#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:11:43 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177761 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224021.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_7224021
loop_
_publ_author_name
'Li, Yun'
'Wang, Ning'
'Huang, Jie-Yi'
'Zhang, Fei-Hua'
'Xiong, Yan-Ju'
'Cheng, Qian'
'Fang, Jie-Fang'
'Zhu, Fei-Fei'
'Long, Yi'
'Yue, Shan-Tang'
_publ_section_title
;
 KI-induced synthesis of highly connected 3D KI--LnIIIheterobimetallic
 MOFs: temperature-dependent structure and physical properties
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1570
_journal_paper_doi               10.1039/C6CE00006A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H18 K O11 Tb, 4H2O'
_chemical_formula_sum            'C28 H26 K O15 Tb'
_chemical_formula_weight         800.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.513(2)
_cell_length_b                   15.513(2)
_cell_length_c                   26.445(4)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.41
_cell_volume                     6364.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31247
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.047
_refine_diff_density_min         -4.281
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                1847
_reflns_number_total             3669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00006a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224021--7224024.cif.'
_cod_original_cell_volume        6364.1(19)
_cod_database_code               7224021
_audit_block_doi                 10.5517/cc1jqk71
_shelx_shelxl_version_number     2014/7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4521(7) 0.5590(7) 0.6820(3) 0.066(2) Uani 1 1 d .
C2 C 0.4576(6) 0.6246(6) 0.6401(3) 0.072(3) Uani 1 1 d .
C3 C 0.5249(7) 0.6228(7) 0.6069(3) 0.088(3) Uani 1 1 d .
H3 H 0.5678 0.5813 0.6096 0.105 Uiso 1 1 calc R
C4 C 0.5278(9) 0.6856(7) 0.5680(3) 0.101(4) Uani 1 1 d .
H4 H 0.5739 0.6864 0.5455 0.121 Uiso 1 1 calc R
C5 C 0.4616(10) 0.7467(6) 0.5631(3) 0.092(4) Uani 1 1 d .
C6 C 0.3911(10) 0.7461(6) 0.5946(4) 0.099(4) Uani 1 1 d .
H6 H 0.3465 0.7857 0.5909 0.119 Uiso 1 1 calc R
C7 C 0.3895(8) 0.6819(8) 0.6332(3) 0.114(4) Uani 1 1 d .
H7 H 0.3418 0.6783 0.6544 0.137 Uiso 1 1 calc R
C8 C 0.4892(6) 0.7940(7) 0.4790(3) 0.077(3) Uani 1 1 d .
C9 C 0.4594(7) 0.7214(7) 0.4551(3) 0.073(2) Uani 1 1 d .
H9 H 0.4257 0.6817 0.4725 0.087 Uiso 1 1 calc R
C10 C 0.4805(6) 0.7075(7) 0.4039(2) 0.069(2) Uani 1 1 d .
H10 H 0.4604 0.6588 0.3871 0.083 Uiso 1 1 calc R
C11 C 0.5319(7) 0.7679(6) 0.3785(2) 0.062(2) Uani 1 1 d .
C12 C 0.5587(6) 0.8390(6) 0.4034(2) 0.074(3) Uani 1 1 d .
H12 H 0.5924 0.8794 0.3865 0.089 Uiso 1 1 calc R
C13 C 0.5370(7) 0.8533(6) 0.4540(2) 0.083(3) Uani 1 1 d .
H13 H 0.5553 0.9031 0.4703 0.099 Uiso 1 1 calc R
C14 C 0.5557(6) 0.7511(6) 0.3241(3) 0.061(3) Uani 1 1 d .
Tb1 Tb 0.42446(3) 0.42446(3) 0.7500 0.0620(3) Uani 1 2 d S
K1 K 0.7500 0.7500 0.2500 0.0557(17) Uani 0.80 8 d SP
O1 O 0.3886(4) 0.5640(4) 0.71310(19) 0.0811(19) Uani 1 1 d .
O2 O 0.5078(5) 0.5017(5) 0.6850(2) 0.091(2) Uani 1 1 d .
O3 O 0.4657(5) 0.8135(4) 0.52827(18) 0.102(2) Uani 1 1 d .
O4 O 0.5270(4) 0.6870(4) 0.30232(16) 0.0679(17) Uani 1 1 d .
O5 O 0.6057(4) 0.8070(4) 0.30351(15) 0.0682(16) Uani 1 1 d .
K2 K 0.2500 0.6295(5) 0.7500 0.137(2) Uani 0.80 2 d SP
O2W O 0.948(3) 0.787(4) 0.7635(15) 0.54(3) Uani 1 1 d DU
O1W O 0.101(5) 0.7500 0.7500 0.54(4) Uani 1 2 d S
O3W O 0.7500 0.7500 0.395(13) 1.0(2) Uani 1 4 d S
H4W H 0.903(3) 0.7500 0.7500 1.565 Uiso 1 2 d SD
H3W H 0.992(3) 0.7500 0.7500 1.565 Uiso 1 2 d SD
O4W O 0.7500 0.7500 0.688(3) 1.4(4) Uani 1 4 d S
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'
K K 0.2009 0.2494 '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
O2 C1 O1 122.2(7) . .
O2 C1 C2 119.5(8) . .
O1 C1 C2 118.3(9) . .
C3 C2 C7 120.6(8) . .
C3 C2 C1 120.3(9) . .
C7 C2 C1 118.9(8) . .
C2 C3 C4 118.5(10) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C3 C4 C5 120.5(10) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.8 . .
C6 C5 O3 116.3(11) . .
C6 C5 C4 121.5(8) . .
O3 C5 C4 122.0(10) . .
C5 C6 C7 116.8(11) . .
C5 C6 H6 121.5 . .
C7 C6 H6 121.6 . .
C2 C7 C6 121.8(10) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.0 . .
C13 C8 C9 121.2(7) . .
C13 C8 O3 117.0(8) . .
C9 C8 O3 121.6(8) . .
C8 C9 C10 119.3(8) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.4 . .
C11 C10 C9 119.3(9) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.3 . .
C12 C11 C10 119.2(7) . .
C12 C11 C14 122.0(7) . .
C10 C11 C14 118.7(8) . .
C11 C12 C13 121.5(8) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.3 . .
C8 C13 C12 119.4(9) . .
C8 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
O4 C14 O5 124.4(7) . .
O4 C14 C11 119.7(7) . .
O5 C14 C11 115.9(8) . .
O4 C14 K2 55.6(4) . 12_666
O5 C14 K2 105.3(5) . 12_666
C11 C14 K2 109.7(6) . 12_666
O4 Tb1 O4 145.7(3) 9_666 15_666
O4 Tb1 O5 75.34(19) 9_666 11_566
O4 Tb1 O5 81.2(2) 15_666 11_566
O4 Tb1 O5 81.2(2) 9_666 14_656
O4 Tb1 O5 75.34(19) 15_666 14_656
O5 Tb1 O5 93.1(3) 11_566 14_656
O4 Tb1 O1 77.4(2) 9_666 7_556
O4 Tb1 O1 119.54(18) 15_666 7_556
O5 Tb1 O1 151.9(2) 11_566 7_556
O5 Tb1 O1 76.1(2) 14_656 7_556
O4 Tb1 O1 119.54(18) 9_666 .
O4 Tb1 O1 77.4(2) 15_666 .
O5 Tb1 O1 76.1(2) 11_566 .
O5 Tb1 O1 151.9(2) 14_656 .
O1 Tb1 O1 124.4(3) 7_556 .
O4 Tb1 O2 130.1(2) 9_666 7_556
O4 Tb1 O2 77.2(2) 15_666 7_556
O5 Tb1 O2 154.2(2) 11_566 7_556
O5 Tb1 O2 94.8(2) 14_656 7_556
O1 Tb1 O2 53.8(2) 7_556 7_556
O1 Tb1 O2 85.6(2) . 7_556
O4 Tb1 O2 77.2(2) 9_666 .
O4 Tb1 O2 130.1(2) 15_666 .
O5 Tb1 O2 94.8(2) 11_566 .
O5 Tb1 O2 154.2(2) 14_656 .
O1 Tb1 O2 85.6(2) 7_556 .
O1 Tb1 O2 53.8(2) . .
O2 Tb1 O2 88.6(4) 7_556 .
O4 Tb1 C1 104.7(3) 9_666 7_556
O4 Tb1 C1 97.0(3) 15_666 7_556
O5 Tb1 C1 176.1(2) 11_566 7_556
O5 Tb1 C1 83.1(2) 14_656 7_556
O1 Tb1 C1 27.4(3) 7_556 7_556
O1 Tb1 C1 107.0(3) . 7_556
O2 Tb1 C1 26.5(2) 7_556 7_556
O2 Tb1 C1 89.0(3) . 7_556
O4 Tb1 K1 72.85(16) 9_666 9_666
O4 Tb1 K1 72.85(16) 15_666 9_666
O5 Tb1 K1 46.55(14) 11_566 9_666
O5 Tb1 K1 46.55(14) 14_656 9_666
O1 Tb1 K1 117.80(16) 7_556 9_666
O1 Tb1 K1 117.80(16) . 9_666
O2 Tb1 K1 135.69(19) 7_556 9_666
O2 Tb1 K1 135.69(19) . 9_666
C1 Tb1 K1 129.64(19) 7_556 9_666
O4 Tb1 K2 43.59(14) 9_666 4
O4 Tb1 K2 140.51(13) 15_666 4
O5 Tb1 K2 117.44(17) 11_566 4
O5 Tb1 K2 69.49(17) 14_656 4
O1 Tb1 K2 34.53(15) 7_556 4
O1 Tb1 K2 138.50(17) . 4
O2 Tb1 K2 88.27(18) 7_556 4
O2 Tb1 K2 85.13(18) . 4
C1 Tb1 K2 61.9(2) 7_556 4
K1 Tb1 K2 94.61(7) 9_666 4
O5 K1 O5 139.9(3) 4_565 6_565
O5 K1 O5 73.4(2) 4_565 8_665
O5 K1 O5 75.12(9) 6_565 8_665
O5 K1 O5 75.4(2) 4_565 5_655
O5 K1 O5 119.1(2) 6_565 5_655
O5 K1 O5 75.12(9) 8_665 5_655
O5 K1 O5 75.12(9) 4_565 2_665
O5 K1 O5 143.1(3) 6_565 2_665
O5 K1 O5 139.9(3) 8_665 2_665
O5 K1 O5 73.4(2) 5_655 2_665
O5 K1 O5 75.12(9) 4_565 .
O5 K1 O5 73.4(2) 6_565 .
O5 K1 O5 75.4(2) 8_665 .
O5 K1 O5 143.1(3) 5_655 .
O5 K1 O5 119.1(2) 2_665 .
O5 K1 O5 143.1(3) 4_565 7
O5 K1 O5 75.12(9) 6_565 7
O5 K1 O5 119.1(2) 8_665 7
O5 K1 O5 75.12(9) 5_655 7
O5 K1 O5 75.4(2) 2_665 7
O5 K1 O5 139.9(3) . 7
O5 K1 O5 119.1(2) 4_565 3_655
O5 K1 O5 75.4(2) 6_565 3_655
O5 K1 O5 143.1(3) 8_665 3_655
O5 K1 O5 139.9(3) 5_655 3_655
O5 K1 O5 75.12(9) 2_665 3_655
O5 K1 O5 75.12(9) . 3_655
O5 K1 O5 73.4(2) 7 3_655
O5 K1 Tb1 37.72(10) 4_565 10_666
O5 K1 Tb1 142.28(10) 6_565 10_666
O5 K1 Tb1 69.94(13) 8_665 10_666
O5 K1 Tb1 37.72(10) 5_655 10_666
O5 K1 Tb1 69.94(13) 2_665 10_666
O5 K1 Tb1 110.06(13) . 10_666
O5 K1 Tb1 110.06(13) 7 10_666
O5 K1 Tb1 142.28(10) 3_655 10_666
O5 K1 Tb1 142.28(10) 4_565 9_666
O5 K1 Tb1 37.72(10) 6_565 9_666
O5 K1 Tb1 110.06(13) 8_665 9_666
O5 K1 Tb1 142.28(10) 5_655 9_666
O5 K1 Tb1 110.06(13) 2_665 9_666
O5 K1 Tb1 69.94(13) . 9_666
O5 K1 Tb1 69.94(13) 7 9_666
O5 K1 Tb1 37.72(10) 3_655 9_666
Tb1 K1 Tb1 180.0 10_666 9_666
O5 K1 Tb1 69.94(13) 4_565 12_666
O5 K1 Tb1 69.94(13) 6_565 12_666
O5 K1 Tb1 37.72(10) 8_665 12_666
O5 K1 Tb1 110.06(13) 5_655 12_666
O5 K1 Tb1 142.28(10) 2_665 12_666
O5 K1 Tb1 37.72(10) . 12_666
O5 K1 Tb1 142.28(10) 7 12_666
O5 K1 Tb1 110.06(13) 3_655 12_666
Tb1 K1 Tb1 90.0 10_666 12_666
Tb1 K1 Tb1 90.0 9_666 12_666
O5 K1 Tb1 110.06(13) 4_565 11_666
O5 K1 Tb1 110.06(13) 6_565 11_666
O5 K1 Tb1 142.28(10) 8_665 11_666
O5 K1 Tb1 69.94(13) 5_655 11_666
O5 K1 Tb1 37.72(10) 2_665 11_666
O5 K1 Tb1 142.28(10) . 11_666
O5 K1 Tb1 37.72(10) 7 11_666
O5 K1 Tb1 69.94(13) 3_655 11_666
Tb1 K1 Tb1 90.0 10_666 11_666
Tb1 K1 Tb1 90.0 9_666 11_666
Tb1 K1 Tb1 180.0 12_666 11_666
C1 O1 Tb1 91.6(6) . .
C1 O1 K2 155.2(6) . .
Tb1 O1 K2 112.9(3) . .
C1 O2 Tb1 91.6(5) . .
C8 O3 C5 118.2(7) . .
C14 O4 Tb1 139.2(6) . 9_666
C14 O4 K2 104.4(5) . 12_666
Tb1 O4 K2 103.39(18) 9_666 12_666
C14 O5 Tb1 131.1(6) . 12_666
C14 O5 K1 119.0(5) . .
Tb1 O5 K1 95.72(16) 12_666 .
O1 K2 O1 133.4(4) . 5_556
O1 K2 O1W 66.2(8) . 2_565
O1 K2 O1W 154.0(5) 5_556 2_565
O1 K2 O1W 154.0(5) . .
O1 K2 O1W 66.2(8) 5_556 .
O1W K2 O1W 102.2(17) 2_565 .
O1 K2 O4 77.0(2) . 11_566
O1 K2 O4 65.0(2) 5_556 11_566
O1W K2 O4 140.5(6) 2_565 11_566
O1W K2 O4 105.0(8) . 11_566
O1 K2 O4 65.0(2) . 15_666
O1 K2 O4 77.0(2) 5_556 15_666
O1W K2 O4 105.0(8) 2_565 15_666
O1W K2 O4 140.5(6) . 15_666
O4 K2 O4 69.8(3) 11_566 15_666
O1 K2 C14 57.0(2) . 11_566
O1 K2 C14 83.8(3) 5_556 11_566
O1W K2 C14 121.0(7) 2_565 11_566
O1W K2 C14 121.5(7) . 11_566
O4 K2 C14 20.09(17) 11_566 11_566
O4 K2 C14 65.4(2) 15_666 11_566
O1 K2 C14 83.8(3) . 15_666
O1 K2 C14 57.0(2) 5_556 15_666
O1W K2 C14 121.5(7) 2_565 15_666
O1W K2 C14 121.0(7) . 15_666
O4 K2 C14 65.4(2) 11_566 15_666
O4 K2 C14 20.09(17) 15_666 15_666
C14 K2 C14 68.6(3) 11_566 15_666
O1 K2 K2 113.3(2) . 2_565
O1 K2 K2 113.3(2) 5_556 2_565
O1W K2 K2 51.1(9) 2_565 2_565
O1W K2 K2 51.1(9) . 2_565
O4 K2 K2 145.09(14) 11_566 2_565
O4 K2 K2 145.09(14) 15_666 2_565
C14 K2 K2 145.70(15) 11_566 2_565
C14 K2 K2 145.70(15) 15_666 2_565
O1 K2 Tb1 104.0(3) . 3
O1 K2 Tb1 32.54(15) 5_556 3
O1W K2 Tb1 169.3(9) 2_565 3
O1W K2 Tb1 88.5(9) . 3
O4 K2 Tb1 33.02(12) 11_566 3
O4 K2 Tb1 65.75(18) 15_666 3
C14 K2 Tb1 51.26(17) 11_566 3
C14 K2 Tb1 50.77(16) 15_666 3
K2 K2 Tb1 139.61(7) 2_565 3
H4W O2W H3W 91(3) . .
H4W O2W O2W 45.6(14) . 6_566
H3W O2W O2W 45.6(14) . 6_566
H4W O2W H4W 0(4) . .
H3W O2W H4W 91(3) . .
O2W O2W H4W 45.6(14) 6_566 .
H4W O2W H3W 91(3) . .
H3W O2W H3W 0.000(10) . .
O2W O2W H3W 45.6(14) 6_566 .
H4W O2W H3W 91(3) . .
K2 O1W K2 77.8(17) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.243(10) .
C1 O1 1.286(11) .
C1 C2 1.506(10) .
C2 C3 1.364(11) .
C2 C7 1.393(14) .
C3 C4 1.417(11) .
C3 H3 0.9300 .
C4 C5 1.403(16) .
C4 H4 0.9300 .
C5 C6 1.373(18) .
C5 O3 1.389(9) .
C6 C7 1.427(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.355(12) .
C8 C9 1.371(14) .
C8 O3 1.387(8) .
C9 C10 1.411(9) .
C9 H9 0.9300 .
C10 C11 1.401(12) .
C10 H10 0.9300 .
C11 C12 1.352(11) .
C11 C14 1.508(10) .
C12 C13 1.395(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.233(9) .
C14 O5 1.284(10) .
C14 K2 3.477(11) 12_666
Tb1 O4 2.339(6) 9_666
Tb1 O4 2.339(6) 15_666
Tb1 O5 2.354(5) 11_566
Tb1 O5 2.354(5) 14_656
Tb1 O1 2.439(6) 7_556
Tb1 O1 2.439(6) .
Tb1 O2 2.461(7) 7_556
Tb1 O2 2.461(7) .
Tb1 C1 2.789(8) 7_556
Tb1 K1 3.8274(9) 9_666
Tb1 K2 4.176(6) 4
K1 O5 2.793(6) 4_565
K1 O5 2.793(6) 6_565
K1 O5 2.793(6) 8_665
K1 O5 2.793(6) 5_655
K1 O5 2.793(6) 2_665
K1 O5 2.793(6) .
K1 O5 2.793(6) 7
K1 O5 2.793(6) 3_655
K1 Tb1 3.8274(9) 10_666
K1 Tb1 3.8274(9) 9_666
K1 Tb1 3.8274(9) 12_666
K1 Tb1 3.8274(9) 11_666
O1 K2 2.570(7) .
O4 Tb1 2.339(6) 9_666
O4 K2 2.960(9) 12_666
O5 Tb1 2.354(5) 12_666
K2 O1 2.570(7) 5_556
K2 O1W 2.98(6) 2_565
K2 O1W 2.98(6) .
K2 O4 2.960(9) 11_566
K2 O4 2.960(9) 15_666
K2 C14 3.477(11) 11_566
K2 C14 3.477(11) 15_666
K2 K2 3.739(16) 2_565
K2 Tb1 4.176(6) 3
O2W H4W 0.96(2) .
O2W H3W 0.96(2) .
O2W O2W 1.35(6) 6_566
O2W H4W 0.96(2) .
O2W H3W 0.96(2) .
O1W K2 2.98(6) 2_565
