#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:42:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110035.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_7110035
loop_
_publ_author_name
'Yun-Nan Gong'
'Long Jiang'
'Tong-Bu Lu'
_publ_section_title
;
 A highly stable dynamic fluorescent metal-organic framework for selective
 sensing of nitroaromatic explosives
;
_journal_name_full               Chem.Commun.
_journal_page_first              11113
_journal_paper_doi               10.1039/c3cc46530f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C21 H9 O6 Tb1, (H2 O), (C3 H8 O), 5(C4 H10 O)'
_chemical_formula_sum            'C44 H69 O13 Tb'
_chemical_formula_weight         964.91
_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                 114.532(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9498(2)
_cell_length_b                   15.6298(2)
_cell_length_c                   26.8239(2)
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.2683
_cell_measurement_theta_min      3.3885
_cell_volume                     9897.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omiga scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19714
_diffrn_reflns_theta_full        62.99
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    7.489
_exptl_absorpt_correction_T_max  0.2777
_exptl_absorpt_correction_T_min  0.2122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
Five propanol molecules are highly disordered. 
Therefore, the SQUEEZE routine of PLATON was applied.
The final formula was calculated from the TGA combined 
with elemental analysis data.

;
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0696
_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)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                4272
_reflns_number_total             7964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46530f.txt
_cod_data_source_block           1c
_cod_original_cell_volume        9897.41(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110035
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
C1 C 0.1126(3) 0.0675(6) 0.1544(3) 0.061(2) Uani 1 1 d .
C2 C 0.1403(3) 0.0235(6) 0.2061(3) 0.071(3) Uani 1 1 d .
C3 C 0.1216(3) 0.0313(6) 0.2476(3) 0.067(3) Uani 1 1 d .
H3 H 0.0903 0.0678 0.2415 0.081 Uiso 1 1 calc R
C4 C 0.1462(3) -0.0114(6) 0.2972(3) 0.064(2) Uani 1 1 d .
C5 C 0.1940(3) -0.0627(7) 0.3084(3) 0.076(3) Uani 1 1 d .
C6 C 0.2130(4) -0.0714(8) 0.2662(3) 0.103(4) Uani 1 1 d .
H6 H 0.2441 -0.1083 0.2720 0.124 Uiso 1 1 calc R
C7 C 0.1887(4) -0.0290(8) 0.2177(3) 0.107(4) Uani 1 1 d .
H7 H 0.2041 -0.0345 0.1913 0.128 Uiso 1 1 calc R
C8 C 0.0529(3) 0.0110(6) 0.4580(3) 0.061(2) Uani 1 1 d .
C9 C 0.0775(3) 0.0074(6) 0.4166(3) 0.062(2) Uani 1 1 d .
C10 C 0.1247(3) -0.0415(6) 0.4280(3) 0.067(3) Uani 1 1 d .
H10 H 0.1413 -0.0713 0.4618 0.081 Uiso 1 1 calc R
C11 C 0.1493(3) -0.0480(6) 0.3889(3) 0.060(2) Uani 1 1 d .
C12 C 0.1225(3) -0.0055(6) 0.3387(3) 0.064(2) Uani 1 1 d .
C13 C 0.0736(3) 0.0438(7) 0.3289(3) 0.080(3) Uani 1 1 d .
H13 H 0.0549 0.0716 0.2945 0.096 Uiso 1 1 calc R
C14 C 0.0520(3) 0.0527(6) 0.3681(3) 0.073(3) Uani 1 1 d .
H14 H 0.0205 0.0890 0.3618 0.087 Uiso 1 1 calc R
C15 C 0.3485(4) -0.2495(7) 0.4330(4) 0.077(3) Uani 1 1 d .
C16 C 0.2975(3) -0.1956(6) 0.4216(3) 0.068(3) Uani 1 1 d .
C17 C 0.2706(4) -0.1548(6) 0.3729(3) 0.076(3) Uani 1 1 d .
H17 H 0.2858 -0.1590 0.3463 0.091 Uiso 1 1 calc R
C18 C 0.2220(3) -0.1076(6) 0.3606(3) 0.065(2) Uani 1 1 d .
C19 C 0.2002(3) -0.0982(6) 0.4009(3) 0.061(2) Uani 1 1 d .
C20 C 0.2302(4) -0.1391(7) 0.4512(3) 0.081(3) Uani 1 1 d .
H20 H 0.2164 -0.1331 0.4788 0.097 Uiso 1 1 calc R
C21 C 0.2771(3) -0.1861(6) 0.4631(3) 0.069(3) Uani 1 1 d .
H21 H 0.2960 -0.2122 0.4980 0.083 Uiso 1 1 calc R
C22 C 0.0016(6) 0.2011(10) -0.0899(6) 0.146(3) Uani 1 1 d U
H22A H 0.0416 0.1898 -0.0827 0.176 Uiso 1 1 calc R
H22B H -0.0062 0.2620 -0.1006 0.176 Uiso 1 1 calc R
C23 C -0.0365(7) 0.1454(11) -0.1388(6) 0.157(3) Uani 1 1 d U
H23A H -0.0767 0.1621 -0.1509 0.188 Uiso 1 1 calc R
H23B H -0.0326 0.0843 -0.1281 0.188 Uiso 1 1 calc R
C24 C -0.0171(7) 0.1599(11) -0.1859(6) 0.171(4) Uani 1 1 d U
H24A H -0.0465 0.1916 -0.2158 0.257 Uiso 1 1 calc R
H24B H -0.0109 0.1045 -0.1996 0.257 Uiso 1 1 calc R
H24C H 0.0182 0.1928 -0.1720 0.257 Uiso 1 1 calc R
O1 O 0.1260(3) 0.0474(4) 0.1140(2) 0.0745(10) Uani 1 1 d U
O2 O 0.0763(2) 0.1255(4) 0.1473(2) 0.0629(14) Uani 1 1 d U
O3 O 0.0164(2) 0.0678(4) 0.45288(19) 0.0734(18) Uani 1 1 d .
O4 O 0.0729(2) -0.0368(4) 0.4983(2) 0.0738(18) Uani 1 1 d .
O5 O 0.3731(3) -0.2862(5) 0.4766(2) 0.095(2) Uani 1 1 d .
O6 O 0.3688(3) -0.2553(6) 0.3978(2) 0.123(3) Uani 1 1 d .
O7 O -0.0053(4) 0.1879(6) -0.0395(3) 0.131(2) Uani 1 1 d U
H7A H -0.0282 0.1473 -0.0451 0.196 Uiso 1 1 d R
O1W O 0.0075(3) 0.2607(5) 0.0626(3) 0.122(2) Uani 1 1 d DU
H1A H -0.0284 0.2588 0.0462 0.183 Uiso 1 1 d RD
H1B H 0.0171 0.2809 0.0947 0.183 Uiso 1 1 d RD
Tb1 Tb 0.058923(19) 0.14322(4) 0.050970(17) 0.0591(2) Uani 1 1 d DU
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'
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 119.5(7) . .
O2 C1 C2 121.9(6) . .
O1 C1 C2 118.7(7) . .
O2 C1 Tb1 61.0(4) . .
O1 C1 Tb1 58.6(4) . .
C2 C1 Tb1 176.5(6) . .
C3 C2 C7 116.4(7) . .
C3 C2 C1 121.8(7) . .
C7 C2 C1 121.7(6) . .
C4 C3 C2 123.5(7) . .
C4 C3 H3 118.2 . .
C2 C3 H3 118.2 . .
C3 C4 C5 119.7(6) . .
C3 C4 C12 121.6(7) . .
C5 C4 C12 118.7(7) . .
C4 C5 C6 117.0(7) . .
C4 C5 C18 121.6(6) . .
C6 C5 C18 121.3(7) . .
C7 C6 C5 122.7(7) . .
C7 C6 H6 118.6 . .
C5 C6 H6 118.6 . .
C6 C7 C2 120.5(6) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O4 C8 O3 122.8(6) . .
O4 C8 C9 118.3(6) . .
O3 C8 C9 118.6(7) . .
C10 C9 C14 122.0(6) . .
C10 C9 C8 118.3(6) . .
C14 C9 C8 119.6(6) . .
C9 C10 C11 120.3(7) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 118.3(6) . .
C12 C11 C19 120.7(5) . .
C10 C11 C19 121.0(7) . .
C11 C12 C13 119.1(5) . .
C11 C12 C4 119.9(6) . .
C13 C12 C4 121.0(6) . .
C14 C13 C12 121.9(7) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C9 118.3(7) . .
C13 C14 H14 120.8 . .
C9 C14 H14 120.8 . .
O5 C15 O6 117.9(7) . .
O5 C15 C16 122.0(6) . .
O6 C15 C16 120.0(8) . .
O5 C15 Tb1 59.8(4) . 4_545
O6 C15 Tb1 58.3(4) . 4_545
C16 C15 Tb1 176.8(7) . 4_545
C17 C16 C21 119.5(7) . .
C17 C16 C15 121.4(6) . .
C21 C16 C15 119.1(7) . .
C16 C17 C18 122.4(6) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C17 C18 C19 119.1(7) . .
C17 C18 C5 121.9(6) . .
C19 C18 C5 118.9(7) . .
C20 C19 C18 116.7(6) . .
C20 C19 C11 123.3(6) . .
C18 C19 C11 120.0(7) . .
C21 C20 C19 124.4(6) . .
C21 C20 H20 117.8 . .
C19 C20 H20 117.8 . .
C20 C21 C16 117.8(7) . .
C20 C21 H21 121.1 . .
C16 C21 H21 121.1 . .
O7 C22 C23 115.4(12) . .
O7 C22 H22A 108.4 . .
C23 C22 H22A 108.4 . .
O7 C22 H22B 108.4 . .
C23 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C22 C23 C24 107.3(13) . .
C22 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
C22 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C1 O1 Tb1 93.7(5) . .
C1 O2 Tb1 92.2(3) . .
C8 O3 Tb1 166.4(6) . 2
C8 O4 Tb1 148.9(5) . 6_556
C15 O5 Tb1 94.6(4) . 4_545
C15 O6 Tb1 95.2(5) . 4_545
C22 O7 Tb1 132.8(8) . .
C22 O7 H7A 107.0 . .
Tb1 O7 H7A 96.0 . .
Tb1 O1W H1A 117.4 . .
Tb1 O1W H1B 118.4 . .
H1A O1W H1B 109.7 . .
O3 Tb1 O4 87.05(18) 2 6
O3 Tb1 O1W 83.4(3) 2 .
O4 Tb1 O1W 151.8(2) 6 .
O3 Tb1 O1 93.9(2) 2 .
O4 Tb1 O1 74.3(2) 6 .
O1W Tb1 O1 132.7(2) . .
O3 Tb1 O6 146.03(16) 2 4
O4 Tb1 O6 122.8(2) 6 4
O1W Tb1 O6 76.2(3) . 4
O1 Tb1 O6 80.8(3) . 4
O3 Tb1 O7 83.2(3) 2 .
O4 Tb1 O7 79.1(3) 6 .
O1W Tb1 O7 73.5(3) . .
O1 Tb1 O7 153.4(3) . .
O6 Tb1 O7 115.7(3) 4 .
O3 Tb1 O5 161.26(18) 2 4
O4 Tb1 O5 79.8(2) 6 4
O1W Tb1 O5 102.0(3) . 4
O1 Tb1 O5 95.3(2) . 4
O6 Tb1 O5 52.02(17) 4 4
O7 Tb1 O5 81.3(3) . 4
O3 Tb1 O2 76.37(16) 2 .
O4 Tb1 O2 124.0(2) 6 .
O1W Tb1 O2 79.3(2) . .
O1 Tb1 O2 54.48(17) . .
O6 Tb1 O2 73.35(18) 4 .
O7 Tb1 O2 147.6(2) . .
O5 Tb1 O2 122.12(18) 4 .
O3 Tb1 C1 83.6(2) 2 .
O4 Tb1 C1 99.3(2) 6 .
O1W Tb1 C1 105.9(2) . .
O1 Tb1 C1 27.66(19) . .
O6 Tb1 C1 76.3(3) 4 .
O7 Tb1 C1 166.8(3) . .
O5 Tb1 C1 111.5(2) 4 .
O2 Tb1 C1 26.85(18) . .
O3 Tb1 C15 172.2(2) 2 4
O4 Tb1 C15 100.5(2) 6 4
O1W Tb1 C15 90.6(3) . 4
O1 Tb1 C15 86.5(3) . 4
O6 Tb1 C15 26.49(19) 4 4
O7 Tb1 C15 99.8(3) . 4
O5 Tb1 C15 25.61(18) 4 4
O2 Tb1 C15 97.7(2) . 4
C1 Tb1 C15 93.4(3) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.264(9) .
C1 O1 1.301(7) .
C1 C2 1.445(10) .
C1 Tb1 2.797(7) .
C2 C3 1.390(8) .
C2 C7 1.423(11) .
C3 C4 1.386(10) .
C3 H3 0.9500 .
C4 C5 1.401(11) .
C4 C12 1.480(7) .
C5 C6 1.419(9) .
C5 C18 1.461(11) .
C6 C7 1.359(11) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O4 1.237(8) .
C8 O3 1.263(9) .
C8 C9 1.492(8) .
C9 C10 1.367(10) .
C9 C14 1.385(10) .
C10 C11 1.440(8) .
C10 H10 0.9500 .
C11 C12 1.401(10) .
C11 C19 1.453(10) .
C12 C13 1.415(10) .
C13 C14 1.389(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O5 1.220(9) .
C15 O6 1.260(8) .
C15 C16 1.489(11) .
C15 Tb1 2.813(8) 4_545
C16 C17 1.357(11) .
C16 C21 1.425(9) .
C17 C18 1.377(10) .
C17 H17 0.9500 .
C18 C19 1.419(9) .
C19 C20 1.401(11) .
C20 C21 1.340(10) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 O7 1.451(14) .
C22 C23 1.542(19) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.559(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O1 Tb1 2.392(7) .
O2 Tb1 2.447(5) .
O3 Tb1 2.248(5) 2
O4 Tb1 2.307(6) 6_556
O5 Tb1 2.440(4) 4_545
O6 Tb1 2.404(6) 4_545
O7 Tb1 2.407(8) .
O7 H7A 0.8404 .
O1W Tb1 2.366(8) .
O1W H1A 0.8500 .
O1W H1B 0.8500 .
Tb1 O3 2.248(5) 2
Tb1 O4 2.307(6) 6
Tb1 O6 2.404(6) 4
Tb1 O5 2.440(4) 4
Tb1 C15 2.813(8) 4
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
O2 C1 C2 C3 11.8(14) . .
O1 C1 C2 C3 -169.3(9) . .
Tb1 C1 C2 C3 -132(9) . .
O2 C1 C2 C7 -167.3(9) . .
O1 C1 C2 C7 11.6(14) . .
Tb1 C1 C2 C7 49(10) . .
C7 C2 C3 C4 -2.5(15) . .
C1 C2 C3 C4 178.4(9) . .
C2 C3 C4 C5 2.8(15) . .
C2 C3 C4 C12 -176.0(9) . .
C3 C4 C5 C6 -3.0(15) . .
C12 C4 C5 C6 175.8(10) . .
C3 C4 C5 C18 178.9(9) . .
C12 C4 C5 C18 -2.3(14) . .
C4 C5 C6 C7 3.4(18) . .
C18 C5 C6 C7 -178.5(11) . .
C5 C6 C7 C2 -3.2(19) . .
C3 C2 C7 C6 2.6(16) . .
C1 C2 C7 C6 -178.3(11) . .
O4 C8 C9 C10 -7.0(13) . .
O3 C8 C9 C10 166.8(8) . .
O4 C8 C9 C14 172.6(9) . .
O3 C8 C9 C14 -13.6(13) . .
C14 C9 C10 C11 -0.6(14) . .
C8 C9 C10 C11 179.0(8) . .
C9 C10 C11 C12 -2.1(13) . .
C9 C10 C11 C19 178.6(9) . .
C10 C11 C12 C13 1.7(14) . .
C19 C11 C12 C13 -179.0(9) . .
C10 C11 C12 C4 -179.4(8) . .
C19 C11 C12 C4 -0.2(14) . .
C3 C4 C12 C11 -178.6(9) . .
C5 C4 C12 C11 2.6(14) . .
C3 C4 C12 C13 0.3(15) . .
C5 C4 C12 C13 -178.5(9) . .
C11 C12 C13 C14 1.4(15) . .
C4 C12 C13 C14 -177.5(9) . .
C12 C13 C14 C9 -4.1(15) . .
C10 C9 C14 C13 3.7(15) . .
C8 C9 C14 C13 -176.0(9) . .
O5 C15 C16 C17 179.8(11) . .
O6 C15 C16 C17 2.8(16) . .
Tb1 C15 C16 C17 -56(11) 4_545 .
O5 C15 C16 C21 0.4(15) . .
O6 C15 C16 C21 -176.6(10) . .
Tb1 C15 C16 C21 124(11) 4_545 .
C21 C16 C17 C18 -3.4(16) . .
C15 C16 C17 C18 177.1(9) . .
C16 C17 C18 C19 2.5(15) . .
C16 C17 C18 C5 178.8(10) . .
C4 C5 C18 C17 -176.8(10) . .
C6 C5 C18 C17 5.2(16) . .
C4 C5 C18 C19 -0.4(15) . .
C6 C5 C18 C19 -178.5(10) . .
C17 C18 C19 C20 -0.5(14) . .
C5 C18 C19 C20 -176.9(9) . .
C17 C18 C19 C11 179.4(9) . .
C5 C18 C19 C11 3.0(14) . .
C12 C11 C19 C20 177.2(10) . .
C10 C11 C19 C20 -3.6(14) . .
C12 C11 C19 C18 -2.7(13) . .
C10 C11 C19 C18 176.5(9) . .
C18 C19 C20 C21 -0.5(16) . .
C11 C19 C20 C21 179.6(10) . .
C19 C20 C21 C16 -0.4(16) . .
C17 C16 C21 C20 2.4(15) . .
C15 C16 C21 C20 -178.2(10) . .
O7 C22 C23 C24 -172.4(12) . .
O2 C1 O1 Tb1 -3.5(8) . .
C2 C1 O1 Tb1 177.5(7) . .
O1 C1 O2 Tb1 3.5(8) . .
C2 C1 O2 Tb1 -177.7(8) . .
O4 C8 O3 Tb1 -49(3) . 2
C9 C8 O3 Tb1 137.5(18) . 2
O3 C8 O4 Tb1 63.7(15) . 6_556
C9 C8 O4 Tb1 -122.8(8) . 6_556
O6 C15 O5 Tb1 -6.1(11) . 4_545
C16 C15 O5 Tb1 176.9(9) . 4_545
O5 C15 O6 Tb1 6.2(11) . 4_545
C16 C15 O6 Tb1 -176.7(8) . 4_545
C23 C22 O7 Tb1 120.1(13) . .
C1 O1 Tb1 O3 -68.2(5) . 2
C1 O1 Tb1 O4 -154.0(5) . 6
C1 O1 Tb1 O1W 16.5(7) . .
C1 O1 Tb1 O6 78.0(5) . 4
C1 O1 Tb1 O7 -150.9(6) . .
C1 O1 Tb1 O5 128.1(5) . 4
C1 O1 Tb1 O2 2.0(5) . .
C1 O1 Tb1 C15 104.0(5) . 4
C22 O7 Tb1 O3 -139.5(12) . 2
C22 O7 Tb1 O4 -51.2(11) . 6
C22 O7 Tb1 O1W 135.4(12) . .
C22 O7 Tb1 O1 -54.3(14) . .
C22 O7 Tb1 O6 70.1(12) . 4
C22 O7 Tb1 O5 30.0(11) . 4
C22 O7 Tb1 O2 169.6(10) . .
C22 O7 Tb1 C1 -135.6(13) . .
C22 O7 Tb1 C15 47.7(12) . 4
C1 O2 Tb1 O3 103.1(5) . 2
C1 O2 Tb1 O4 26.2(5) . 6
C1 O2 Tb1 O1W -171.2(5) . .
C1 O2 Tb1 O1 -2.0(5) . .
C1 O2 Tb1 O6 -92.5(5) . 4
C1 O2 Tb1 O7 155.5(6) . .
C1 O2 Tb1 O5 -73.7(5) . 4
C1 O2 Tb1 C15 -82.1(5) . 4
O2 C1 Tb1 O3 -72.3(5) . 2
O1 C1 Tb1 O3 111.2(5) . 2
C2 C1 Tb1 O3 73(9) . 2
O2 C1 Tb1 O4 -158.2(4) . 6
O1 C1 Tb1 O4 25.3(5) . 6
C2 C1 Tb1 O4 -13(9) . 6
O2 C1 Tb1 O1W 9.0(5) . .
O1 C1 Tb1 O1W -167.5(5) . .
C2 C1 Tb1 O1W 154(9) . .
O2 C1 Tb1 O1 176.5(8) . .
C2 C1 Tb1 O1 -38(9) . .
O2 C1 Tb1 O6 80.1(5) . 4
O1 C1 Tb1 O6 -96.4(5) . 4
C2 C1 Tb1 O6 -135(9) . 4
O2 C1 Tb1 O7 -76.2(13) . .
O1 C1 Tb1 O7 107.3(12) . .
C2 C1 Tb1 O7 69(9) . .
O2 C1 Tb1 O5 119.1(4) . 4
O1 C1 Tb1 O5 -57.4(6) . 4
C2 C1 Tb1 O5 -96(9) . 4
O1 C1 Tb1 O2 -176.5(8) . .
C2 C1 Tb1 O2 145(10) . .
O2 C1 Tb1 C15 100.5(5) . 4
O1 C1 Tb1 C15 -75.9(5) . 4
C2 C1 Tb1 C15 -114(9) . 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 0.345 -0.124 0.010 6277 3008 ' '
