#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224817.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224817
loop_
_publ_author_name
'Zhu, Yi-Min'
'Feng, Pei-Pei'
'Yang, Yang-Yi'
'Ng, Seik Weng'
_publ_section_title
;Bis(μ-4-hydroxybenzoato-κ²O:O')bis[triaquabis(4-hydroxybenzoato)-κO;κ²O,O'-terbium(III)]
 decahydrate
;
_journal_coeditor_code           XU2706
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m54
_journal_page_last               m55
_journal_paper_doi               10.1107/S1600536809052489
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Tb2 (C7 H5 O3)6 (H2 O)6], 10H2 O'
_chemical_formula_moiety         'C42 H42 O24 Tb2, 10(H2 O)'
_chemical_formula_sum            'C42 H62 O34 Tb2'
_chemical_formula_weight         1428.76
_chemical_name_systematic
;
Bis(μ-4-hydroxybenzoato-κ²O:O')bis[triaquabis(4-
hydroxybenzoato)-κO;κ²O,O'-terbium(III)] decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.4630(10)
_cell_angle_beta                 101.6900(10)
_cell_angle_gamma                105.2490(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8308(5)
_cell_length_b                   11.3337(6)
_cell_length_c                   11.5128(6)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     1332.37(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.6246
_exptl_absorpt_correction_T_min  0.3598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0407P)²+0.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                5391
_reflns_number_total             5756
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2706.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224817
_cod_database_fobs_code          2224817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 0.521099(9) 0.392335(9) 0.316629(8) 0.01393(5) Uani d . 1 . .
O O1 0.68247(16) 0.52500(16) 0.22113(15) 0.0219(4) Uani d . 1 . .
O O2 0.71938(16) 0.35118(15) 0.28025(15) 0.0189(3) Uani d . 1 . .
O O3 1.25530(17) 0.60503(18) 0.13235(17) 0.0243(4) Uani d D 1 . .
H H3 1.262(3) 0.6687(19) 0.095(3) 0.036 Uiso d D 1 . .
O O4 0.44616(17) 0.20553(16) 0.21445(16) 0.0233(4) Uani d . 1 . .
O O5 0.44536(17) 0.00991(16) 0.21119(16) 0.0236(4) Uani d . 1 . .
O O6 -0.15974(18) -0.03603(17) 0.16884(18) 0.0280(4) Uani d D 1 . .
H H6 -0.192(3) 0.023(2) 0.171(3) 0.042 Uiso d D 1 . .
O O7 0.66267(16) 0.51402(16) 0.47709(14) 0.0207(3) Uani d . 1 . .
O O8 0.65933(16) 0.66801(16) 0.59555(15) 0.0209(4) Uani d . 1 . .
O O9 1.23480(17) 0.85877(17) 0.50180(16) 0.0220(4) Uani d D 1 . .
H H9 1.262(3) 0.9320(13) 0.529(3) 0.033 Uiso d D 1 . .
O O1w 0.56576(17) 0.25542(17) 0.47360(16) 0.0241(4) Uani d D 1 . .
H H11 0.509(2) 0.206(2) 0.502(3) 0.036 Uiso d D 1 . .
H H12 0.6353(16) 0.234(3) 0.487(3) 0.036 Uiso d D 1 . .
O O2w 0.40382(18) 0.41807(17) 0.12181(15) 0.0233(4) Uani d D 1 . .
H H21 0.405(3) 0.4895(13) 0.102(2) 0.035 Uiso d D 1 . .
H H22 0.426(3) 0.380(2) 0.071(2) 0.035 Uiso d D 1 . .
O O3w 0.44922(17) 0.57723(16) 0.32029(15) 0.0201(3) Uani d D 1 . .
H H31 0.397(2) 0.593(3) 0.2625(14) 0.030 Uiso d D 1 . .
H H32 0.428(3) 0.593(3) 0.3838(13) 0.030 Uiso d D 1 . .
O O4w 0.39635(19) 0.08545(18) 0.59456(16) 0.0267(4) Uani d D 1 . .
H H41 0.358(3) 0.130(3) 0.624(2) 0.040 Uiso d D 1 . .
H H42 0.450(3) 0.066(3) 0.6490(19) 0.040 Uiso d D 1 . .
O O5w 0.4872(2) 0.3305(2) -0.05591(17) 0.0309(4) Uani d D 1 . .
H H51 0.421(2) 0.294(3) -0.111(2) 0.046 Uiso d D 1 . .
H H52 0.530(3) 0.278(2) -0.037(3) 0.046 Uiso d D 1 . .
O O6w 0.69870(17) 0.12258(17) 0.18465(16) 0.0235(4) Uani d D 1 . .
H H61 0.711(3) 0.1957(12) 0.211(3) 0.035 Uiso d D 1 . .
H H62 0.6246(17) 0.082(2) 0.194(3) 0.035 Uiso d D 1 . .
O O7w 0.6606(2) 0.18314(17) -0.04660(16) 0.0286(4) Uani d D 1 . .
H H71 0.676(3) 0.160(3) 0.0230(11) 0.043 Uiso d D 1 . .
H H72 0.627(3) 0.1215(18) -0.0936(19) 0.043 Uiso d D 1 . .
O O8w -0.30680(19) -0.22701(18) 0.26414(18) 0.0301(4) Uani d D 1 . .
H H81 -0.280(3) -0.2897(17) 0.276(3) 0.045 Uiso d D 1 . .
H H82 -0.249(2) -0.172(2) 0.242(3) 0.045 Uiso d D 1 . .
C C1 0.7539(2) 0.4523(2) 0.2315(2) 0.0169(5) Uani d . 1 . .
C C2 0.8802(2) 0.4855(2) 0.19285(19) 0.0163(4) Uani d . 1 . .
C C3 0.9139(2) 0.5908(2) 0.1316(2) 0.0190(5) Uani d . 1 . .
H H3A 0.8513 0.6352 0.1057 0.023 Uiso calc R 1 . .
C C4 1.0383(2) 0.6307(2) 0.1084(2) 0.0186(5) Uani d . 1 . .
H H4 1.0609 0.7020 0.0660 0.022 Uiso calc R 1 . .
C C5 1.1296(2) 0.5662(2) 0.1474(2) 0.0177(5) Uani d . 1 . .
C C6 1.0956(2) 0.4574(2) 0.2042(2) 0.0188(5) Uani d . 1 . .
H H6A 1.1572 0.4112 0.2268 0.023 Uiso calc R 1 . .
C C7 0.9713(2) 0.4181(2) 0.22698(19) 0.0178(5) Uani d . 1 . .
H H7 0.9475 0.3446 0.2661 0.021 Uiso calc R 1 . .
C C8 0.3871(2) 0.0935(2) 0.2068(2) 0.0184(5) Uani d . 1 . .
C C9 0.2416(2) 0.0589(2) 0.1919(2) 0.0168(4) Uani d . 1 . .
C C10 0.1763(2) -0.0536(2) 0.2258(2) 0.0206(5) Uani d . 1 . .
H H10 0.2237 -0.1109 0.2542 0.025 Uiso calc R 1 . .
C C11 0.0414(2) -0.0831(2) 0.2184(2) 0.0224(5) Uani d . 1 . .
H H11A -0.0027 -0.1592 0.2440 0.027 Uiso calc R 1 . .
C C12 -0.0276(2) -0.0015(2) 0.1740(2) 0.0201(5) Uani d . 1 . .
C C13 0.0352(2) 0.1103(2) 0.1364(2) 0.0214(5) Uani d . 1 . .
H H13 -0.0135 0.1651 0.1034 0.026 Uiso calc R 1 . .
C C14 0.1704(2) 0.1410(2) 0.1477(2) 0.0207(5) Uani d . 1 . .
H H14 0.2146 0.2185 0.1251 0.025 Uiso calc R 1 . .
C C15 0.7152(2) 0.6180(2) 0.53115(19) 0.0159(4) Uani d . 1 . .
C C16 0.8513(2) 0.6851(2) 0.52099(19) 0.0153(4) Uani d . 1 . .
C C17 0.9058(2) 0.8072(2) 0.56448(19) 0.0167(4) Uani d . 1 . .
H H17 0.8550 0.8494 0.5982 0.020 Uiso calc R 1 . .
C C18 1.0337(2) 0.8673(2) 0.5587(2) 0.0187(5) Uani d . 1 . .
H H18 1.0704 0.9503 0.5883 0.022 Uiso calc R 1 . .
C C19 1.1080(2) 0.8052(2) 0.5093(2) 0.0177(5) Uani d . 1 . .
C C20 1.0543(2) 0.6841(2) 0.4635(2) 0.0187(5) Uani d . 1 . .
H H20 1.1045 0.6427 0.4282 0.022 Uiso calc R 1 . .
C C21 0.9260(2) 0.6245(2) 0.4702(2) 0.0176(5) Uani d . 1 . .
H H21A 0.8890 0.5418 0.4398 0.021 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Tb1 O7 . . 147.98(6) ?
O4 Tb1 O8 . 2_666 86.52(6) ?
O7 Tb1 O8 . 2_666 97.15(6) ?
O4 Tb1 O2w . . 71.93(6) ?
O7 Tb1 O2w . . 138.23(6) ?
O8 Tb1 O2w 2_666 . 97.25(6) ?
O4 Tb1 O3w . . 136.40(6) ?
O7 Tb1 O3w . . 74.94(6) ?
O8 Tb1 O3w 2_666 . 77.43(6) ?
O2w Tb1 O3w . . 70.33(6) ?
O4 Tb1 O2 . . 76.79(6) ?
O7 Tb1 O2 . . 83.64(6) ?
O8 Tb1 O2 2_666 . 147.37(6) ?
O2w Tb1 O2 . . 103.72(6) ?
O3w Tb1 O2 . . 133.16(6) ?
O4 Tb1 O1 . . 108.71(6) ?
O7 Tb1 O1 . . 78.16(6) ?
O8 Tb1 O1 2_666 . 158.46(6) ?
O2w Tb1 O1 . . 74.23(6) ?
O3w Tb1 O1 . . 81.06(6) ?
O2 Tb1 O1 . . 53.69(6) ?
O4 Tb1 O1w . . 78.28(6) ?
O7 Tb1 O1w . . 73.07(6) ?
O8 Tb1 O1w 2_666 . 70.82(6) ?
O2w Tb1 O1w . . 148.59(6) ?
O3w Tb1 O1w . . 130.93(6) ?
O2 Tb1 O1w . . 78.37(6) ?
O1 Tb1 O1w . . 126.13(6) ?
C1 O1 Tb1 . . 93.28(14) ?
C1 O2 Tb1 . . 93.32(14) ?
C5 O3 H3 . . 107(2) ?
C8 O4 Tb1 . . 150.98(16) ?
C12 O6 H6 . . 114(2) ?
C15 O7 Tb1 . . 150.17(16) ?
C15 O8 Tb1 . 2_666 136.88(15) ?
C19 O9 H9 . . 113(2) ?
Tb1 O1w H11 . . 125.7(19) ?
Tb1 O1w H12 . . 121.8(19) ?
H11 O1w H12 . . 109.2(16) ?
Tb1 O2w H21 . . 118(2) ?
Tb1 O2w H22 . . 110(2) ?
H21 O2w H22 . . 110.7(16) ?
Tb1 O3w H31 . . 121(2) ?
Tb1 O3w H32 . . 114.7(19) ?
H31 O3w H32 . . 109.5(16) ?
H41 O4w H42 . . 108.8(16) ?
H51 O5w H52 . . 105.4(15) ?
H61 O6w H62 . . 108.3(16) ?
H71 O7w H72 . . 108.9(16) ?
H81 O8w H82 . . 109.5(16) ?
O1 C1 O2 . . 119.7(2) ?
O1 C1 C2 . . 120.5(2) ?
O2 C1 C2 . . 119.7(2) ?
C3 C2 C7 . . 119.6(2) ?
C3 C2 C1 . . 120.0(2) ?
C7 C2 C1 . . 120.2(2) ?
C4 C3 C2 . . 120.2(2) ?
C4 C3 H3A . . 119.9 ?
C2 C3 H3A . . 119.9 ?
C3 C4 C5 . . 119.7(2) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
O3 C5 C4 . . 122.0(2) ?
O3 C5 C6 . . 117.2(2) ?
C4 C5 C6 . . 120.8(2) ?
C7 C6 C5 . . 119.1(2) ?
C7 C6 H6A . . 120.4 ?
C5 C6 H6A . . 120.4 ?
C6 C7 C2 . . 120.5(2) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
O4 C8 O5 . . 122.9(2) ?
O4 C8 C9 . . 117.9(2) ?
O5 C8 C9 . . 119.2(2) ?
C10 C9 C14 . . 119.2(2) ?
C10 C9 C8 . . 120.3(2) ?
C14 C9 C8 . . 120.4(2) ?
C9 C10 C11 . . 120.4(2) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 119.7(2) ?
C12 C11 H11A . . 120.2 ?
C10 C11 H11A . . 120.2 ?
O6 C12 C11 . . 116.8(2) ?
O6 C12 C13 . . 122.2(2) ?
C11 C12 C13 . . 121.0(2) ?
C14 C13 C12 . . 119.1(2) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C9 . . 120.6(2) ?
C13 C14 H14 . . 119.7 ?
C9 C14 H14 . . 119.7 ?
O8 C15 O7 . . 123.1(2) ?
O8 C15 C16 . . 117.9(2) ?
O7 C15 C16 . . 119.0(2) ?
C21 C16 C17 . . 119.4(2) ?
C21 C16 C15 . . 119.8(2) ?
C17 C16 C15 . . 120.8(2) ?
C18 C17 C16 . . 120.3(2) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.7(2) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
O9 C19 C18 . . 122.6(2) ?
O9 C19 C20 . . 116.8(2) ?
C18 C19 C20 . . 120.6(2) ?
C21 C20 C19 . . 119.2(2) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C20 C21 C16 . . 120.7(2) ?
C20 C21 H21A . . 119.7 ?
C16 C21 H21A . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O4 . 2.2791(17) ?
Tb1 O7 . 2.3162(16) ?
Tb1 O8 2_666 2.3276(16) ?
Tb1 O2w . 2.4042(17) ?
Tb1 O3w . 2.4227(18) ?
Tb1 O2 . 2.4276(16) ?
Tb1 O1 . 2.4388(17) ?
Tb1 O1w . 2.4482(17) ?
O1 C1 . 1.262(3) ?
O2 C1 . 1.280(3) ?
O3 C5 . 1.364(3) ?
O3 H3 . 0.837(10) ?
O4 C8 . 1.256(3) ?
O5 C8 . 1.265(3) ?
O6 C12 . 1.370(3) ?
O6 H6 . 0.833(10) ?
O7 C15 . 1.262(3) ?
O8 C15 . 1.262(3) ?
O8 Tb1 2_666 2.3276(16) ?
O9 C19 . 1.368(3) ?
O9 H9 . 0.841(10) ?
O1w H11 . 0.839(10) ?
O1w H12 . 0.834(10) ?
O2w H21 . 0.838(10) ?
O2w H22 . 0.832(10) ?
O3w H31 . 0.835(10) ?
O3w H32 . 0.840(10) ?
O4w H41 . 0.837(10) ?
O4w H42 . 0.840(10) ?
O5w H51 . 0.861(10) ?
O5w H52 . 0.852(10) ?
O6w H61 . 0.846(10) ?
O6w H62 . 0.841(10) ?
O7w H71 . 0.842(10) ?
O7w H72 . 0.833(10) ?
O8w H81 . 0.836(10) ?
O8w H82 . 0.840(10) ?
C1 C2 . 1.480(3) ?
C2 C3 . 1.394(3) ?
C2 C7 . 1.398(3) ?
C3 C4 . 1.385(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.398(3) ?
C6 C7 . 1.383(3) ?
C6 H6A . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.494(3) ?
C9 C10 . 1.387(3) ?
C9 C14 . 1.395(4) ?
C10 C11 . 1.395(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.375(4) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.389(4) ?
C13 C14 . 1.392(3) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.499(3) ?
C16 C21 . 1.395(3) ?
C16 C17 . 1.397(3) ?
C17 C18 . 1.389(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.394(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.394(3) ?
C20 C21 . 1.394(3) ?
C20 H20 . 0.9500 ?
C21 H21A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O7w 2_765 0.840(10) 1.82(2) 2.612(3) 158(3) y
O6 H6 O6w 1_455 0.830(10) 1.870(10) 2.678(3) 165(4) y
O9 H9 O4w 1_665 0.840(10) 1.98(2) 2.763(3) 156(3) y
O1w H11 O4w . 0.840(10) 2.040(10) 2.870(3) 171(3) y
O1w H12 O9 2_766 0.830(10) 1.960(10) 2.766(3) 164(3) y
O2w H22 O5w . 0.830(10) 1.860(10) 2.678(3) 167(3) y
O2w H21 O5w 2_665 0.840(10) 2.20(2) 2.952(3) 150(3) y
O3w H31 O3 1_455 0.840(10) 1.950(10) 2.777(3) 171(3) y
O3w H32 O7 2_666 0.840(10) 2.25(2) 2.916(2) 137(3) y
O4w H41 O8w 2_556 0.840(10) 1.940(10) 2.753(3) 163(3) y
O4w H42 O5 2_656 0.840(10) 2.100(10) 2.927(3) 169(3) y
O5w H52 O7w . 0.850(10) 2.01(2) 2.811(3) 157(3) y
O5w H51 O8w 2 0.860(10) 1.960(10) 2.791(3) 163(3) y
O6w H61 O2 . 0.850(10) 1.900(10) 2.743(2) 172(3) y
O6w H62 O5 . 0.840(10) 1.950(10) 2.785(2) 171(3) y
O7w H71 O6w . 0.840(10) 1.900(10) 2.732(3) 172(3) y
O7w H72 O5 2_655 0.830(10) 1.890(10) 2.725(3) 175(3) y
O8w H81 O1 1_445 0.840(10) 2.10(2) 2.818(3) 144(3) y
O8w H82 O6 . 0.840(10) 1.900(10) 2.713(3) 164(3) y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Tb1 O1 C1 . . . . -56.96(14) ?
O7 Tb1 O1 C1 . . . . 90.56(14) ?
O8 Tb1 O1 C1 2_666 . . . 169.90(15) ?
O2w Tb1 O1 C1 . . . . -121.11(14) ?
O3w Tb1 O1 C1 . . . . 166.92(14) ?
O2 Tb1 O1 C1 . . . . -0.22(12) ?
O1w Tb1 O1 C1 . . . . 31.99(16) ?
O4 Tb1 O2 C1 . . . . 125.77(14) ?
O7 Tb1 O2 C1 . . . . -79.74(13) ?
O8 Tb1 O2 C1 2_666 . . . -173.07(12) ?
O2w Tb1 O2 C1 . . . . 58.44(14) ?
O3w Tb1 O2 C1 . . . . -17.32(16) ?
O1 Tb1 O2 C1 . . . . 0.22(12) ?
O1w Tb1 O2 C1 . . . . -153.71(14) ?
O7 Tb1 O4 C8 . . . . 66.9(4) ?
O8 Tb1 O4 C8 2_666 . . . -31.0(3) ?
O2w Tb1 O4 C8 . . . . -129.8(3) ?
O3w Tb1 O4 C8 . . . . -98.7(3) ?
O2 Tb1 O4 C8 . . . . 120.8(3) ?
O1 Tb1 O4 C8 . . . . 164.6(3) ?
O1w Tb1 O4 C8 . . . . 40.1(3) ?
O4 Tb1 O7 C15 . . . . 169.6(3) ?
O8 Tb1 O7 C15 2_666 . . . -95.6(3) ?
O2w Tb1 O7 C15 . . . . 13.8(3) ?
O3w Tb1 O7 C15 . . . . -20.7(3) ?
O2 Tb1 O7 C15 . . . . 117.3(3) ?
O1 Tb1 O7 C15 . . . . 63.1(3) ?
O1w Tb1 O7 C15 . . . . -163.0(3) ?
Tb1 O1 C1 O2 . . . . 0.4(2) ?
Tb1 O1 C1 C2 . . . . -176.78(18) ?
Tb1 O2 C1 O1 . . . . -0.4(2) ?
Tb1 O2 C1 C2 . . . . 176.80(18) ?
O1 C1 C2 C3 . . . . -7.7(3) ?
O2 C1 C2 C3 . . . . 175.1(2) ?
O1 C1 C2 C7 . . . . 166.3(2) ?
O2 C1 C2 C7 . . . . -10.8(3) ?
C7 C2 C3 C4 . . . . -2.3(3) ?
C1 C2 C3 C4 . . . . 171.8(2) ?
C2 C3 C4 C5 . . . . -0.6(4) ?
C3 C4 C5 O3 . . . . -176.5(2) ?
C3 C4 C5 C6 . . . . 3.5(3) ?
O3 C5 C6 C7 . . . . 176.6(2) ?
C4 C5 C6 C7 . . . . -3.4(3) ?
C5 C6 C7 C2 . . . . 0.5(3) ?
C3 C2 C7 C6 . . . . 2.3(3) ?
C1 C2 C7 C6 . . . . -171.8(2) ?
Tb1 O4 C8 O5 . . . . -108.1(3) ?
Tb1 O4 C8 C9 . . . . 72.0(4) ?
O4 C8 C9 C10 . . . . -156.2(2) ?
O5 C8 C9 C10 . . . . 23.8(3) ?
O4 C8 C9 C14 . . . . 21.5(3) ?
O5 C8 C9 C14 . . . . -158.5(2) ?
C14 C9 C10 C11 . . . . -1.5(4) ?
C8 C9 C10 C11 . . . . 176.2(2) ?
C9 C10 C11 C12 . . . . 1.9(4) ?
C10 C11 C12 O6 . . . . 179.8(2) ?
C10 C11 C12 C13 . . . . -0.1(4) ?
O6 C12 C13 C14 . . . . 178.0(2) ?
C11 C12 C13 C14 . . . . -2.1(4) ?
C12 C13 C14 C9 . . . . 2.4(4) ?
C10 C9 C14 C13 . . . . -0.7(4) ?
C8 C9 C14 C13 . . . . -178.4(2) ?
Tb1 O8 C15 O7 2_666 . . . 14.8(4) ?
Tb1 O8 C15 C16 2_666 . . . -163.99(16) ?
Tb1 O7 C15 O8 . . . . 81.1(4) ?
Tb1 O7 C15 C16 . . . . -100.2(3) ?
O8 C15 C16 C21 . . . . 167.8(2) ?
O7 C15 C16 C21 . . . . -11.1(3) ?
O8 C15 C16 C17 . . . . -10.6(3) ?
O7 C15 C16 C17 . . . . 170.5(2) ?
C21 C16 C17 C18 . . . . -0.9(3) ?
C15 C16 C17 C18 . . . . 177.6(2) ?
C16 C17 C18 C19 . . . . 0.0(3) ?
C17 C18 C19 O9 . . . . -179.5(2) ?
C17 C18 C19 C20 . . . . 1.2(4) ?
O9 C19 C20 C21 . . . . 179.2(2) ?
C18 C19 C20 C21 . . . . -1.5(4) ?
C19 C20 C21 C16 . . . . 0.5(3) ?
C17 C16 C21 C20 . . . . 0.6(3) ?
C15 C16 C21 C20 . . . . -177.8(2) ?
