#------------------------------------------------------------------------------
#$Date: 2017-05-09 01:29:31 +0300 (Tue, 09 May 2017) $
#$Revision: 196559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345863.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_4345863
loop_
_publ_author_name
'Dong, Jie'
'Xu, Hang'
'Hou, Sheng-Li'
'Wu, Zhi-Lei'
'Zhao, Bin'
_publ_section_title
;
 Metal--Organic Frameworks with Tb4 Clusters as Nodes: Luminescent
 Detection of Chromium(VI) and Chemical Fixation of CO2
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00323
_journal_year                    2017
_chemical_formula_moiety         '0.25(C300 Mn8 N48 O180 Tb32)'
_chemical_formula_sum            'C75 Mn2 N12 O45 Tb8'
_chemical_formula_weight         3170.11
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_audit_creation_date             2016-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.964(3)
_cell_length_b                   23.964(3)
_cell_length_c                   23.964(3)
_cell_measurement_reflns_used    17704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0507
_cell_measurement_theta_min      1.2015
_cell_volume                     13762(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.202
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.655
_exptl_transmission_factor_min   0.373
_refine_diff_density_max         2.921
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details
;
 Flack x determined using 1527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2720
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3833
_reflns_number_total             4039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00323_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        13763(5)
_cod_database_code               4345863
_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_max   0.673
_shelx_estimated_absorpt_t_min   0.359
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9846(11) 0.0154(11)
2. Restrained distances
 O7A-C1AA \\sim C1AA-O7B
 with sigma of 0.02
3. Rigid bond restraints
 C18, O1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
N10 \\sim C13 \\sim C17 \\sim C21 \\sim C23 \\sim C12: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C4 \\sim C3 \\sim C41 \\sim C1 \\sim C5 \\sim N9: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C13 \\sim C17 \\sim C21 \\sim C23 \\sim C12 \\sim N10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1B)
\\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.0005
Uanis(C0AA) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.0005
Uanis(O7B) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.0005 and sigma for terminal atoms of 0.0005
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O3A) = Uanis(O3B)
Uanis(O1B) = Uanis(O1A)
Uanis(O7A) = Uanis(O7B)
5. Others
 Sof(O1B)=Sof(O3B)=1-FVAR(1)
 Sof(O3A)=Sof(O1A)=FVAR(1)
 Sof(O7B)=1-FVAR(2)
 Sof(O7A)=FVAR(2)
 Fixed Sof: O14(0.16667)
6.a Fitted hexagon refined as free rotating group:
 C4(C3,C41,C1,C5,N9)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb2 Tb -0.22309(3) -0.77691(3) -0.27691(3) 0.0723(3) Uani 1 3 d S T P . .
Mn3 Mn 0.02227(11) -0.52227(11) -0.47773(11) 0.0692(9) Uani 1 3 d S T P . .
Tb1 Tb -0.25938(3) -0.62664(2) -0.23516(3) 0.06247(15) Uani 1 1 d . . . . .
N10 N -0.0512(6) -0.4686(5) -0.4466(5) 0.071(3) Uani 1 1 d . U . . .
O5 O -0.3223(3) -0.6777(3) -0.1777(3) 0.050(3) Uani 1 3 d S T P B .
O2AA O -0.3185(6) -0.5537(6) -0.1850(6) 0.102(4) Uani 1 1 d . . . . .
O9 O -0.2127(3) -0.7091(3) -0.2071(3) 0.0470(18) Uani 1 1 d . . . . .
C13 C -0.1333(8) -0.4598(5) -0.4002(6) 0.075(4) Uani 1 1 d . U . . .
C17 C -0.1445(7) -0.4037(5) -0.4094(7) 0.069(4) Uani 1 1 d . U . . .
C18 C -0.1689(8) -0.6675(8) -0.3385(8) 0.0937(3) Uani 1 1 d . U . . .
C21 C -0.0549(6) -0.4146(5) -0.4642(6) 0.065(3) Uani 1 1 d . U . . .
C23 C -0.0964(7) -0.4874(6) -0.4173(5) 0.069(4) Uani 1 1 d . U . . .
C4 C -0.0842(3) -0.5484(2) -0.4034(3) 0.063(3) Uani 1 1 d . U . . .
C3 C -0.1260(4) -0.5793(3) -0.3777(4) 0.090(5) Uani 1 1 d G U . . .
C41 C -0.1213(5) -0.6370(3) -0.3741(5) 0.090(4) Uani 1 1 d G U . . .
C1 C -0.0748(5) -0.6638(2) -0.3962(5) 0.091(5) Uani 1 1 d G U . . .
C5 C -0.0330(4) -0.6328(3) -0.4218(6) 0.087(5) Uani 1 1 d G U . . .
N9 N -0.0377(3) -0.5751(3) -0.4254(4) 0.085(3) Uani 1 1 d G U . . .
C12 C -0.0974(8) -0.3742(8) -0.4477(8) 0.084(5) Uani 1 1 d . U . . .
O11 O -0.1509(7) -0.7154(7) -0.3041(7) 0.117(5) Uani 1 1 d . . . . .
O14 O -0.1653(5) -0.8347(5) -0.3347(5) 0.058(5) Uani 0.5 3 d S T P . .
O1B O -0.2050(8) -0.3197(8) -0.4212(8) 0.0569(2) Uani 0.475(14) 1 d . U . A 2
O3B O -0.2195(8) -0.3999(8) -0.3440(8) 0.0592(2) Uani 0.475(14) 1 d . U . . 2
C0AA C -0.1924(7) -0.3676(7) -0.3918(7) 0.0778(3) Uani 1 1 d . U . . .
O3A O -0.2251(7) -0.3863(7) -0.3618(7) 0.0592(2) Uani 0.525(14) 1 d . U . . 1
O1A O -0.1898(7) -0.3223(7) -0.3997(7) 0.0569(2) Uani 0.525(14) 1 d . U . A 1
C1AA C -0.1895(6) -0.5000 -0.2500 0.0688(3) Uani 1 2 d DS TU P . .
O7B O -0.2209(9) -0.5421(7) -0.2515(17) 0.1010(2) Uani 0.40(3) 1 d D U . B 2
O7A O -0.2028(10) -0.5475(6) -0.2324(9) 0.1010(2) Uani 0.60(3) 1 d D U . B 1
O1 O -0.1969(5) -0.6403(5) -0.3058(5) 0.0773(3) Uani 1 1 d . U . . .
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'
Mn Mn 0.3368 0.7283 '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
Tb1 Tb2 Tb1 58.91(2) 18_344 .
Tb1 Tb2 Tb1 58.91(2) 19_435 .
Tb1 Tb2 Tb1 58.91(2) 19_435 18_344
O9 Tb2 Tb1 35.70(17) 18_344 18_344
O9 Tb2 Tb1 37.03(17) 18_344 .
O9 Tb2 Tb1 76.0(2) 18_344 19_435
O9 Tb2 Tb1 37.03(17) 19_435 18_344
O9 Tb2 Tb1 76.0(2) 19_435 .
O9 Tb2 Tb1 35.70(17) 19_435 19_435
O9 Tb2 Tb1 35.70(17) . .
O9 Tb2 Tb1 76.0(2) . 18_344
O9 Tb2 Tb1 37.03(17) . 19_435
O9 Tb2 O9 69.9(3) 18_344 19_435
O9 Tb2 O9 69.9(3) 18_344 .
O9 Tb2 O9 69.9(3) 19_435 .
O9 Tb2 O11 141.2(4) 18_344 19_435
O9 Tb2 O11 141.2(4) 19_435 .
O9 Tb2 O11 91.9(4) . 19_435
O9 Tb2 O11 71.7(4) 19_435 19_435
O9 Tb2 O11 71.7(4) 18_344 18_344
O9 Tb2 O11 91.9(4) 18_344 .
O9 Tb2 O11 91.9(4) 19_435 18_344
O9 Tb2 O11 71.7(4) . .
O9 Tb2 O11 141.2(4) . 18_344
O9 Tb2 O14 138.6(2) . .
O9 Tb2 O14 138.6(2) 18_344 .
O9 Tb2 O14 138.6(2) 19_435 .
O11 Tb2 Tb1 125.9(4) 18_344 19_435
O11 Tb2 Tb1 125.9(4) 19_435 .
O11 Tb2 Tb1 107.9(4) 19_435 18_344
O11 Tb2 Tb1 69.7(4) . .
O11 Tb2 Tb1 125.9(4) . 18_344
O11 Tb2 Tb1 69.7(4) 18_344 18_344
O11 Tb2 Tb1 69.7(4) 19_435 19_435
O11 Tb2 Tb1 107.9(4) . 19_435
O11 Tb2 Tb1 107.9(4) 18_344 .
O11 Tb2 O11 115.2(3) 18_344 19_435
O11 Tb2 O11 115.2(3) 18_344 .
O11 Tb2 O11 115.2(3) 19_435 .
O11 Tb2 O14 77.2(4) 19_435 .
O11 Tb2 O14 77.2(4) . .
O11 Tb2 O14 77.2(4) 18_344 .
O14 Tb2 Tb1 145.403(14) . 18_344
O14 Tb2 Tb1 145.403(14) . 19_435
O14 Tb2 Tb1 145.404(14) . .
N10 Mn3 N10 90.1(4) 17_543 .
N10 Mn3 N10 90.1(4) 17_543 16_434
N10 Mn3 N10 90.1(4) . 16_434
N9 Mn3 N10 158.6(7) 16_434 .
N9 Mn3 N10 69.6(6) 16_434 16_434
N9 Mn3 N10 83.6(8) 17_543 .
N9 Mn3 N10 69.6(3) . .
N9 Mn3 N10 158.6(4) . 17_543
N9 Mn3 N10 69.6(6) 17_543 17_543
N9 Mn3 N10 158.6(6) 17_543 16_434
N9 Mn3 N10 83.6(10) 16_434 17_543
N9 Mn3 N10 83.6(4) . 16_434
N9 Mn3 N9 112.9(6) 17_543 16_434
N9 Mn3 N9 112.9(4) 17_543 .
N9 Mn3 N9 112.9(8) 16_434 .
O5 Tb1 Tb1 37.57(18) . 18_344
O5 Tb1 O2AA 74.2(5) . .
O5 Tb1 O9 72.0(3) . 18_344
O5 Tb1 O3A 74.5(4) . 11_544
O5 Tb1 O1A 99.7(4) . 9_544
O2AA Tb1 Tb1 95.0(3) . 18_344
O9 Tb1 Tb1 37.50(17) 18_344 18_344
O9 Tb1 Tb1 77.13(19) . 18_344
O9 Tb1 O5 72.9(3) . .
O9 Tb1 O2AA 134.5(4) . .
O9 Tb1 O2AA 128.0(4) 18_344 .
O9 Tb1 O9 68.3(3) . 18_344
O9 Tb1 O3A 133.3(4) 18_344 11_544
O9 Tb1 O3A 71.5(4) . 11_544
O9 Tb1 O1A 136.1(4) . 9_544
O9 Tb1 O1A 68.3(4) 18_344 9_544
O1B Tb1 Tb1 82.5(5) 9_544 18_344
O1B Tb1 O5 102.5(5) 9_544 .
O1B Tb1 O2AA 67.0(6) 9_544 .
O1B Tb1 O9 151.2(5) 9_544 .
O1B Tb1 O9 83.1(5) 9_544 18_344
O3B Tb1 Tb1 122.6(5) 11_544 18_344
O3B Tb1 O5 85.7(5) 11_544 .
O3B Tb1 O2AA 68.9(6) 11_544 .
O3B Tb1 O9 78.0(5) 11_544 .
O3B Tb1 O9 143.7(5) 11_544 18_344
O3B Tb1 O1B 130.6(7) 11_544 9_544
O3B Tb1 O7B 73.5(11) 11_544 .
O3B Tb1 O1 113.1(6) 11_544 .
O3A Tb1 Tb1 111.0(4) 11_544 18_344
O3A Tb1 O2AA 70.0(5) 11_544 .
O1A Tb1 Tb1 72.8(4) 9_544 18_344
O1A Tb1 O2AA 80.0(5) 9_544 .
O1A Tb1 O3A 149.9(6) 9_544 11_544
O7B Tb1 Tb1 155.1(7) . 18_344
O7B Tb1 O5 145.0(9) . .
O7B Tb1 O2AA 72.2(8) . .
O7B Tb1 O9 138.8(10) . 18_344
O7B Tb1 O9 127.2(6) . .
O7B Tb1 O1B 72.9(9) . 9_544
O7B Tb1 O1 74.5(9) . .
O7A Tb1 Tb1 169.1(5) . 18_344
O7A Tb1 O5 140.3(6) . .
O7A Tb1 O2AA 75.6(6) . .
O7A Tb1 O9 147.6(6) . 18_344
O7A Tb1 O9 113.3(6) . .
O7A Tb1 O3A 71.3(7) . 11_544
O7A Tb1 O1A 99.8(7) . 9_544
O1 Tb1 Tb1 110.5(3) . 18_344
O1 Tb1 O5 140.4(4) . .
O1 Tb1 O2AA 144.2(5) . .
O1 Tb1 O9 73.0(3) . 18_344
O1 Tb1 O9 77.4(3) . .
O1 Tb1 O1B 91.2(5) . 9_544
O1 Tb1 O3A 119.6(5) . 11_544
O1 Tb1 O1A 84.0(5) . 9_544
O1 Tb1 O7A 75.9(6) . .
C21 N10 Mn3 118.6(10) . .
C21 N10 C23 114.8(13) . .
C23 N10 Mn3 126.0(9) . .
Tb1 O5 Tb1 104.9(4) . 18_344
Tb1 O5 Tb1 104.9(4) . 19_435
Tb1 O5 Tb1 104.9(4) 18_344 19_435
Tb2 O9 Tb1 107.2(3) . 19_435
Tb2 O9 Tb1 109.0(3) . .
Tb1 O9 Tb1 104.0(3) . 19_435
C23 C13 C17 129.3(16) . .
C13 C17 C12 112.2(14) . .
C13 C17 C0AA 131.5(15) . .
C0AA C17 C12 116.2(12) . .
O11 C18 C41 116.4(15) . .
O1 C18 C41 119.4(16) . .
O1 C18 O11 102.5(16) . .
N10 C21 C12 126.1(14) . .
N10 C23 C4 106.0(11) . .
C13 C23 N10 126.1(14) . .
C13 C23 C4 127.2(13) . .
C3 C4 C23 118.0(7) . .
C3 C4 N9 120.0 . .
N9 C4 C23 120.7(7) . .
C4 C3 C41 120.0 . .
C3 C41 C18 115.4(9) . .
C3 C41 C1 120.0 . .
C1 C41 C18 124.3(9) . .
C41 C1 C5 120.0 . .
N9 C5 C1 120.0 . .
C4 N9 Mn3 117.2(4) . .
C5 N9 Mn3 122.2(4) . .
C5 N9 C4 120.0 . .
C21 C12 C17 110.7(13) . .
C18 O11 Tb2 115.1(12) . .
C0AA O1B Tb1 113.4(13) . 8_454
C0AA O3B Tb1 132.8(13) . 11_544
C17 C0AA O3B 104.1(14) . .
O1B C0AA C17 120.3(15) . .
O1B C0AA O3B 135.4(17) . .
O3A C0AA C17 118.0(16) . .
O1A C0AA C17 118.5(17) . .
O1A C0AA O3A 122(2) . .
C0AA O3A Tb1 139.4(15) . 11_544
C0AA O1A Tb1 121.6(14) . 8_454
O7B C1AA O7B 107(2) . 11_544
O7A C1AA O7A 151(2) 11_544 .
C1AA O7B Tb1 163(2) . .
C1AA O7A Tb1 151.1(17) . .
C18 O1 Tb1 156.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb2 Tb1 3.8373(13) 18_344
Tb2 Tb1 3.8373(13) .
Tb2 Tb1 3.8373(13) 19_435
Tb2 O9 2.346(7) 19_435
Tb2 O9 2.346(7) 18_344
Tb2 O9 2.346(7) .
Tb2 O11 2.365(17) 19_435
Tb2 O11 2.365(17) 18_344
Tb2 O11 2.365(17) .
Tb2 O14 2.40(2) .
Mn3 N10 2.304(14) 16_434
Mn3 N10 2.304(14) 17_543
Mn3 N10 2.304(14) .
Mn3 N9 2.289(16) 17_543
Mn3 N9 2.289(8) .
Mn3 N9 2.289(14) 16_434
Tb1 Tb1 3.7738(11) 18_344
Tb1 O5 2.381(6) .
Tb1 O2AA 2.551(14) .
Tb1 O9 2.420(7) 18_344
Tb1 O9 2.368(7) .
Tb1 O1B 2.337(19) 9_544
Tb1 O3B 2.216(19) 11_544
Tb1 O3A 2.484(17) 11_544
Tb1 O1A 2.430(17) 9_544
Tb1 O7B 2.260(18) .
Tb1 O7A 2.333(17) .
Tb1 O1 2.285(12) .
N10 C21 1.365(17) .
N10 C23 1.37(2) .
O5 Tb1 2.381(6) 18_344
O5 Tb1 2.381(6) 19_435
O9 Tb1 2.419(7) 19_435
C13 C17 1.388(18) .
C13 C23 1.18(2) .
C17 C12 1.62(2) .
C17 C0AA 1.50(2) .
C18 C41 1.60(2) .
C18 O11 1.48(3) .
C18 O1 1.22(2) .
C21 C12 1.46(2) .
C23 C4 1.527(15) .
C4 C3 1.3900 .
C4 N9 1.3900 .
C3 C41 1.3900 .
C41 C1 1.3900 .
C1 C5 1.3900 .
C5 N9 1.3900 .
O1B Tb1 2.337(19) 8_454
O1B C0AA 1.38(3) .
O3B Tb1 2.216(19) 11_544
O3B C0AA 1.53(3) .
C0AA O3A 1.16(2) .
C0AA O1A 1.10(2) .
O3A Tb1 2.484(17) 11_544
O1A Tb1 2.430(17) 8_454
C1AA O7B 1.259(19) .
C1AA O7B 1.259(19) 11_544
C1AA O7A 1.254(16) .
C1AA O7A 1.254(16) 11_544
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9846(11)
2 0.0154(11)
