#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210264.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_7210264
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Chen, Xin'
'Zhang, Hong'
_publ_section_title
;
 Coordination polymers of lanthanide complexes with benzene dicarboxylato
 ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6340
_journal_paper_doi               10.1039/c3ce40357b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C33 H22 O11 Tb, H2 O'
_chemical_formula_sum            'C33 H24 O12 Tb'
_chemical_formula_weight         771.44
_chemical_melting_point          ?
_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                102.938(14)
_cell_angle_beta                 111.170(17)
_cell_angle_gamma                100.561(14)
_cell_formula_units_Z            2
_cell_length_a                   10.3248(19)
_cell_length_b                   11.3302(18)
_cell_length_c                   14.087(3)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4129
_cell_measurement_theta_min      2.9482
_cell_volume                     1433.1(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9427
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0331
_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)+(0.0245P)²+1.0965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                5190
_reflns_number_total             5739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40357b.txt
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1433.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.112647(19) 0.063955(17) 0.657762(15) 0.01420(7) Uani 1 1 d .
C1 C -0.0159(4) 0.2393(4) 0.4954(3) 0.0176(9) Uani 1 1 d .
C2 C -0.0123(4) 0.3737(4) 0.4975(3) 0.0161(9) Uani 1 1 d .
C3 C 0.1061(4) 0.4713(4) 0.5765(3) 0.0201(9) Uani 1 1 d .
H3 H 0.1773 0.4524 0.6287 0.024 Uiso 1 1 calc R
C4 C -0.1209(4) 0.4037(4) 0.4207(3) 0.0194(9) Uani 1 1 d .
C5 C -0.2575(4) 0.3065(4) 0.3410(3) 0.0206(9) Uani 1 1 d .
C6 C -0.2931(5) 0.2791(4) 0.2249(4) 0.0239(10) Uani 1 1 d .
C7 C -0.1894(5) 0.3215(5) 0.1907(4) 0.0394(13) Uani 1 1 d .
H7 H -0.0971 0.3719 0.2403 0.047 Uiso 1 1 calc R
C8 C -0.2234(7) 0.2888(7) 0.0824(5) 0.0548(17) Uani 1 1 d .
H8 H -0.1527 0.3163 0.0596 0.066 Uiso 1 1 calc R
C9 C -0.3589(7) 0.2169(7) 0.0083(5) 0.0563(17) Uani 1 1 d .
H9 H -0.3807 0.1964 -0.0646 0.068 Uiso 1 1 calc R
C10 C -0.4631(6) 0.1749(6) 0.0416(5) 0.0512(16) Uani 1 1 d .
H10 H -0.5553 0.1245 -0.0084 0.061 Uiso 1 1 calc R
C11 C -0.4304(5) 0.2075(5) 0.1488(4) 0.0348(12) Uani 1 1 d .
H11 H -0.5022 0.1810 0.1709 0.042 Uiso 1 1 calc R
C12 C 0.2000(4) -0.0066(4) 0.4333(4) 0.0188(9) Uani 1 1 d .
C13 C 0.3562(4) 0.0020(4) 0.4675(3) 0.0177(9) Uani 1 1 d .
C14 C 0.4272(4) 0.0185(4) 0.4016(4) 0.0215(9) Uani 1 1 d .
C15 C 0.4307(4) -0.0158(4) 0.5640(4) 0.0227(10) Uani 1 1 d .
H15 H 0.3830 -0.0265 0.6076 0.027 Uiso 1 1 calc R
C16 C 0.3593(5) 0.0396(5) 0.2954(4) 0.0308(12) Uani 1 1 d .
C17 C 0.2972(5) 0.1464(5) 0.2876(4) 0.0318(12) Uani 1 1 d .
C18 C 0.3158(6) 0.2371(5) 0.3780(5) 0.0463(15) Uani 1 1 d .
H18 H 0.3673 0.2320 0.4457 0.056 Uiso 1 1 calc R
C19 C 0.2560(8) 0.3382(7) 0.3671(6) 0.0679(19) Uani 1 1 d U
H19 H 0.2675 0.4014 0.4270 0.081 Uiso 1 1 calc R
C20 C 0.1804(7) 0.3406(7) 0.2656(7) 0.0641(18) Uani 1 1 d U
H20 H 0.1406 0.4070 0.2580 0.077 Uiso 1 1 calc R
C21 C 0.1608(7) 0.2527(7) 0.1771(6) 0.0633(19) Uani 1 1 d U
H21 H 0.1077 0.2576 0.1096 0.076 Uiso 1 1 calc R
C22 C 0.2201(5) 0.1550(7) 0.1869(5) 0.0547(18) Uani 1 1 d .
H22 H 0.2088 0.0940 0.1257 0.066 Uiso 1 1 calc R
C23 C 0.2975(4) 0.2861(4) 0.8189(4) 0.0219(9) Uani 1 1 d .
C24 C 0.4008(4) 0.3984(4) 0.9108(4) 0.0225(9) Uani 1 1 d .
C25 C 0.3912(5) 0.4219(4) 1.0091(4) 0.0246(10) Uani 1 1 d .
H25 H 0.3159 0.3687 1.0145 0.029 Uiso 1 1 calc R
C26 C 0.5120(4) 0.4801(4) 0.9022(4) 0.0223(9) Uani 1 1 d .
C27 C 0.5217(5) 0.4633(4) 0.7959(4) 0.0249(10) Uani 1 1 d .
C28 C 0.6367(5) 0.4141(4) 0.7788(4) 0.0293(11) Uani 1 1 d .
C29 C 0.6245(6) 0.3694(5) 0.6746(4) 0.0437(14) Uani 1 1 d .
H29 H 0.5415 0.3665 0.6173 0.052 Uiso 1 1 calc R
C30 C 0.7331(7) 0.3294(6) 0.6548(5) 0.0570(17) Uani 1 1 d U
H30 H 0.7219 0.2970 0.5846 0.068 Uiso 1 1 calc R
C31 C 0.8568(7) 0.3375(6) 0.7385(6) 0.0537(16) Uani 1 1 d U
H31 H 0.9320 0.3136 0.7256 0.064 Uiso 1 1 calc R
C32 C 0.8709(7) 0.3806(6) 0.8412(6) 0.0567(16) Uani 1 1 d U
H32 H 0.9557 0.3855 0.8980 0.068 Uiso 1 1 calc R
C33 C 0.7610(6) 0.4170(5) 0.8622(5) 0.0415(13) Uani 1 1 d .
H33 H 0.7707 0.4436 0.9325 0.050 Uiso 1 1 calc R
O1 O 0.0395(3) 0.2221(3) 0.5853(2) 0.0196(6) Uani 1 1 d .
O2 O -0.0692(3) 0.1577(3) 0.4061(2) 0.0237(7) Uani 1 1 d .
O3 O -0.3388(3) 0.2507(3) 0.3715(3) 0.0326(8) Uani 1 1 d .
O4 O 0.1551(3) 0.0286(3) 0.5045(2) 0.0194(6) Uani 1 1 d .
O5 O 0.1170(3) -0.0493(3) 0.3364(2) 0.0260(7) Uani 1 1 d .
O6 O 0.3655(4) -0.0278(4) 0.2185(3) 0.0527(11) Uani 1 1 d .
O7 O 0.3268(3) 0.2453(3) 0.7416(3) 0.0328(8) Uani 1 1 d .
O8 O 0.1820(3) 0.2312(3) 0.8209(2) 0.0272(7) Uani 1 1 d .
O9 O 0.4397(4) 0.4986(4) 0.7281(3) 0.0434(9) Uani 1 1 d .
O1W O 0.3380(4) 0.0220(3) 0.7625(3) 0.0398(9) Uani 1 1 d .
H1WA H 0.4252 0.0574 0.7752 0.048 Uiso 1 1 d R
H1WB H 0.3382 -0.0413 0.7855 0.048 Uiso 1 1 d R
O2W O 0.0985(4) -0.0344(4) 0.7963(3) 0.0451(10) Uani 1 1 d .
H2WA H 0.0563 -0.1130 0.7641 0.054 Uiso 1 1 d R
H2WB H 0.0808 -0.0143 0.8512 0.054 Uiso 1 1 d R
O3W O 0.9975(6) 0.8584(5) 0.0861(4) 0.0905(17) Uani 1 1 d .
H3WA H 1.0581 0.8987 0.1505 0.109 Uiso 1 1 d R
H3WB H 0.9216 0.8167 0.0879 0.109 Uiso 1 1 d R
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
O4 Tb1 O1 76.22(10) . .
O4 Tb1 O2 75.03(10) . 2_556
O1 Tb1 O2 136.67(10) . 2_556
O4 Tb1 O5 126.04(10) . 2_556
O1 Tb1 O5 77.23(10) . 2_556
O2 Tb1 O5 94.52(11) 2_556 2_556
O4 Tb1 O8 138.91(10) . .
O1 Tb1 O8 80.46(10) . .
O2 Tb1 O8 140.58(10) 2_556 .
O5 Tb1 O8 79.70(11) 2_556 .
O4 Tb1 O7 87.66(11) . .
O1 Tb1 O7 74.83(11) . .
O2 Tb1 O7 134.80(11) 2_556 .
O5 Tb1 O7 128.34(11) 2_556 .
O8 Tb1 O7 53.50(10) . .
O4 Tb1 O1W 92.85(11) . .
O1 Tb1 O1W 138.96(11) . .
O2 Tb1 O1W 74.21(11) 2_556 .
O5 Tb1 O1W 135.78(11) 2_556 .
O8 Tb1 O1W 83.05(12) . .
O7 Tb1 O1W 65.17(12) . .
O4 Tb1 O2W 141.89(11) . .
O1 Tb1 O2W 140.63(11) . .
O2 Tb1 O2W 69.19(12) 2_556 .
O5 Tb1 O2W 70.55(11) 2_556 .
O8 Tb1 O2W 72.17(12) . .
O7 Tb1 O2W 108.38(12) . .
O1W Tb1 O2W 65.44(11) . .
O4 Tb1 O4 75.94(10) . 2_556
O1 Tb1 O4 68.47(9) . 2_556
O2 Tb1 O4 73.55(9) 2_556 2_556
O5 Tb1 O4 50.70(9) 2_556 2_556
O8 Tb1 O4 125.20(10) . 2_556
O7 Tb1 O4 142.34(10) . 2_556
O1W Tb1 O4 147.62(11) . 2_556
O2W Tb1 O4 105.24(10) . 2_556
O4 Tb1 C12 101.30(11) . 2_556
O1 Tb1 C12 69.61(10) . 2_556
O2 Tb1 C12 85.10(11) 2_556 2_556
O5 Tb1 C12 24.88(11) 2_556 2_556
O8 Tb1 C12 101.59(12) . 2_556
O7 Tb1 C12 139.76(12) . 2_556
O1W Tb1 C12 151.02(11) . 2_556
O2W Tb1 C12 88.51(11) . 2_556
O4 Tb1 C12 25.90(10) 2_556 2_556
O4 Tb1 Tb1 41.33(7) . 2_556
O1 Tb1 Tb1 67.09(7) . 2_556
O2 Tb1 Tb1 69.88(7) 2_556 2_556
O5 Tb1 Tb1 85.03(8) 2_556 2_556
O8 Tb1 Tb1 146.49(8) . 2_556
O7 Tb1 Tb1 120.99(8) . 2_556
O1W Tb1 Tb1 127.15(9) . 2_556
O2W Tb1 Tb1 129.77(9) . 2_556
O4 Tb1 Tb1 34.62(6) 2_556 2_556
C12 Tb1 Tb1 60.16(9) 2_556 2_556
O2 C1 O1 126.6(4) . .
O2 C1 C2 117.0(3) . .
O1 C1 C2 116.4(4) . .
C3 C2 C4 118.7(4) . .
C3 C2 C1 118.5(3) . .
C4 C2 C1 122.8(4) . .
C2 C3 C4 121.6(4) . 2_566
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 2_566 .
C3 C4 C2 119.7(4) 2_566 .
C3 C4 C5 118.3(3) 2_566 .
C2 C4 C5 121.8(4) . .
O3 C5 C4 119.7(4) . .
O3 C5 C6 121.0(4) . .
C4 C5 C6 119.3(4) . .
C7 C6 C11 118.5(4) . .
C7 C6 C5 120.9(4) . .
C11 C6 C5 120.5(4) . .
C6 C7 C8 119.7(5) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C9 C8 C7 121.1(5) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 119.7(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 119.6(5) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C6 121.4(5) . .
C10 C11 H11 119.3 . .
C6 C11 H11 119.3 . .
O5 C12 O4 121.9(4) . .
O5 C12 C13 119.3(4) . .
O4 C12 C13 118.7(4) . .
O5 C12 Tb1 53.8(2) . 2_556
O4 C12 Tb1 68.4(2) . 2_556
C13 C12 Tb1 170.5(3) . 2_556
C15 C13 C14 119.0(4) . .
C15 C13 C12 118.8(3) . .
C14 C13 C12 122.0(4) . .
C15 C14 C13 118.2(4) 2_656 .
C15 C14 C16 117.4(4) 2_656 .
C13 C14 C16 124.4(4) . .
C14 C15 C13 122.8(4) 2_656 .
C14 C15 H15 118.6 2_656 .
C13 C15 H15 118.6 . .
O6 C16 C17 121.2(4) . .
O6 C16 C14 118.1(4) . .
C17 C16 C14 120.5(5) . .
C18 C17 C22 119.9(5) . .
C18 C17 C16 121.0(4) . .
C22 C17 C16 119.1(6) . .
C17 C18 C19 119.2(6) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C20 C19 C18 118.0(7) . .
C20 C19 H19 121.0 . .
C18 C19 H19 121.0 . .
C21 C20 C19 123.5(7) . .
C21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C20 C21 C22 119.0(6) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C21 C22 C17 120.4(7) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
O7 C23 O8 120.4(4) . .
O7 C23 C24 120.3(4) . .
O8 C23 C24 119.3(4) . .
C25 C24 C26 118.6(4) . .
C25 C24 C23 120.1(4) . .
C26 C24 C23 121.2(4) . .
C26 C25 C24 122.6(4) 2_667 .
C26 C25 H25 118.7 2_667 .
C24 C25 H25 118.7 . .
C25 C26 C24 118.7(4) 2_667 .
C25 C26 C27 120.6(4) 2_667 .
C24 C26 C27 120.6(4) . .
O9 C27 C28 121.2(4) . .
O9 C27 C26 119.2(4) . .
C28 C27 C26 119.4(4) . .
C33 C28 C29 118.1(5) . .
C33 C28 C27 122.9(5) . .
C29 C28 C27 118.9(5) . .
C30 C29 C28 121.2(6) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C31 C30 C29 119.6(6) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C32 C31 C30 120.1(6) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 120.9(6) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C32 C33 C28 120.0(5) . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
C1 O1 Tb1 139.9(3) . .
C1 O2 Tb1 135.6(2) . 2_556
C12 O4 Tb1 164.6(3) . .
C12 O4 Tb1 85.7(2) . 2_556
Tb1 O4 Tb1 104.06(10) . 2_556
C12 O5 Tb1 101.3(3) . 2_556
C23 O7 Tb1 92.5(3) . .
C23 O8 Tb1 93.5(3) . .
Tb1 O1W H1WA 129.5 . .
Tb1 O1W H1WB 122.6 . .
H1WA O1W H1WB 107.4 . .
Tb1 O2W H2WA 107.0 . .
Tb1 O2W H2WB 135.8 . .
H2WA O2W H2WB 107.4 . .
H3WA O3W H3WB 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.319(3) .
Tb1 O1 2.363(3) .
Tb1 O2 2.366(3) 2_556
Tb1 O5 2.379(3) 2_556
Tb1 O8 2.398(3) .
Tb1 O7 2.422(3) .
Tb1 O1W 2.461(3) .
Tb1 O2W 2.488(3) .
Tb1 O4 2.696(3) 2_556
Tb1 C12 2.891(4) 2_556
Tb1 Tb1 3.9597(12) 2_556
C1 O2 1.238(5) .
C1 O1 1.264(5) .
C1 C2 1.510(5) .
C2 C3 1.388(6) .
C2 C4 1.404(5) .
C3 C4 1.386(6) 2_566
C3 H3 0.9300 .
C4 C3 1.386(6) 2_566
C4 C5 1.482(6) .
C5 O3 1.214(5) .
C5 C6 1.484(6) .
C6 C7 1.378(6) .
C6 C11 1.382(6) .
C7 C8 1.378(7) .
C7 H7 0.9300 .
C8 C9 1.364(8) .
C8 H8 0.9300 .
C9 C10 1.371(8) .
C9 H9 0.9300 .
C10 C11 1.366(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O5 1.240(5) .
C12 O4 1.266(5) .
C12 C13 1.484(6) .
C12 Tb1 2.891(4) 2_556
C13 C15 1.380(6) .
C13 C14 1.397(5) .
C14 C15 1.377(6) 2_656
C14 C16 1.500(6) .
C15 C14 1.377(6) 2_656
C15 H15 0.9300 .
C16 O6 1.208(6) .
C16 C17 1.477(7) .
C17 C18 1.371(8) .
C17 C22 1.390(7) .
C18 C19 1.410(8) .
C18 H18 0.9300 .
C19 C20 1.369(9) .
C19 H19 0.9300 .
C20 C21 1.333(10) .
C20 H20 0.9300 .
C21 C22 1.369(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O7 1.247(5) .
C23 O8 1.253(5) .
C23 C24 1.483(6) .
C24 C25 1.393(6) .
C24 C26 1.397(6) .
C25 C26 1.365(6) 2_667
C25 H25 0.9300 .
C26 C25 1.365(6) 2_667
C26 C27 1.509(6) .
C27 O9 1.225(5) .
C27 C28 1.472(6) .
C28 C33 1.380(7) .
C28 C29 1.392(7) .
C29 C30 1.377(8) .
C29 H29 0.9300 .
C30 C31 1.361(9) .
C30 H30 0.9300 .
C31 C32 1.364(9) .
C31 H31 0.9300 .
C32 C33 1.379(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
O2 Tb1 2.366(3) 2_556
O4 Tb1 2.696(3) 2_556
O5 Tb1 2.379(3) 2_556
O1W H1WA 0.8501 .
O1W H1WB 0.8501 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O3W H3WB 0.8500 .
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 -143.8(4) . .
O1 C1 C2 C3 34.4(5) . .
O2 C1 C2 C4 33.7(6) . .
O1 C1 C2 C4 -148.1(4) . .
C4 C2 C3 C4 -1.6(7) . 2_566
C1 C2 C3 C4 176.0(4) . 2_566
C3 C2 C4 C3 1.5(7) . 2_566
C1 C2 C4 C3 -176.0(4) . 2_566
C3 C2 C4 C5 -173.5(4) . .
C1 C2 C4 C5 9.0(6) . .
C3 C4 C5 O3 -113.6(5) 2_566 .
C2 C4 C5 O3 61.5(6) . .
C3 C4 C5 C6 66.2(5) 2_566 .
C2 C4 C5 C6 -118.7(4) . .
O3 C5 C6 C7 -166.3(5) . .
C4 C5 C6 C7 13.9(6) . .
O3 C5 C6 C11 12.1(6) . .
C4 C5 C6 C11 -167.7(4) . .
C11 C6 C7 C8 -1.9(8) . .
C5 C6 C7 C8 176.5(5) . .
C6 C7 C8 C9 1.2(10) . .
C7 C8 C9 C10 -0.8(10) . .
C8 C9 C10 C11 1.1(10) . .
C9 C10 C11 C6 -2.0(9) . .
C7 C6 C11 C10 2.4(8) . .
C5 C6 C11 C10 -176.1(5) . .
O5 C12 C13 C15 -146.5(4) . .
O4 C12 C13 C15 32.7(6) . .
Tb1 C12 C13 C15 -104.6(16) 2_556 .
O5 C12 C13 C14 28.8(6) . .
O4 C12 C13 C14 -152.0(4) . .
Tb1 C12 C13 C14 70.8(17) 2_556 .
C15 C13 C14 C15 0.2(7) . 2_656
C12 C13 C14 C15 -175.1(4) . 2_656
C15 C13 C14 C16 -179.6(4) . .
C12 C13 C14 C16 5.1(7) . .
C14 C13 C15 C14 -0.3(8) . 2_656
C12 C13 C15 C14 175.2(4) . 2_656
C15 C14 C16 O6 52.2(7) 2_656 .
C13 C14 C16 O6 -127.9(5) . .
C15 C14 C16 C17 -122.9(5) 2_656 .
C13 C14 C16 C17 56.9(6) . .
O6 C16 C17 C18 -167.0(5) . .
C14 C16 C17 C18 8.0(7) . .
O6 C16 C17 C22 12.4(7) . .
C14 C16 C17 C22 -172.6(4) . .
C22 C17 C18 C19 0.0(7) . .
C16 C17 C18 C19 179.4(5) . .
C17 C18 C19 C20 0.5(8) . .
C18 C19 C20 C21 -0.1(10) . .
C19 C20 C21 C22 -0.7(10) . .
C20 C21 C22 C17 1.2(9) . .
C18 C17 C22 C21 -0.9(8) . .
C16 C17 C22 C21 179.7(5) . .
O7 C23 C24 C25 -160.8(4) . .
O8 C23 C24 C25 17.7(6) . .
O7 C23 C24 C26 17.0(7) . .
O8 C23 C24 C26 -164.5(4) . .
C26 C24 C25 C26 -1.4(7) . 2_667
C23 C24 C25 C26 176.4(4) . 2_667
C25 C24 C26 C25 1.4(7) . 2_667
C23 C24 C26 C25 -176.5(4) . 2_667
C25 C24 C26 C27 -176.4(4) . .
C23 C24 C26 C27 5.7(6) . .
C25 C26 C27 O9 -100.5(5) 2_667 .
C24 C26 C27 O9 77.3(6) . .
C25 C26 C27 C28 74.7(6) 2_667 .
C24 C26 C27 C28 -107.5(5) . .
O9 C27 C28 C33 155.4(5) . .
C26 C27 C28 C33 -19.7(7) . .
O9 C27 C28 C29 -20.6(7) . .
C26 C27 C28 C29 164.2(4) . .
C33 C28 C29 C30 -0.1(8) . .
C27 C28 C29 C30 176.1(5) . .
C28 C29 C30 C31 -2.2(9) . .
C29 C30 C31 C32 2.4(10) . .
C30 C31 C32 C33 -0.3(10) . .
C31 C32 C33 C28 -2.1(9) . .
C29 C28 C33 C32 2.2(8) . .
C27 C28 C33 C32 -173.8(5) . .
O2 C1 O1 Tb1 9.9(7) . .
C2 C1 O1 Tb1 -168.1(3) . .
O4 Tb1 O1 C1 32.3(4) . .
O2 Tb1 O1 C1 -17.4(4) 2_556 .
O5 Tb1 O1 C1 -100.3(4) 2_556 .
O8 Tb1 O1 C1 178.2(4) . .
O7 Tb1 O1 C1 123.6(4) . .
O1W Tb1 O1 C1 110.5(4) . .
O2W Tb1 O1 C1 -135.8(4) . .
O4 Tb1 O1 C1 -47.8(4) 2_556 .
C12 Tb1 O1 C1 -75.6(4) 2_556 .
Tb1 Tb1 O1 C1 -10.4(4) 2_556 .
O1 C1 O2 Tb1 2.8(7) . 2_556
C2 C1 O2 Tb1 -179.1(2) . 2_556
O5 C12 O4 Tb1 136.2(9) . .
C13 C12 O4 Tb1 -43.0(12) . .
Tb1 C12 O4 Tb1 130.1(10) 2_556 .
O5 C12 O4 Tb1 6.1(4) . 2_556
C13 C12 O4 Tb1 -173.1(3) . 2_556
O1 Tb1 O4 C12 161.0(10) . .
O2 Tb1 O4 C12 -51.7(10) 2_556 .
O5 Tb1 O4 C12 -136.4(10) 2_556 .
O8 Tb1 O4 C12 103.8(10) . .
O7 Tb1 O4 C12 86.1(10) . .
O1W Tb1 O4 C12 21.1(10) . .
O2W Tb1 O4 C12 -31.2(11) . .
O4 Tb1 O4 C12 -128.1(11) 2_556 .
C12 Tb1 O4 C12 -133.5(10) 2_556 .
Tb1 Tb1 O4 C12 -128.1(11) 2_556 .
O1 Tb1 O4 Tb1 -70.84(10) . 2_556
O2 Tb1 O4 Tb1 76.39(11) 2_556 2_556
O5 Tb1 O4 Tb1 -8.23(16) 2_556 2_556
O8 Tb1 O4 Tb1 -128.10(14) . 2_556
O7 Tb1 O4 Tb1 -145.79(11) . 2_556
O1W Tb1 O4 Tb1 149.22(11) . 2_556
O2W Tb1 O4 Tb1 96.88(17) . 2_556
O4 Tb1 O4 Tb1 0.0 2_556 2_556
C12 Tb1 O4 Tb1 -5.35(12) 2_556 2_556
O4 C12 O5 Tb1 -7.0(4) . 2_556
C13 C12 O5 Tb1 172.1(3) . 2_556
O8 C23 O7 Tb1 -3.8(4) . .
C24 C23 O7 Tb1 174.7(3) . .
O4 Tb1 O7 C23 167.8(3) . .
O1 Tb1 O7 C23 91.4(3) . .
O2 Tb1 O7 C23 -126.1(3) 2_556 .
O5 Tb1 O7 C23 31.8(3) 2_556 .
O8 Tb1 O7 C23 2.1(2) . .
O1W Tb1 O7 C23 -98.0(3) . .
O2W Tb1 O7 C23 -47.5(3) . .
O4 Tb1 O7 C23 104.6(3) 2_556 .
C12 Tb1 O7 C23 63.0(3) 2_556 .
Tb1 Tb1 O7 C23 142.1(2) 2_556 .
O7 C23 O8 Tb1 3.9(4) . .
C24 C23 O8 Tb1 -174.6(3) . .
O4 Tb1 O8 C23 -24.3(3) . .
O1 Tb1 O8 C23 -80.3(2) . .
O2 Tb1 O8 C23 116.6(3) 2_556 .
O5 Tb1 O8 C23 -158.9(3) 2_556 .
O7 Tb1 O8 C23 -2.1(2) . .
O1W Tb1 O8 C23 62.0(2) . .
O2W Tb1 O8 C23 128.4(3) . .
O4 Tb1 O8 C23 -135.2(2) 2_556 .
C12 Tb1 O8 C23 -147.0(2) 2_556 .
Tb1 Tb1 O8 C23 -94.6(3) 2_556 .
