#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210776.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_7210776
loop_
_publ_author_name
'Liang, Li-Li'
'Zhao, Yi'
'Zhang, Yun-Qian'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Liu, Jing-Xin'
_publ_section_title
;
 Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide
 cations
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3943
_journal_paper_doi               10.1039/c3ce40147b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H58 Cl5 N14 O25.5 Tb Zn'
_chemical_formula_weight         1316.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.690(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.375(2)
_cell_length_b                   18.8405(17)
_cell_length_c                   20.0249(18)
_cell_measurement_temperature    223(2)
_cell_volume                     9625.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43254
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.6163
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1018P)²+20.9351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                7734
_reflns_number_total             9335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p9
_cod_original_cell_volume        9625.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H58 Cl5 N14 O25.50 Tb Zn'
_cod_database_code               7210776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.071970(6) 0.785860(9) 0.494681(8) 0.02613(5) Uani 1 1 d .
Zn1 Zn -0.36494(3) 1.04842(4) 0.68714(5) 0.0642(2) Uani 0.77 1 d P
Zn1' Zn -0.36596(12) 1.04865(15) 0.73250(18) 0.0736(9) Uani 0.23 1 d P
Cl1 Cl -0.37913(18) 1.0257(2) 0.5743(2) 0.2108(16) Uani 1 1 d U
Cl2 Cl -0.44271(7) 1.05624(10) 0.7126(2) 0.2246(17) Uani 1 1 d .
Cl3 Cl -0.31551(6) 0.96493(7) 0.75457(10) 0.0927(5) Uani 1 1 d .
Cl4 Cl -0.32548(4) 1.15380(6) 0.70293(6) 0.0481(3) Uani 1 1 d .
Cl5 Cl 0.0000 0.83166(10) 0.2500 0.0890(8) Uani 1 2 d SU
Cl5' Cl -0.22436(10) 1.27745(15) 0.85644(16) 0.0739(7) Uani 0.50 1 d PU
O1W O 0.15262(12) 0.7393(2) 0.56385(15) 0.0571(9) Uani 1 1 d .
O2W O 0.03760(12) 0.86724(15) 0.40273(14) 0.0442(8) Uani 1 1 d .
O3W O -0.01567(10) 0.80055(17) 0.49487(14) 0.0433(8) Uani 1 1 d .
O4W O 0.11335(12) 0.89597(15) 0.52098(13) 0.0439(7) Uani 1 1 d .
O5W O 0.05454(13) 0.67134(16) 0.53811(15) 0.0508(8) Uani 1 1 d .
O1 O 0.07057(10) 1.18495(14) 0.11039(12) 0.0327(6) Uani 1 1 d .
O2 O 0.13660(15) 1.01936(16) 0.13121(14) 0.0563(9) Uani 1 1 d .
O3 O -0.02618(10) 0.71512(12) 0.09857(13) 0.0309(6) Uani 1 1 d .
O4 O 0.13330(10) 0.78191(13) 0.42817(13) 0.0341(6) Uani 1 1 d .
O5 O 0.09304(10) 0.81870(15) 0.12030(13) 0.0393(7) Uani 1 1 d .
O6 O -0.05719(10) 1.14990(14) 0.09412(13) 0.0373(6) Uani 1 1 d .
O7 O 0.14639(11) 0.98839(15) 0.43463(13) 0.0430(7) Uani 1 1 d .
N1 N 0.13362(12) 0.71636(15) 0.33117(15) 0.0292(7) Uani 1 1 d .
N2 N 0.17286(11) 1.07602(16) 0.23460(15) 0.0310(7) Uani 1 1 d .
N3 N -0.05243(11) 0.65166(15) 0.18231(14) 0.0279(7) Uani 1 1 d .
N4 N 0.03178(11) 0.66532(15) 0.19264(14) 0.0272(7) Uani 1 1 d .
N5 N 0.04889(11) 1.24494(16) 0.20035(14) 0.0265(7) Uani 1 1 d .
N6 N 0.16850(11) 1.06123(16) 0.35344(14) 0.0306(7) Uani 1 1 d .
N7 N 0.17235(11) 0.82080(16) 0.34389(14) 0.0280(7) Uani 1 1 d .
N8 N 0.15790(11) 0.83370(16) 0.22006(14) 0.0277(7) Uani 1 1 d .
N9 N 0.18737(11) 0.94650(16) 0.35319(14) 0.0295(7) Uani 1 1 d .
N10 N 0.12300(11) 1.18490(16) 0.22225(14) 0.0270(7) Uani 1 1 d .
N11 N -0.04500(11) 1.23513(16) 0.17924(14) 0.0276(7) Uani 1 1 d .
N12 N -0.11640(11) 1.16842(16) 0.15923(14) 0.0285(7) Uani 1 1 d .
N13 N 0.11129(11) 0.73379(16) 0.20653(15) 0.0286(7) Uani 1 1 d .
N14 N 0.17798(12) 0.95865(16) 0.22989(15) 0.0307(7) Uani 1 1 d .
C1 C 0.16759(14) 1.1474(2) 0.20925(19) 0.0323(9) Uani 1 1 d .
H1A H 0.1642 1.1466 0.1594 0.039 Uiso 1 1 calc R
H1B H 0.1996 1.1737 0.2309 0.039 Uiso 1 1 calc R
C2 C 0.15884(14) 1.1278(2) 0.38379(18) 0.0313(9) Uani 1 1 d .
H2A H 0.1909 1.1564 0.3931 0.038 Uiso 1 1 calc R
H2B H 0.1507 1.1182 0.4281 0.038 Uiso 1 1 calc R
C3 C 0.20087(14) 1.05655(19) 0.30440(18) 0.0296(8) Uani 1 1 d .
H3A H 0.2345 1.0822 0.3204 0.036 Uiso 1 1 calc R
C4 C 0.14490(13) 0.77372(19) 0.37238(18) 0.0280(8) Uani 1 1 d .
C5 C 0.15273(13) 0.72226(19) 0.27034(18) 0.0271(8) Uani 1 1 d .
H5A H 0.1758 0.6821 0.2659 0.033 Uiso 1 1 calc R
C6 C -0.07129(13) 1.1811(2) 0.14023(17) 0.0289(8) Uani 1 1 d .
C7 C 0.07952(13) 1.20284(17) 0.17195(18) 0.0253(8) Uani 1 1 d .
C8 C -0.01596(13) 0.68127(18) 0.15350(16) 0.0253(8) Uani 1 1 d .
C9 C 0.11785(13) 0.79742(19) 0.17649(19) 0.0296(9) Uani 1 1 d .
C10 C 0.07904(13) 0.6788(2) 0.16954(17) 0.0309(9) Uani 1 1 d .
H10A H 0.0996 0.6349 0.1742 0.037 Uiso 1 1 calc R
H10B H 0.0689 0.6913 0.1205 0.037 Uiso 1 1 calc R
C11 C -0.00160(13) 1.27180(19) 0.16313(18) 0.0276(8) Uani 1 1 d .
H11A H -0.0037 1.3223 0.1738 0.033 Uiso 1 1 calc R
H11B H -0.0046 1.2677 0.1135 0.033 Uiso 1 1 calc R
C12 C 0.07270(13) 1.26205(19) 0.27266(17) 0.0265(8) Uani 1 1 d .
H12A H 0.0800 1.3135 0.2793 0.032 Uiso 1 1 calc R
C13 C 0.02949(13) 0.62088(18) 0.25159(18) 0.0278(8) Uani 1 1 d .
H13A H 0.0429 0.5724 0.2475 0.033 Uiso 1 1 calc R
C14 C 0.18232(13) 0.79306(18) 0.28044(18) 0.0271(8) Uani 1 1 d .
H14A H 0.2203 0.7863 0.2848 0.033 Uiso 1 1 calc R
C15 C -0.10808(13) 0.65408(19) 0.15011(18) 0.0280(8) Uani 1 1 d .
H15A H -0.1246 0.6116 0.1634 0.034 Uiso 1 1 calc R
H15B H -0.1135 0.6532 0.0999 0.034 Uiso 1 1 calc R
C16 C 0.20172(14) 0.87772(19) 0.38307(18) 0.0310(9) Uani 1 1 d .
H16A H 0.2391 0.8698 0.3870 0.037 Uiso 1 1 calc R
H16B H 0.1964 0.8770 0.4298 0.037 Uiso 1 1 calc R
C17 C 0.20846(12) 0.97528(19) 0.29918(17) 0.0270(8) Uani 1 1 d .
H17A H 0.2459 0.9627 0.3059 0.032 Uiso 1 1 calc R
C18 C 0.16497(13) 0.9977(2) 0.38442(17) 0.0303(8) Uani 1 1 d .
C19 C 0.18410(14) 0.89296(19) 0.19607(19) 0.0327(9) Uani 1 1 d .
H19A H 0.2215 0.8822 0.2044 0.039 Uiso 1 1 calc R
H19B H 0.1698 0.8986 0.1462 0.039 Uiso 1 1 calc R
C20 C 0.12415(14) 1.21765(18) 0.28819(18) 0.0264(8) Uani 1 1 d .
H20A H 0.1556 1.2476 0.3051 0.032 Uiso 1 1 calc R
C21 C 0.16006(16) 1.0183(2) 0.19190(19) 0.0364(9) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
O3W Tb1 O4W 107.49(11) . .
O3W Tb1 O4 146.44(9) . .
O4W Tb1 O4 78.84(9) . .
O3W Tb1 O3 76.09(9) . 2
O4W Tb1 O3 142.53(9) . 2
O4 Tb1 O3 79.69(9) . 2
O3W Tb1 O1 73.25(9) . 6_576
O4W Tb1 O1 72.48(9) . 6_576
O4 Tb1 O1 137.81(9) . 6_576
O3 Tb1 O1 139.96(9) 2 6_576
O3W Tb1 O2W 75.07(11) . .
O4W Tb1 O2W 70.67(9) . .
O4 Tb1 O2W 76.36(10) . .
O3 Tb1 O2W 74.63(9) 2 .
O1 Tb1 O2W 120.19(9) 6_576 .
O3W Tb1 O1W 141.27(10) . .
O4W Tb1 O1W 84.21(12) . .
O4 Tb1 O1W 71.14(10) . .
O3 Tb1 O1W 116.91(11) 2 .
O1 Tb1 O1W 75.70(10) 6_576 .
O2W Tb1 O1W 142.10(11) . .
O3W Tb1 O5W 79.97(11) . .
O4W Tb1 O5W 146.26(9) . .
O4 Tb1 O5W 113.49(10) . .
O3 Tb1 O5W 71.00(9) 2 .
O1 Tb1 O5W 78.77(10) 6_576 .
O2W Tb1 O5W 141.36(10) . .
O1W Tb1 O5W 71.71(12) . .
Zn1' Zn1 Cl4 89.2(2) . .
Zn1' Zn1 Cl1 164.6(2) . .
Cl4 Zn1 Cl1 105.46(12) . .
Zn1' Zn1 Cl2 61.0(2) . .
Cl4 Zn1 Cl2 109.33(7) . .
Cl1 Zn1 Cl2 108.34(17) . .
Zn1' Zn1 Cl3 64.40(19) . .
Cl4 Zn1 Cl3 110.96(6) . .
Cl1 Zn1 Cl3 113.20(12) . .
Cl2 Zn1 Cl3 109.42(10) . .
Zn1 Zn1' Cl2 95.0(3) . .
Zn1 Zn1' Cl3 91.7(2) . .
Cl2 Zn1' Cl3 133.00(16) . .
Zn1 Zn1' Cl4 68.37(18) . .
Cl2 Zn1' Cl4 112.97(14) . .
Cl3 Zn1' Cl4 112.72(15) . .
Zn1' Cl2 Zn1 24.02(11) . .
Zn1' Cl3 Zn1 23.89(10) . .
Zn1 Cl4 Zn1' 22.47(9) . .
C7 O1 Tb1 148.6(2) . 6_575
C8 O3 Tb1 160.7(2) . 2
C4 O4 Tb1 151.6(2) . .
C4 N1 C5 112.8(3) . .
C4 N1 C15 122.4(3) . 2
C5 N1 C15 124.6(3) . 2
C21 N2 C1 122.5(3) . .
C21 N2 C3 112.6(3) . .
C1 N2 C3 123.9(3) . .
C8 N3 C13 112.3(3) . 2
C8 N3 C15 123.0(3) . .
C13 N3 C15 124.6(3) 2 .
C8 N4 C10 121.9(3) . .
C8 N4 C13 112.1(3) . .
C10 N4 C13 124.7(3) . .
C7 N5 C11 123.9(3) . .
C7 N5 C12 113.1(3) . .
C11 N5 C12 122.9(3) . .
C18 N6 C2 122.1(3) . .
C18 N6 C3 111.9(3) . .
C2 N6 C3 122.1(3) . .
C4 N7 C16 122.0(3) . .
C4 N7 C14 111.4(3) . .
C16 N7 C14 123.6(3) . .
C9 N8 C14 112.2(3) . .
C9 N8 C19 121.7(3) . .
C14 N8 C19 122.4(3) . .
C18 N9 C16 123.1(3) . .
C18 N9 C17 111.9(3) . .
C16 N9 C17 122.7(3) . .
C7 N10 C20 112.7(3) . .
C7 N10 C1 123.8(3) . .
C20 N10 C1 122.7(3) . .
C6 N11 C12 112.1(3) . 2
C6 N11 C11 123.2(3) . .
C12 N11 C11 123.1(3) 2 .
C6 N12 C2 121.8(3) . 2
C6 N12 C20 112.6(3) . 2
C2 N12 C20 122.6(3) 2 2
C9 N13 C10 122.2(3) . .
C9 N13 C5 111.2(3) . .
C10 N13 C5 123.9(3) . .
C21 N14 C19 120.5(3) . .
C21 N14 C17 112.5(3) . .
C19 N14 C17 122.3(3) . .
N2 C1 N10 113.8(3) . .
N2 C1 H1A 108.8 . .
N10 C1 H1A 108.8 . .
N2 C1 H1B 108.8 . .
N10 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N6 C2 N12 113.7(3) . 2
N6 C2 H2A 108.8 . .
N12 C2 H2A 108.8 2 .
N6 C2 H2B 108.8 . .
N12 C2 H2B 108.8 2 .
H2A C2 H2B 107.7 . .
N2 C3 N6 113.0(3) . .
N2 C3 C17 103.1(3) . .
N6 C3 C17 102.3(3) . .
N2 C3 H3A 112.5 . .
N6 C3 H3A 112.5 . .
C17 C3 H3A 112.5 . .
O4 C4 N1 125.8(3) . .
O4 C4 N7 125.2(3) . .
N1 C4 N7 109.0(3) . .
N1 C5 N13 113.9(3) . .
N1 C5 C14 103.4(3) . .
N13 C5 C14 103.1(3) . .
N1 C5 H5A 111.9 . .
N13 C5 H5A 111.9 . .
C14 C5 H5A 111.9 . .
O6 C6 N12 125.4(3) . .
O6 C6 N11 125.6(3) . .
N12 C6 N11 109.0(3) . .
O1 C7 N5 126.3(3) . .
O1 C7 N10 125.4(3) . .
N5 C7 N10 108.3(3) . .
O3 C8 N4 126.6(3) . .
O3 C8 N3 124.7(3) . .
N4 C8 N3 108.7(3) . .
O5 C9 N8 124.9(3) . .
O5 C9 N13 126.5(3) . .
N8 C9 N13 108.6(3) . .
N13 C10 N4 114.1(3) . .
N13 C10 H10A 108.7 . .
N4 C10 H10A 108.7 . .
N13 C10 H10B 108.7 . .
N4 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N11 C11 N5 113.4(3) . .
N11 C11 H11A 108.9 . .
N5 C11 H11A 108.9 . .
N11 C11 H11B 108.9 . .
N5 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N11 C12 N5 114.9(3) 2 .
N11 C12 C20 104.0(3) 2 .
N5 C12 C20 102.3(3) . .
N11 C12 H12A 111.7 2 .
N5 C12 H12A 111.7 . .
C20 C12 H12A 111.7 . .
N3 C13 N4 114.9(3) 2 .
N3 C13 C13 102.9(3) 2 2
N4 C13 C13 102.4(3) . 2
N3 C13 H13A 112.0 2 .
N4 C13 H13A 112.0 . .
C13 C13 H13A 112.0 2 .
N8 C14 N7 113.6(3) . .
N8 C14 C5 104.4(3) . .
N7 C14 C5 103.2(3) . .
N8 C14 H14A 111.7 . .
N7 C14 H14A 111.7 . .
C5 C14 H14A 111.7 . .
N3 C15 N1 113.3(3) . 2
N3 C15 H15A 108.9 . .
N1 C15 H15A 108.9 2 .
N3 C15 H15B 108.9 . .
N1 C15 H15B 108.9 2 .
H15A C15 H15B 107.7 . .
N7 C16 N9 113.4(3) . .
N7 C16 H16A 108.9 . .
N9 C16 H16A 108.9 . .
N7 C16 H16B 108.9 . .
N9 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
N9 C17 N14 114.2(3) . .
N9 C17 C3 103.9(3) . .
N14 C17 C3 103.2(3) . .
N9 C17 H17A 111.7 . .
N14 C17 H17A 111.7 . .
C3 C17 H17A 111.7 . .
O7 C18 N6 125.5(3) . .
O7 C18 N9 125.4(3) . .
N6 C18 N9 109.0(3) . .
N14 C19 N8 112.6(3) . .
N14 C19 H19A 109.1 . .
N8 C19 H19A 109.1 . .
N14 C19 H19B 109.1 . .
N8 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
N10 C20 N12 114.4(3) . 2
N10 C20 C12 103.3(3) . .
N12 C20 C12 102.2(3) 2 .
N10 C20 H20A 112.0 . .
N12 C20 H20A 112.0 2 .
C12 C20 H20A 112.0 . .
O2 C21 N2 126.4(4) . .
O2 C21 N14 125.7(4) . .
N2 C21 N14 107.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3W 2.329(3) .
Tb1 O4W 2.341(3) .
Tb1 O4 2.343(3) .
Tb1 O3 2.362(2) 2
Tb1 O1 2.391(2) 6_576
Tb1 O2W 2.391(3) .
Tb1 O1W 2.391(3) .
Tb1 O5W 2.414(3) .
Zn1 Zn1' 0.915(4) .
Zn1 Cl4 2.2266(13) .
Zn1 Cl1 2.237(4) .
Zn1 Cl2 2.241(3) .
Zn1 Cl3 2.2595(17) .
Zn1' Cl2 1.967(4) .
Zn1' Cl3 2.039(3) .
Zn1' Cl4 2.395(3) .
O1 C7 1.241(4) .
O1 Tb1 2.391(2) 6_575
O2 C21 1.216(5) .
O3 C8 1.241(4) .
O3 Tb1 2.362(2) 2
O4 C4 1.241(5) .
O5 C9 1.217(4) .
O6 C6 1.229(4) .
O7 C18 1.237(5) .
N1 C4 1.346(5) .
N1 C5 1.436(5) .
N1 C15 1.449(5) 2
N2 C21 1.371(5) .
N2 C1 1.432(5) .
N2 C3 1.453(4) .
N3 C8 1.361(4) .
N3 C13 1.431(4) 2
N3 C15 1.447(4) .
N4 C8 1.338(4) .
N4 C10 1.458(5) .
N4 C13 1.461(5) .
N5 C7 1.356(5) .
N5 C11 1.443(4) .
N5 C12 1.461(4) .
N6 C18 1.362(5) .
N6 C2 1.445(5) .
N6 C3 1.458(5) .
N7 C4 1.359(5) .
N7 C16 1.434(5) .
N7 C14 1.458(5) .
N8 C9 1.370(4) .
N8 C14 1.438(4) .
N8 C19 1.457(5) .
N9 C18 1.363(5) .
N9 C16 1.437(5) .
N9 C17 1.442(5) .
N10 C7 1.363(4) .
N10 C20 1.451(4) .
N10 C1 1.451(5) .
N11 C6 1.361(5) .
N11 C12 1.441(5) 2
N11 C11 1.442(5) .
N12 C6 1.359(5) .
N12 C2 1.446(4) 2
N12 C20 1.456(4) 2
N13 C9 1.372(5) .
N13 C10 1.424(5) .
N13 C5 1.472(4) .
N14 C21 1.373(5) .
N14 C19 1.439(5) .
N14 C17 1.451(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 N12 1.446(4) 2
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C17 1.551(5) .
C3 H3A 0.9900 .
C5 C14 1.533(5) .
C5 H5A 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.441(5) 2
C12 C20 1.557(5) .
C12 H12A 0.9900 .
C13 N3 1.431(4) 2
C13 C13 1.541(7) 2
C13 H13A 0.9900 .
C14 H14A 0.9900 .
C15 N1 1.449(5) 2
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 H17A 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 N12 1.456(4) 2
C20 H20A 0.9900 .
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 -0.003 -0.010 0.000 1183 403 ' '
2 0.009 0.001 0.500 1183 403 ' '
3 0.500 0.000 0.256 477 139 ' '
4 0.000 0.500 0.261 477 139 ' '
