#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:08:46 +0200 (Sat 08 de Oct de 2016) $
#$Revision: 187087 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/04/7040491.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_7040491
loop_
_publ_author_name
'Li, Chuan-Ti'
'Zhao, Yi-Fan'
'Hu, Huai-Ming'
'Zhao, Hui'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Lanthanide coordination frameworks constructed from
 3,3',4,4'-diphenylsulfonetetracarboxylic and 1,10-phenanthroline:
 synthesis, crystal structures and luminescence properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15436
_journal_paper_doi               10.1039/c6dt02646j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C28 H19 N2 O12.5 S Tb'
_chemical_formula_weight         774.43
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-07-01 deposited with the CCDC.
2016-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.870(2)
_cell_angle_beta                 105.771(2)
_cell_angle_gamma                90.769(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6026(13)
_cell_length_b                   11.5116(14)
_cell_length_c                   11.9957(15)
_cell_measurement_reflns_used    2860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.71
_cell_volume                     1325.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6694
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0316
_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)+(0.0363P)²+1.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4102
_reflns_number_total             4626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02646j2.cif
_cod_data_source_block           nw2065_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040480--7040491.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H19 N2 O12.50 S Tb'
_cod_database_code               7040491
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 0.99523(2) -0.24705(2) 0.03610(2) 0.01842(8) Uani 1 1 d .
S1 S 0.48641(11) 0.29964(11) 0.32110(10) 0.0217(3) Uani 1 1 d .
N1 N 1.1237(4) -0.1367(3) 0.2697(4) 0.0225(9) Uani 1 1 d .
N2 N 0.9104(4) -0.3057(4) 0.1984(4) 0.0257(9) Uani 1 1 d .
O1 O 0.9195(3) -0.0430(3) 0.1185(3) 0.0250(7) Uani 1 1 d .
O2 O 0.7558(3) -0.1897(3) 0.0145(3) 0.0298(8) Uani 1 1 d .
O3 O 0.8322(3) 0.1053(3) -0.0359(3) 0.0241(7) Uani 1 1 d .
O4 O 0.8565(4) 0.2921(3) 0.0993(3) 0.0336(9) Uani 1 1 d .
O5 O 0.8647(3) 0.5755(3) 0.8953(3) 0.0300(8) Uani 1 1 d .
O6 O 0.8653(3) 0.3857(3) 0.9028(3) 0.0279(8) Uani 1 1 d .
O7 O 0.5806(4) 0.3918(3) 0.8722(3) 0.0319(8) Uani 1 1 d .
H7 H 0.5482 0.3659 0.9156 0.048 Uiso 1 1 calc R
O8 O 0.5068(4) 0.2034(3) 0.7362(4) 0.0489(11) Uani 1 1 d .
O9 O 0.4918(4) 0.4074(3) 0.2864(3) 0.0325(8) Uani 1 1 d .
O10 O 0.3622(3) 0.2432(3) 0.3167(3) 0.0317(8) Uani 1 1 d .
C1 C 1.2316(5) -0.0592(5) 0.3060(5) 0.0307(12) Uani 1 1 d .
H1 H 1.2633 -0.0455 0.2458 0.037 Uiso 1 1 calc R
C2 C 1.3009(6) 0.0031(5) 0.4288(5) 0.0435(15) Uani 1 1 d .
H2 H 1.3778 0.0549 0.4491 0.052 Uiso 1 1 calc R
C3 C 1.2548(6) -0.0127(5) 0.5183(5) 0.0453(16) Uani 1 1 d .
H3 H 1.2981 0.0300 0.6008 0.054 Uiso 1 1 calc R
C4 C 1.1402(6) -0.0948(5) 0.4845(5) 0.0376(13) Uani 1 1 d .
C5 C 1.0853(7) -0.1163(6) 0.5728(5) 0.0530(17) Uani 1 1 d .
H5 H 1.1251 -0.0739 0.6561 0.064 Uiso 1 1 calc R
C6 C 0.9771(7) -0.1965(7) 0.5382(5) 0.0532(17) Uani 1 1 d .
H6 H 0.9430 -0.2087 0.5978 0.064 Uiso 1 1 calc R
C7 C 0.9144(6) -0.2627(5) 0.4121(5) 0.0361(13) Uani 1 1 d .
C8 C 0.8011(6) -0.3504(6) 0.3697(6) 0.0456(15) Uani 1 1 d .
H8 H 0.7615 -0.3637 0.4255 0.055 Uiso 1 1 calc R
C9 C 0.7518(6) -0.4134(6) 0.2497(6) 0.0447(15) Uani 1 1 d .
H9 H 0.6794 -0.4725 0.2220 0.054 Uiso 1 1 calc R
C10 C 0.8090(5) -0.3908(5) 0.1652(5) 0.0350(13) Uani 1 1 d .
H10 H 0.7744 -0.4375 0.0822 0.042 Uiso 1 1 calc R
C11 C 0.9636(5) -0.2437(5) 0.3205(4) 0.0270(11) Uani 1 1 d .
C12 C 1.0782(5) -0.1553(4) 0.3587(4) 0.0249(11) Uani 1 1 d .
C13 C 0.7979(5) -0.0784(4) 0.0753(4) 0.0195(10) Uani 1 1 d .
C14 C 0.7033(4) 0.0131(4) 0.1104(4) 0.0197(10) Uani 1 1 d .
C15 C 0.6072(5) -0.0233(4) 0.1546(4) 0.0225(10) Uani 1 1 d .
H15 H 0.5900 -0.1065 0.1432 0.027 Uiso 1 1 calc R
C16 C 0.5361(5) 0.0625(4) 0.2156(4) 0.0256(11) Uani 1 1 d .
H16 H 0.4719 0.0377 0.2454 0.031 Uiso 1 1 calc R
C17 C 0.5630(4) 0.1855(4) 0.2312(4) 0.0199(10) Uani 1 1 d .
C18 C 0.6528(4) 0.2222(4) 0.1808(4) 0.0196(10) Uani 1 1 d .
H18 H 0.6669 0.3049 0.1893 0.023 Uiso 1 1 calc R
C19 C 0.7221(4) 0.1361(4) 0.1176(4) 0.0190(10) Uani 1 1 d .
C20 C 0.8097(5) 0.1816(4) 0.0577(4) 0.0227(10) Uani 1 1 d .
C21 C 0.8320(4) 0.4615(4) 0.8501(4) 0.0182(10) Uani 1 1 d .
C22 C 0.7436(4) 0.4154(4) 0.7180(4) 0.0180(9) Uani 1 1 d .
C23 C 0.7866(5) 0.4478(5) 0.6312(4) 0.0272(11) Uani 1 1 d .
H23 H 0.8672 0.4955 0.6554 0.033 Uiso 1 1 calc R
C24 C 0.7108(5) 0.4099(5) 0.5093(4) 0.0264(11) Uani 1 1 d .
H24 H 0.7399 0.4322 0.4519 0.032 Uiso 1 1 calc R
C25 C 0.5906(4) 0.3380(4) 0.4733(4) 0.0191(10) Uani 1 1 d .
C26 C 0.5486(4) 0.3028(4) 0.5584(4) 0.0200(10) Uani 1 1 d .
H26 H 0.4690 0.2536 0.5337 0.024 Uiso 1 1 calc R
C27 C 0.6254(4) 0.3408(4) 0.6806(4) 0.0178(10) Uani 1 1 d .
C28 C 0.5662(5) 0.3035(4) 0.7663(4) 0.0241(11) Uani 1 1 d .
O11 O 0.9091(3) -0.1776(3) -0.1482(3) 0.0305(8) Uani 1 1 d D
H11A H 0.935(5) -0.106(2) -0.137(5) 0.037 Uiso 1 1 d D
H11B H 0.831(3) -0.201(5) -0.191(4) 0.037 Uiso 1 1 d D
O12 O 0.4582(4) 0.3485(4) 0.0173(3) 0.0335(9) Uani 1 1 d D
H12B H 0.400(4) 0.290(4) -0.006(5) 0.040 Uiso 1 1 d D
H12A H 0.455(6) 0.411(3) 0.076(4) 0.040 Uiso 1 1 d D
O13 O 0.062(3) 0.588(3) 0.639(4) 0.360(19) Uani 0.50 1 d P
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O5 Tb1 O6 84.14(12) 1_544 2_756
O5 Tb1 O3 135.90(11) 1_544 2_755
O6 Tb1 O3 96.49(12) 2_756 2_755
O5 Tb1 O1 126.36(11) 1_544 .
O6 Tb1 O1 141.79(11) 2_756 .
O3 Tb1 O1 77.46(11) 2_755 .
O5 Tb1 O4 85.88(12) 1_544 2_755
O6 Tb1 O4 73.85(12) 2_756 2_755
O3 Tb1 O4 52.82(10) 2_755 2_755
O1 Tb1 O4 124.70(11) . 2_755
O5 Tb1 O11 79.39(11) 1_544 .
O6 Tb1 O11 139.81(12) 2_756 .
O3 Tb1 O11 72.03(11) 2_755 .
O1 Tb1 O11 74.75(11) . .
O4 Tb1 O11 68.64(12) 2_755 .
O5 Tb1 O2 75.84(11) 1_544 .
O6 Tb1 O2 141.14(11) 2_756 .
O3 Tb1 O2 121.07(10) 2_755 .
O1 Tb1 O2 51.15(10) . .
O4 Tb1 O2 135.79(12) 2_755 .
O11 Tb1 O2 68.60(11) . .
O5 Tb1 N2 84.92(12) 1_544 .
O6 Tb1 N2 73.62(12) 2_756 .
O3 Tb1 N2 137.72(11) 2_755 .
O1 Tb1 N2 85.70(12) . .
O4 Tb1 N2 146.90(12) 2_755 .
O11 Tb1 N2 139.79(12) . .
O2 Tb1 N2 71.74(12) . .
O5 Tb1 N1 144.12(12) 1_544 .
O6 Tb1 N1 73.09(12) 2_756 .
O3 Tb1 N1 75.28(11) 2_755 .
O1 Tb1 N1 68.86(11) . .
O4 Tb1 N1 112.82(12) 2_755 .
O11 Tb1 N1 135.21(11) . .
O2 Tb1 N1 105.08(12) . .
N2 Tb1 N1 62.46(12) . .
O5 Tb1 C20 110.12(14) 1_544 2_755
O6 Tb1 C20 87.04(13) 2_756 2_755
O3 Tb1 C20 26.73(12) 2_755 2_755
O1 Tb1 C20 100.34(12) . 2_755
O4 Tb1 C20 26.35(12) 2_755 2_755
O11 Tb1 C20 65.24(12) . 2_755
O2 Tb1 C20 130.98(12) . 2_755
N2 Tb1 C20 154.39(13) . 2_755
N1 Tb1 C20 96.28(13) . 2_755
O9 S1 O10 120.6(2) . .
O9 S1 C25 107.1(2) . .
O10 S1 C25 107.4(2) . .
O9 S1 C17 107.9(2) . .
O10 S1 C17 108.2(2) . .
C25 S1 C17 104.6(2) . .
C1 N1 C12 117.3(4) . .
C1 N1 Tb1 122.4(3) . .
C12 N1 Tb1 120.3(3) . .
C10 N2 C11 117.3(4) . .
C10 N2 Tb1 121.9(3) . .
C11 N2 Tb1 120.6(3) . .
C13 O1 Tb1 96.6(3) . .
C13 O2 Tb1 90.9(3) . .
C20 O3 Tb1 93.2(3) . 2_755
C20 O4 Tb1 90.8(3) . 2_755
C21 O5 Tb1 154.1(3) . 1_566
C21 O6 Tb1 154.2(3) . 2_756
C28 O7 H7 109.5 . .
N1 C1 C2 124.1(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 119.1(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.1(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C12 C4 C3 117.9(5) . .
C12 C4 C5 119.6(5) . .
C3 C4 C5 122.5(5) . .
C6 C5 C4 121.3(6) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.8(6) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C11 C7 C6 120.3(5) . .
C11 C7 C8 116.2(5) . .
C6 C7 C8 123.5(5) . .
C9 C8 C7 119.8(5) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 120.1(6) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
N2 C10 C9 122.9(5) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C7 123.5(5) . .
N2 C11 C12 118.1(4) . .
C7 C11 C12 118.4(5) . .
N1 C12 C4 122.5(5) . .
N1 C12 C11 117.9(4) . .
C4 C12 C11 119.6(5) . .
O2 C13 O1 121.3(4) . .
O2 C13 C14 120.0(4) . .
O1 C13 C14 118.3(4) . .
C15 C14 C19 119.9(4) . .
C15 C14 C13 117.1(4) . .
C19 C14 C13 122.3(4) . .
C14 C15 C16 121.0(4) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 118.5(4) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 C18 121.1(4) . .
C16 C17 S1 120.0(3) . .
C18 C17 S1 118.9(4) . .
C17 C18 C19 120.4(4) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C14 118.8(4) . .
C18 C19 C20 117.1(4) . .
C14 C19 C20 124.1(4) . .
O4 C20 O3 121.9(4) . .
O4 C20 C19 119.9(4) . .
O3 C20 C19 118.1(4) . .
O4 C20 Tb1 62.8(2) . 2_755
O3 C20 Tb1 60.0(2) . 2_755
C19 C20 Tb1 170.8(3) . 2_755
O6 C21 O5 126.0(4) . .
O6 C21 C22 118.8(4) . .
O5 C21 C22 115.2(4) . .
C27 C22 C23 119.4(4) . .
C27 C22 C21 123.1(4) . .
C23 C22 C21 117.5(4) . .
C24 C23 C22 120.7(4) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.6(4) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 120.2(4) . .
C26 C25 S1 119.6(3) . .
C24 C25 S1 120.1(3) . .
C25 C26 C27 120.1(4) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C22 C27 C26 120.1(4) . .
C22 C27 C28 124.3(4) . .
C26 C27 C28 115.4(4) . .
O8 C28 O7 124.4(5) . .
O8 C28 C27 121.9(4) . .
O7 C28 C27 113.7(4) . .
Tb1 O11 H11A 115(4) . .
Tb1 O11 H11B 118(4) . .
H11A O11 H11B 115(6) . .
H12B O12 H12A 118(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.315(3) 1_544
Tb1 O6 2.346(3) 2_756
Tb1 O3 2.437(3) 2_755
Tb1 O1 2.474(3) .
Tb1 O4 2.499(3) 2_755
Tb1 O11 2.535(4) .
Tb1 O2 2.597(3) .
Tb1 N2 2.615(4) .
Tb1 N1 2.626(4) .
Tb1 C20 2.808(5) 2_755
S1 O9 1.435(4) .
S1 O10 1.442(4) .
S1 C25 1.765(5) .
S1 C17 1.771(5) .
N1 C1 1.321(6) .
N1 C12 1.358(6) .
N2 C10 1.326(6) .
N2 C11 1.356(6) .
O1 C13 1.259(5) .
O2 C13 1.256(5) .
O3 C20 1.265(6) .
O3 Tb1 2.437(3) 2_755
O4 C20 1.246(6) .
O4 Tb1 2.499(3) 2_755
O5 C21 1.250(5) .
O5 Tb1 2.315(3) 1_566
O6 C21 1.236(5) .
O6 Tb1 2.346(3) 2_756
O7 C28 1.314(6) .
O7 H7 0.8200 .
O8 C28 1.201(6) .
C1 C2 1.392(7) .
C1 H1 0.9300 .
C2 C3 1.355(8) .
C2 H2 0.9300 .
C3 C4 1.410(8) .
C3 H3 0.9300 .
C4 C12 1.402(7) .
C4 C5 1.421(8) .
C5 C6 1.344(9) .
C5 H5 0.9300 .
C6 C7 1.415(8) .
C6 H6 0.9300 .
C7 C11 1.412(7) .
C7 C8 1.423(8) .
C8 C9 1.333(9) .
C8 H8 0.9300 .
C9 C10 1.402(8) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.444(7) .
C13 C14 1.504(6) .
C14 C15 1.386(6) .
C14 C19 1.399(6) .
C15 C16 1.391(6) .
C15 H15 0.9300 .
C16 C17 1.382(6) .
C16 H16 0.9300 .
C17 C18 1.385(6) .
C18 C19 1.390(6) .
C18 H18 0.9300 .
C19 C20 1.499(6) .
C20 Tb1 2.808(5) 2_755
C21 C22 1.519(6) .
C22 C27 1.387(6) .
C22 C23 1.392(6) .
C23 C24 1.383(7) .
C23 H23 0.9300 .
C24 C25 1.391(6) .
C24 H24 0.9300 .
C25 C26 1.384(6) .
C26 C27 1.390(6) .
C26 H26 0.9300 .
C27 C28 1.504(6) .
O11 H11A 0.82(2) .
O11 H11B 0.83(2) .
O12 H12B 0.82(2) .
O12 H12A 0.84(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24 O13 0.93 2.60 3.37(4) 140.3 2_666
C1 H1 O3 0.93 2.31 2.988(6) 129.9 2_755
O7 H7 O12 0.82 1.80 2.595(5) 164.4 1_556
O7 H7 O12 0.82 1.80 2.595(5) 164.4 1_556
C1 H1 O3 0.93 2.31 2.988(6) 129.9 2_755
C24 H24 O13 0.93 2.60 3.37(4) 140.3 2_666
O7 H7 O12 0.82 1.80 2.595(5) 164.4 1_556
C1 H1 O3 0.93 2.31 2.988(6) 129.9 2_755
C24 H24 O13 0.93 2.60 3.37(4) 140.3 2_666
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
O5 Tb1 N1 C1 149.3(3) 1_544 .
O6 Tb1 N1 C1 96.3(4) 2_756 .
O3 Tb1 N1 C1 -5.3(4) 2_755 .
O1 Tb1 N1 C1 -87.3(4) . .
O4 Tb1 N1 C1 32.7(4) 2_755 .
O11 Tb1 N1 C1 -49.5(4) . .
O2 Tb1 N1 C1 -124.1(4) . .
N2 Tb1 N1 C1 176.3(4) . .
C20 Tb1 N1 C1 11.4(4) 2_755 .
O5 Tb1 N1 C12 -32.5(4) 1_544 .
O6 Tb1 N1 C12 -85.5(3) 2_756 .
O3 Tb1 N1 C12 172.9(4) 2_755 .
O1 Tb1 N1 C12 90.9(3) . .
O4 Tb1 N1 C12 -149.2(3) 2_755 .
O11 Tb1 N1 C12 128.7(3) . .
O2 Tb1 N1 C12 54.1(3) . .
N2 Tb1 N1 C12 -5.5(3) . .
C20 Tb1 N1 C12 -170.5(3) 2_755 .
O5 Tb1 N2 C10 -13.3(4) 1_544 .
O6 Tb1 N2 C10 -98.7(4) 2_756 .
O3 Tb1 N2 C10 179.8(3) 2_755 .
O1 Tb1 N2 C10 113.8(4) . .
O4 Tb1 N2 C10 -87.8(4) 2_755 .
O11 Tb1 N2 C10 53.6(5) . .
O2 Tb1 N2 C10 63.4(4) . .
N1 Tb1 N2 C10 -177.8(4) . .
C20 Tb1 N2 C10 -141.2(4) 2_755 .
O5 Tb1 N2 C11 171.1(4) 1_544 .
O6 Tb1 N2 C11 85.7(4) 2_756 .
O3 Tb1 N2 C11 4.3(4) 2_755 .
O1 Tb1 N2 C11 -61.8(4) . .
O4 Tb1 N2 C11 96.7(4) 2_755 .
O11 Tb1 N2 C11 -121.9(4) . .
O2 Tb1 N2 C11 -112.1(4) . .
N1 Tb1 N2 C11 6.6(3) . .
C20 Tb1 N2 C11 43.3(5) 2_755 .
O5 Tb1 O1 C13 9.8(3) 1_544 .
O6 Tb1 O1 C13 -127.1(3) 2_756 .
O3 Tb1 O1 C13 148.4(3) 2_755 .
O4 Tb1 O1 C13 123.5(3) 2_755 .
O11 Tb1 O1 C13 73.9(3) . .
O2 Tb1 O1 C13 -0.7(2) . .
N2 Tb1 O1 C13 -70.6(3) . .
N1 Tb1 O1 C13 -132.7(3) . .
C20 Tb1 O1 C13 134.5(3) 2_755 .
O5 Tb1 O2 C13 -170.6(3) 1_544 .
O6 Tb1 O2 C13 128.2(3) 2_756 .
O3 Tb1 O2 C13 -35.1(3) 2_755 .
O1 Tb1 O2 C13 0.7(2) . .
O4 Tb1 O2 C13 -102.0(3) 2_755 .
O11 Tb1 O2 C13 -86.6(3) . .
N2 Tb1 O2 C13 100.1(3) . .
N1 Tb1 O2 C13 46.5(3) . .
C20 Tb1 O2 C13 -66.1(3) 2_755 .
C12 N1 C1 C2 0.3(8) . .
Tb1 N1 C1 C2 178.6(4) . .
N1 C1 C2 C3 -1.8(9) . .
C1 C2 C3 C4 1.9(9) . .
C2 C3 C4 C12 -0.8(9) . .
C2 C3 C4 C5 -179.8(6) . .
C12 C4 C5 C6 2.1(10) . .
C3 C4 C5 C6 -178.9(6) . .
C4 C5 C6 C7 0.2(11) . .
C5 C6 C7 C11 -1.1(10) . .
C5 C6 C7 C8 178.9(6) . .
C11 C7 C8 C9 3.4(9) . .
C6 C7 C8 C9 -176.7(6) . .
C7 C8 C9 C10 -1.9(9) . .
C11 N2 C10 C9 3.5(8) . .
Tb1 N2 C10 C9 -172.2(4) . .
C8 C9 C10 N2 -1.7(9) . .
C10 N2 C11 C7 -1.8(7) . .
Tb1 N2 C11 C7 173.9(4) . .
C10 N2 C11 C12 176.8(5) . .
Tb1 N2 C11 C12 -7.4(6) . .
C6 C7 C11 N2 178.5(5) . .
C8 C7 C11 N2 -1.5(8) . .
C6 C7 C11 C12 -0.2(8) . .
C8 C7 C11 C12 179.8(5) . .
C1 N1 C12 C4 0.9(7) . .
Tb1 N1 C12 C4 -177.4(4) . .
C1 N1 C12 C11 -177.4(4) . .
Tb1 N1 C12 C11 4.3(6) . .
C3 C4 C12 N1 -0.6(8) . .
C5 C4 C12 N1 178.4(5) . .
C3 C4 C12 C11 177.6(5) . .
C5 C4 C12 C11 -3.3(8) . .
N2 C11 C12 N1 2.0(7) . .
C7 C11 C12 N1 -179.3(4) . .
N2 C11 C12 C4 -176.3(5) . .
C7 C11 C12 C4 2.4(7) . .
Tb1 O2 C13 O1 -1.2(4) . .
Tb1 O2 C13 C14 -174.1(4) . .
Tb1 O1 C13 O2 1.3(4) . .
Tb1 O1 C13 C14 174.3(3) . .
O2 C13 C14 C15 44.0(6) . .
O1 C13 C14 C15 -129.1(5) . .
O2 C13 C14 C19 -146.0(4) . .
O1 C13 C14 C19 40.9(6) . .
C19 C14 C15 C16 -5.5(7) . .
C13 C14 C15 C16 164.8(4) . .
C14 C15 C16 C17 0.2(7) . .
C15 C16 C17 C18 3.9(7) . .
C15 C16 C17 S1 -173.9(4) . .
O9 S1 C17 C16 -159.3(4) . .
O10 S1 C17 C16 -27.3(4) . .
C25 S1 C17 C16 86.9(4) . .
O9 S1 C17 C18 22.9(4) . .
O10 S1 C17 C18 154.9(4) . .
C25 S1 C17 C18 -90.9(4) . .
C16 C17 C18 C19 -2.7(7) . .
S1 C17 C18 C19 175.1(3) . .
C17 C18 C19 C14 -2.6(6) . .
C17 C18 C19 C20 175.5(4) . .
C15 C14 C19 C18 6.6(7) . .
C13 C14 C19 C18 -163.1(4) . .
C15 C14 C19 C20 -171.3(4) . .
C13 C14 C19 C20 18.9(7) . .
Tb1 O4 C20 O3 -11.1(5) 2_755 .
Tb1 O4 C20 C19 170.0(4) 2_755 .
Tb1 O3 C20 O4 11.4(5) 2_755 .
Tb1 O3 C20 C19 -169.7(4) 2_755 .
C18 C19 C20 O4 26.2(6) . .
C14 C19 C20 O4 -155.8(5) . .
C18 C19 C20 O3 -152.8(4) . .
C14 C19 C20 O3 25.2(7) . .
C18 C19 C20 Tb1 131(2) . 2_755
C14 C19 C20 Tb1 -51(2) . 2_755
Tb1 O6 C21 O5 -88.3(8) 2_756 .
Tb1 O6 C21 C22 91.4(7) 2_756 .
Tb1 O5 C21 O6 18.9(11) 1_566 .
Tb1 O5 C21 C22 -160.9(5) 1_566 .
O6 C21 C22 C27 52.3(6) . .
O5 C21 C22 C27 -127.9(5) . .
O6 C21 C22 C23 -125.9(5) . .
O5 C21 C22 C23 53.9(6) . .
C27 C22 C23 C24 2.1(7) . .
C21 C22 C23 C24 -179.6(4) . .
C22 C23 C24 C25 -0.3(8) . .
C23 C24 C25 C26 -1.3(7) . .
C23 C24 C25 S1 174.7(4) . .
O9 S1 C25 C26 136.1(4) . .
O10 S1 C25 C26 5.3(4) . .
C17 S1 C25 C26 -109.6(4) . .
O9 S1 C25 C24 -40.0(4) . .
O10 S1 C25 C24 -170.8(4) . .
C17 S1 C25 C24 74.4(4) . .
C24 C25 C26 C27 1.1(7) . .
S1 C25 C26 C27 -174.9(3) . .
C23 C22 C27 C26 -2.3(7) . .
C21 C22 C27 C26 179.5(4) . .
C23 C22 C27 C28 -177.7(4) . .
C21 C22 C27 C28 4.1(7) . .
C25 C26 C27 C22 0.7(7) . .
C25 C26 C27 C28 176.4(4) . .
C22 C27 C28 O8 -144.4(5) . .
C26 C27 C28 O8 40.1(7) . .
C22 C27 C28 O7 38.6(6) . .
C26 C27 C28 O7 -136.9(4) . .
