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#$Date: 2017-03-04 06:46:09 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/56/4125672.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_4125672
loop_
_publ_author_name
'Chen, Zhijie'
'Weseliński, Łukasz J'
'Adil, Karim'
'Belmabkhout, Youssef'
'Shkurenko, Aleksander'
'Jiang, Hao'
'Bhatt, Prashant M.'
'Guillerm, Vincent'
'Dauzon, Emilie'
'Xue, Dong-Xu'
'O'Keeffe, Michael'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Applying the Power of Reticular Chemistry to Finding the Missing alb-MOF
 Platform Based on the (6,12)-Coordinated Edge-Transitive Net.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3265
_journal_page_last               3274
_journal_paper_doi               10.1021/jacs.7b00219
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '5(C2 H8 N+), (C144 H110 N12 O47 Tb9 5-)'
_chemical_formula_sum            'C154 H150 N17 O47 Tb9'
_chemical_formula_weight         4421.18
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   22.677(2)
_cell_length_b                   22.677(2)
_cell_length_c                   17.973(1)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      65.70
_cell_measurement_theta_min      3.33
_cell_volume                     8004.3(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21557
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        51.865
_diffrn_reflns_theta_max         51.865
_diffrn_reflns_theta_min         2.250
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    9.913
_exptl_absorpt_correction_T_max  0.0694
_exptl_absorpt_correction_T_min  0.0067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1012 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.0965.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.849
_refine_diff_density_min         -3.051
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0061P)²+177.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3435
_refine_ls_wR_factor_ref         0.3443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1668
_reflns_number_total             1777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b00219_si_005.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        8004(1)
_cod_database_code               4125672
_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.
;
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.980
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.05588(10) -0.05588(10) 0.3926(2) 0.1224(15) Uani 0.5 2 d S TU P . .
Tb2 Tb 0.2072(3) 0.10359(13) 0.5000 0.142(3) Uani 0.5 4 d S T P . .
O1 O 0.1618(14) -0.0465(17) 0.3640(14) 0.163(10) Uani 0.5 1 d D U P A -1
O2 O 0.2416(14) 0.0421(16) 0.4120(16) 0.175(11) Uani 0.5 1 d D U P A -1
C1 C 0.2147(17) 0.0076(17) 0.3565(13) 0.169(10) Uani 0.5 1 d D U P A -1
C2 C 0.2714(14) 0.024(2) 0.3055(10) 0.168(9) Uani 0.5 1 d DG U P A -1
C3 C 0.3328(18) 0.0833(17) 0.2923(15) 0.181(7) Uani 0.5 1 d G U P A -1
H3 H 0.3438 0.1238 0.3188 0.218 Uiso 0.5 1 calc R U P A -1
C4 C 0.3782(12) 0.0834(17) 0.2403(17) 0.181(7) Uani 0.5 1 d G U P A -1
H4 H 0.4202 0.1239 0.2312 0.218 Uiso 0.5 1 calc R U P A -1
C5 C 0.3622(15) 0.024(2) 0.2015(10) 0.167(10) Uani 0.5 1 d DG U P A -1
C6 C 0.3008(19) -0.0351(15) 0.2148(15) 0.181(7) Uani 0.5 1 d G U P A -1
H6 H 0.2898 -0.0756 0.1883 0.218 Uiso 0.5 1 calc R U P A -1
C7 C 0.2554(13) -0.0352(15) 0.2668(17) 0.181(7) Uani 0.5 1 d G U P A -1
H7 H 0.2134 -0.0757 0.2758 0.218 Uiso 0.5 1 calc R U P A -1
C8 C 0.3327(15) 0.038(2) 0.0345(12) 0.20(2) Uani 0.5 1 d D U P . .
H8 H 0.3018 0.0446 0.0641 0.243 Uiso 0.5 1 calc R U P A .
C9 C 0.3857(9) 0.0262(11) 0.0649(14) 0.205(19) Uani 0.5 1 d D U P A -1
C10 C 0.4090(13) 0.0294(9) 0.1416(14) 0.210(19) Uani 0.5 1 d D U P A -1
C11 C 0.4753(13) 0.0375(12) 0.1608(10) 0.199(17) Uani 0.5 1 d D U P A -1
C12 C 0.4975(14) 0.050(2) 0.2385(12) 0.203(19) Uani 0.5 1 d D U P . .
H12 H 0.4751 0.0564 0.2797 0.244 Uiso 0.5 1 calc R U P A .
N1 N 0.4145(8) 0.0199(11) 0.0000 0.21(2) Uani 0.5 2 d DS TU P . .
H1 H 0.4490(9) 0.0124(14) 0.0000 0.258 Uiso 0.25 2 d DS U P . .
N2 N 0.5151(9) 0.0302(18) 0.1142(10) 0.20(2) Uani 0.5 2 d DS TU P . .
H2 H 0.5112(14) 0.022(3) 0.0660(10) 0.236 Uiso 0.25 2 d DS U P . .
O3 O 0.1159(10) 0.0000 0.5000 0.116(7) Uani 1 4 d S TU P A .
O4 O 0.0652(5) -0.0652(5) 0.3833(15) 0.1224(15) Uani 0.5 2 d DS T P . .
O5 O 0.0000 0.0000 0.4337(15) 0.073(6) Uani 1 12 d S TU P A .
O6 O 0.0427(12) -0.0427(12) 0.2623(19) 0.21(3) Uani 0.5 2 d S TU P A .
O1W O 0.339(3) 0.1695(15) 0.5000 0.23(4) Uani 0.5 4 d S TU P A .
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'
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
Tb1 Tb1 Tb1 120.000(1) 2 6
Tb1 Tb1 O5 61.71(12) 2 .
Tb1 Tb1 O5 61.71(12) 6 .
Tb1 Tb1 O3 120.3(5) 2 15_556
Tb1 Tb1 O3 61.99(12) 6 15_556
O5 Tb1 O3 76.7(7) . 15_556
Tb1 Tb1 O3 61.99(12) 2 .
Tb1 Tb1 O3 120.3(5) 6 .
O5 Tb1 O3 76.7(7) . .
O3 Tb1 O3 68.4(5) 15_556 .
Tb1 Tb1 O1 85.5(8) 2 .
Tb1 Tb1 O1 151.8(7) 6 .
O5 Tb1 O1 146.2(8) . .
O3 Tb1 O1 117.6(9) 15_556 .
O3 Tb1 O1 80.8(8) . .
Tb1 Tb1 O6 83.8(5) 2 .
Tb1 Tb1 O6 83.8(5) 6 .
O5 Tb1 O6 96.1(13) . .
O3 Tb1 O6 144.5(3) 15_556 .
O3 Tb1 O6 144.5(3) . .
O1 Tb1 O6 87.8(11) . .
Tb1 Tb1 O4 127.5(4) 2 6
Tb1 Tb1 O4 8.6(6) 6 6
O5 Tb1 O4 70.2(5) . 6
O3 Tb1 O4 63.4(6) 15_556 6
O3 Tb1 O4 126.1(8) . 6
O1 Tb1 O4 143.2(9) . 6
O6 Tb1 O4 81.4(7) . 6
Tb1 Tb1 O4 8.6(6) 2 2
Tb1 Tb1 O4 127.5(4) 6 2
O5 Tb1 O4 70.2(5) . 2
O3 Tb1 O4 126.1(8) 15_556 2
O3 Tb1 O4 63.4(6) . 2
O1 Tb1 O4 77.3(10) . 2
O6 Tb1 O4 81.4(7) . 2
O4 Tb1 O4 134.6(8) 6 2
Tb1 Tb1 Tb2 110.38(4) 2 6
Tb1 Tb1 Tb2 110.38(4) 6 6
O5 Tb1 Tb2 115.5(6) . 6
O3 Tb1 Tb2 51.9(3) 15_556 6
O3 Tb1 Tb2 51.9(3) . 6
O1 Tb1 Tb2 66.2(8) . 6
O6 Tb1 Tb2 148.3(11) . 6
O4 Tb1 Tb2 108.3(5) 6 6
O4 Tb1 Tb2 108.3(5) 2 6
Tb1 Tb1 Tb1 30.0 2 3
Tb1 Tb1 Tb1 90.0 6 3
O5 Tb1 Tb1 34.8(3) . 3
O3 Tb1 Tb1 108.1(5) 15_556 3
O3 Tb1 Tb1 75.5(4) . 3
O1 Tb1 Tb1 114.8(9) . 3
O6 Tb1 Tb1 79.2(10) . 3
O4 Tb1 Tb1 97.6(4) 6 3
O4 Tb1 Tb1 37.8(5) 2 3
Tb2 Tb1 Tb1 127.09(8) 6 3
Tb1 Tb1 Tb1 90.0 2 5
Tb1 Tb1 Tb1 30.0 6 5
O5 Tb1 Tb1 34.8(3) . 5
O3 Tb1 Tb1 75.5(4) 15_556 5
O3 Tb1 Tb1 108.1(5) . 5
O1 Tb1 Tb1 166.6(8) . 5
O6 Tb1 Tb1 79.2(10) . 5
O4 Tb1 Tb1 37.8(5) 6 5
O4 Tb1 Tb1 97.6(4) 2 5
Tb2 Tb1 Tb1 127.09(8) 6 5
Tb1 Tb1 Tb1 60.0 3 5
O3 Tb2 O3 72.5(11) . 2
O3 Tb2 O2 78.1(8) . .
O3 Tb2 O2 130.2(7) 2 .
O3 Tb2 O4 61.9(5) . 2
O3 Tb2 O4 61.9(5) 2 2
O2 Tb2 O4 69.0(7) . 2
O3 Tb2 O4 61.9(5) . 17_556
O3 Tb2 O4 61.9(5) 2 17_556
O2 Tb2 O4 132.7(7) . 17_556
O4 Tb2 O4 108.6(12) 2 17_556
O3 Tb2 O1W 143.8(5) . .
O3 Tb2 O1W 143.8(6) 2 .
O2 Tb2 O1W 74.2(7) . .
O4 Tb2 O1W 125.7(6) 2 .
O4 Tb2 O1W 125.7(6) 17_556 .
O3 Tb2 Tb1 55.8(3) . 2
O3 Tb2 Tb1 55.8(3) 2 2
O2 Tb2 Tb1 74.5(6) . 2
O4 Tb2 Tb1 8.5(6) 2 2
O4 Tb2 Tb1 100.2(6) 17_556 2
O1W Tb2 Tb1 134.14(11) . 2
O3 Tb2 Tb1 55.8(3) . 17_556
O3 Tb2 Tb1 55.8(3) 2 17_556
O2 Tb2 Tb1 130.4(7) . 17_556
O4 Tb2 Tb1 100.2(6) 2 17_556
O4 Tb2 Tb1 8.5(6) 17_556 17_556
O1W Tb2 Tb1 134.14(11) . 17_556
Tb1 Tb2 Tb1 91.7(2) 2 17_556
C1 O1 Tb1 124(3) . .
C1 O2 Tb2 133(3) . .
O1 C1 O2 118.5(19) . .
O1 C1 C2 128(3) . .
O2 C1 C2 105(3) . .
C3 C2 C7 120.0 . .
C3 C2 C1 133(3) . .
C7 C2 C1 107(3) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C10 117(2) . .
C6 C5 C10 122(2) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C8 C8 C9 112.0(14) 16 .
C8 C8 H8 124.0 16 .
C9 C8 H8 124.0 . .
N1 C9 C8 100(2) . .
N1 C9 C10 128.6(18) . .
C8 C9 C10 131(2) . .
C11 C10 C9 123(3) . .
C11 C10 C5 119.3(18) . .
C9 C10 C5 117.2(19) . .
N2 C11 C10 124.5(18) . .
N2 C11 C12 116(2) . .
C10 C11 C12 119(2) . .
C12 C12 C11 104.4(14) 19_655 .
C12 C12 H12 127.8 19_655 .
C11 C12 H12 127.8 . .
C9 N1 C9 116(2) 16 .
C9 N1 H1 122.2(12) 16 .
C9 N1 H1 122.2(12) . .
C11 N2 C11 98(2) 19_655 .
C11 N2 H2 130.8(12) 19_655 .
C11 N2 H2 130.8(12) . .
Tb2 O3 Tb2 132.5(11) 6 .
Tb2 O3 Tb1 72.27(10) 6 16_556
Tb2 O3 Tb1 123.72(11) . 16_556
Tb2 O3 Tb1 72.28(10) 6 .
Tb2 O3 Tb1 123.72(11) . .
Tb1 O3 Tb1 111.4(5) 16_556 .
Tb2 O3 Tb1 123.72(11) 6 2
Tb2 O3 Tb1 72.28(10) . 2
Tb1 O3 Tb1 143.7(11) 16_556 2
Tb1 O3 Tb1 56.0(2) . 2
Tb2 O3 Tb1 123.72(11) 6 17_556
Tb2 O3 Tb1 72.28(10) . 17_556
Tb1 O3 Tb1 56.0(2) 16_556 17_556
Tb1 O3 Tb1 143.7(11) . 17_556
Tb1 O3 Tb1 111.4(5) 2 17_556
Tb1 O4 Tb1 104.4(9) 2 6
Tb1 O4 Tb2 107.4(8) 2 6
Tb1 O4 Tb2 107.4(8) 6 6
Tb1 O5 Tb1 110.3(6) 5 3
Tb1 O5 Tb1 56.6(2) 5 6
Tb1 O5 Tb1 142.8(13) 3 6
Tb1 O5 Tb1 142.8(13) 5 2
Tb1 O5 Tb1 56.6(2) 3 2
Tb1 O5 Tb1 110.3(6) 6 2
Tb1 O5 Tb1 110.3(6) 5 .
Tb1 O5 Tb1 110.3(6) 3 .
Tb1 O5 Tb1 56.6(2) 6 .
Tb1 O5 Tb1 56.6(2) 2 .
Tb1 O5 Tb1 56.6(2) 5 4
Tb1 O5 Tb1 56.6(2) 3 4
Tb1 O5 Tb1 110.3(6) 6 4
Tb1 O5 Tb1 110.3(6) 2 4
Tb1 O5 Tb1 142.8(13) . 4
O6 O6 O6 120.003(9) 6 2
O6 O6 Tb1 96.2(5) 6 .
O6 O6 Tb1 96.2(5) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 2.195(4) 2
Tb1 Tb1 2.195(4) 6
Tb1 O5 2.316(9) .
Tb1 O3 2.337(8) 15_556
Tb1 O3 2.337(8) .
Tb1 O1 2.36(3) .
Tb1 O6 2.40(4) .
Tb1 O4 2.405(13) 6
Tb1 O4 2.405(14) 2
Tb1 Tb2 2.691(6) 6
Tb1 Tb1 3.802(7) 3
Tb1 Tb1 3.802(7) 5
Tb2 O3 2.223(10) .
Tb2 O3 2.223(10) 2
Tb2 O2 2.48(3) .
Tb2 O4 2.58(2) 2
Tb2 O4 2.58(2) 17_556
Tb2 O1W 2.59(6) .
Tb2 Tb1 2.691(6) 2
Tb2 Tb1 2.691(6) 17_556
O1 C1 1.222(10) .
O2 C1 1.225(10) .
C1 C2 1.47(3) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 C10 1.47(3) .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C8 1.24(4) 16
C8 C9 1.459(14) .
C8 H8 0.9500 .
C9 N1 1.38(2) .
C9 C10 1.46(2) .
C10 C11 1.46(2) .
C11 N2 1.30(2) .
C11 C12 1.463(14) .
C12 C12 1.24(4) 19_655
C12 H12 0.9500 .
N1 C9 1.38(2) 16
N1 H1 0.8800(10) .
N2 C11 1.30(2) 19_655
N2 H2 0.8800(11) .
O3 Tb2 2.223(10) 6
O3 Tb1 2.337(8) 16_556
O3 Tb1 2.337(8) 2
O3 Tb1 2.337(8) 17_556
O4 Tb1 2.405(13) 2
O4 Tb1 2.405(13) 6
O4 Tb2 2.58(2) 6
O5 Tb1 2.316(9) 5
O5 Tb1 2.316(9) 3
O5 Tb1 2.316(9) 6
O5 Tb1 2.316(9) 2
O5 Tb1 2.316(9) 4
O6 O6 1.68(5) 6
O6 O6 1.68(5) 2
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_4
Tb1 O1 C1 O2 72(5) . .
Tb1 O1 C1 C2 -145.4(15) . .
Tb2 O2 C1 O1 -66(5) . .
Tb2 O2 C1 C2 143(2) . .
O1 C1 C2 C3 179(4) . .
O2 C1 C2 C3 -34(2) . .
O1 C1 C2 C7 -2(3) . .
O2 C1 C2 C7 145(2) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 178.7(5) . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C10 173.5(14) . .
C4 C5 C6 C7 0.0 . .
C10 C5 C6 C7 -173.2(15) . .
C5 C6 C7 C2 0.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 -179.0(4) . .
C8 C8 C9 N1 0.0(3) 16 .
C8 C8 C9 C10 172.5(11) 16 .
N1 C9 C10 C11 10.5(18) . .
C8 C9 C10 C11 -160.1(15) . .
N1 C9 C10 C5 -169.6(18) . .
C8 C9 C10 C5 19.9(16) . .
C4 C5 C10 C11 73.5(16) . .
C6 C5 C10 C11 -113.1(17) . .
C4 C5 C10 C9 -106.4(15) . .
C6 C5 C10 C9 66.9(17) . .
C9 C10 C11 N2 -13.4(18) . .
C5 C10 C11 N2 166.7(18) . .
C9 C10 C11 C12 171(2) . .
C5 C10 C11 C12 -9(2) . .
N2 C11 C12 C12 -0.01(18) . 19_655
C10 C11 C12 C12 175.6(11) . 19_655
C8 C9 N1 C9 0.0(5) . 16
C10 C9 N1 C9 -172.7(10) . 16
C10 C11 N2 C11 -175.3(12) . 19_655
C12 C11 N2 C11 0.0(3) . 19_655
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 -0.009 -0.008 -0.017 4540 549 ' '
