#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:19:12 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/37/4133795.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_4133795
loop_
_publ_author_name
'Chen, Zhijie'
'Thiam, Zeynabou'
'Shkurenko, Aleksander'
'Weselinski, Lukasz J.'
'Adil, Karim'
'Jiang, Hao'
'Alezi, Dalal'
'Assen, Ayalew H.'
'O'Keeffe, Michael'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Enriching the Reticular Chemistry Repertoire with Minimal Edge-Transitive
 Related Nets: Access to Highly Coordinated Metal-Organic Frameworks Based
 on Double Six-Membered Rings as Net-Coded Building Units.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20480
_journal_page_last               20489
_journal_paper_doi               10.1021/jacs.9b11260
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '3(C2 H8 N 1+), (C132 H106 O53 Tb9 3+)'
_chemical_formula_sum            'C138 H130 N3 O53 Tb9'
_chemical_formula_weight         4108.72
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/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            2
_cell_length_a                   23.7931(3)
_cell_length_b                   23.7931(3)
_cell_length_c                   32.3652(5)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      53.20
_cell_measurement_theta_min      3.47
_cell_volume                     15867.6(4)
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        46.084
_diffrn_reflns_theta_max         46.084
_diffrn_reflns_theta_min         1.365
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    9.975
_exptl_absorpt_correction_T_max  0.1275
_exptl_absorpt_correction_T_min  0.0429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.3365.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.860
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.683
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0922
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2928
_refine_ls_wR_factor_ref         0.3184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3308
_reflns_number_total             4632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11260_si_004.cif
_cod_data_source_block           Tb_kex_MOF-1
_cod_depositor_comments
'Adding full bibliography for 4133792--4133796.cif.'
_cod_original_cell_volume        15867.6(5)
_cod_database_code               4133795
_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   0.143
_shelx_estimated_absorpt_t_max   0.240
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
Tb1 Tb 0.38455(8) 0.61027(8) 0.31034(3) 0.1276(7) Uani 1 1 d . . . . .
Tb2 Tb 0.23003(12) 0.47016(8) 0.2500 0.1498(9) Uani 1 2 d S T P . .
O1M O 0.3333 0.6667 0.2917(3) 0.096(4) Uani 1 3 d S T P . .
O1H O 0.2727(6) 0.5499(5) 0.3146(3) 0.125(4) Uani 1 1 d . . . . .
O2H O 0.3352(12) 0.5477(10) 0.2500 0.150(7) Uani 1 2 d S T P . .
O3H O 0.4421(7) 0.6556(9) 0.2500 0.114(5) Uani 1 2 d S T P . .
O1WH O 0.3625(12) 0.6184(9) 0.3797(4) 0.229(9) Uani 1 1 d . . . . .
O1W O 0.174(2) 0.3436(15) 0.2500 0.30(2) Uani 1 2 d S T P . .
O1 O 0.3622(7) 0.5061(6) 0.3270(4) 0.155(5) Uani 1 1 d D U . . .
O2 O 0.2729(7) 0.4275(7) 0.2959(3) 0.150(4) Uani 1 1 d D U . . .
O3 O 0.5173(6) 0.3789(7) 0.6703(3) 0.147(4) Uani 1 1 d D U . . .
O4 O 0.4343(8) 0.2938(8) 0.7020(4) 0.175(5) Uani 1 1 d D U . . .
C1 C 0.3138(8) 0.4510(6) 0.3246(4) 0.166(7) Uani 1 1 d D U . . .
C2A C 0.3012(7) 0.4112(6) 0.3632(3) 0.149(5) Uani 0.5 1 d DG U P A 1
C3A C 0.3383(9) 0.4382(7) 0.3985(4) 0.143(12) Uani 0.5 1 d DG U P A 1
H3A H 0.3729 0.4819 0.3982 0.171 Uiso 0.5 1 calc R U P A 1
C4A C 0.3249(10) 0.4012(8) 0.4342(4) 0.157(13) Uani 0.5 1 d DG U P A 1
H4A H 0.3503 0.4196 0.4584 0.188 Uiso 0.5 1 calc R U P A 1
C5A C 0.2744(9) 0.3372(7) 0.4347(4) 0.148(10) Uani 0.5 1 d DG U P A 1
C6A C 0.2372(10) 0.3102(7) 0.3993(4) 0.151(4) Uani 0.5 1 d DG U P A 1
H6A H 0.2027 0.2665 0.3996 0.181 Uiso 0.5 1 calc R U P A 1
C7A C 0.2507(10) 0.3472(7) 0.3636(4) 0.151(4) Uani 0.5 1 d DG U P A 1
H7A H 0.2253 0.3288 0.3395 0.181 Uiso 0.5 1 calc R U P A 1
C2B C 0.3058(7) 0.4033(6) 0.3578(4) 0.149(5) Uani 0.5 1 d DG U P A 2
C3B C 0.3586(8) 0.4143(9) 0.3820(5) 0.132(10) Uani 0.5 1 d DG U P A 2
H3B H 0.3998 0.4517 0.3774 0.158 Uiso 0.5 1 calc R U P A 2
C4B C 0.3512(11) 0.3705(11) 0.4128(5) 0.125(8) Uani 0.5 1 d G U P A 2
H4B H 0.3873 0.3780 0.4294 0.150 Uiso 0.5 1 calc R U P A 2
C5B C 0.2910(13) 0.3157(9) 0.4195(4) 0.129(8) Uani 0.5 1 d DG U P A 2
C6B C 0.2381(11) 0.3047(9) 0.3954(7) 0.151(4) Uani 0.5 1 d G U P A 2
H6B H 0.1970 0.2673 0.4000 0.181 Uiso 0.5 1 calc R U P A 2
C7B C 0.2455(8) 0.3485(8) 0.3645(6) 0.151(4) Uani 0.5 1 d DG U P A 2
H7B H 0.2094 0.3410 0.3480 0.181 Uiso 0.5 1 calc R U P A 2
C8 C 0.4615(6) 0.3317(7) 0.6730(3) 0.136(5) Uani 1 1 d D U . . .
C9A C 0.4126(6) 0.3184(8) 0.6396(4) 0.149(5) Uani 0.5 1 d DG U P A 1
C10A C 0.4239(10) 0.3666(10) 0.6111(6) 0.167(5) Uani 0.5 1 d DG U P A 1
H10A H 0.4626 0.4075 0.6125 0.201 Uiso 0.5 1 calc R U P A 1
C11A C 0.3783(13) 0.3549(15) 0.5804(6) 0.167(5) Uani 0.5 1 d G U P A 1
H11A H 0.3860 0.3878 0.5609 0.201 Uiso 0.5 1 calc R U P A 1
C12A C 0.3216(11) 0.2951(17) 0.5783(6) 0.201(13) Uani 0.5 1 d DG U P A 1
C13A C 0.3104(10) 0.2469(14) 0.6069(8) 0.167(5) Uani 0.5 1 d G U P A 1
H13A H 0.2716 0.2060 0.6055 0.201 Uiso 0.5 1 calc R U P A 1
C14A C 0.3559(9) 0.2586(10) 0.6375(6) 0.167(5) Uani 0.5 1 d DG U P A 1
H14A H 0.3482 0.2257 0.6571 0.201 Uiso 0.5 1 calc R U P A 1
C9B C 0.4233(6) 0.3109(8) 0.6334(3) 0.149(5) Uani 0.5 1 d DG U P A 2
C10B C 0.4510(8) 0.3439(9) 0.5968(3) 0.117(8) Uani 0.5 1 d DG U P A 2
H10B H 0.4941 0.3797 0.5969 0.141 Uiso 0.5 1 calc R U P A 2
C11B C 0.4158(11) 0.3244(12) 0.5602(3) 0.120(9) Uani 0.5 1 d G U P A 2
H11B H 0.4348 0.3469 0.5352 0.144 Uiso 0.5 1 calc R U P A 2
C12B C 0.3528(10) 0.2719(12) 0.5602(5) 0.116(7) Uani 0.5 1 d DG U P A 2
C13B C 0.3251(8) 0.2390(13) 0.5967(6) 0.167(5) Uani 0.5 1 d G U P A 2
H13B H 0.2820 0.2032 0.5967 0.201 Uiso 0.5 1 calc R U P A 2
C14B C 0.3603(7) 0.2585(11) 0.6333(5) 0.167(5) Uani 0.5 1 d DG U P A 2
H14B H 0.3413 0.2360 0.6583 0.201 Uiso 0.5 1 calc R U P A 2
C15A C 0.2527(7) 0.2994(7) 0.4741(4) 0.175(13) Uani 0.5 1 d DG U P A 1
C16A C 0.2955(7) 0.3139(8) 0.5069(4) 0.160(11) Uani 0.5 1 d DG U P A 1
H16A H 0.3391 0.3483 0.5045 0.191 Uiso 0.5 1 calc R U P A 1
C17A C 0.2746(8) 0.2781(10) 0.5432(4) 0.219(14) Uani 0.5 1 d DG U P A 1
C18A C 0.2108(9) 0.2277(10) 0.5467(4) 0.21(2) Uani 0.5 1 d DG U P A 1
H18A H 0.1965 0.2032 0.5716 0.254 Uiso 0.5 1 calc R U P A 1
C19A C 0.1680(8) 0.2132(9) 0.5139(4) 0.174(16) Uani 0.5 1 d DG U P A 1
C20A C 0.1890(7) 0.2490(8) 0.4776(4) 0.181(17) Uani 0.5 1 d DG U P A 1
H20A H 0.1597 0.2391 0.4552 0.218 Uiso 0.5 1 calc R U P A 1
O5A O 0.1045(9) 0.1627(11) 0.5173(6) 0.186(7) Uani 0.5 1 d D U P A 1
C15B C 0.2817(8) 0.2710(7) 0.4548(4) 0.100(6) Uani 0.5 1 d DG U P A 2
C16B C 0.3219(7) 0.2924(6) 0.4892(5) 0.119(9) Uani 0.5 1 d G U P A 2
H16B H 0.3560 0.3362 0.4909 0.143 Uiso 0.5 1 calc R U P A 2
C17B C 0.3122(7) 0.2496(8) 0.5213(4) 0.117(8) Uani 0.5 1 d DG U P A 2
C18B C 0.2623(8) 0.1855(7) 0.5189(4) 0.111(8) Uani 0.5 1 d DG U P A 2
H18B H 0.2557 0.1562 0.5409 0.133 Uiso 0.5 1 calc R U P A 2
C19B C 0.2221(8) 0.1641(6) 0.4845(4) 0.135(11) Uani 0.5 1 d DG U P A 2
C20B C 0.2318(7) 0.2068(8) 0.4524(3) 0.115(8) Uani 0.5 1 d DG U P A 2
H20B H 0.2043 0.1922 0.4288 0.138 Uiso 0.5 1 calc R U P A 2
O5B O 0.1715(11) 0.1008(8) 0.4823(7) 0.186(7) Uani 0.5 1 d D U P A 2
C22A C 0.0426(11) 0.0667(4) 0.5000 0.249(12) Uani 0.5 1 d D U P A 1
C21B C 0.1333(8) 0.078(2) 0.5189(8) 0.249(12) Uani 0.5 1 d D U P A 2
H21A H 0.1370 0.1137 0.5362 0.299 Uiso 0.5 1 calc R U P A 2
H21B H 0.1450 0.0501 0.5355 0.299 Uiso 0.5 1 calc R U P A 2
C21A C 0.0828(19) 0.1296(9) 0.4784(7) 0.249(12) Uani 0.5 1 d D U P A 1
H21C H 0.1181 0.1308 0.4616 0.299 Uiso 0.5 1 calc R U P A 1
H21D H 0.0570 0.1437 0.4620 0.299 Uiso 0.5 1 calc R U P A 1
C22B C 0.0675(4) 0.0392(12) 0.5000 0.249(12) Uani 0.5 1 d D U P A 2
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'
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'
N N 0.0311 0.0180 '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
O1M Tb1 O3 144.0(4) . 7_666
O1M Tb1 O1H 66.2(3) . .
O3 Tb1 O1H 147.2(5) 7_666 .
O1M Tb1 O3H 82.5(5) . .
O3 Tb1 O3H 81.2(4) 7_666 .
O1H Tb1 O3H 124.6(4) . .
O1M Tb1 O1 141.1(4) . .
O3 Tb1 O1 74.6(5) 7_666 .
O1H Tb1 O1 75.2(5) . .
O3H Tb1 O1 117.3(5) . .
O1M Tb1 O1H 65.9(3) . 3_665
O3 Tb1 O1H 78.3(5) 7_666 3_665
O1H Tb1 O1H 127.6(5) . 3_665
O3H Tb1 O1H 67.4(5) . 3_665
O1 Tb1 O1H 151.1(4) . 3_665
O1M Tb1 O1WH 89.9(6) . .
O3 Tb1 O1WH 89.2(6) 7_666 .
O1H Tb1 O1WH 76.0(6) . .
O3H Tb1 O1WH 151.2(6) . .
O1 Tb1 O1WH 85.6(5) . .
O1H Tb1 O1WH 84.1(5) 3_665 .
O1M Tb1 O2H 84.8(5) . .
O3 Tb1 O2H 116.6(6) 7_666 .
O1H Tb1 O2H 66.8(6) . .
O3H Tb1 O2H 65.9(6) . .
O1 Tb1 O2H 75.2(5) . .
O1H Tb1 O2H 127.2(5) 3_665 .
O1WH Tb1 O2H 141.3(8) . .
O1M Tb1 Tb1 33.32(11) . 3_665
O3 Tb1 Tb1 111.7(4) 7_666 3_665
O1H Tb1 Tb1 94.2(3) . 3_665
O3H Tb1 Tb1 79.4(4) . 3_665
O1 Tb1 Tb1 163.2(3) . 3_665
O1H Tb1 Tb1 34.0(3) 3_665 3_665
O1WH Tb1 Tb1 79.1(4) . 3_665
O2H Tb1 Tb1 113.0(4) . 3_665
O1M Tb1 Tb1 33.32(11) . 5_565
O3 Tb1 Tb1 162.6(3) 7_666 5_565
O1H Tb1 Tb1 34.3(3) . 5_565
O3H Tb1 Tb1 110.3(4) . 5_565
O1 Tb1 Tb1 109.3(4) . 5_565
O1H Tb1 Tb1 93.9(3) 3_665 5_565
O1WH Tb1 Tb1 74.5(6) . 5_565
O2H Tb1 Tb1 80.5(5) . 5_565
Tb1 Tb1 Tb1 60.0 3_665 5_565
O1M Tb1 Tb1 74.8(3) . 10_556
O3 Tb1 Tb1 105.8(3) 7_666 10_556
O1H Tb1 Tb1 93.4(2) . 10_556
O3H Tb1 Tb1 32.6(3) . 10_556
O1 Tb1 Tb1 103.4(3) . 10_556
O1H Tb1 Tb1 93.4(2) 3_665 10_556
O1WH Tb1 Tb1 164.0(6) . 10_556
O2H Tb1 Tb1 34.8(5) . 10_556
Tb1 Tb1 Tb1 90.0 3_665 10_556
Tb1 Tb1 Tb1 90.0 5_565 10_556
O1M Tb1 Tb2 80.07(14) . 3_665
O3 Tb1 Tb2 70.0(3) 7_666 3_665
O1H Tb1 Tb2 142.5(3) . 3_665
O3H Tb1 Tb2 29.7(4) . 3_665
O1 Tb1 Tb2 134.0(3) . 3_665
O1H Tb1 Tb2 39.3(3) 3_665 3_665
O1WH Tb1 Tb2 121.6(5) . 3_665
O2H Tb1 Tb2 95.3(5) . 3_665
Tb1 Tb1 Tb2 61.55(6) 3_665 3_665
Tb1 Tb1 Tb2 113.34(5) 5_565 3_665
Tb1 Tb1 Tb2 60.90(2) 10_556 3_665
O2H Tb2 O2 78.7(5) . 10_556
O2H Tb2 O2 78.7(5) . .
O2 Tb2 O2 80.2(7) 10_556 .
O2H Tb2 O3H 83.2(6) . 8_566
O2 Tb2 O3H 135.3(4) 10_556 8_566
O2 Tb2 O3H 135.3(4) . 8_566
O2H Tb2 O4 135.4(4) . 2_554
O2 Tb2 O4 86.4(5) 10_556 2_554
O2 Tb2 O4 139.8(4) . 2_554
O3H Tb2 O4 78.5(5) 8_566 2_554
O2H Tb2 O4 135.4(4) . 11_556
O2 Tb2 O4 139.8(4) 10_556 11_556
O2 Tb2 O4 86.4(5) . 11_556
O3H Tb2 O4 78.5(5) 8_566 11_556
O4 Tb2 O4 79.8(8) 2_554 11_556
O2H Tb2 O1W 131.6(11) . .
O2 Tb2 O1W 64.9(7) 10_556 .
O2 Tb2 O1W 64.9(7) . .
O3H Tb2 O1W 145.2(10) 8_566 .
O4 Tb2 O1W 75.0(8) 2_554 .
O4 Tb2 O1W 75.0(8) 11_556 .
O2H Tb2 O1H 62.8(3) . .
O2 Tb2 O1H 136.5(5) 10_556 .
O2 Tb2 O1H 73.3(4) . .
O3H Tb2 O1H 62.1(3) 8_566 .
O4 Tb2 O1H 135.3(5) 2_554 .
O4 Tb2 O1H 72.6(4) 11_556 .
O1W Tb2 O1H 127.9(2) . .
O2H Tb2 O1H 62.8(3) . 10_556
O2 Tb2 O1H 73.3(4) 10_556 10_556
O2 Tb2 O1H 136.5(5) . 10_556
O3H Tb2 O1H 62.1(3) 8_566 10_556
O4 Tb2 O1H 72.6(4) 2_554 10_556
O4 Tb2 O1H 135.3(5) 11_556 10_556
O1W Tb2 O1H 127.9(2) . 10_556
O1H Tb2 O1H 103.6(4) . 10_556
O2H Tb2 Tb1 77.9(4) . 5_565
O2 Tb2 Tb1 154.1(3) 10_556 5_565
O2 Tb2 Tb1 105.8(3) . 5_565
O3H Tb2 Tb1 29.87(9) 8_566 5_565
O4 Tb2 Tb1 102.7(4) 2_554 5_565
O4 Tb2 Tb1 66.1(4) 11_556 5_565
O1W Tb2 Tb1 140.7(6) . 5_565
O1H Tb2 Tb1 33.7(3) . 5_565
O1H Tb2 Tb1 86.2(3) 10_556 5_565
O2H Tb2 Tb1 77.9(4) . 8_566
O2 Tb2 Tb1 105.8(3) 10_556 8_566
O2 Tb2 Tb1 154.1(3) . 8_566
O3H Tb2 Tb1 29.87(9) 8_566 8_566
O4 Tb2 Tb1 66.1(4) 2_554 8_566
O4 Tb2 Tb1 102.7(4) 11_556 8_566
O1W Tb2 Tb1 140.7(6) . 8_566
O1H Tb2 Tb1 86.2(3) . 8_566
O1H Tb2 Tb1 33.7(3) 10_556 8_566
Tb1 Tb2 Tb1 58.20(4) 5_565 8_566
Tb1 O1M Tb1 113.4(2) 3_665 5_565
Tb1 O1M Tb1 113.4(2) 3_665 .
Tb1 O1M Tb1 113.4(2) 5_565 .
Tb1 O1H Tb1 111.6(5) . 5_565
Tb1 O1H Tb2 107.8(5) . .
Tb1 O1H Tb2 106.9(5) 5_565 .
Tb2 O2H Tb1 120.8(6) . .
Tb2 O2H Tb1 120.8(6) . 10_556
Tb1 O2H Tb1 110.4(9) . 10_556
Tb2 O3H Tb1 120.4(4) 3_665 .
Tb2 O3H Tb1 120.4(4) 3_665 10_556
Tb1 O3H Tb1 114.8(7) . 10_556
C1 O1 Tb1 135.2(12) . .
C1 O2 Tb2 134.1(11) . .
C8 O3 Tb1 130.4(12) . 7_666
C8 O4 Tb2 132.7(13) . 9_556
O1 C1 O2 128.2(12) . .
O1 C1 C2B 117.0(10) . .
O2 C1 C2B 114.5(10) . .
O1 C1 C2A 113.6(9) . .
O2 C1 C2A 117.9(9) . .
C3A C2A C7A 120.0 . .
C3A C2A C1 120.8(4) . .
C7A C2A C1 119.2(4) . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A C15A 121.0(4) . .
C6A C5A C15A 118.4(4) . .
C5A C6A C7A 120.0 . .
C5A C6A H6A 120.0 . .
C7A C6A H6A 120.0 . .
C6A C7A C2A 120.0 . .
C6A C7A H7A 120.0 . .
C2A C7A H7A 120.0 . .
C3B C2B C7B 120.0 . .
C3B C2B C1 119.9(4) . .
C7B C2B C1 120.1(4) . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B C15B 119.7(15) . .
C4B C5B C15B 120.1(15) . .
C7B C6B C5B 120.0 . .
C7B C6B H6B 120.0 . .
C5B C6B H6B 120.0 . .
C6B C7B C2B 120.0 . .
C6B C7B H7B 120.0 . .
C2B C7B H7B 120.0 . .
O4 C8 O3 130.4(13) . .
O4 C8 C9A 109.0(11) . .
O3 C8 C9A 120.3(11) . .
O4 C8 C9B 113.4(10) . .
O3 C8 C9B 115.6(10) . .
C10A C9A C14A 120.0 . .
C10A C9A C8 119.7(4) . .
C14A C9A C8 120.2(4) . .
C11A C10A C9A 120.0 . .
C11A C10A H10A 120.0 . .
C9A C10A H10A 120.0 . .
C10A C11A C12A 120.0 . .
C10A C11A H11A 120.0 . .
C12A C11A H11A 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A C17A 121.6(17) . .
C13A C12A C17A 118.1(17) . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C9A 120.0 . .
C13A C14A H14A 120.0 . .
C9A C14A H14A 120.0 . .
C10B C9B C14B 120.0 . .
C10B C9B C8 120.1(4) . .
C14B C9B C8 119.9(4) . .
C9B C10B C11B 120.0 . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
C12B C11B C10B 120.0 . .
C12B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C13B C12B C11B 120.0 . .
C13B C12B C17B 118.0(14) . .
C11B C12B C17B 122.0(15) . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C13B C14B C9B 120.0 . .
C13B C14B H14B 120.0 . .
C9B C14B H14B 120.0 . .
C16A C15A C20A 120.0 . .
C16A C15A C5A 120.8(4) . .
C20A C15A C5A 119.2(4) . .
C15A C16A C17A 120.0 . .
C15A C16A H16A 120.0 . .
C17A C16A H16A 120.0 . .
C18A C17A C16A 120.0 . .
C18A C17A C12A 121.0(15) . .
C16A C17A C12A 119.0(15) . .
C19A C18A C17A 120.0 . .
C19A C18A H18A 120.0 . .
C17A C18A H18A 120.0 . .
O5A C19A C18A 120.1(4) . .
O5A C19A C20A 119.9(4) . .
C18A C19A C20A 120.0 . .
C19A C20A C15A 120.0 . .
C19A C20A H20A 120.0 . .
C15A C20A H20A 120.0 . .
C19A O5A C21A 110.2(13) . .
C16B C15B C20B 120.0 . .
C16B C15B C5B 121.4(15) . .
C20B C15B C5B 118.6(15) . .
C17B C16B C15B 120.0 . .
C17B C16B H16B 120.0 . .
C15B C16B H16B 120.0 . .
C16B C17B C18B 120.0 . .
C16B C17B C12B 121.4(14) . .
C18B C17B C12B 118.5(14) . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
O5B C19B C20B 119.6(4) . .
O5B C19B C18B 120.4(4) . .
C20B C19B C18B 120.0 . .
C19B C20B C15B 120.0 . .
C19B C20B H20B 120.0 . .
C15B C20B H20B 120.0 . .
C19B O5B C21B 114.7(15) . .
C22A C22A C22A 120.000(17) 11_556 9_556
C22A C22A C21A 116.3(8) 11_556 .
C22A C22A C21A 116.1(8) 9_556 .
O5B C21B C22B 99.5(16) . .
O5B C21B C22B 104.5(19) . 11_556
C22B C21B C22B 30.3(4) . 11_556
O5B C21B C22B 105.4(18) . 9_556
C22B C21B C22B 30.2(4) . 9_556
C22B C21B C22B 58.7(3) 11_556 9_556
O5B C21B H21A 111.9 . .
C22B C21B H21A 111.9 . .
C22B C21B H21A 82.6 11_556 .
C22B C21B H21A 131.7 9_556 .
O5B C21B H21B 111.9 . .
C22B C21B H21B 111.9 . .
C22B C21B H21B 132.6 11_556 .
C22B C21B H21B 82.5 9_556 .
H21A C21B H21B 109.6 . .
O5A C21A C22A 90.9(14) . .
O5A C21A C22A 98.2(18) . 9_556
C22A C21A C22A 30.8(4) . 9_556
O5A C21A C22A 98.7(16) . 11_556
C22A C21A C22A 30.7(4) . 11_556
C22A C21A C22A 59.1(3) 9_556 11_556
O5A C21A H21C 113.5 . .
C22A C21A H21C 113.5 . .
C22A C21A H21C 83.3 9_556 .
C22A C21A H21C 133.7 11_556 .
O5A C21A H21D 113.5 . .
C22A C21A H21D 113.5 . .
C22A C21A H21D 134.2 9_556 .
C22A C21A H21D 83.2 11_556 .
H21C C21A H21D 110.8 . .
C22B C22B C22B 120.000(15) 9_556 11_556
C22B C22B C21B 117.3(8) 9_556 .
C22B C22B C21B 117.0(8) 11_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1M 2.299(3) .
Tb1 O3 2.305(13) 7_666
Tb1 O1H 2.312(12) .
Tb1 O3H 2.318(9) .
Tb1 O1 2.324(14) .
Tb1 O1H 2.332(14) 3_665
Tb1 O1WH 2.336(14) .
Tb1 O2H 2.379(14) .
Tb1 Tb1 3.842(2) 3_665
Tb1 Tb1 3.842(2) 5_565
Tb1 Tb1 3.9063(17) 10_556
Tb1 Tb2 4.016(2) 3_665
Tb2 O2H 2.25(3) .
Tb2 O2 2.305(12) 10_556
Tb2 O2 2.305(12) .
Tb2 O3H 2.310(18) 8_566
Tb2 O4 2.421(15) 2_554
Tb2 O4 2.421(15) 11_556
Tb2 O1W 2.61(3) .
Tb2 O1H 2.660(11) .
Tb2 O1H 2.660(11) 10_556
Tb2 Tb1 4.016(2) 5_565
Tb2 Tb1 4.016(2) 8_566
O1M Tb1 2.299(3) 3_665
O1M Tb1 2.299(3) 5_565
O1H Tb1 2.332(14) 5_565
O2H Tb1 2.379(14) 10_556
O3H Tb2 2.310(18) 3_665
O3H Tb1 2.319(9) 10_556
O1 C1 1.241(9) .
O2 C1 1.257(9) .
O3 C8 1.241(9) .
O3 Tb1 2.305(13) 7_666
O4 C8 1.236(9) .
O4 Tb2 2.421(15) 9_556
C1 C2B 1.503(8) .
C1 C2A 1.503(8) .
C2A C3A 1.3900 .
C2A C7A 1.3900 .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A C15A 1.498(9) .
C6A C7A 1.3900 .
C6A H6A 0.9500 .
C7A H7A 0.9500 .
C2B C3B 1.3900 .
C2B C7B 1.3900 .
C3B C4B 1.3900 .
C3B H3B 0.9500 .
C4B C5B 1.3900 .
C4B H4B 0.9500 .
C5B C6B 1.3900 .
C5B C15B 1.498(9) .
C6B C7B 1.3900 .
C6B H6B 0.9500 .
C7B H7B 0.9500 .
C8 C9A 1.502(8) .
C8 C9B 1.506(8) .
C9A C10A 1.3900 .
C9A C14A 1.3900 .
C10A C11A 1.3900 .
C10A H10A 0.9500 .
C11A C12A 1.3900 .
C11A H11A 0.9500 .
C12A C13A 1.3900 .
C12A C17A 1.501(9) .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C9B C10B 1.3900 .
C9B C14B 1.3900 .
C10B C11B 1.3900 .
C10B H10B 0.9500 .
C11B C12B 1.3900 .
C11B H11B 0.9500 .
C12B C13B 1.3900 .
C12B C17B 1.512(9) .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15A C16A 1.3900 .
C15A C20A 1.3900 .
C16A C17A 1.3900 .
C16A H16A 0.9500 .
C17A C18A 1.3900 .
C18A C19A 1.3900 .
C18A H18A 0.9500 .
C19A O5A 1.386(8) .
C19A C20A 1.3900 .
C20A H20A 0.9500 .
O5A C21A 1.435(10) .
C15B C16B 1.3900 .
C15B C20B 1.3900 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C18B C19B 1.3900 .
C18B H18B 0.9500 .
C19B O5B 1.382(8) .
C19B C20B 1.3900 .
C20B H20B 0.9500 .
O5B C21B 1.426(10) .
C22A C22A 1.392(7) 11_556
C22A C22A 1.392(7) 9_556
C22A C21A 1.486(10) .
C21B C22B 1.495(10) .
C21B C22B 2.466(15) 11_556
C21B C22B 2.469(15) 9_556
C21B H21A 0.9900 .
C21B H21B 0.9900 .
C21A C22A 2.443(15) 9_556
C21A C22A 2.445(15) 11_556
C21A H21C 0.9900 .
C21A H21D 0.9900 .
C22B C22B 1.396(7) 9_556
C22B C22B 1.396(7) 11_556
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 40(3) . .
Tb1 O1 C1 C2B -146.6(10) . .
Tb1 O1 C1 C2A -133.9(12) . .
Tb2 O2 C1 O1 -33(3) . .
Tb2 O2 C1 C2B 153.8(11) . .
Tb2 O2 C1 C2A 141.1(12) . .
O1 C1 C2A C3A 5(2) . .
O2 C1 C2A C3A -169.3(18) . .
O1 C1 C2A C7A -176.3(17) . .
O2 C1 C2A C7A 9(2) . .
C7A C2A C3A C4A 0.0 . .
C1 C2A C3A C4A 178.2(12) . .
C2A C3A C4A C5A 0.0 . .
C3A C4A C5A C6A 0.0 . .
C3A C4A C5A C15A -171.2(12) . .
C4A C5A C6A C7A 0.0 . .
C15A C5A C6A C7A 171.4(11) . .
C5A C6A C7A C2A 0.0 . .
C3A C2A C7A C6A 0.0 . .
C1 C2A C7A C6A -178.3(12) . .
O1 C1 C2B C3B -18(2) . .
O2 C1 C2B C3B 155.8(17) . .
O1 C1 C2B C7B 161.2(18) . .
O2 C1 C2B C7B -25(2) . .
C7B C2B C3B C4B 0.0 . .
C1 C2B C3B C4B 179.6(12) . .
C2B C3B C4B C5B 0.0 . .
C3B C4B C5B C6B 0.0 . .
C3B C4B C5B C15B -175.5(11) . .
C4B C5B C6B C7B 0.0 . .
C15B C5B C6B C7B 175.5(11) . .
C5B C6B C7B C2B 0.0 . .
C3B C2B C7B C6B 0.0 . .
C1 C2B C7B C6B -179.6(12) . .
Tb2 O4 C8 O3 -42(3) 9_556 .
Tb2 O4 C8 C9A 145.2(13) 9_556 .
Tb2 O4 C8 C9B 128.4(13) 9_556 .
Tb1 O3 C8 O4 45(3) 7_666 .
Tb1 O3 C8 C9A -143.3(11) 7_666 .
Tb1 O3 C8 C9B -125.6(11) 7_666 .
O4 C8 C9A C10A 157.7(17) . .
O3 C8 C9A C10A -16(2) . .
O4 C8 C9A C14A -21.3(19) . .
O3 C8 C9A C14A 165(2) . .
C14A C9A C10A C11A 0.0 . .
C8 C9A C10A C11A -179.0(12) . .
C9A C10A C11A C12A 0.0 . .
C10A C11A C12A C13A 0.0 . .
C10A C11A C12A C17A -173.6(16) . .
C11A C12A C13A C14A 0.0 . .
C17A C12A C13A C14A 173.8(15) . .
C12A C13A C14A C9A 0.0 . .
C10A C9A C14A C13A 0.0 . .
C8 C9A C14A C13A 179.0(12) . .
O4 C8 C9B C10B -171.6(17) . .
O3 C8 C9B C10B 0(2) . .
O4 C8 C9B C14B 8(2) . .
O3 C8 C9B C14B 179.9(16) . .
C14B C9B C10B C11B 0.0 . .
C8 C9B C10B C11B 179.7(12) . .
C9B C10B C11B C12B 0.0 . .
C10B C11B C12B C13B 0.0 . .
C10B C11B C12B C17B 179.0(15) . .
C11B C12B C13B C14B 0.0 . .
C17B C12B C13B C14B -179.0(14) . .
C12B C13B C14B C9B 0.0 . .
C10B C9B C14B C13B 0.0 . .
C8 C9B C14B C13B -179.7(12) . .
C4A C5A C15A C16A -27.1(14) . .
C6A C5A C15A C16A 161.6(14) . .
C4A C5A C15A C20A 153.1(15) . .
C6A C5A C15A C20A -18.2(15) . .
C20A C15A C16A C17A 0.0 . .
C5A C15A C16A C17A -179.8(4) . .
C15A C16A C17A C18A 0.0 . .
C15A C16A C17A C12A -179.6(12) . .
C11A C12A C17A C18A -161.3(16) . .
C13A C12A C17A C18A 25.0(17) . .
C11A C12A C17A C16A 18(2) . .
C13A C12A C17A C16A -155.4(14) . .
C16A C17A C18A C19A 0.0 . .
C12A C17A C18A C19A 179.6(12) . .
C17A C18A C19A O5A 179.6(16) . .
C17A C18A C19A C20A 0.0 . .
O5A C19A C20A C15A -179.6(16) . .
C18A C19A C20A C15A 0.0 . .
C16A C15A C20A C19A 0.0 . .
C5A C15A C20A C19A 179.8(4) . .
C18A C19A O5A C21A -143(2) . .
C20A C19A O5A C21A 36(3) . .
C6B C5B C15B C16B -152.0(12) . .
C4B C5B C15B C16B 23.5(14) . .
C6B C5B C15B C20B 28.3(13) . .
C4B C5B C15B C20B -156.2(14) . .
C20B C15B C16B C17B 0.0 . .
C5B C15B C16B C17B -179.7(4) . .
C15B C16B C17B C18B 0.0 . .
C15B C16B C17B C12B -176.9(11) . .
C13B C12B C17B C16B 151.4(12) . .
C11B C12B C17B C16B -27.6(18) . .
C13B C12B C17B C18B -25.6(14) . .
C11B C12B C17B C18B 155.4(14) . .
C16B C17B C18B C19B 0.0 . .
C12B C17B C18B C19B 177.0(11) . .
C17B C18B C19B O5B -178.4(15) . .
C17B C18B C19B C20B 0.0 . .
O5B C19B C20B C15B 178.5(15) . .
C18B C19B C20B C15B 0.0 . .
C16B C15B C20B C19B 0.0 . .
C5B C15B C20B C19B 179.7(4) . .
C20B C19B O5B C21B -133(2) . .
C18B C19B O5B C21B 46(3) . .
C19B O5B C21B C22B 140.9(16) . .
C19B O5B C21B C22B 110.3(17) . 11_556
C19B O5B C21B C22B 171.2(15) . 9_556
C19A O5A C21A C22A 145.9(16) . .
C19A O5A C21A C22A 115.9(16) . 9_556
C19A O5A C21A C22A 175.8(15) . 11_556
C22A C22A C21A O5A 106(3) 11_556 .
C22A C22A C21A O5A -105(3) 9_556 .
C22A C22A C21A C22A -149.7(9) 11_556 9_556
C22A C22A C21A C22A 149.7(9) 9_556 11_556
O5B C21B C22B C22B 104(3) . 9_556
C22B C21B C22B C22B -153.4(10) 11_556 9_556
O5B C21B C22B C22B -102(3) . 11_556
C22B C21B C22B C22B 153.4(10) 9_556 11_556
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 -0.004 0.485 0.000 9889 5803 ' '
