#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:30:48 +0100 (mar 26 de nov de 2019) $
#$Revision: 242512 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/25/4132546.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_4132546
loop_
_publ_author_name
'Jiang, Hao'
'Jia, Jiangtao'
'Shkurenko, Aleksander'
'Chen, Zhijie'
'Adil, Karim'
'Belmabkhout, Youssef'
'Weselinski, Lukasz J.'
'Assen, Ayalew H.'
'Xue, Dong-Xu'
'O'Keeffe, Michael'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Enriching the Reticular Chemistry Repertoire: Merged Nets Approach for
 the Rational Design of Intricate Mixed-Linker Metal-Organic Framework
 Platforms.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8858
_journal_page_last               8867
_journal_paper_doi               10.1021/jacs.8b04745
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'2(C2 H8 N 1+), (C130.73 H93.04 N3.58 O35.58 S6 Tb6 2-)'
_chemical_formula_sum            'C134.73 H109.04 N5.58 O35.58 S6 Tb6'
_chemical_formula_weight         3521.31
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_Hall           '-F 2uv 2vw 3'
_space_group_name_H-M_alt        'F d -3 :2'
_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                90
_cell_formula_units_Z            16
_cell_length_a                   45.6614(5)
_cell_length_b                   45.6614(5)
_cell_length_c                   45.6614(5)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      66.90
_cell_measurement_theta_min      3.21
_cell_volume                     95202.4(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            59173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.047
_diffrn_reflns_theta_max         65.047
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    9.445
_exptl_absorpt_correction_T_max  0.1016
_exptl_absorpt_correction_T_min  0.0178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.1752.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             27634
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.073
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1642P)²+432.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6494
_reflns_number_total             6755
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04745_si_004.cif
_cod_data_source_block           Tb_sph_MOF_2
_cod_original_cell_volume        95202(3)
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4132546
_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   0.254
_shelx_estimated_absorpt_t_max   0.313
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
Tb1 Tb 0.45392(2) 0.22762(2) 0.28352(2) 0.0537(2) Uani 1 1 d . . .
O1H O 0.47574(17) 0.27426(17) 0.27426(17) 0.069(3) Uani 1 3 d S T P
H1H H 0.4647 0.2853 0.2853 0.083 Uiso 1 3 calc R U P
O2H O 0.45483(11) 0.24731(12) 0.23574(12) 0.0514(12) Uani 1 1 d . U .
H2H H 0.4366 0.2463 0.2304 0.062 Uiso 1 1 calc R U .
O1S O 0.4171(2) 0.2593(2) 0.27991(18) 0.100(3) Uani 1 1 d . . .
O2S O 0.41945(14) 0.29733(13) 0.24823(14) 0.0586(14) Uani 1 1 d . . .
C1S C 0.40916(19) 0.2845(2) 0.26966(19) 0.059(2) Uani 1 1 d . . .
C2S C 0.3842(2) 0.2969(2) 0.2850(2) 0.064(2) Uani 1 1 d . . .
C3S C 0.3716(2) 0.2871(2) 0.3100(2) 0.064(2) Uani 1 1 d . . .
H3S H 0.3783 0.2705 0.3205 0.077 Uiso 1 1 calc R U .
C4S C 0.3476(2) 0.3043(2) 0.3188(2) 0.064(2) Uani 1 1 d . . .
C5S C 0.3422(2) 0.3278(2) 0.3003(2) 0.072(3) Uani 1 1 d . . .
S1 S 0.36774(5) 0.32891(5) 0.27180(5) 0.0675(6) Uani 1 1 d . . .
O1L O 0.42284(17) 0.19752(18) 0.25874(18) 0.086(2) Uani 1 1 d . . .
O2L O 0.43565(12) 0.18739(12) 0.21150(14) 0.0566(13) Uani 1 1 d . . .
C1L C 0.41925(19) 0.1847(2) 0.2333(3) 0.066(2) Uani 1 1 d . . .
C2L C 0.39309(13) 0.16491(15) 0.23104(15) 0.069(2) Uani 1 1 d G . .
C3L C 0.37208(16) 0.16522(17) 0.25307(15) 0.0868(18) Uani 1 1 d G . .
H3L H 0.3737 0.1787 0.2688 0.104 Uiso 1 1 calc R U .
C4L C 0.34866(15) 0.14580(18) 0.25204(15) 0.0868(18) Uani 1 1 d G . .
H4L H 0.3343 0.1460 0.2671 0.104 Uiso 1 1 calc R U .
C5L C 0.34625(14) 0.12607(16) 0.22897(16) 0.078(3) Uani 1 1 d DG . .
C6L C 0.36726(16) 0.12577(17) 0.20695(15) 0.0868(18) Uani 1 1 d G . .
H6L H 0.3656 0.1123 0.1912 0.104 Uiso 1 1 calc R U .
C7L C 0.39068(15) 0.14519(17) 0.20798(15) 0.0868(18) Uani 1 1 d G . .
H7L H 0.4050 0.1450 0.1929 0.104 Uiso 1 1 calc R U .
C8L C 0.32033(14) 0.10533(16) 0.22772(14) 0.077(3) Uani 1 1 d DG . .
C9L C 0.30882(15) 0.09457(18) 0.25377(11) 0.085(3) Uani 1 1 d G . .
H9L H 0.3171 0.1004 0.2720 0.102 Uiso 1 1 calc R U .
C10L C 0.28520(17) 0.07537(17) 0.25319(11) 0.089(4) Uani 1 1 d G . .
H10L H 0.2773 0.0680 0.2710 0.107 Uiso 1 1 calc R U .
C11L C 0.27310(14) 0.06692(16) 0.22657(13) 0.073(3) Uani 1 1 d DG . .
C12L C 0.28462(15) 0.07767(18) 0.20052(11) 0.080(3) Uani 1 1 d G . .
H12L H 0.2763 0.0719 0.1823 0.096 Uiso 1 1 calc R U .
C13L C 0.30823(16) 0.09687(17) 0.20109(11) 0.086(4) Uani 1 1 d G . .
H13L H 0.3161 0.1042 0.1833 0.104 Uiso 1 1 calc R U .
C14L C 0.2487(2) 0.0444(2) 0.2261(3) 0.085(4) Uani 1 1 d D . .
C15L C 0.2268(3) 0.0452(2) 0.2474(2) 0.080(4) Uani 1 1 d D . .
H15L H 0.2265 0.0608 0.2613 0.096 Uiso 1 1 calc R U .
O1D O 0.4050(4) 0.2117(4) 0.3115(4) 0.104(5) Uani 0.596(16) 1 d D U P
C1D C 0.3889(5) 0.2007(4) 0.3301(5) 0.107(6) Uani 0.596(16) 1 d D U P
H1D H 0.3941 0.2079 0.3489 0.128 Uiso 0.596(16) 1 calc R U P
N1D N 0.3667(4) 0.1821(3) 0.3327(3) 0.114(6) Uani 0.596(16) 1 d D U P
C2D C 0.3370(4) 0.1921(7) 0.3358(8) 0.180(14) Uani 0.596(16) 1 d D U P
H2DA H 0.3358 0.2061 0.3521 0.270 Uiso 0.596(16) 1 calc R U P
H2DB H 0.3242 0.1753 0.3400 0.270 Uiso 0.596(16) 1 calc R U P
H2DC H 0.3307 0.2016 0.3177 0.270 Uiso 0.596(16) 1 calc R U P
C3D C 0.3682(6) 0.1505(4) 0.3333(7) 0.125(9) Uani 0.596(16) 1 d D U P
H3DA H 0.3788 0.1435 0.3159 0.187 Uiso 0.596(16) 1 calc R U P
H3DB H 0.3484 0.1424 0.3333 0.187 Uiso 0.596(16) 1 calc R U P
H3DC H 0.3786 0.1441 0.3510 0.187 Uiso 0.596(16) 1 calc R U P
C2C C 0.3680(11) 0.2080(14) 0.1859(16) 0.17(3) Uani 0.3333 1 d D U P
H2CA H 0.3719 0.2190 0.1678 0.253 Uiso 0.3333 1 calc R U P
H2CB H 0.3557 0.1911 0.1815 0.253 Uiso 0.3333 1 calc R U P
H2CC H 0.3866 0.2014 0.1943 0.253 Uiso 0.3333 1 calc R U P
N1C N 0.3533(6) 0.2268(7) 0.2065(8) 0.111(10) Uani 0.3333 1 d D U P
H1CA H 0.3479 0.2157 0.2222 0.133 Uiso 0.3333 1 calc R U P
H1CB H 0.3366 0.2335 0.1980 0.133 Uiso 0.3333 1 calc R U P
C1C C 0.3698(9) 0.2516(9) 0.2170(10) 0.114(12) Uani 0.3333 1 d D U P
H1CC H 0.3892 0.2452 0.2234 0.171 Uiso 0.3333 1 calc R U P
H1CD H 0.3594 0.2607 0.2335 0.171 Uiso 0.3333 1 calc R U P
H1CE H 0.3719 0.2660 0.2011 0.171 Uiso 0.3333 1 calc R U P
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'
S S 0.3331 0.5567 '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
O1S Tb1 O2H 137.3(2) . 79
O1S Tb1 O1L 83.4(4) . .
O2H Tb1 O1L 79.3(2) 79 .
O1S Tb1 O2H 129.7(4) . 30
O2H Tb1 O2H 66.55(17) 79 30
O1L Tb1 O2H 144.0(2) . 30
O1S Tb1 O2S 77.8(3) . 30
O2H Tb1 O2S 139.97(19) 79 30
O1L Tb1 O2S 133.0(2) . 30
O2H Tb1 O2S 75.47(19) 30 30
O1S Tb1 O2L 133.0(3) . 79
O2H Tb1 O2L 83.3(2) 79 79
O1L Tb1 O2L 83.2(3) . 79
O2H Tb1 O2L 81.9(2) 30 79
O2S Tb1 O2L 79.3(2) 30 79
O1S Tb1 O2H 72.4(2) . .
O2H Tb1 O2H 65.87(17) 79 .
O1L Tb1 O2H 77.4(3) . .
O2H Tb1 O2H 97.7(3) 30 .
O2S Tb1 O2H 133.9(2) 30 .
O2L Tb1 O2H 145.9(2) 79 .
O1S Tb1 O1H 73.9(4) . .
O2H Tb1 O1H 91.8(4) 79 .
O1L Tb1 O1H 135.3(3) . .
O2H Tb1 O1H 59.8(2) 30 .
O2S Tb1 O1H 79.3(3) 30 .
O2L Tb1 O1H 139.75(16) 79 .
O2H Tb1 O1H 59.3(2) . .
O1S Tb1 O1D 65.2(5) . .
O2H Tb1 O1D 134.8(4) 79 .
O1L Tb1 O1D 63.5(5) . .
O2H Tb1 O1D 137.3(4) 30 .
O2S Tb1 O1D 69.6(5) 30 .
O2L Tb1 O1D 68.4(4) 79 .
O2H Tb1 O1D 124.1(4) . .
O1H Tb1 O1D 132.5(5) . .
O1S Tb1 Tb1 103.3(2) . 90
O2H Tb1 Tb1 33.99(13) 79 90
O1L Tb1 Tb1 67.92(19) . 90
O2H Tb1 Tb1 88.15(12) 30 90
O2S Tb1 Tb1 158.44(15) 30 90
O2L Tb1 Tb1 112.70(14) 79 90
O2H Tb1 Tb1 33.65(12) . 90
O1H Tb1 Tb1 80.4(3) . 90
O1D Tb1 Tb1 130.9(4) . 90
O1S Tb1 Tb1 153.1(3) . 79
O2H Tb1 Tb1 35.09(12) 79 79
O1L Tb1 Tb1 110.82(19) . 79
O2H Tb1 Tb1 33.25(12) 30 79
O2S Tb1 Tb1 104.97(15) 30 79
O2L Tb1 Tb1 72.88(16) 79 79
O2H Tb1 Tb1 88.19(12) . 79
O1H Tb1 Tb1 80.4(3) . 79
O1D Tb1 Tb1 141.3(4) . 79
Tb1 Tb1 Tb1 64.380(16) 90 79
Tb1 O1H Tb1 117.11(18) 30 43
Tb1 O1H Tb1 117.11(18) 30 .
Tb1 O1H Tb1 117.11(18) 43 .
Tb1 O1H H1H 99.9 30 .
Tb1 O1H H1H 99.9 43 .
Tb1 O1H H1H 99.9 . .
Tb1 O2H Tb1 112.76(19) 90 43
Tb1 O2H Tb1 111.26(19) 90 .
Tb1 O2H Tb1 121.2(3) 43 .
Tb1 O2H H2H 103.0 90 .
Tb1 O2H H2H 103.0 43 .
Tb1 O2H H2H 103.0 . .
C1S O1S Tb1 144.8(7) . .
C1S O2S Tb1 131.0(6) . 43
O2S C1S O1S 127.0(8) . .
O2S C1S C2S 119.7(8) . .
O1S C1S C2S 113.2(8) . .
C3S C2S C1S 127.6(8) . .
C3S C2S S1 112.5(7) . .
C1S C2S S1 119.9(7) . .
C2S C3S C4S 112.8(8) . .
C2S C3S H3S 123.6 . .
C4S C3S H3S 123.6 . .
C5S C4S C3S 113.5(8) . .
C5S C4S C5S 116.4(9) . 3
C3S C4S C5S 130.0(8) . 3
C4S C5S C4S 123.6(9) . 2
C4S C5S S1 110.8(6) . .
C4S C5S S1 125.6(7) 2 .
C2S S1 C5S 90.4(4) . .
C1L O1L Tb1 142.0(6) . .
C1L O2L Tb1 131.2(6) . 90
O2L C1L O1L 125.9(8) . .
O2L C1L C2L 118.7(8) . .
O1L C1L C2L 115.5(8) . .
C3L C2L C7L 120.0 . .
C3L C2L C1L 119.5(5) . .
C7L C2L C1L 120.4(5) . .
C4L C3L C2L 120.0 . .
C4L C3L H3L 120.0 . .
C2L C3L H3L 120.0 . .
C5L C4L C3L 120.0 . .
C5L C4L H4L 120.0 . .
C3L C4L H4L 120.0 . .
C4L C5L C6L 120.0 . .
C4L C5L C8L 119.7(4) . .
C6L C5L C8L 120.3(4) . .
C7L C6L C5L 120.0 . .
C7L C6L H6L 120.0 . .
C5L C6L H6L 120.0 . .
C6L C7L C2L 120.0 . .
C6L C7L H7L 120.0 . .
C2L C7L H7L 120.0 . .
C9L C8L C13L 120.0 . .
C9L C8L C5L 118.9(5) . .
C13L C8L C5L 121.1(5) . .
C8L C9L C10L 120.0 . .
C8L C9L H9L 120.0 . .
C10L C9L H9L 120.0 . .
C9L C10L C11L 120.0 . .
C9L C10L H10L 120.0 . .
C11L C10L H10L 120.0 . .
C12L C11L C10L 120.0 . .
C12L C11L C14L 120.4(6) . .
C10L C11L C14L 119.5(6) . .
C11L C12L C13L 120.0 . .
C11L C12L H12L 120.0 . .
C13L C12L H12L 120.0 . .
C8L C13L C12L 120.0 . .
C8L C13L H13L 120.0 . .
C12L C13L H13L 120.0 . .
C15L C14L C15L 119.0(9) 5 .
C15L C14L C11L 121.2(8) 5 .
C15L C14L C11L 119.9(8) . .
C14L C15L C14L 120.9(9) 4 .
C14L C15L H15L 119.6 4 .
C14L C15L H15L 119.6 . .
C1D O1D Tb1 160.1(18) . .
O1D C1D N1D 141(2) . .
O1D C1D H1D 109.4 . .
N1D C1D H1D 109.4 . .
C1D N1D C2D 121.8(13) . .
C1D N1D C3D 127.2(14) . .
C2D N1D C3D 111.0(12) . .
N1D C2D H2DA 109.5 . .
N1D C2D H2DB 109.5 . .
H2DA C2D H2DB 109.5 . .
N1D C2D H2DC 109.5 . .
H2DA C2D H2DC 109.5 . .
H2DB C2D H2DC 109.5 . .
N1D C3D H3DA 109.5 . .
N1D C3D H3DB 109.5 . .
H3DA C3D H3DB 109.5 . .
N1D C3D H3DC 109.5 . .
H3DA C3D H3DC 109.5 . .
H3DB C3D H3DC 109.5 . .
N1C C2C H2CA 109.5 . .
N1C C2C H2CB 109.5 . .
H2CA C2C H2CB 109.5 . .
N1C C2C H2CC 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
C2C N1C C1C 116.0(16) . .
C2C N1C H1CA 108.3 . .
C1C N1C H1CA 108.3 . .
C2C N1C H1CB 108.3 . .
C1C N1C H1CB 108.3 . .
H1CA N1C H1CB 107.4 . .
N1C C1C H1CC 109.5 . .
N1C C1C H1CD 109.5 . .
H1CC C1C H1CD 109.5 . .
N1C C1C H1CE 109.5 . .
H1CC C1C H1CE 109.5 . .
H1CD C1C H1CE 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1S 2.224(7) .
Tb1 O2H 2.275(5) 79
Tb1 O1L 2.277(7) .
Tb1 O2H 2.320(5) 30
Tb1 O2S 2.345(6) 30
Tb1 O2L 2.357(6) 79
Tb1 O2H 2.360(5) .
Tb1 O1H 2.389(2) .
Tb1 O1D 2.676(13) .
Tb1 Tb1 3.8257(9) 90
Tb1 Tb1 3.8258(9) 79
O1H Tb1 2.389(2) 30
O1H Tb1 2.389(2) 43
O1H H1H 0.8700 .
O2H Tb1 2.275(5) 90
O2H Tb1 2.319(5) 43
O2H H2H 0.8700 .
O1S C1S 1.294(12) .
O2S C1S 1.233(11) .
O2S Tb1 2.345(6) 43
C1S C2S 1.452(12) .
C2S C3S 1.355(13) .
C2S S1 1.749(9) .
C3S C4S 1.406(12) .
C3S H3S 0.9500 .
C4S C5S 1.385(13) .
C4S C5S 1.414(13) 3
C5S C4S 1.414(13) 2
C5S S1 1.749(9) .
O1L C1L 1.310(13) .
O2L C1L 1.253(12) .
O2L Tb1 2.357(6) 90
C1L C2L 1.501(9) .
C2L C3L 1.3900 .
C2L C7L 1.3900 .
C3L C4L 1.3900 .
C3L H3L 0.9500 .
C4L C5L 1.3900 .
C4L H4L 0.9500 .
C5L C6L 1.3900 .
C5L C8L 1.517(5) .
C6L C7L 1.3900 .
C6L H6L 0.9500 .
C7L H7L 0.9500 .
C8L C9L 1.3900 .
C8L C13L 1.3900 .
C9L C10L 1.3900 .
C9L H9L 0.9500 .
C10L C11L 1.3900 .
C10L H10L 0.9500 .
C11L C12L 1.3900 .
C11L C14L 1.517(7) .
C12L C13L 1.3900 .
C12L H12L 0.9500 .
C13L H13L 0.9500 .
C14L C15L 1.374(11) 5
C14L C15L 1.398(8) .
C15L C14L 1.373(11) 4
C15L H15L 0.9500 .
O1D C1D 1.228(9) .
C1D N1D 1.326(9) .
C1D H1D 0.9500 .
N1D C2D 1.439(9) .
N1D C3D 1.447(9) .
C2D H2DA 0.9800 .
C2D H2DB 0.9800 .
C2D H2DC 0.9800 .
C3D H3DA 0.9800 .
C3D H3DB 0.9800 .
C3D H3DC 0.9800 .
C2C N1C 1.439(10) .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
N1C C1C 1.445(10) .
N1C H1CA 0.9100 .
N1C H1CB 0.9100 .
C1C H1CC 0.9800 .
C1C H1CD 0.9800 .
C1C H1CE 0.9800 .
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 O2S C1S O1S -28.8(16) 43 .
Tb1 O2S C1S C2S 155.3(8) 43 .
Tb1 O1S C1S O2S 26(2) . .
Tb1 O1S C1S C2S -157.6(11) . .
O2S C1S C2S C3S -174.5(11) . .
O1S C1S C2S C3S 9.1(18) . .
O2S C1S C2S S1 3.5(15) . .
O1S C1S C2S S1 -172.9(9) . .
C1S C2S C3S C4S -179.6(11) . .
S1 C2S C3S C4S 2.3(13) . .
C2S C3S C4S C5S -0.9(16) . .
C2S C3S C4S C5S 175.5(13) . 3
C3S C4S C5S C4S 178.3(10) . 2
C5S C4S C5S C4S 1(3) 3 2
C3S C4S C5S S1 -0.8(14) . .
C5S C4S C5S S1 -177.8(6) 3 .
C3S C2S S1 C5S -2.3(10) . .
C1S C2S S1 C5S 179.4(10) . .
C4S C5S S1 C2S 1.8(10) . .
C4S C5S S1 C2S -177.3(12) 2 .
Tb1 O2L C1L O1L -3.0(15) 90 .
Tb1 O2L C1L C2L 177.7(6) 90 .
Tb1 O1L C1L O2L -3(2) . .
Tb1 O1L C1L C2L 176.7(8) . .
O2L C1L C2L C3L -169.6(7) . .
O1L C1L C2L C3L 11.0(12) . .
O2L C1L C2L C7L 14.2(12) . .
O1L C1L C2L C7L -165.2(8) . .
C7L C2L C3L C4L 0.0 . .
C1L C2L C3L C4L -176.3(9) . .
C2L C3L C4L C5L 0.0 . .
C3L C4L C5L C6L 0.0 . .
C3L C4L C5L C8L -178.9(9) . .
C4L C5L C6L C7L 0.0 . .
C8L C5L C6L C7L 178.9(9) . .
C5L C6L C7L C2L 0.0 . .
C3L C2L C7L C6L 0.0 . .
C1L C2L C7L C6L 176.2(9) . .
C4L C5L C8L C9L -34.3(9) . .
C6L C5L C8L C9L 146.8(6) . .
C4L C5L C8L C13L 146.2(6) . .
C6L C5L C8L C13L -32.7(10) . .
C13L C8L C9L C10L 0.0 . .
C5L C8L C9L C10L -179.5(8) . .
C8L C9L C10L C11L 0.0 . .
C9L C10L C11L C12L 0.0 . .
C9L C10L C11L C14L 175.9(9) . .
C10L C11L C12L C13L 0.0 . .
C14L C11L C12L C13L -175.9(9) . .
C9L C8L C13L C12L 0.0 . .
C5L C8L C13L C12L 179.5(8) . .
C11L C12L C13L C8L 0.0 . .
C12L C11L C14L C15L 35.0(19) . 5
C10L C11L C14L C15L -140.9(13) . 5
C12L C11L C14L C15L -144.1(13) . .
C10L C11L C14L C15L 40.0(18) . .
C15L C14L C15L C14L 5(3) 5 4
C11L C14L C15L C14L -175.4(9) . 4
Tb1 O1D C1D N1D -125(4) . .
O1D C1D N1D C2D -100(4) . .
O1D C1D N1D C3D 81(4) . .
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 0.125 0.125 0.125 5288 929 ' '
2 0.875 -0.125 -0.125 5288 929 ' '
3 0.375 -0.125 0.375 5288 929 ' '
4 0.625 0.125 0.625 5288 929 ' '
5 0.625 0.125 0.125 150 24 ' '
6 0.125 0.125 0.625 150 24 ' '
7 0.875 0.375 0.375 5288 929 ' '
8 0.375 0.375 0.875 5288 929 ' '
9 0.375 0.375 0.375 150 24 ' '
10 0.875 0.375 0.875 150 24 ' '
11 0.625 0.625 0.125 5288 929 ' '
12 0.125 0.625 0.625 5288 929 ' '
13 0.125 0.625 0.125 150 24 ' '
14 0.625 0.625 0.625 150 24 ' '
15 0.875 0.875 0.375 150 24 ' '
16 0.375 0.875 0.875 150 24 ' '
