#------------------------------------------------------------------------------
#$Date: 2019-10-29 11:02:35 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234821.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_7234821
loop_
_publ_author_name
'E. Bartolome'
'J. Bartolome'
'A. Arauzo'
'J. Luzon'
'L. Badia'
'R. Cases'
'F. Luis'
'S. Melnic'
'D. Prodius'
'S. Shova'
'C. Turta'
_publ_section_title
;
 Antiferromagnetic single-chain magnet slow relaxation in the
 {Tb(alpha-fur)3}n polymer with non-Kramers ions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5038
_journal_page_last               5050
_journal_paper_doi               10.1039/C6TC00919K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C15 H15 O12 Tb'
_chemical_formula_sum            'C15 H15 O12 Tb'
_chemical_formula_weight         546.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.040(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1451(8)
_cell_length_b                   16.0302(6)
_cell_length_c                   10.2110(4)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6340
_cell_measurement_theta_min      1.5580
_cell_volume                     3569.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   59.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252 -178.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252    0.0000  -90.0000 125

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252   19.0000 -180.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0160709000
_diffrn_orient_matrix_UB_12      -0.0385293000
_diffrn_orient_matrix_UB_13      -0.0059727000
_diffrn_orient_matrix_UB_21      0.0051957000
_diffrn_orient_matrix_UB_22      -0.0040337000
_diffrn_orient_matrix_UB_23      0.0701798000
_diffrn_orient_matrix_UB_31      -0.0277989000
_diffrn_orient_matrix_UB_32      0.0214780000
_diffrn_orient_matrix_UB_33      0.0022044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6723
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+13.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2597
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-5038.cif
_cod_data_source_block           shi_2655_sime
_cod_database_code               7234821
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Tb1 Tb -0.756152(13) -0.75548(2) -0.74837(3) 0.02153(14) Uani 1 d . . .
O1 O -0.6923(2) -0.7000(3) -0.8819(5) 0.0375(13) Uani 1 d A . D
O1W O -0.7383(2) -0.6236(3) -0.6373(5) 0.0372(12) Uani 1 d A . D
H1WA H -0.7064 -0.6001 -0.5908 0.056 Uiso 1 d . . DR
H1WB H -0.7628 -0.5857 -0.6751 0.056 Uiso 1 d . . DR
O2 O -0.6816(2) -0.6679(3) -1.0871(4) 0.0404(13) Uani 1 d . . D
O2W O -0.7784(2) -0.8933(3) -0.6433(4) 0.0310(11) Uani 1 d A . .
H2WA H -0.7760 -0.8936 -0.5589 0.046 Uiso 1 d . . R
H2WB H -0.7640 -0.9386 -0.6691 0.046 Uiso 1 d . . R
O3 O -0.6080(2) -0.5376(3) -1.0017(5) 0.0415(13) Uani 1 d A . D
O4 O -0.6861(2) -0.7694(3) -0.5555(5) 0.0347(12) Uani 1 d A . D
O5 O -0.6526(2) -0.7499(3) -0.3410(5) 0.0311(12) Uani 1 d . . D
O6 O -0.53530(18) -0.7356(3) -0.3806(4) 0.0325(12) Uani 1 d A . D
C1 C -0.6726(3) -0.6556(4) -0.9649(5) 0.0229(14) Uani 1 d . . D
C2 C -0.6346(3) -0.5854(4) -0.9155(5) 0.0228(14) Uani 1 d A . D
C3 C -0.6187(3) -0.5507(4) -0.7862(5) 0.0369(18) Uani 1 d . . D
H3 H -0.6303 -0.5710 -0.7091 0.044 Uiso 1 calc A . R
C4 C -0.5817(3) -0.4794(4) -0.7960(6) 0.046(2) Uani 1 d A . D
H4 H -0.5645 -0.4439 -0.7274 0.055 Uiso 1 calc . . R
C5 C -0.5765(4) -0.4735(5) -0.9322(6) 0.046(2) Uani 1 d . . D
H5 H -0.5549 -0.4323 -0.9687 0.056 Uiso 1 calc A . R
C6 C -0.6450(3) -0.7556(4) -0.4587(5) 0.0230(15) Uani 1 d . . D
C7 C -0.5832(3) -0.7462(4) -0.4854(5) 0.0277(17) Uani 1 d A . D
C8 C -0.5599(3) -0.7462(5) -0.6063(6) 0.044(2) Uani 1 d . . D
H8 H -0.5819 -0.7530 -0.6918 0.052 Uiso 1 calc A . R
C9 C -0.4957(3) -0.7336(6) -0.5692(6) 0.059(3) Uani 1 d A . D
H9 H -0.4678 -0.7293 -0.6271 0.071 Uiso 1 calc . . R
C10 C -0.4817(3) -0.7287(5) -0.4284(6) 0.044(2) Uani 1 d . . D
H10 H -0.4428 -0.7220 -0.3777 0.053 Uiso 1 calc A . R
O7 O -0.6935(6) -0.8620(8) -0.8205(13) 0.032(4) Uiso 0.50 d A 1 D
O8 O -0.6937(6) -0.9935(8) -0.7064(15) 0.041(2) Uiso 0.50 d A 1 D
O9 O -0.5911(5) -0.9172(5) -0.9065(11) 0.0459(12) Uani 0.50 d A 1 D
C12 C -0.6203(5) -0.9728(7) -0.8292(11) 0.0459(12) Uani 0.50 d A 1 DG
C13 C -0.5946(5) -1.0533(6) -0.8381(12) 0.0459(12) Uani 0.50 d A 1 DG
H13 H -0.6054 -1.1015 -0.7969 0.055 Uiso 0.50 calc A 1 R
C14 C -0.5495(5) -1.0475(6) -0.9209(12) 0.0459(12) Uani 0.50 d A 1 DG
H14 H -0.5256 -1.0911 -0.9434 0.055 Uiso 0.50 calc A 1 R
C15 C -0.5473(5) -0.9633(6) -0.9632(10) 0.0459(12) Uani 0.50 d A 1 DG
H15 H -0.5217 -0.9421 -1.0183 0.055 Uiso 0.50 calc A 1 R
C11 C -0.6695(6) -0.9410(8) -0.7768(13) 0.030(3) Uani 0.50 d A 1 D
O3W O -0.6813(6) -0.8618(8) -0.7896(13) 0.031(4) Uiso 0.50 d A 2 .
H3WA H -0.6567 -0.8660 -0.8441 0.046 Uiso 0.50 d A 2 R
H3WB H -0.6882 -0.9026 -0.7470 0.046 Uiso 0.50 d A 2 R
O8X O -0.7962(6) -0.5145(8) -0.7951(14) 0.041(2) Uiso 0.50 d A 2 D
C11X C -0.8279(5) -0.5677(8) -0.8739(13) 0.028(3) Uani 0.50 d A 2 D
C13X C -0.8812(5) -0.4511(6) -1.0265(11) 0.0459(12) Uani 0.50 d A 2 D
H13X H -0.8607 -0.4036 -0.9900 0.055 Uiso 0.50 calc A 2 R
C12X C -0.8722(5) -0.5334(7) -0.9756(9) 0.0459(12) Uani 0.50 d A 2 DG
O9X O -0.9123(5) -0.5873(5) -1.0605(11) 0.0459(12) Uani 0.50 d A 2 DG
C15X C -0.9461(4) -0.5381(7) -1.1638(9) 0.0459(12) Uani 0.50 d A 2 DG
H15X H -0.9757 -0.5577 -1.2330 0.055 Uiso 0.50 calc A 2 R
C14X C -0.9269(5) -0.4540(6) -1.1427(11) 0.0459(12) Uani 0.50 d A 2 DG
H14X H -0.9416 -0.4087 -1.1958 0.055 Uiso 0.50 calc A 2 R
O4W O -0.8239(8) -0.6488(6) -0.8801(10) 0.043(6) Uiso 0.50 d A 1 D
O7X O -0.8127(7) -0.6533(5) -0.8866(10) 0.038(5) Uiso 0.50 d A 2 D
H4WA H -0.8157 -0.5986 -0.8537 0.058 Uiso 0.50 d A 1 DR
H4WB H -0.8112 -0.6423 -0.9570 0.058 Uiso 0.50 d A 1 DR
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'
O O 0.0106 0.0060 '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
O1 Tb1 O1W 82.66(17) . .
O1 Tb1 O2 97.09(17) . 7_333
O1 Tb1 O2W 140.22(17) . .
O1 Tb1 O5 150.37(18) . 7_334
O1 Tb1 O7 69.2(3) . .
O1 Tb1 O3W 70.5(3) . .
O1 Tb1 O4W 78.0(3) . .
O1 Tb1 O7X 72.4(3) . .
O1W Tb1 O2W 126.50(16) . .
O1W Tb1 O3W 129.1(3) . .
O1W Tb1 O4W 71.7(2) . .
O2 Tb1 O1W 146.50(19) 7_333 .
O2 Tb1 O2W 73.26(16) 7_333 .
O2 Tb1 O5 81.93(17) 7_333 7_334
O2 Tb1 O7 72.8(3) 7_333 .
O2 Tb1 O3W 80.9(3) 7_333 .
O2 Tb1 O4W 75.5(3) 7_333 .
O2 Tb1 O7X 75.5(3) 7_333 .
O4 Tb1 O1 98.77(18) . .
O4 Tb1 O1W 69.47(18) . .
O4 Tb1 O2 142.56(19) . 7_333
O4 Tb1 O2W 72.85(16) . .
O4 Tb1 O5 99.65(17) . 7_334
O4 Tb1 O7 81.6(3) . .
O4 Tb1 O3W 72.9(3) . .
O4 Tb1 O4W 141.1(2) . .
O4 Tb1 O7X 141.8(3) . .
O5 Tb1 O1W 82.33(16) 7_334 .
O5 Tb1 O2W 68.05(15) 7_334 .
O5 Tb1 O7 136.6(3) 7_334 .
O5 Tb1 O3W 137.6(3) 7_334 .
O5 Tb1 O4W 73.1(3) 7_334 .
O5 Tb1 O7X 78.8(3) 7_334 .
O7 Tb1 O1W 135.8(3) . .
O7 Tb1 O2W 71.1(3) . .
O7 Tb1 O3W 8.8(4) . .
O7 Tb1 O4W 130.2(4) . .
O3W Tb1 O2W 69.9(3) . .
O3W Tb1 O4W 137.5(4) . .
O4W Tb1 O2W 132.6(3) . .
O7X Tb1 O1W 72.5(2) . .
O7X Tb1 O2W 136.9(3) . .
O7X Tb1 O7 125.7(4) . .
O7X Tb1 O3W 132.6(4) . .
O7X Tb1 O4W 5.7(4) . .
C1 O1 Tb1 161.4(5) . .
Tb1 O1W H1WA 133.9 . .
Tb1 O1W H1WB 111.8 . .
H1WA O1W H1WB 109.3 . .
C1 O2 Tb1 141.1(4) . 7_333
Tb1 O2W H2WA 116.6 . .
Tb1 O2W H2WB 119.9 . .
H2WA O2W H2WB 110.2 . .
C5 O3 C2 108.9(5) . .
C6 O4 Tb1 163.3(5) . .
C6 O5 Tb1 130.2(4) . 7_334
C10 O6 C7 109.4(5) . .
O1 C1 O2 125.4(6) . .
O1 C1 C2 117.4(5) . .
O2 C1 C2 117.2(5) . .
O3 C2 C1 120.0(4) . .
O3 C2 C3 108.2(5) . .
C3 C2 C1 131.8(5) . .
C2 C3 H3 126.2 . .
C2 C3 C4 107.7(5) . .
C4 C3 H3 126.2 . .
C3 C4 H4 127.2 . .
C5 C4 C3 105.6(6) . .
C5 C4 H4 127.2 . .
O3 C5 C4 109.6(6) . .
O3 C5 H5 125.2 . .
C4 C5 H5 125.2 . .
O4 C6 O5 125.1(6) . .
O4 C6 C7 117.1(5) . .
O5 C6 C7 117.8(5) . .
O6 C7 C6 119.4(5) . .
O6 C7 C8 109.1(5) . .
C8 C7 C6 131.5(5) . .
C7 C8 H8 127.2 . .
C7 C8 C9 105.5(5) . .
C9 C8 H8 127.2 . .
C8 C9 H9 126.0 . .
C10 C9 C8 108.1(5) . .
C10 C9 H9 126.0 . .
O6 C10 C9 107.9(5) . .
O6 C10 H10 126.0 . .
C9 C10 H10 126.0 . .
Tb1 O7 H3WA 137.8 . .
Tb1 O7 H3WB 103.7 . .
C11 O7 Tb1 138.3(10) . .
C11 O7 H3WA 73.1 . .
C11 O7 H3WB 34.9 . .
H3WA O7 H3WB 99.4 . .
C12 O9 C15 108.0 . .
O9 C12 C13 108.0 . .
C11 C12 O9 116.5(9) . .
C11 C12 C13 135.0(9) . .
C12 C13 H13 126.0 . .
C14 C13 C12 108.0 . .
C14 C13 H13 126.0 . .
C13 C14 H14 126.0 . .
C15 C14 C13 108.0 . .
C15 C14 H14 126.0 . .
O9 C15 H15 126.0 . .
C14 C15 O9 108.0 . .
C14 C15 H15 126.0 . .
O7 C11 H3WA 36.4 . .
O7 C11 H3WB 42.8 . .
O8 C11 O7 126.3(12) . .
O8 C11 C12 114.0(12) . .
O8 C11 H3WA 162.3 . .
O8 C11 H3WB 89.8 . .
C12 C11 O7 118.9(11) . .
C12 C11 H3WA 83.7 . .
C12 C11 H3WB 152.7 . .
H3WA C11 H3WB 73.0 . .
Tb1 O3W H3WA 134.1 . .
Tb1 O3W H3WB 105.7 . .
H3WA O3W H3WB 119.3 . .
O8X C11X C12X 115.7(12) . .
O8X C11X O7X 125.5(12) . .
O8X C11X H4WA 99.9 . .
O8X C11X H4WB 134.0 . .
C12X C11X O7X 117.0(11) . .
C12X C11X H4WA 144.1 . .
C12X C11X H4WB 95.7 . .
O7X C11X H4WA 27.6 . .
O7X C11X H4WB 28.7 . .
H4WA C11X H4WB 53.0 . .
C12X C13X H13X 126.0 . .
C14X C13X H13X 126.0 . .
C14X C13X C12X 108.0 . .
C11X C12X C13X 131.8(10) . .
C11X C12X O9X 119.6(10) . .
O9X C12X C13X 108.0 . .
C12X O9X C15X 108.0 . .
O9X C15X H15X 126.0 . .
C14X C15X O9X 108.0 . .
C14X C15X H15X 126.0 . .
C13X C14X H14X 126.0 . .
C15X C14X C13X 108.0 . .
C15X C14X H14X 126.0 . .
Tb1 O4W H4WA 113.5 . .
Tb1 O4W H4WB 107.6 . .
H4WA O4W H4WB 94.9 . .
Tb1 O7X H4WA 119.4 . .
Tb1 O7X H4WB 128.9 . .
C11X O7X Tb1 136.0(8) . .
C11X O7X H4WA 16.6 . .
C11X O7X H4WB 84.9 . .
H4WA O7X H4WB 98.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.307(4) .
Tb1 O1W 2.399(5) .
Tb1 O2 2.329(4) 7_333
Tb1 O2W 2.542(4) .
Tb1 O4 2.295(4) .
Tb1 O5 2.358(5) 7_334
Tb1 O7 2.395(13) .
Tb1 O3W 2.464(13) .
Tb1 O4W 2.506(16) .
Tb1 O7X 2.372(14) .
O1 C1 1.244(6) .
O1W H1WA 0.8656 .
O1W H1WB 0.8600 .
O2 Tb1 2.329(4) 7_333
O2 C1 1.244(6) .
O2W H2WA 0.8539 .
O2W H2WB 0.8529 .
O3 C2 1.375(6) .
O3 C5 1.370(6) .
O4 C6 1.242(6) .
O5 Tb1 2.358(5) 7_334
O5 C6 1.247(6) .
O6 C7 1.380(6) .
O6 C10 1.365(6) .
C1 C2 1.442(8) .
C2 C3 1.4190(8) .
C3 H3 0.9300 .
C3 C4 1.4195(8) .
C4 H4 0.9300 .
C4 C5 1.4191(8) .
C5 H5 0.9300 .
C6 C7 1.448(8) .
C7 C8 1.4191(8) .
C8 H8 0.9300 .
C8 C9 1.4194(8) .
C9 H9 0.9300 .
C9 C10 1.4192(8) .
C10 H10 0.9300 .
O7 C11 1.415(14) .
O7 H3WA 0.8919 .
O7 H3WB 0.9849 .
O8 C11 1.284(15) .
O9 C12 1.4200 .
O9 C15 1.4200 .
C12 C13 1.4200 .
C12 C11 1.392(14) .
C13 H13 0.9300 .
C13 C14 1.4200 .
C14 H14 0.9300 .
C14 C15 1.4200 .
C15 H15 0.9300 .
C11 H3WB 0.8281 .
O3W H3WA 0.8467 .
O3W H3WB 0.8139 .
O8X C11X 1.293(15) .
C11X C12X 1.410(14) .
C11X O7X 1.424(13) .
C11X H4WA 0.5842 .
C13X H13X 0.9300 .
C13X C12X 1.4200 .
C13X C14X 1.4200 .
C12X O9X 1.4200 .
O9X C15X 1.4200 .
C15X H15X 0.9300 .
C15X C14X 1.4200 .
C14X H14X 0.9300 .
O4W H4WA 0.8573 .
O4W H4WB 0.8856 .
O7X H4WA 0.9459 .
O7X H4WB 0.7462 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Tb1 O1 C1 O2 -84.5(16) . . . .
Tb1 O1 C1 C2 97.6(14) . . . .
Tb1 O2 C1 O1 15.1(12) 7_333 . . .
Tb1 O2 C1 C2 -167.0(5) 7_333 . . .
Tb1 O4 C6 O5 110.8(16) . . . .
Tb1 O4 C6 C7 -69.7(18) . . . .
Tb1 O5 C6 O4 -8.8(10) 7_334 . . .
Tb1 O5 C6 C7 171.7(4) 7_334 . . .
Tb1 O7 C11 O8 29(2) . . . .
Tb1 O7 C11 C12 -161.7(11) . . . .
O1 Tb1 O4 C6 49.3(17) . . . .
O1 Tb1 O7 C11 154.3(15) . . . .
O1 Tb1 O7X C11X -96.9(13) . . . .
O1 C1 C2 O3 175.3(6) . . . .
O1 C1 C2 C3 -6.8(11) . . . .
O1W Tb1 O1 C1 -69.6(14) . . . .
O1W Tb1 O4 C6 -29.4(16) . . . .
O1W Tb1 O7 C11 100.2(14) . . . .
O1W Tb1 O7X C11X -9.2(12) . . . .
O2 Tb1 O1 C1 76.6(14) 7_333 . . .
O2 Tb1 O4 C6 163.3(15) 7_333 . . .
O2 Tb1 O7 C11 -100.9(14) 7_333 . . .
O2 Tb1 O7X C11X 160.6(13) 7_333 . . .
O2 C1 C2 O3 -2.8(9) . . . .
O2 C1 C2 C3 175.1(7) . . . .
O2W Tb1 O1 C1 148.9(13) . . . .
O2W Tb1 O4 C6 -170.7(17) . . . .
O2W Tb1 O7 C11 -23.1(13) . . . .
O2W Tb1 O7X C11X 116.0(12) . . . .
O3 C2 C3 C4 0.5(8) . . . .
O4 Tb1 O1 C1 -137.4(14) . . . .
O4 Tb1 O7 C11 51.5(14) . . . .
O4 Tb1 O7X C11X -15.2(16) . . . .
O4 C6 C7 O6 -176.3(6) . . . .
O4 C6 C7 C8 3.1(12) . . . .
O5 Tb1 O1 C1 -9.5(16) 7_334 . . .
O5 Tb1 O4 C6 -107.4(17) 7_334 . . .
O5 Tb1 O7 C11 -43.7(16) 7_334 . . .
O5 Tb1 O7X C11X 76.2(13) 7_334 . . .
O5 C6 C7 O6 3.2(10) . . . .
O5 C6 C7 C8 -177.4(7) . . . .
O6 C7 C8 C9 -1.0(9) . . . .
C1 C2 C3 C4 -177.6(7) . . . .
C2 O3 C5 C4 0.7(9) . . . .
C2 C3 C4 C5 -0.1(9) . . . .
C3 C4 C5 O3 -0.4(10) . . . .
C5 O3 C2 C1 177.6(6) . . . .
C5 O3 C2 C3 -0.8(8) . . . .
C6 C7 C8 C9 179.6(8) . . . .
C7 O6 C10 C9 1.0(9) . . . .
C7 C8 C9 C10 1.6(10) . . . .
C8 C9 C10 O6 -1.6(10) . . . .
C10 O6 C7 C6 179.5(6) . . . .
C10 O6 C7 C8 0.0(8) . . . .
O7 Tb1 O1 C1 145.1(14) . . . .
O7 Tb1 O4 C6 116.7(17) . . . .
O7 Tb1 O7X C11X -143.6(12) . . . .
O9 C12 C13 C14 0.0 . . . .
O9 C12 C11 O7 10.3(17) . . . .
O9 C12 C11 O8 -179.1(11) . . . .
C12 O9 C15 C14 0.0 . . . .
C12 C13 C14 C15 0.0 . . . .
C13 C12 C11 O7 -160.7(11) . . . .
C13 C12 C11 O8 10(2) . . . .
C13 C14 C15 O9 0.0 . . . .
C15 O9 C12 C13 0.0 . . . .
C15 O9 C12 C11 -173.4(13) . . . .
C11 C12 C13 C14 171.6(16) . . . .
O3W Tb1 O1 C1 154.3(14) . . . .
O3W Tb1 O4 C6 115.7(17) . . . .
O3W Tb1 O7 C11 58(3) . . . .
O3W Tb1 O7X C11X -136.6(12) . . . .
O8X C11X C12X C13X 14.7(19) . . . .
O8X C11X C12X O9X -175.2(11) . . . .
O8X C11X O7X Tb1 26(2) . . . .
C11X C12X O9X C15X -172.2(12) . . . .
C13X C12X O9X C15X 0.0 . . . .
C12X C11X O7X Tb1 -169.6(9) . . . .
C12X C13X C14X C15X 0.0 . . . .
C12X O9X C15X C14X 0.0 . . . .
O9X C15X C14X C13X 0.0 . . . .
C14X C13X C12X C11X 170.9(14) . . . .
C14X C13X C12X O9X 0.0 . . . .
O4W Tb1 O1 C1 3.2(14) . . . .
O4W Tb1 O4 C6 -32.3(18) . . . .
O4W Tb1 O7 C11 -153.5(13) . . . .
O4W Tb1 O7X C11X 72(3) . . . .
O7X Tb1 O1 C1 4.3(14) . . . .
O7X Tb1 O4 C6 -23.2(18) . . . .
O7X Tb1 O7 C11 -157.8(13) . . . .
O7X C11X C12X C13X -150.9(10) . . . .
O7X C11X C12X O9X 19.2(16) . . . .
