#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:42:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110036.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_7110036
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), (C4 H10 O), 3(C4 H10 O)'
_chemical_formula_sum            'C37 H51 O11 Tb'
_chemical_formula_weight         830.70
_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                 112.393(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8247(8)
_cell_length_b                   14.1562(5)
_cell_length_c                   27.3046(10)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.4390
_cell_measurement_theta_min      3.3157
_cell_volume                     9586.7(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16897
_diffrn_reflns_theta_full        62.99
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    7.628
_exptl_absorpt_correction_T_max  0.2081
_exptl_absorpt_correction_T_min  0.1874
_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    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
Three butanol 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         0.935
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.765
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0533
_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)+(0.0942P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                6155
_reflns_number_total             7662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46530f.txt
_cod_data_source_block           1d
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110036
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.0170(9) 0.2553(16) -0.0983(8) 0.089(4) Uani 0.601(12) 1 d PDU A 1
O1W O 0.0302(5) 0.2914(10) 0.0775(6) 0.041(3) Uani 0.601(12) 1 d PDU A 1
H1A H -0.0033 0.3056 0.0678 0.062 Uiso 0.601(12) 1 d PRD A 1
H1B H 0.0490 0.3273 0.1029 0.062 Uiso 0.601(12) 1 d PRD A 1
O7 O 0.0004(7) 0.207(2) -0.0253(8) 0.085(6) Uani 0.601(12) 1 d PDU A 1
H7A H -0.0268 0.1957 -0.0183 0.128 Uiso 0.601(12) 1 d PRD A 1
C22 C 0.0004(9) 0.2837(15) -0.0568(9) 0.083(5) Uani 0.601(12) 1 d PDU A 1
H22A H 0.0252 0.3329 -0.0350 0.100 Uiso 0.601(12) 1 calc PR A 1
H22B H -0.0363 0.3111 -0.0721 0.100 Uiso 0.601(12) 1 calc PR A 1
H23A H 0.0512 0.2239 -0.0864 0.100 Uiso 0.601(12) 1 d PR A 1
H23B H 0.0208 0.3150 -0.1188 0.100 Uiso 0.601(12) 1 d PR A 1
C24 C -0.0236(9) 0.1949(18) -0.1391(9) 0.087(5) Uani 0.601(12) 1 d PDU A 1
H24A H -0.0206 0.1300 -0.1248 0.104 Uiso 0.601(12) 1 calc PR A 1
H24B H -0.0600 0.2186 -0.1442 0.104 Uiso 0.601(12) 1 calc PR A 1
C25 C -0.0197(12) 0.190(2) -0.1918(11) 0.106(6) Uani 0.601(12) 1 d PDU A 1
H25D H -0.0480 0.1480 -0.2150 0.160 Uiso 0.601(12) 1 calc PR A 1
H25E H 0.0157 0.1647 -0.1878 0.160 Uiso 0.601(12) 1 calc PR A 1
H25F H -0.0243 0.2530 -0.2074 0.160 Uiso 0.601(12) 1 calc PR A 1
O1'W O -0.0028(6) 0.2011(19) -0.0283(7) 0.025(4) Uani 0.399(12) 1 d PDU A 2
H1C H 0.0058 0.2162 -0.0542 0.037 Uiso 0.399(12) 1 d PRD A 2
H1D H -0.0366 0.1920 -0.0393 0.037 Uiso 0.399(12) 1 d PRD A 2
O7' O 0.0231(13) 0.279(2) 0.0766(15) 0.098(8) Uani 0.399(12) 1 d PDU A 2
H7B H 0.0498 0.2909 0.1044 0.147 Uiso 0.399(12) 1 d PRD A 2
C22' C -0.0277(12) 0.310(2) 0.0725(15) 0.096(7) Uani 0.399(12) 1 d PDU A 2
H22C H -0.0277 0.3138 0.1087 0.115 Uiso 0.399(12) 1 calc PR A 2
H22D H -0.0544 0.2618 0.0530 0.115 Uiso 0.399(12) 1 calc PR A 2
C23' C -0.0471(12) 0.404(3) 0.0461(16) 0.099(7) Uani 0.399(12) 1 d PDU A 2
H23C H -0.0224 0.4550 0.0654 0.119 Uiso 0.399(12) 1 calc PR A 2
H23D H -0.0494 0.4025 0.0091 0.119 Uiso 0.399(12) 1 calc PR A 2
C24' C -0.1009(14) 0.417(3) 0.0478(18) 0.102(7) Uani 0.399(12) 1 d PDU A 2
H24C H -0.1263 0.3673 0.0273 0.123 Uiso 0.399(12) 1 calc PR A 2
H24D H -0.0991 0.4164 0.0847 0.123 Uiso 0.399(12) 1 calc PR A 2
C25' C -0.1170(17) 0.510(3) 0.0234(17) 0.109(9) Uani 0.399(12) 1 d PDU A 2
H25A H -0.1537 0.5240 0.0206 0.164 Uiso 0.399(12) 1 calc PR A 2
H25B H -0.1158 0.5097 -0.0120 0.164 Uiso 0.399(12) 1 calc PR A 2
H25C H -0.0922 0.5579 0.0453 0.164 Uiso 0.399(12) 1 calc PR A 2
C1 C 0.1047(3) 0.0499(7) 0.1531(3) 0.037(2) Uani 1 1 d . A .
C2 C 0.1311(3) 0.0018(7) 0.2037(3) 0.039(2) Uani 1 1 d . . .
C3 C 0.1138(3) 0.0181(7) 0.2451(3) 0.0356(19) Uani 1 1 d . . .
H3 H 0.0841 0.0594 0.2393 0.043 Uiso 1 1 calc R . .
C4 C 0.1384(3) -0.0239(7) 0.2946(3) 0.037(2) Uani 1 1 d . . .
C5 C 0.1842(3) -0.0827(7) 0.3036(3) 0.038(2) Uani 1 1 d . . .
C6 C 0.2002(4) -0.1005(9) 0.2611(4) 0.058(3) Uani 1 1 d . . .
H6 H 0.2299 -0.1413 0.2664 0.069 Uiso 1 1 calc R . .
C7 C 0.1741(4) -0.0609(8) 0.2124(4) 0.054(3) Uani 1 1 d . . .
H7 H 0.1853 -0.0759 0.1842 0.065 Uiso 1 1 calc R . .
C8 C 0.0537(3) 0.0133(6) 0.4588(3) 0.0309(17) Uani 1 1 d . . .
C9 C 0.0761(3) 0.0059(7) 0.4161(3) 0.0344(18) Uani 1 1 d . . .
C10 C 0.1221(3) -0.0458(6) 0.4254(3) 0.0350(19) Uani 1 1 d . . .
H10 H 0.1389 -0.0770 0.4584 0.042 Uiso 1 1 calc R . .
C11 C 0.1450(3) -0.0536(6) 0.3872(3) 0.036(2) Uani 1 1 d . . .
C12 C 0.1178(3) -0.0108(7) 0.3369(3) 0.0360(19) Uani 1 1 d . . .
C13 C 0.0709(3) 0.0414(7) 0.3285(3) 0.045(2) Uani 1 1 d . . .
H13 H 0.0527 0.0710 0.2952 0.054 Uiso 1 1 calc R . .
C14 C 0.0503(3) 0.0507(7) 0.3677(3) 0.039(2) Uani 1 1 d . . .
H14 H 0.0189 0.0875 0.3616 0.046 Uiso 1 1 calc R . .
C15 C 0.3449(3) -0.2498(7) 0.4290(4) 0.041(2) Uani 1 1 d . . .
C16 C 0.2935(3) -0.1998(7) 0.4184(3) 0.039(2) Uani 1 1 d . . .
C17 C 0.2629(3) -0.1684(7) 0.3683(3) 0.038(2) Uani 1 1 d . . .
H17 H 0.2754 -0.1794 0.3406 0.045 Uiso 1 1 calc R . .
C18 C 0.2142(3) -0.1210(7) 0.3566(4) 0.038(2) Uani 1 1 d . . .
C19 C 0.1958(3) -0.1046(7) 0.3979(3) 0.037(2) Uani 1 1 d . . .
C20 C 0.2271(4) -0.1375(7) 0.4488(4) 0.044(2) Uani 1 1 d . . .
H20 H 0.2145 -0.1288 0.4766 0.053 Uiso 1 1 calc R . .
C21 C 0.2757(3) -0.1821(7) 0.4595(4) 0.042(2) Uani 1 1 d . . .
H21 H 0.2971 -0.2008 0.4947 0.050 Uiso 1 1 calc R . .
O1 O 0.1134(2) 0.0208(5) 0.1123(2) 0.0485(16) Uani 1 1 d . A .
O2 O 0.0748(2) 0.1206(4) 0.1488(2) 0.0325(13) Uani 1 1 d . A .
O3 O 0.0156(2) 0.0698(4) 0.4519(2) 0.0382(14) Uani 1 1 d . . .
O4 O 0.0741(2) -0.0368(4) 0.4990(2) 0.0388(14) Uani 1 1 d . . .
O5 O 0.3765(2) -0.2692(5) 0.4751(2) 0.0501(17) Uani 1 1 d . . .
O6 O 0.3573(3) -0.2746(6) 0.3901(2) 0.062(2) Uani 1 1 d . . .
Tb1 Tb 0.061337(16) 0.14527(3) 0.055227(17) 0.0287(2) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C22 C23 C24 113.2(18) . .
C22 C23 H23A 114.2 . .
C24 C23 H23A 108.6 . .
C22 C23 H23B 108.8 . .
C24 C23 H23B 104.9 . .
H23A C23 H23B 106.4 . .
C22 C23 H1C 39.1 . .
C24 C23 H1C 94.5 . .
H23A C23 H1C 90.9 . .
H23B C23 H1C 147.8 . .
Tb1 O1W H1A 123.3 . .
Tb1 O1W H1B 124.6 . .
H1A O1W H1B 109.6 . .
Tb1 O1W H7B 93.5 . .
H1A O1W H7B 125.8 . .
H1B O1W H7B 37.2 . .
C22 O7 Tb1 135.2(17) . .
C22 O7 H7A 120.1 . .
Tb1 O7 H7A 93.9 . .
C22 O7 H1C 43.8 . .
Tb1 O7 H1C 127.6 . .
H7A O7 H1C 134.5 . .
C22 O7 H1D 100.3 . .
Tb1 O7 H1D 122.7 . .
H7A O7 H1D 34.3 . .
H1C O7 H1D 100.4 . .
O7 C22 C23 110.3(19) . .
O7 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
O7 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O7 C22 H1C 38.2 . .
C23 C22 H1C 72.3 . .
H22A C22 H1C 127.2 . .
H22B C22 H1C 121.1 . .
C25 C24 C23 117(2) . .
C25 C24 H24A 108.1 . .
C23 C24 H24A 108.1 . .
C25 C24 H24B 108.1 . .
C23 C24 H24B 108.1 . .
H24A C24 H24B 107.3 . .
C24 C25 H25D 109.5 . .
C24 C25 H25E 109.5 . .
H25D C25 H25E 109.5 . .
C24 C25 H25F 109.5 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
Tb1 O1'W H7A 91.3 . .
Tb1 O1'W H1C 123.2 . .
H7A O1'W H1C 145.5 . .
Tb1 O1'W H1D 124.5 . .
H7A O1'W H1D 37.8 . .
H1C O1'W H1D 109.7 . .
C22' O7' Tb1 138(2) . .
C22' O7' H1A 17.8 . .
Tb1 O7' H1A 140.7 . .
C22' O7' H1B 102.8 . .
Tb1 O7' H1B 117.6 . .
H1A O7' H1B 101.1 . .
C22' O7' H7B 118.7 . .
Tb1 O7' H7B 94.7 . .
H1A O7' H7B 124.2 . .
H1B O7' H7B 29.5 . .
O7' C22' C23' 118(2) . .
O7' C22' H1A 18.8 . .
C23' C22' H1A 100.0 . .
O7' C22' H22C 107.8 . .
C23' C22' H22C 107.8 . .
H1A C22' H22C 121.9 . .
O7' C22' H22D 107.8 . .
C23' C22' H22D 107.8 . .
H1A C22' H22D 111.1 . .
H22C C22' H22D 107.2 . .
C24' C23' C22' 105(3) . .
C24' C23' H23C 110.7 . .
C22' C23' H23C 110.7 . .
C24' C23' H23D 110.7 . .
C22' C23' H23D 110.7 . .
H23C C23' H23D 108.8 . .
C25' C24' C23' 103(3) . .
C25' C24' H24C 111.2 . .
C23' C24' H24C 111.2 . .
C25' C24' H24D 111.2 . .
C23' C24' H24D 111.2 . .
H24C C24' H24D 109.1 . .
C24' C25' H25A 109.5 . .
C24' C25' H25B 109.5 . .
H25A C25' H25B 109.5 . .
C24' C25' H25C 109.5 . .
H25A C25' H25C 109.5 . .
H25B C25' H25C 109.5 . .
O2 C1 O1 119.3(8) . .
O2 C1 C2 121.5(7) . .
O1 C1 C2 119.1(8) . .
O2 C1 Tb1 60.8(4) . .
O1 C1 Tb1 58.6(4) . .
C2 C1 Tb1 175.8(5) . .
C3 C2 C7 118.2(7) . .
C3 C2 C1 119.9(7) . .
C7 C2 C1 121.8(7) . .
C4 C3 C2 122.4(7) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 118.3(7) . .
C3 C4 C12 121.9(7) . .
C5 C4 C12 119.7(7) . .
C6 C5 C4 118.5(8) . .
C6 C5 C18 121.7(7) . .
C4 C5 C18 119.9(7) . .
C7 C6 C5 121.9(8) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C2 120.5(8) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O4 C8 O3 123.8(7) . .
O4 C8 C9 118.1(6) . .
O3 C8 C9 118.1(7) . .
C10 C9 C14 120.4(7) . .
C10 C9 C8 119.4(7) . .
C14 C9 C8 120.2(6) . .
C9 C10 C11 121.5(7) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C12 118.4(7) . .
C10 C11 C19 121.8(7) . .
C12 C11 C19 119.8(7) . .
C13 C12 C11 118.8(7) . .
C13 C12 C4 121.4(7) . .
C11 C12 C4 119.8(7) . .
C14 C13 C12 121.3(8) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C9 119.4(7) . .
C13 C14 H14 120.3 . .
C9 C14 H14 120.3 . .
O5 C15 O6 119.1(7) . .
O5 C15 C16 121.8(8) . .
O6 C15 C16 119.2(8) . .
O5 C15 Tb1 60.4(4) . 4_545
O6 C15 Tb1 58.7(4) . 4_545
C16 C15 Tb1 176.1(7) . 4_545
C17 C16 C21 118.9(7) . .
C17 C16 C15 120.7(7) . .
C21 C16 C15 120.4(8) . .
C16 C17 C18 122.5(8) . .
C16 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C17 C18 C19 118.6(8) . .
C17 C18 C5 121.2(7) . .
C19 C18 C5 120.1(7) . .
C20 C19 C18 118.6(7) . .
C20 C19 C11 121.3(7) . .
C18 C19 C11 120.2(7) . .
C21 C20 C19 121.6(8) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C16 119.8(8) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
C1 O1 Tb1 94.2(5) . .
C1 O2 Tb1 92.8(4) . .
C8 O3 Tb1 167.6(6) . 2
C8 O4 Tb1 147.7(5) . 6_556
C15 O5 Tb1 93.2(5) . 4_545
C15 O6 Tb1 94.4(5) . 4_545
O3 Tb1 O4 89.49(19) 2 6
O3 Tb1 O7' 86.0(11) 2 .
O4 Tb1 O7' 154.9(9) 6 .
O3 Tb1 O7 79.1(6) 2 .
O4 Tb1 O7 81.5(9) 6 .
O7' Tb1 O7 73.4(13) . .
O3 Tb1 O1W 92.0(4) 2 .
O4 Tb1 O1W 155.0(4) 6 .
O7' Tb1 O1W 5.9(14) . .
O7 Tb1 O1W 74.3(10) . .
O3 Tb1 O6 148.94(19) 2 4
O4 Tb1 O6 113.5(2) 6 4
O7' Tb1 O6 81.0(8) . 4
O7 Tb1 O6 123.1(7) . 4
O1W Tb1 O6 75.9(4) . 4
O3 Tb1 O1'W 77.0(5) 2 .
O4 Tb1 O1'W 79.6(7) 6 .
O7' Tb1 O1'W 75.3(11) . .
O7 Tb1 O1'W 2.8(14) . .
O1W Tb1 O1'W 76.4(8) . .
O6 Tb1 O1'W 125.8(6) 4 .
O3 Tb1 O1 89.8(2) 2 .
O4 Tb1 O1 75.3(2) 6 .
O7' Tb1 O1 129.3(11) . .
O7 Tb1 O1 154.3(9) . .
O1W Tb1 O1 129.7(4) . .
O6 Tb1 O1 77.2(3) 4 .
O1'W Tb1 O1 151.7(7) . .
O3 Tb1 O5 157.0(2) 2 4
O4 Tb1 O5 79.0(2) 6 4
O7' Tb1 O5 96.0(13) . 4
O7 Tb1 O5 79.6(5) . 4
O1W Tb1 O5 90.4(5) . 4
O6 Tb1 O5 53.3(2) 4 4
O1'W Tb1 O5 81.4(5) . 4
O1 Tb1 O5 106.2(2) . 4
O3 Tb1 O2 77.96(18) 2 .
O4 Tb1 O2 126.9(2) 6 .
O7' Tb1 O2 76.2(11) . .
O7 Tb1 O2 142.8(7) . .
O1W Tb1 O2 77.7(5) . .
O6 Tb1 O2 71.59(19) 4 .
O1'W Tb1 O2 143.0(5) . .
O1 Tb1 O2 53.60(19) . .
O5 Tb1 O2 124.84(19) 4 .
O3 Tb1 C15 174.6(2) 2 4
O4 Tb1 C15 95.9(2) 6 4
O7' Tb1 C15 89.2(11) . 4
O7 Tb1 C15 102.0(6) . 4
O1W Tb1 C15 83.2(4) . 4
O6 Tb1 C15 26.9(2) 4 4
O1'W Tb1 C15 104.3(5) . 4
O1 Tb1 C15 91.3(3) . 4
O5 Tb1 C15 26.4(2) 4 4
O2 Tb1 C15 98.4(2) . 4
O3 Tb1 C1 83.6(2) 2 .
O4 Tb1 C1 101.7(2) 6 .
O7' Tb1 C1 102.4(11) . .
O7 Tb1 C1 162.4(5) . .
O1W Tb1 C1 103.3(4) . .
O6 Tb1 C1 71.9(2) 4 .
O1'W Tb1 C1 160.6(5) . .
O1 Tb1 C1 27.2(2) . .
O5 Tb1 C1 118.0(2) 4 .
O2 Tb1 C1 26.5(2) . .
C15 Tb1 C1 94.9(3) 4 .
O3 Tb1 H7A 61.5 2 .
O4 Tb1 H7A 89.5 6 .
O7' Tb1 H7A 66.7 . .
O7 Tb1 H7A 19.2 . .
O1W Tb1 H7A 69.5 . .
O6 Tb1 H7A 134.9 4 .
O1'W Tb1 H7A 18.1 . .
O1 Tb1 H7A 147.9 . .
O5 Tb1 H7A 98.2 4 .
O2 Tb1 H7A 125.5 . .
C15 Tb1 H7A 118.7 4 .
C1 Tb1 H7A 143.4 . .
O3 Tb1 H7B 97.9 2 .
O4 Tb1 H7B 168.0 6 .
O7' Tb1 H7B 19.2 . .
O7 Tb1 H7B 90.6 . .
O1W Tb1 H7B 16.5 . .
O6 Tb1 H7B 63.6 4 .
O1'W Tb1 H7B 92.7 . .
O1 Tb1 H7B 114.0 . .
O5 Tb1 H7B 90.8 4 .
O2 Tb1 H7B 64.3 . .
C15 Tb1 H7B 76.8 4 .
C1 Tb1 H7B 88.6 . .
H7A Tb1 H7B 85.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C23 C22 1.43(2) .
C23 C24 1.49(2) .
C23 H23A 0.9583 .
C23 H23B 1.0399 .
O1W Tb1 2.394(10) .
O1W H1A 0.8601 .
O1W H1B 0.8514 .
O1W H7B 0.7224 .
O7 C22 1.381(18) .
O7 Tb1 2.354(14) .
O7 H7A 0.8400 .
O7 H1C 0.8618 .
O7 H1D 0.9441 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 H1C 0.9659 .
C24 C25 1.48(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25D 0.9800 .
C25 H25E 0.9800 .
C25 H25F 0.9800 .
O1'W Tb1 2.408(13) .
O1'W H7A 0.7941 .
O1'W H1C 0.8492 .
O1'W H1D 0.8498 .
O7' C22' 1.40(2) .
O7' Tb1 2.332(16) .
O7' H1A 0.7549 .
O7' H1B 1.0409 .
O7' H7B 0.8400 .
C22' C23' 1.50(3) .
C22' H1A 0.7153 .
C22' H22C 0.9900 .
C22' H22D 0.9900 .
C23' C24' 1.47(3) .
C23' H23C 0.9900 .
C23' H23D 0.9900 .
C24' C25' 1.46(3) .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
C25' H25A 0.9800 .
C25' H25B 0.9800 .
C25' H25C 0.9800 .
C1 O2 1.258(10) .
C1 O1 1.291(10) .
C1 C2 1.457(12) .
C1 Tb1 2.820(8) .
C2 C3 1.395(10) .
C2 C7 1.404(12) .
C3 C4 1.392(11) .
C3 H3 0.9500 .
C4 C5 1.427(11) .
C4 C12 1.469(10) .
C5 C6 1.403(12) .
C5 C18 1.466(12) .
C6 C7 1.365(13) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O4 1.244(9) .
C8 O3 1.254(9) .
C8 C9 1.505(10) .
C9 C10 1.373(10) .
C9 C14 1.390(11) .
C10 C11 1.401(11) .
C10 H10 0.9500 .
C11 C12 1.422(11) .
C11 C19 1.470(10) .
C12 C13 1.402(11) .
C13 C14 1.385(11) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O5 1.252(10) .
C15 O6 1.275(10) .
C15 C16 1.477(11) .
C15 Tb1 2.809(8) 4_545
C16 C17 1.373(12) .
C16 C21 1.401(12) .
C17 C18 1.393(11) .
C17 H17 0.9500 .
C18 C19 1.410(11) .
C19 C20 1.402(12) .
C20 C21 1.376(12) .
C20 H20 0.9500 .
C21 H21 0.9500 .
O1 Tb1 2.414(6) .
O2 Tb1 2.464(5) .
O3 Tb1 2.266(5) 2
O4 Tb1 2.289(6) 6_556
O5 Tb1 2.446(5) 4_545
O6 Tb1 2.407(6) 4_545
Tb1 O3 2.266(5) 2
Tb1 O4 2.289(6) 6
Tb1 O6 2.407(6) 4
Tb1 O5 2.446(5) 4
Tb1 C15 2.809(8) 4
Tb1 H7A 2.5523 .
Tb1 H7B 2.5427 .
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 O7 C22 C23 97(3) . .
C24 C23 C22 O7 70(3) . .
C22 C23 C24 C25 159(2) . .
Tb1 O7' C22' C23' -127(4) . .
O7' C22' C23' C24' 180(3) . .
C22' C23' C24' C25' 178(4) . .
O2 C1 C2 C3 15.6(13) . .
O1 C1 C2 C3 -166.3(8) . .
Tb1 C1 C2 C3 138(9) . .
O2 C1 C2 C7 -164.0(9) . .
O1 C1 C2 C7 14.1(14) . .
Tb1 C1 C2 C7 -42(10) . .
C7 C2 C3 C4 1.4(14) . .
C1 C2 C3 C4 -178.2(9) . .
C2 C3 C4 C5 2.5(14) . .
C2 C3 C4 C12 -176.2(9) . .
C3 C4 C5 C6 -4.2(14) . .
C12 C4 C5 C6 174.6(10) . .
C3 C4 C5 C18 174.4(9) . .
C12 C4 C5 C18 -6.8(14) . .
C4 C5 C6 C7 2.1(18) . .
C18 C5 C6 C7 -176.5(11) . .
C5 C6 C7 C2 1.9(19) . .
C3 C2 C7 C6 -3.6(16) . .
C1 C2 C7 C6 176.0(11) . .
O4 C8 C9 C10 -8.2(12) . .
O3 C8 C9 C10 171.5(8) . .
O4 C8 C9 C14 171.6(8) . .
O3 C8 C9 C14 -8.7(13) . .
C14 C9 C10 C11 1.2(14) . .
C8 C9 C10 C11 -179.0(8) . .
C9 C10 C11 C12 -3.5(14) . .
C9 C10 C11 C19 176.7(9) . .
C10 C11 C12 C13 3.2(14) . .
C19 C11 C12 C13 -176.9(9) . .
C10 C11 C12 C4 -175.2(8) . .
C19 C11 C12 C4 4.7(14) . .
C3 C4 C12 C13 2.9(14) . .
C5 C4 C12 C13 -175.8(9) . .
C3 C4 C12 C11 -178.7(9) . .
C5 C4 C12 C11 2.6(14) . .
C11 C12 C13 C14 -0.9(15) . .
C4 C12 C13 C14 177.5(9) . .
C12 C13 C14 C9 -1.3(15) . .
C10 C9 C14 C13 1.2(14) . .
C8 C9 C14 C13 -178.6(9) . .
O5 C15 C16 C17 171.5(9) . .
O6 C15 C16 C17 -9.2(15) . .
Tb1 C15 C16 C17 -65(10) 4_545 .
O5 C15 C16 C21 -7.3(15) . .
O6 C15 C16 C21 172.0(10) . .
Tb1 C15 C16 C21 116(9) 4_545 .
C21 C16 C17 C18 -1.2(15) . .
C15 C16 C17 C18 180.0(9) . .
C16 C17 C18 C19 0.2(15) . .
C16 C17 C18 C5 175.7(9) . .
C6 C5 C18 C17 6.9(15) . .
C4 C5 C18 C17 -171.7(9) . .
C6 C5 C18 C19 -177.6(10) . .
C4 C5 C18 C19 3.8(14) . .
C17 C18 C19 C20 -0.7(14) . .
C5 C18 C19 C20 -176.3(9) . .
C17 C18 C19 C11 179.1(9) . .
C5 C18 C19 C11 3.5(14) . .
C10 C11 C19 C20 -8.1(15) . .
C12 C11 C19 C20 172.0(9) . .
C10 C11 C19 C18 172.1(9) . .
C12 C11 C19 C18 -7.7(14) . .
C18 C19 C20 C21 2.3(15) . .
C11 C19 C20 C21 -177.5(10) . .
C19 C20 C21 C16 -3.4(16) . .
C17 C16 C21 C20 2.7(15) . .
C15 C16 C21 C20 -178.4(9) . .
O2 C1 O1 Tb1 2.2(8) . .
C2 C1 O1 Tb1 -175.9(7) . .
O1 C1 O2 Tb1 -2.2(8) . .
C2 C1 O2 Tb1 175.9(7) . .
O4 C8 O3 Tb1 -48(3) . 2
C9 C8 O3 Tb1 132(2) . 2
O3 C8 O4 Tb1 53.6(15) . 6_556
C9 C8 O4 Tb1 -126.7(8) . 6_556
O6 C15 O5 Tb1 -3.0(10) . 4_545
C16 C15 O5 Tb1 176.3(8) . 4_545
O5 C15 O6 Tb1 3.1(10) . 4_545
C16 C15 O6 Tb1 -176.3(8) . 4_545
C22' O7' Tb1 O3 -17(4) . 2
C22' O7' Tb1 O4 64(7) . 6
C22' O7' Tb1 O7 63(4) . .
C22' O7' Tb1 O1W 161(17) . .
C22' O7' Tb1 O6 -168(5) . 4
C22' O7' Tb1 O1'W 61(4) . .
C22' O7' Tb1 O1 -103(4) . .
C22' O7' Tb1 O5 140(4) . 4
C22' O7' Tb1 O2 -95(5) . .
C22' O7' Tb1 C15 166(5) . 4
C22' O7' Tb1 C1 -99(4) . .
C22 O7 Tb1 O3 164(3) . 2
C22 O7 Tb1 O4 -105(3) . 6
C22 O7 Tb1 O7' 75(3) . .
C22 O7 Tb1 O1W 69(3) . .
C22 O7 Tb1 O6 8(3) . 4
C22 O7 Tb1 O1'W -154(25) . .
C22 O7 Tb1 O1 -130(3) . .
C22 O7 Tb1 O5 -25(3) . 4
C22 O7 Tb1 O2 111(2) . .
C22 O7 Tb1 C15 -10(3) . 4
C22 O7 Tb1 C1 153.5(15) . .
C1 O1 Tb1 O3 -76.4(5) . 2
C1 O1 Tb1 O4 -165.9(5) . 6
C1 O1 Tb1 O7' 8.3(15) . .
C1 O1 Tb1 O7 -139.9(12) . .
C1 O1 Tb1 O1W 16.0(8) . .
C1 O1 Tb1 O6 75.2(5) . 4
C1 O1 Tb1 O1'W -137.5(10) . .
C1 O1 Tb1 O5 120.5(5) . 4
C1 O1 Tb1 O2 -1.2(5) . .
C1 O1 Tb1 C15 98.3(5) . 4
C1 O2 Tb1 O3 100.0(5) . 2
C1 O2 Tb1 O4 19.9(5) . 6
C1 O2 Tb1 O7' -171.1(11) . .
C1 O2 Tb1 O7 153.0(13) . .
C1 O2 Tb1 O1W -165.2(6) . .
C1 O2 Tb1 O6 -86.2(5) . 4
C1 O2 Tb1 O1'W 148.3(11) . .
C1 O2 Tb1 O1 1.3(5) . .
C1 O2 Tb1 O5 -83.5(5) . 4
C1 O2 Tb1 C15 -84.1(5) . 4
O2 C1 Tb1 O3 -75.7(5) . 2
O1 C1 Tb1 O3 102.1(5) . 2
C2 C1 Tb1 O3 160(9) . 2
O2 C1 Tb1 O4 -163.9(4) . 6
O1 C1 Tb1 O4 13.9(5) . 6
C2 C1 Tb1 O4 72(9) . 6
O2 C1 Tb1 O7' 8.8(11) . .
O1 C1 Tb1 O7' -173.4(11) . .
C2 C1 Tb1 O7' -115(9) . .
O2 C1 Tb1 O7 -65(3) . .
O1 C1 Tb1 O7 112(3) . .
C2 C1 Tb1 O7 171(9) . .
O2 C1 Tb1 O1W 14.8(6) . .
O1 C1 Tb1 O1W -167.4(6) . .
C2 C1 Tb1 O1W -109(9) . .
O2 C1 Tb1 O6 84.9(5) . 4
O1 C1 Tb1 O6 -97.3(5) . 4
C2 C1 Tb1 O6 -39(9) . 4
O2 C1 Tb1 O1'W -72(2) . .
O1 C1 Tb1 O1'W 106(2) . .
C2 C1 Tb1 O1'W 164(9) . .
O2 C1 Tb1 O1 -177.8(8) . .
C2 C1 Tb1 O1 58(9) . .
O2 C1 Tb1 O5 112.5(5) . 4
O1 C1 Tb1 O5 -69.7(6) . 4
C2 C1 Tb1 O5 -12(9) . 4
O1 C1 Tb1 O2 177.8(8) . .
C2 C1 Tb1 O2 -124(9) . .
O2 C1 Tb1 C15 99.0(5) . 4
O1 C1 Tb1 C15 -83.2(5) . 4
C2 C1 Tb1 C15 -25(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 0.000 0.000 0.000 172 41 ' '
2 0.292 0.292 0.292 126 30 ' '
3 0.500 0.500 0.500 7 1 ' '
4 0.708 0.708 0.708 126 29 ' '
