_b                   29.5957(3)
_cell_length_c                   29.5957(3)
_cell_measurement_temperature    200(2)
_cell_volume                     25923.0(5)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Oxford Supernova Atlas CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova Mo x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6198
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.7336
_exptl_absorpt_correction_T_min  0.7336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0236
_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)+(0.0410P)²+80.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1467
_reflns_number_total             1586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401429x_si_005.cif
_cod_data_source_block           TbFTZBP
_cod_database_code               4119784
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
Tb1 Tb 0.5000 0.5000 0.406315(8) 0.01323(11) Uani 1 8 d S
O11 O 0.45753(5) 0.54247(5) 0.45753(5) 0.0051(5) Uani 1 6 d S
O12 O 0.5000 0.5000 0.32310(19) 0.087(2) Uani 1 8 d S
O1 O 0.5000 0.5719(3) 0.3744(3) 0.0339(16) Uani 0.50 2 d SP
N1 N 0.5000 0.5838(2) 0.3847(2) 0.0228(18) Uani 0.50 2 d SPDU
N2 N 0.5000 0.6025(2) 0.3439(2) 0.0419(15) Uani 0.50 2 d SPD
C1 C 0.5000 0.6123(3) 0.3877(3) 0.033(2) Uani 0.50 4 d SP
C2 C 0.5000 0.64780(11) 0.35220(11) 0.0472(14) Uani 1 4 d SD
C3 C 0.5110(3) 0.6393(3) 0.3075(4) 0.054(4) Uani 0.25 1 d PDU
H3 H 0.5187 0.6099 0.2997 0.064 Uiso 0.13 1 d PR
C4 C 0.5112(3) 0.67182(19) 0.27391(19) 0.078(4) Uani 0.50 1 d PDU
H4A H 0.5189 0.6646 0.2443 0.094 Uiso 0.25 1 d PR
H4B H 0.5192(5) 0.6428(4) 0.2649(10) 0.094 Uiso 0.25 1 d PD
C5 C 0.5000 0.7158(2) 0.2842(2) 0.077(5) Uani 0.50 4 d SPD
C6 C 0.5000 0.7500 0.2500 0.080(4) Uani 1 8 d SD
C7 C 0.5111(3) 0.7056(2) 0.2412(3) 0.082(6) Uani 0.25 1 d PDU
H7 H 0.5189(5) 0.6981(8) 0.2117(4) 0.099 Uiso 0.25 1 d PD
C8 C 0.5000 0.6824(2) 0.3176(2) 0.064(4) Uani 0.50 4 d SPD
F1 F 0.5227(5) 0.5951(5) 0.2935(6) 0.136(9) Uani 0.13 1 d PDU
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'
F F 0.0171 0.0103 '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 80.52(14) 2_665 110
O1 Tb1 O1 132.1(4) 2_665 .
O1 Tb1 O1 80.52(14) 110 .
O1 Tb1 O1 80.52(14) 2_665 109_665
O1 Tb1 O1 132.1(4) 110 109_665
O1 Tb1 O1 80.52(14) . 109_665
O1 Tb1 O11 139.03(10) 2_665 100_655
O1 Tb1 O11 76.79(16) 110 100_655
O1 Tb1 O11 76.79(16) . 100_655
O1 Tb1 O11 139.03(10) 109_665 100_655
O1 Tb1 O11 76.79(16) 2_665 2_665
O1 Tb1 O11 76.79(16) 110 2_665
O1 Tb1 O11 139.03(10) . 2_665
O1 Tb1 O11 139.03(10) 109_665 2_665
O11 Tb1 O11 65.10(7) 100_655 2_665
O1 Tb1 O11 76.79(16) 2_665 99_565
O1 Tb1 O11 139.03(10) 110 99_565
O1 Tb1 O11 139.03(10) . 99_565
O1 Tb1 O11 76.79(16) 109_665 99_565
O11 Tb1 O11 99.09(13) 100_655 99_565
O11 Tb1 O11 65.10(7) 2_665 99_565
O1 Tb1 O11 139.03(10) 2_665 .
O1 Tb1 O11 139.03(10) 110 .
O1 Tb1 O11 76.79(16) . .
O1 Tb1 O11 76.79(16) 109_665 .
O11 Tb1 O11 65.10(7) 100_655 .
O11 Tb1 O11 99.09(13) 2_665 .
O11 Tb1 O11 65.10(7) 99_565 .
O1 Tb1 O12 66.06(18) 2_665 .
O1 Tb1 O12 66.06(18) 110 .
O1 Tb1 O12 66.06(18) . .
O1 Tb1 O12 66.06(18) 109_665 .
O11 Tb1 O12 130.45(6) 100_655 .
O11 Tb1 O12 130.45(6) 2_665 .
O11 Tb1 O12 130.45(6) 99_565 .
O11 Tb1 O12 130.45(6) . .
O1 Tb1 N1 84.18(6) 2_665 110
O1 Tb1 N1 84.18(6) . 110
O1 Tb1 N1 141.59(19) 109_665 110
O11 Tb1 N1 68.97(11) 100_655 110
O11 Tb1 N1 68.97(11) 2_665 110
O11 Tb1 N1 133.09(9) 99_565 110
O11 Tb1 N1 133.09(9) . 110
O12 Tb1 N1 75.52(13) . 110
O1 Tb1 N1 141.59(19) 2_665 .
O1 Tb1 N1 84.18(6) 110 .
O1 Tb1 N1 84.18(6) 109_665 .
O11 Tb1 N1 68.97(11) 100_655 .
O11 Tb1 N1 133.09(9) 2_665 .
O11 Tb1 N1 133.09(9) 99_565 .
O11 Tb1 N1 68.97(11) . .
O12 Tb1 N1 75.52(13) . .
N1 Tb1 N1 86.42(6) 110 .
O1 Tb1 N1 84.18(6) 110 2_665
O1 Tb1 N1 141.59(19) . 2_665
O1 Tb1 N1 84.18(6) 109_665 2_665
O11 Tb1 N1 133.09(9) 100_655 2_665
O11 Tb1 N1 68.97(11) 2_665 2_665
O11 Tb1 N1 68.97(11) 99_565 2_665
O11 Tb1 N1 133.09(9) . 2_665
O12 Tb1 N1 75.52(13) . 2_665
N1 Tb1 N1 86.42(6) 110 2_665
N1 Tb1 N1 151.0(3) . 2_665
Tb1 O11 Tb1 114.12(5) 105_666 5
Tb1 O11 Tb1 114.12(5) 105_666 .
Tb1 O11 Tb1 114.12(5) 5 .
C1 O1 N2 63.1(6) . .
N2 O1 N1 88.8(6) . 19_666
C1 O1 Tb1 137.8(7) . .
N2 O1 Tb1 159.1(6) . .
N1 O1 Tb1 112.2(6) 19_666 .
C1 N1 N2 71.4(8) . .
N1 N1 N2 110.3(4) 19_666 .
N2 N1 O1 111.4(8) . 114_566
C1 N1 Tb1 159.4(8) . .
N1 N1 Tb1 120.52(13) 19_666 .
N2 N1 Tb1 129.2(4) . .
O1 N1 Tb1 119.4(6) 114_566 .
O1 N2 C2 124.8(6) . .
N1 N2 C2 104.4(6) . .
C1 N2 C2 67.1(5) . .
O1 N2 C3 168.1(3) . .
N1 N2 C3 156.3(7) . .
C1 N2 C3 121.4(7) . .
C2 N2 C3 55.9(5) . .
O1 N2 C3 168.1(3) . 100_655
N1 N2 C3 156.3(7) . 100_655
C1 N2 C3 121.4(7) . 100_655
C2 N2 C3 55.9(5) . 100_655
O1 N2 F1 122.9(7) . .
N1 N2 F1 140.0(7) . .
C1 N2 F1 155.7(6) . .
C2 N2 F1 107.0(6) . .
C3 N2 F1 52.2(7) . .
C3 N2 F1 63.5(7) 100_655 .
O1 N2 F1 122.9(7) . 100_655
N1 N2 F1 140.0(7) . 100_655
C1 N2 F1 155.7(6) . 100_655
C2 N2 F1 107.0(6) . 100_655
C3 N2 F1 63.5(7) . 100_655
C3 N2 F1 52.2(7) 100_655 100_655
O1 N2 H3 138.6 . .
N1 N2 H3 153.0 . .
C1 N2 H3 148.8 . .
C2 N2 H3 90.8 . .
N1 C1 N1 102.2(15) 19_666 .
N1 C1 O1 114.4(10) . 114_566
N1 C1 O1 114.4(10) 19_666 .
O1 C1 O1 126.5(11) 114_566 .
N1 C1 N2 71.3(5) 19_666 114_566
N1 C1 N2 173.5(11) . 114_566
O1 C1 N2 174.3(9) . 114_566
N1 C1 N2 173.5(11) 19_666 .
N1 C1 N2 71.3(5) . .
O1 C1 N2 174.3(9) 114_566 .
N2 C1 N2 115.1(9) 114_566 .
N1 C1 C2 128.9(7) 19_666 .
N1 C1 C2 128.9(7) . .
O1 C1 C2 116.7(6) 114_566 .
O1 C1 C2 116.7(6) . .
N2 C1 C2 57.6(5) 114_566 .
N2 C1 C2 57.6(5) . .
N2 C2 N2 110.6(6) 114_566 .
N2 C2 C3 69.6(4) 114_566 114_566
N2 C2 C3 166.5(3) . 114_566
N2 C2 C3 69.6(4) 114_566 19_666
N2 C2 C3 166.5(3) . 19_666
N2 C2 C3 166.5(3) 114_566 .
N2 C2 C3 69.6(4) . .
C3 C2 C3 106.9(8) 114_566 .
C3 C2 C3 113.6(9) 19_666 .
N2 C2 C3 166.5(3) 114_566 100_655
N2 C2 C3 69.6(4) . 100_655
C3 C2 C3 113.6(9) 114_566 100_655
C3 C2 C3 106.9(8) 19_666 100_655
N2 C2 C8 124.7(3) 114_566 .
N2 C2 C8 124.7(3) . .
C3 C2 C8 56.8(4) 114_566 .
C3 C2 C8 56.8(4) 19_666 .
C3 C2 C8 56.8(4) . .
C3 C2 C8 56.8(4) 100_655 .
N2 C2 C1 55.3(3) 114_566 .
N2 C2 C1 55.3(3) . .
C3 C2 C1 123.2(4) 114_566 .
C3 C2 C1 123.2(4) 19_666 .
C3 C2 C1 123.2(4) . .
C3 C2 C1 123.2(4) 100_655 .
C8 C2 C1 180.0(7) . .
C3 C3 C8 76.1(3) 100_655 .
C3 C3 C4 90.34(17) 100_655 .
C8 C3 C4 60.3(6) . .
C3 C3 C2 76.5(3) 100_655 .
C8 C3 C2 63.9(7) . .
C4 C3 C2 124.2(9) . .
C3 C3 F1 104.2(4) 100_655 .
C8 C3 F1 175.8(12) . .
C4 C3 F1 115.5(11) . .
C2 C3 F1 120.3(10) . .
C3 C3 C4 64.6(6) 100_655 100_655
C8 C3 C4 56.5(5) . 100_655
C2 C3 C4 114.0(8) . 100_655
F1 C3 C4 119.7(10) . 100_655
C3 C3 N2 78.1(3) 100_655 .
C8 C3 N2 117.0(9) . .
C4 C3 N2 168.3(3) . .
F1 C3 N2 67.0(9) . .
C4 C3 N2 142.6(8) 100_655 .
C8 C3 F1 130.0(10) . 100_655
C4 C3 F1 111.3(8) . 100_655
C2 C3 F1 103.7(9) . 100_655
C4 C3 F1 94.2(10) 100_655 100_655
N2 C3 F1 60.7(7) . 100_655
C3 C3 H3 104.3 100_655 .
C8 C3 H3 178.4 . .
C4 C3 H3 118.1 . .
C2 C3 H3 117.7 . .
C4 C3 H3 122.2 100_655 .
N2 C3 H3 64.6 . .
F1 C3 H3 50.3 100_655 .
C3 C3 H4B 100.9(4) 100_655 .
C8 C3 H4B 100.9(9) . .
C2 C3 H4B 164.8(10) . .
F1 C3 H4B 74.9(11) . .
C4 C3 H4B 52.9(7) 100_655 .
N2 C3 H4B 140.1(10) . .
F1 C3 H4B 86.1(9) 100_655 .
H3 C3 H4B 77.5 . .
C4 C4 C8 76.0(3) 100_655 .
C4 C4 C5 76.0(3) 100_655 .
C8 C4 C5 61.2(6) . .
C4 C4 C3 89.66(17) 100_655 .
C8 C4 C3 58.6(6) . .
C5 C4 C3 119.8(8) . .
C4 C4 C7 89.81(18) 100_655 .
C8 C4 C7 119.4(7) . .
C5 C4 C7 58.3(6) . .
C3 C4 C7 178.0(9) . .
C4 C4 C3 64.6(6) 100_655 100_655
C8 C4 C3 55.0(6) . 100_655
C5 C4 C3 110.3(7) . 100_655
C7 C4 C3 154.3(6) . 100_655
C4 C4 C7 64.6(5) 100_655 100_655
C8 C4 C7 109.9(7) . 100_655
C5 C4 C7 54.7(5) . 100_655
C3 C4 C7 154.2(6) . 100_655
C3 C4 C7 129.2(11) 100_655 100_655
C4 C4 H4A 104.2 100_655 .
C8 C4 H4A 179.7 . .
C5 C4 H4A 119.0 . .
C3 C4 H4A 121.2 . .
C7 C4 H4A 60.8 . .
C3 C4 H4A 124.9 100_655 .
C7 C4 H4A 70.3 100_655 .
C4 C4 H4B 104.6(6) 100_655 .
C8 C4 H4B 122.8(19) . .
C5 C4 H4B 176.0(19) . .
C3 C4 H4B 64(2) . .
C7 C4 H4B 117.7(18) . .
C3 C4 H4B 73.4(18) 100_655 .
C7 C4 H4B 121.9(16) 100_655 .
H4A C4 H4B 57.0 . .
C7 C5 C7 111.2(9) 114_566 .
C7 C5 C7 118.7(9) 19_666 .
C7 C5 C7 118.7(9) 114_566 100_655
C7 C5 C7 111.2(9) 19_666 100_655
C7 C5 C4 61.4(3) 114_566 114_566
C7 C5 C4 68.8(4) 19_666 114_566
C7 C5 C4 152.0(6) . 114_566
C7 C5 C4 179.8(8) 100_655 114_566
C7 C5 C4 179.8(8) 114_566 100_655
C7 C5 C4 152.0(7) 19_666 100_655
C7 C5 C4 68.8(4) . 100_655
C7 C5 C4 61.4(3) 100_655 100_655
C4 C5 C4 118.4(8) 114_566 100_655
C7 C5 C4 152.0(6) 114_566 .
C7 C5 C4 179.8(8) 19_666 .
C7 C5 C4 61.4(3) . .
C7 C5 C4 68.8(4) 100_655 .
C4 C5 C4 111.1(8) 114_566 .
C7 C5 C4 68.8(4) 114_566 19_666
C7 C5 C4 61.4(3) 19_666 19_666
C7 C5 C4 179.8(8) . 19_666
C7 C5 C4 152.0(6) 100_655 19_666
C4 C5 C4 111.1(8) 100_655 19_666
C4 C5 C4 118.4(8) . 19_666
C7 C5 C8 120.6(5) 114_566 .
C7 C5 C8 120.6(5) 19_666 .
C7 C5 C8 120.6(5) . .
C7 C5 C8 120.6(5) 100_655 .
C4 C5 C8 59.2(4) 114_566 .
C4 C5 C8 59.2(4) 100_655 .
C4 C5 C8 59.2(4) . .
C4 C5 C8 59.2(4) 19_666 .
C7 C5 C6 59.4(5) 114_566 .
C7 C5 C6 59.4(5) 19_666 .
C7 C5 C6 59.4(5) . .
C7 C5 C6 59.4(5) 100_655 .
C4 C5 C6 120.8(4) 114_566 .
C4 C5 C6 120.8(4) 100_655 .
C4 C5 C6 120.8(4) . .
C4 C5 C6 120.8(4) 19_666 .
C8 C5 C6 180.0(9) . .
C7 C6 C7 65.4(7) 114_566 28_565
C7 C6 C7 72.3(7) 19_666 28_565
C7 C6 C7 72.3(7) 114_566 121_665
C7 C6 C7 65.4(7) 19_666 121_665
C7 C6 C7 107.7(7) 114_566 .
C7 C6 C7 114.6(7) 19_666 .
C7 C6 C7 152.5(7) 28_565 .
C7 C6 C7 180.0(7) 121_665 .
C7 C6 C7 114.6(7) 114_566 100_655
C7 C6 C7 107.7(7) 19_666 100_655
C7 C6 C7 180.000(2) 28_565 100_655
C7 C6 C7 152.5(7) 121_665 100_655
C7 C6 C7 152.5(7) 114_566 139_554
C7 C6 C7 180.00(18) 19_666 139_554
C7 C6 C7 107.7(7) 28_565 139_554
C7 C6 C7 114.6(7) 121_665 139_554
C7 C6 C7 65.4(7) . 139_554
C7 C6 C7 72.3(7) 100_655 139_554
C7 C6 C7 180.000(3) 114_566 42_654
C7 C6 C7 152.5(7) 19_666 42_654
C7 C6 C7 114.6(7) 28_565 42_654
C7 C6 C7 107.7(7) 121_665 42_654
C7 C6 C7 72.3(7) . 42_654
C7 C6 C7 65.4(7) 100_655 42_654
C7 C6 C5 57.3(3) 114_566 .
C7 C6 C5 57.3(3) 19_666 .
C7 C6 C5 122.7(3) 28_565 .
C7 C6 C5 122.7(4) 121_665 .
C7 C6 C5 57.3(3) . .
C7 C6 C5 57.3(3) 100_655 .
C7 C6 C5 122.7(3) 139_554 .
C7 C6 C5 122.7(4) 42_654 .
C7 C6 C5 122.7(3) 114_566 121_665
C7 C6 C5 122.7(3) 19_666 121_665
C7 C6 C5 57.3(3) 28_565 121_665
C7 C6 C5 57.3(4) 121_665 121_665
C7 C6 C5 122.7(3) . 121_665
C7 C6 C5 122.7(3) 100_655 121_665
C7 C6 C5 57.3(3) 139_554 121_665
C7 C6 C5 57.3(4) 42_654 121_665
C5 C6 C5 180.0(8) . 121_665
C7 C7 C5 75.9(3) 100_655 .
C7 C7 C6 76.2(3) 100_655 .
C5 C7 C6 63.3(5) . .
C7 C7 C4 90.19(18) 100_655 .
C5 C7 C4 60.3(6) . .
C6 C7 C4 123.7(7) . .
C7 C7 C7 90.000(3) 100_655 139_554
C5 C7 C7 120.6(5) . 139_554
C6 C7 C7 57.3(4) . 139_554
C4 C7 C7 179.0(5) . 139_554
C7 C7 C4 64.6(5) 100_655 100_655
C5 C7 C4 56.5(5) . 100_655
C6 C7 C4 113.5(7) . 100_655
C7 C7 C4 154.6(5) 139_554 100_655
C7 C7 C7 66.2(6) 100_655 42_654
C5 C7 C7 111.6(6) . 42_654
C6 C7 C7 53.8(3) . 42_654
C4 C7 C7 156.4(7) . 42_654
C4 C7 C7 130.9(11) 100_655 42_654
C7 C7 H4A 100.8 100_655 .
C5 C7 H4A 101.2 . .
C6 C7 H4A 164.5 . .
C7 C7 H4A 138.2 139_554 .
C4 C7 H4A 53.0 100_655 .
C7 C7 H4A 139.2 42_654 .
C7 C7 H7 104.4(6) 100_655 .
C5 C7 H7 179.0(18) . .
C6 C7 H7 117.7(16) . .
C4 C7 H7 118.7(17) . .
C7 C7 H7 60.4(16) 139_554 .
C4 C7 H7 122.7(15) 100_655 .
C7 C7 H7 69.3(15) 42_654 .
H4A C7 H7 77.8 . .
C3 C8 C3 111.2(11) 114_566 .
C3 C8 C3 118.6(12) 19_666 .
C3 C8 C3 118.6(12) 114_566 100_655
C3 C8 C3 111.2(11) 19_666 100_655
C3 C8 C4 61.1(5) 114_566 114_566
C3 C8 C4 68.5(5) 19_666 114_566
C3 C8 C4 152.1(6) . 114_566
C3 C8 C4 179.7(10) 100_655 114_566
C3 C8 C4 68.5(5) 114_566 19_666
C3 C8 C4 61.1(5) 19_666 19_666
C3 C8 C4 179.7(10) . 19_666
C3 C8 C4 152.1(6) 100_655 19_666
C3 C8 C4 152.1(6) 114_566 .
C3 C8 C4 179.7(10) 19_666 .
C3 C8 C4 61.1(5) . .
C3 C8 C4 68.5(5) 100_655 .
C4 C8 C4 111.8(8) 114_566 .
C4 C8 C4 119.2(9) 19_666 .
C3 C8 C4 179.7(10) 114_566 100_655
C3 C8 C4 152.1(6) 19_666 100_655
C3 C8 C4 68.5(5) . 100_655
C3 C8 C4 61.1(5) 100_655 100_655
C4 C8 C4 119.2(9) 114_566 100_655
C4 C8 C4 111.8(8) 19_666 100_655
C3 C8 C5 120.7(6) 114_566 .
C3 C8 C5 120.7(6) 19_666 .
C3 C8 C5 120.7(6) . .
C3 C8 C5 120.7(6) 100_655 .
C4 C8 C5 59.6(5) 114_566 .
C4 C8 C5 59.6(5) 19_666 .
C4 C8 C5 59.6(5) . .
C4 C8 C5 59.6(5) 100_655 .
C3 C8 C2 59.3(6) 114_566 .
C3 C8 C2 59.3(6) 19_666 .
C3 C8 C2 59.3(6) . .
C3 C8 C2 59.3(6) 100_655 .
C4 C8 C2 120.4(4) 114_566 .
C4 C8 C2 120.4(4) 19_666 .
C4 C8 C2 120.4(4) . .
C4 C8 C2 120.4(4) 100_655 .
C5 C8 C2 180.0(9) . .
F1 F1 C3 75.8(4) 100_655 .
F1 F1 N2 66.0(6) 100_655 .
C3 F1 N2 60.8(8) . .
F1 F1 C3 54.1(8) 100_655 100_655
N2 F1 C3 55.8(6) . 100_655
F1 F1 H3 76.1 100_655 .
N2 F1 H3 56.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.328(8) 2_665
Tb1 O1 2.328(8) 110
Tb1 O1 2.328(8) .
Tb1 O1 2.328(8) 109_665
Tb1 O11 2.3361(7) 100_655
Tb1 O11 2.3361(7) 2_665
Tb1 O11 2.3361(7) 99_565
Tb1 O11 2.3361(7) .
Tb1 O12 2.463(6) .
Tb1 N1 2.561(8) 110
Tb1 N1 2.561(8) .
Tb1 N1 2.561(8) 2_665
O11 Tb1 2.3361(7) 105_666
O11 Tb1 2.3361(7) 5
O1 C1 1.259(8) .
O1 N2 1.278(11) .
O1 N1 1.784(9) 19_666
N1 C1 0.848(9) .
N1 N1 1.320(9) 19_666
N1 N2 1.327(8) .
N1 O1 1.784(9) 114_566
N2 C1 1.328(8) .
N2 C2 1.363(7) .
N2 C3 1.568(10) .
N2 C3 1.568(10) 100_655
N2 F1 1.653(18) .
N2 F1 1.653(18) 100_655
C1 N1 0.848(9) 19_666
C1 O1 1.259(8) 114_566
C1 N2 1.328(8) 114_566
C1 C2 1.487(11) .
C2 N2 1.363(7) 114_566
C2 C3 1.385(12) 114_566
C2 C3 1.385(11) 19_666
C2 C3 1.385(11) .
C2 C3 1.385(11) 100_655
C2 C8 1.447(11) .
C3 C3 0.648(16) 100_655
C3 C8 1.348(12) .
C3 C4 1.383(10) .
C3 F1 1.418(17) .
C3 C4 1.531(11) 100_655
C3 F1 1.698(18) 100_655
C3 H3 0.9301 .
C3 H4B 1.29(3) .
C4 C4 0.665(16) 100_655
C4 C8 1.372(8) .
C4 C5 1.377(8) .
C4 C7 1.392(7) .
C4 C3 1.531(11) 100_655
C4 C7 1.541(9) 100_655
C4 H4A 0.9300 .
C4 H4B 0.931(11) .
C5 C7 1.348(10) 114_566
C5 C7 1.348(10) 19_666
C5 C7 1.348(10) .
C5 C7 1.348(10) 100_655
C5 C4 1.377(8) 114_566
C5 C4 1.377(8) 100_655
C5 C4 1.377(8) 19_666
C5 C8 1.399(14) .
C5 C6 1.432(10) .
C6 C7 1.378(8) 114_566
C6 C7 1.378(8) 19_666
C6 C7 1.378(8) 28_565
C6 C7 1.378(8) 121_665
C6 C7 1.378(8) .
C6 C7 1.378(8) 100_655
C6 C7 1.378(8) 139_554
C6 C7 1.378(8) 42_654
C6 C5 1.432(10) 121_665
C7 C7 0.656(16) 100_655
C7 C7 1.489(14) 139_554
C7 C4 1.541(9) 100_655
C7 C7 1.627(14) 42_654
C7 H4A 1.2406 .
C7 H7 0.929(9) .
C8 C3 1.348(12) 114_566
C8 C3 1.348(12) 19_666
C8 C3 1.348(12) 100_655
C8 C4 1.372(8) 114_566
C8 C4 1.372(8) 19_666
C8 C4 1.372(8) 100_655
F1 F1 1.34(3) 100_655
F1 C3 1.698(18) 100_655
F1 H3 0.4909 .
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 -0.002 -0.005 -0.003 16749 1284 ' '
