#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:13:46 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717833.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_7717833
loop_
_publ_author_name
'Howarth, Emily'
'Lopez, Jordan'
'Ogar, Joseph O.'
'Blundell, Toby J.'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Imajo, Shusaku'
'Ihara, Yoshihiko'
'Coles, Simon J.'
'Horton, Peter N.'
'Christensen, Jeppe'
'Martin, Lee'
_publ_section_title
;
 Radical-cation salts of BEDT-TTF with tris-coordinated racemic
 dysprosium(III) and terbium(III) anions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3207
_journal_page_last               3215
_journal_paper_doi               10.1039/d4dt03484h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'5(C10 H8 S8), 3(C7 H2 O6) Tb, 2(H2 O), C2 H6 O'
_chemical_formula_sum            'C73 H56 O21 S40 Tb'
_chemical_formula_weight         2710.56
_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
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.249(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   47.654(2)
_cell_length_b                   11.0579(3)
_cell_length_c                   21.3658(9)
_cell_measurement_reflns_used    12982
_cell_measurement_temperature    293.1(7)
_cell_measurement_theta_max      28.7460
_cell_measurement_theta_min      3.4270
_cell_volume                     9725.8(9)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.1
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.981
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5468.00
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10831
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0361P)²+24.2524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9411
_reflns_number_total             10831
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt03484h2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
'Adding full bibliography for 7717832--7717833.cif.'
_cod_original_cell_volume        9725.9(9)
_cod_database_code               7717833
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.500000 0.27459(2) 0.250000 0.03298(8) Uani 1 2 d S T P . .
S1 S 0.88987(2) 0.60424(10) 0.54075(6) 0.0491(3) Uani 1 1 d . . . . .
S2 S 0.81863(2) 0.62038(9) 0.47064(6) 0.0388(2) Uani 1 1 d . . . . .
S3 S 0.74255(2) 0.62613(9) 0.41758(7) 0.0480(3) Uani 1 1 d . . . . .
S4 S 0.67534(3) 0.61583(10) 0.38734(7) 0.0502(3) Uani 1 1 d . . . . .
S5 S 0.66857(2) 0.90449(9) 0.31384(6) 0.0391(2) Uani 1 1 d . . . . .
S6 S 0.73668(2) 0.86836(9) 0.35487(6) 0.0404(2) Uani 1 1 d . . . . .
S7 S 0.81385(2) 0.86330(9) 0.40878(5) 0.0372(2) Uani 1 1 d . . . . .
S8 S 0.88506(2) 0.89195(9) 0.47260(6) 0.0427(2) Uani 1 1 d . . . . .
S9 S 0.87318(2) 0.11347(9) 0.76004(6) 0.0403(2) Uani 1 1 d . . . . .
S10 S 0.80341(2) 0.14753(9) 0.70403(5) 0.0357(2) Uani 1 1 d . . . . .
S11 S 0.72613(2) 0.14497(9) 0.65003(5) 0.0364(2) Uani 1 1 d . . . . .
S12 S 0.65687(2) 0.11687(9) 0.60099(5) 0.0384(2) Uani 1 1 d . . . . .
S13 S 0.66570(2) 0.40327(9) 0.68126(6) 0.0404(2) Uani 1 1 d . . . . .
S14 S 0.73340(2) 0.38030(9) 0.71774(5) 0.0380(2) Uani 1 1 d . . . . .
S15 S 0.80957(2) 0.37746(8) 0.77596(5) 0.0360(2) Uani 1 1 d . . . . .
S16 S 0.88048(2) 0.39432(10) 0.84427(7) 0.0499(3) Uani 1 1 d . . . . .
S17 S 0.36245(2) 0.11639(8) 0.11773(5) 0.0351(2) Uani 1 1 d . . . . .
S18 S 0.29188(2) 0.13260(8) 0.05837(5) 0.0330(2) Uani 1 1 d . . . . .
S19 S 0.28459(2) 0.37283(8) -0.00386(5) 0.0341(2) Uani 1 1 d . . . . .
S20 S 0.35301(2) 0.40548(8) 0.04059(6) 0.0389(2) Uani 1 1 d . . . . .
O1 O 0.46174(6) 0.1185(2) 0.21921(14) 0.0414(7) Uani 1 1 d . . . . .
O2 O 0.50199(6) 0.1450(3) 0.35296(13) 0.0407(6) Uani 1 1 d . . . . .
O3 O 0.53529(6) 0.3362(3) 0.36913(15) 0.0482(7) Uani 1 1 d . . . . .
O4 O 0.56592(10) 0.3102(5) 0.48774(19) 0.1116(18) Uani 1 1 d . . . . .
O5 O 0.52765(11) -0.1160(4) 0.5038(2) 0.0997(15) Uani 1 1 d . . . . .
O6 O 0.43563(8) -0.0320(3) 0.23842(19) 0.0681(10) Uani 1 1 d . . . . .
O7 O 0.54055(6) 0.3719(2) 0.23549(15) 0.0377(6) Uani 1 1 d . . . . .
O8 O 0.500000 0.5056(3) 0.250000 0.0412(9) Uani 1 2 d S T P . .
O9 O 0.500000 0.8668(6) 0.250000 0.141(3) Uani 1 2 d S T P . .
O10 O 0.57156(7) 0.5296(3) 0.2441(2) 0.0582(9) Uani 1 1 d . . . . .
O12 O 0.5710(2) 0.7298(7) 0.1495(5) 0.189(4) Uani 1 1 d G . . . .
H1W H 0.572953 0.804495 0.151907 0.227 Uiso 1 1 d G U . . .
H2W H 0.568088 0.705247 0.182489 0.227 Uiso 1 1 d G U . . .
C1 C 0.92254(17) 0.7057(7) 0.5572(5) 0.0542(16) Uani 0.667(10) 1 d . . P A 1
H1A H 0.941533 0.683960 0.602994 0.065 Uiso 0.667(10) 1 calc R U P A 1
H1B H 0.927920 0.693998 0.519510 0.065 Uiso 0.667(10) 1 calc R U P A 1
C2 C 0.91519(18) 0.8404(7) 0.5598(5) 0.0542(16) Uani 0.667(10) 1 d . . P A 1
H2A H 0.934908 0.887197 0.576345 0.065 Uiso 0.667(10) 1 calc R U P A 1
H2B H 0.907652 0.852237 0.593853 0.065 Uiso 0.667(10) 1 calc R U P A 1
C1A C 0.9180(4) 0.7184(15) 0.5861(10) 0.0542(16) Uani 0.333(10) 1 d . . P A 2
H1C H 0.911588 0.762231 0.616207 0.065 Uiso 0.333(10) 1 calc R U P A 2
H1D H 0.938984 0.681768 0.617833 0.065 Uiso 0.333(10) 1 calc R U P A 2
C2A C 0.9214(4) 0.8046(17) 0.5382(10) 0.0542(16) Uani 0.333(10) 1 d . . P A 2
H2C H 0.929310 0.760395 0.510894 0.065 Uiso 0.333(10) 1 calc R U P A 2
H2D H 0.938209 0.862130 0.568523 0.065 Uiso 0.333(10) 1 calc R U P A 2
C3 C 0.85291(8) 0.8000(3) 0.45993(19) 0.0322(8) Uani 1 1 d . . . . .
C4 C 0.85505(8) 0.6890(3) 0.48670(19) 0.0321(8) Uani 1 1 d . . . . .
C5 C 0.79412(8) 0.7442(3) 0.42433(18) 0.0309(8) Uani 1 1 d . . . . .
C6 C 0.76195(8) 0.7462(3) 0.40275(19) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.70504(8) 0.6999(3) 0.38286(19) 0.0338(8) Uani 1 1 d . . . . .
C8 C 0.70246(8) 0.8109(3) 0.35488(18) 0.0298(7) Uani 1 1 d . . . . .
C9 C 0.63864(10) 0.8214(4) 0.3241(3) 0.0468(10) Uani 1 1 d . . . . .
H9A H 0.641716 0.838476 0.371694 0.056 Uiso 1 1 calc R U . . .
H9B H 0.617258 0.850725 0.288510 0.056 Uiso 1 1 calc R U . . .
C10 C 0.63945(9) 0.6870(4) 0.3158(2) 0.0429(9) Uani 1 1 d . . . . .
H10A H 0.638126 0.669695 0.269851 0.052 Uiso 1 1 calc R U . . .
H10B H 0.620486 0.651738 0.314319 0.052 Uiso 1 1 calc R U . . .
C11 C 0.90905(10) 0.1867(4) 0.8304(2) 0.0516(11) Uani 1 1 d . . . . .
H11A H 0.911508 0.164951 0.876871 0.062 Uiso 1 1 calc R U . . .
H11B H 0.927797 0.155455 0.829195 0.062 Uiso 1 1 calc R U . . .
C12 C 0.90916(10) 0.3206(4) 0.8254(2) 0.0513(11) Uani 1 1 d . . . . .
H12A H 0.904312 0.342939 0.777100 0.062 Uiso 1 1 calc R U . . .
H12B H 0.930796 0.350038 0.859353 0.062 Uiso 1 1 calc R U . . .
C13 C 0.84556(8) 0.3122(3) 0.78991(19) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.84280(8) 0.2040(3) 0.75715(19) 0.0305(7) Uani 1 1 d . . . . .
C15 C 0.78438(8) 0.2621(3) 0.72275(18) 0.0292(7) Uani 1 1 d . . . . .
C16 C 0.75165(8) 0.2621(3) 0.69934(18) 0.0314(8) Uani 1 1 d . . . . .
C17 C 0.69477(8) 0.3161(3) 0.67659(18) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.69159(8) 0.2061(3) 0.64569(18) 0.0295(7) Uani 1 1 d . . . . .
C19 C 0.62913(9) 0.1971(3) 0.6206(2) 0.0413(9) Uani 1 1 d . . . . .
H19A H 0.607300 0.167347 0.588747 0.050 Uiso 1 1 calc R U . . .
H19B H 0.634683 0.179150 0.670009 0.050 Uiso 1 1 calc R U . . .
C20 C 0.62929(9) 0.3317(3) 0.6121(2) 0.0395(9) Uani 1 1 d . . . . .
H20A H 0.610750 0.365936 0.612962 0.047 Uiso 1 1 calc R U . . .
H20B H 0.626842 0.349670 0.565129 0.047 Uiso 1 1 calc R U . . .
C21 C 0.38954(8) 0.1968(3) 0.0965(2) 0.0348(8) Uani 1 1 d . . . . .
H21A H 0.411378 0.165827 0.126823 0.042 Uiso 1 1 calc R U . . .
H21B H 0.383235 0.180345 0.046491 0.042 Uiso 1 1 calc R U . . .
C22 C 0.39001(8) 0.3315(3) 0.10675(19) 0.0351(8) Uani 1 1 d . . . . .
H22A H 0.408110 0.365503 0.103979 0.042 Uiso 1 1 calc R U . . .
H22B H 0.393569 0.348047 0.154802 0.042 Uiso 1 1 calc R U . . .
C23 C 0.32378(7) 0.3134(3) 0.04159(18) 0.0270(7) Uani 1 1 d . . . . .
C24 C 0.32733(8) 0.2014(3) 0.07064(17) 0.0264(7) Uani 1 1 d . . . . .
C25 C 0.26646(7) 0.2511(3) 0.01124(18) 0.0274(7) Uani 1 1 d . . . . .
C26 C 0.45789(9) 0.0405(4) 0.2576(2) 0.0410(9) Uani 1 1 d . . . . .
C27 C 0.48410(9) 0.0422(4) 0.3365(2) 0.0384(9) Uani 1 1 d . . . . .
C28 C 0.49093(12) -0.0446(4) 0.3856(3) 0.0566(12) Uani 1 1 d . . . . .
H28 H 0.477734 -0.112692 0.373017 0.068 Uiso 1 1 calc R U . . .
C29 C 0.51868(13) -0.0340(5) 0.4583(3) 0.0644(14) Uani 1 1 d . . . . .
C30 C 0.53574(11) 0.0773(5) 0.4725(2) 0.0624(14) Uani 1 1 d . . . . .
H30 H 0.553079 0.092197 0.518804 0.075 Uiso 1 1 calc R U . . .
C31 C 0.52754(9) 0.1612(5) 0.4211(2) 0.0492(11) Uani 1 1 d . . . . .
C32 C 0.54455(10) 0.2794(5) 0.4275(2) 0.0594(13) Uani 1 1 d . . . . .
C33 C 0.500000 0.7556(5) 0.250000 0.0473(15) Uani 1 2 d S T P . .
C34 C 0.52448(9) 0.6881(4) 0.2462(2) 0.0401(9) Uani 1 1 d . . . . .
H34 H 0.541071 0.728033 0.243751 0.048 Uiso 1 1 calc R U . . .
C35 C 0.52371(8) 0.5668(3) 0.24616(19) 0.0319(8) Uani 1 1 d . . . . .
C36 C 0.54757(9) 0.4823(4) 0.2414(2) 0.0368(8) Uani 1 1 d . . . . .
O11 O 0.5292(5) 0.530(2) 0.5253(14) 0.281(9) Uani 0.5 1 d D . P B -1
H11 H 0.533694 0.584394 0.555038 0.337 Uiso 0.5 1 calc R U P B -1
C37 C 0.4869(7) 0.438(3) 0.4674(19) 0.281(9) Uani 0.5 1 d D . P B -1
H37A H 0.465063 0.427397 0.427999 0.337 Uiso 0.5 1 calc R U P B -1
H37B H 0.500425 0.374844 0.466402 0.337 Uiso 0.5 1 calc R U P B -1
H37C H 0.486994 0.435041 0.512494 0.337 Uiso 0.5 1 calc R U P B -1
C38 C 0.4996(7) 0.559(3) 0.4603(14) 0.281(9) Uani 0.5 1 d D . P B -1
H38A H 0.501873 0.566494 0.417754 0.337 Uiso 0.5 1 calc R U P B -1
H38B H 0.488153 0.627988 0.464839 0.337 Uiso 0.5 1 calc R U P B -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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(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
_geom_angle_publ_flag
O3 Tb1 O3 146.07(15) 2_655 . ?
O3 Tb1 O1 123.38(10) 2_655 2_655 ?
O3 Tb1 O1 83.00(10) . 2_655 ?
O3 Tb1 O1 83.00(10) 2_655 . ?
O3 Tb1 O1 123.38(10) . . ?
O1 Tb1 O1 85.55(13) 2_655 . ?
O3 Tb1 O7 84.93(10) 2_655 . ?
O3 Tb1 O7 79.79(10) . . ?
O1 Tb1 O7 78.52(9) 2_655 . ?
O1 Tb1 O7 150.13(9) . . ?
O3 Tb1 O7 79.79(10) 2_655 2_655 ?
O3 Tb1 O7 84.93(10) . 2_655 ?
O1 Tb1 O7 150.13(9) 2_655 2_655 ?
O1 Tb1 O7 78.51(9) . 2_655 ?
O7 Tb1 O7 125.86(12) . 2_655 ?
O3 Tb1 O8 73.04(8) 2_655 . ?
O3 Tb1 O8 73.04(8) . . ?
O1 Tb1 O8 137.22(6) 2_655 . ?
O1 Tb1 O8 137.22(6) . . ?
O7 Tb1 O8 62.93(6) . . ?
O7 Tb1 O8 62.93(6) 2_655 . ?
O3 Tb1 O2 62.44(9) 2_655 2_655 ?
O3 Tb1 O2 141.81(9) . 2_655 ?
O1 Tb1 O2 61.47(9) 2_655 2_655 ?
O1 Tb1 O2 70.39(9) . 2_655 ?
O7 Tb1 O2 79.80(9) . 2_655 ?
O7 Tb1 O2 132.94(8) 2_655 2_655 ?
O8 Tb1 O2 123.64(6) . 2_655 ?
O3 Tb1 O2 141.81(9) 2_655 . ?
O3 Tb1 O2 62.44(9) . . ?
O1 Tb1 O2 70.39(9) 2_655 . ?
O1 Tb1 O2 61.47(9) . . ?
O7 Tb1 O2 132.95(8) . . ?
O7 Tb1 O2 79.80(9) 2_655 . ?
O8 Tb1 O2 123.64(6) . . ?
O2 Tb1 O2 112.72(13) 2_655 . ?
C1A S1 C4 100.8(5) . . ?
C4 S1 C1 103.6(3) . . ?
C5 S2 C4 94.84(17) . . ?
C6 S3 C7 95.16(17) . . ?
C7 S4 C10 99.85(18) . . ?
C8 S5 C9 103.08(19) . . ?
C8 S6 C6 94.95(17) . . ?
C5 S7 C3 94.86(17) . . ?
C3 S8 C2 99.1(3) . . ?
C3 S8 C2A 103.1(5) . . ?
C14 S9 C11 101.20(19) . . ?
C15 S10 C14 96.05(17) . . ?
C16 S11 C18 95.62(17) . . ?
C18 S12 C19 101.45(18) . . ?
C17 S13 C20 100.16(18) . . ?
C16 S14 C17 95.88(17) . . ?
C15 S15 C13 95.98(17) . . ?
C13 S16 C12 101.18(19) . . ?
C24 S17 C21 101.01(16) . . ?
C25 S18 C24 95.66(16) . . ?
C25 S19 C23 95.69(16) . . ?
C23 S20 C22 101.39(17) . . ?
C26 O1 Tb1 131.6(2) . . ?
C27 O2 C31 119.7(3) . . ?
C27 O2 Tb1 119.6(2) . . ?
C31 O2 Tb1 117.8(2) . . ?
C32 O3 Tb1 129.3(3) . . ?
C36 O7 Tb1 128.6(2) . . ?
C35 O8 C35 120.0(4) . 2_655 ?
C35 O8 Tb1 120.0(2) . . ?
C35 O8 Tb1 120.0(2) 2_655 . ?
H1W O12 H2W 109.5 . . ?
C2 C1 S1 114.8(6) . . ?
C2 C1 H1A 108.6 . . ?
S1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S8 110.6(7) . . ?
C1 C2 H2A 109.5 . . ?
S8 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
S8 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2A C1A S1 114.2(15) . . ?
C2A C1A H1C 108.7 . . ?
S1 C1A H1C 108.7 . . ?
C2A C1A H1D 108.7 . . ?
S1 C1A H1D 108.7 . . ?
H1C C1A H1D 107.6 . . ?
C1A C2A S8 118.3(13) . . ?
C1A C2A H2C 107.7 . . ?
S8 C2A H2C 107.7 . . ?
C1A C2A H2D 107.7 . . ?
S8 C2A H2D 107.7 . . ?
H2C C2A H2D 107.1 . . ?
C4 C3 S8 126.7(3) . . ?
C4 C3 S7 117.4(3) . . ?
S8 C3 S7 115.9(2) . . ?
C3 C4 S1 128.3(3) . . ?
C3 C4 S2 117.2(3) . . ?
S1 C4 S2 114.4(2) . . ?
C6 C5 S7 123.2(3) . . ?
C6 C5 S2 121.5(3) . . ?
S7 C5 S2 115.4(2) . . ?
C5 C6 S3 122.6(3) . . ?
C5 C6 S6 122.3(3) . . ?
S3 C6 S6 115.0(2) . . ?
C8 C7 S4 128.3(3) . . ?
C8 C7 S3 117.3(3) . . ?
S4 C7 S3 114.4(2) . . ?
C7 C8 S5 128.5(3) . . ?
C7 C8 S6 117.1(3) . . ?
S5 C8 S6 114.4(2) . . ?
C10 C9 S5 115.0(3) . . ?
C10 C9 H9A 108.5 . . ?
S5 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
S5 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 S4 113.7(3) . . ?
C9 C10 H10A 108.8 . . ?
S4 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S4 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 S9 115.1(3) . . ?
C12 C11 H11A 108.5 . . ?
S9 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
S9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 S16 113.9(3) . . ?
C11 C12 H12A 108.8 . . ?
S16 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
S16 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 S16 128.2(3) . . ?
C14 C13 S15 116.4(2) . . ?
S16 C13 S15 115.4(2) . . ?
C13 C14 S9 128.8(3) . . ?
C13 C14 S10 116.3(3) . . ?
S9 C14 S10 114.9(2) . . ?
C16 C15 S10 123.3(3) . . ?
C16 C15 S15 121.5(3) . . ?
S10 C15 S15 115.12(19) . . ?
C15 C16 S14 121.8(3) . . ?
C15 C16 S11 122.9(3) . . ?
S14 C16 S11 115.3(2) . . ?
C18 C17 S13 129.2(3) . . ?
C18 C17 S14 116.2(3) . . ?
S13 C17 S14 114.6(2) . . ?
C17 C18 S11 116.9(3) . . ?
C17 C18 S12 128.2(3) . . ?
S11 C18 S12 115.0(2) . . ?
C20 C19 S12 114.2(3) . . ?
C20 C19 H19A 108.7 . . ?
S12 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S12 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S13 113.5(3) . . ?
C19 C20 H20A 108.9 . . ?
S13 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
S13 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 S17 114.3(3) . . ?
C22 C21 H21A 108.7 . . ?
S17 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
S17 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 S20 113.4(2) . . ?
C21 C22 H22A 108.9 . . ?
S20 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
S20 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 S20 128.7(2) . . ?
C24 C23 S19 116.8(2) . . ?
S20 C23 S19 114.42(19) . . ?
C23 C24 S17 128.5(3) . . ?
C23 C24 S18 116.1(2) . . ?
S17 C24 S18 115.41(19) . . ?
C25 C25 S19 122.5(3) 7 . ?
C25 C25 S18 121.8(3) 7 . ?
S19 C25 S18 115.72(18) . . ?
O6 C26 O1 127.9(4) . . ?
O6 C26 C27 118.1(4) . . ?
O1 C26 C27 114.0(3) . . ?
C28 C27 O2 121.7(4) . . ?
C28 C27 C26 127.2(4) . . ?
O2 C27 C26 111.0(3) . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
O5 C29 C30 122.2(5) . . ?
O5 C29 C28 123.3(6) . . ?
C30 C29 C28 114.4(4) . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 O2 121.4(4) . . ?
C30 C31 C32 127.2(4) . . ?
O2 C31 C32 111.3(4) . . ?
O4 C32 O3 126.5(5) . . ?
O4 C32 C31 117.6(5) . . ?
O3 C32 C31 115.9(4) . . ?
O9 C33 C34 121.7(2) . . ?
O9 C33 C34 121.7(2) . 2_655 ?
C34 C33 C34 116.6(5) . 2_655 ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 O8 121.5(3) . . ?
C34 C35 C36 126.6(3) . . ?
O8 C35 C36 111.9(3) . . ?
O10 C36 O7 127.7(4) . . ?
O10 C36 C35 116.4(3) . . ?
O7 C36 C35 115.8(3) . . ?
C38 O11 H11 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O11 C38 C37 87.3(10) . . ?
O11 C38 H38A 114.1 . . ?
C37 C38 H38A 114.1 . . ?
O11 C38 H38B 114.1 . . ?
C37 C38 H38B 114.1 . . ?
H38A C38 H38B 111.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.336(3) 2_655 ?
Tb1 O3 2.337(3) . ?
Tb1 O1 2.351(3) 2_655 ?
Tb1 O1 2.351(3) . ?
Tb1 O7 2.365(2) . ?
Tb1 O7 2.365(2) 2_655 ?
Tb1 O8 2.554(4) . ?
Tb1 O2 2.587(3) 2_655 ?
Tb1 O2 2.587(3) . ?
S1 C1A 1.738(16) . ?
S1 C4 1.742(4) . ?
S1 C1 1.804(8) . ?
S2 C5 1.748(4) . ?
S2 C4 1.762(4) . ?
S3 C6 1.736(4) . ?
S3 C7 1.754(4) . ?
S4 C7 1.736(4) . ?
S4 C10 1.802(4) . ?
S5 C8 1.738(4) . ?
S5 C9 1.801(4) . ?
S6 C8 1.750(3) . ?
S6 C6 1.755(4) . ?
S7 C5 1.744(4) . ?
S7 C3 1.760(4) . ?
S8 C3 1.743(4) . ?
S8 C2 1.778(8) . ?
S8 C2A 1.859(16) . ?
S9 C14 1.736(4) . ?
S9 C11 1.802(4) . ?
S10 C15 1.719(4) . ?
S10 C14 1.748(3) . ?
S11 C16 1.725(4) . ?
S11 C18 1.738(4) . ?
S12 C18 1.741(3) . ?
S12 C19 1.809(4) . ?
S13 C17 1.731(4) . ?
S13 C20 1.799(4) . ?
S14 C16 1.721(4) . ?
S14 C17 1.742(3) . ?
S15 C15 1.728(4) . ?
S15 C13 1.743(3) . ?
S16 C13 1.731(3) . ?
S16 C12 1.802(4) . ?
S17 C24 1.732(3) . ?
S17 C21 1.804(4) . ?
S18 C25 1.723(3) . ?
S18 C24 1.748(3) . ?
S19 C25 1.715(3) . ?
S19 C23 1.742(3) . ?
S20 C23 1.734(3) . ?
S20 C22 1.807(4) . ?
O1 C26 1.265(5) . ?
O2 C27 1.356(5) . ?
O2 C31 1.359(4) . ?
O3 C32 1.262(5) . ?
O4 C32 1.220(5) . ?
O5 C29 1.238(6) . ?
O6 C26 1.224(5) . ?
O7 C36 1.255(4) . ?
O8 C35 1.355(4) . ?
O8 C35 1.355(4) 2_655 ?
O9 C33 1.229(8) . ?
O10 C36 1.232(4) . ?
O12 H1W 0.8300 . ?
O12 H2W 0.8302 . ?
C1 C2 1.537(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1A C2A 1.47(3) . ?
C1A H1C 0.9700 . ?
C1A H1D 0.9700 . ?
C2A H2C 0.9700 . ?
C2A H2D 0.9700 . ?
C3 C4 1.336(5) . ?
C5 C6 1.360(5) . ?
C7 C8 1.343(5) . ?
C9 C10 1.500(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.485(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.359(5) . ?
C15 C16 1.377(5) . ?
C17 C18 1.356(5) . ?
C19 C20 1.500(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.503(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.357(5) . ?
C25 C25 1.390(6) 7 ?
C26 C27 1.511(6) . ?
C27 C28 1.335(6) . ?
C28 C29 1.451(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.421(7) . ?
C30 C31 1.338(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.507(7) . ?
C33 C34 1.422(5) . ?
C33 C34 1.422(5) 2_655 ?
C34 C35 1.341(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.514(5) . ?
O11 C38 1.430(10) . ?
O11 H11 0.8200 . ?
C37 C38 1.511(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O12 H2W O10 . . . 2.988(10) 0.830 2.305 139.9 no
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
_geom_torsion_publ_flag
C4 S1 C1 C2 31.2(9) . . . . ?
S1 C1 C2 S8 -68.2(10) . . . . ?
C3 S8 C2 C1 62.4(8) . . . . ?
C4 S1 C1A C2A -57.2(17) . . . . ?
S1 C1A C2A S8 60(2) . . . . ?
C3 S8 C2A C1A -25.0(19) . . . . ?
C2 S8 C3 C4 -30.1(5) . . . . ?
C2A S8 C3 C4 -5.5(8) . . . . ?
C2 S8 C3 S7 147.8(4) . . . . ?
C2A S8 C3 S7 172.3(7) . . . . ?
C5 S7 C3 C4 5.0(3) . . . . ?
C5 S7 C3 S8 -173.1(2) . . . . ?
S8 C3 C4 S1 -0.4(5) . . . . ?
S7 C3 C4 S1 -178.3(2) . . . . ?
S8 C3 C4 S2 175.6(2) . . . . ?
S7 C3 C4 S2 -2.3(4) . . . . ?
C1A S1 C4 C3 29.0(8) . . . . ?
C1 S1 C4 C3 3.8(5) . . . . ?
C1A S1 C4 S2 -147.1(7) . . . . ?
C1 S1 C4 S2 -172.3(4) . . . . ?
C5 S2 C4 C3 -1.7(3) . . . . ?
C5 S2 C4 S1 174.8(2) . . . . ?
C3 S7 C5 C6 173.6(3) . . . . ?
C3 S7 C5 S2 -6.0(2) . . . . ?
C4 S2 C5 C6 -174.5(3) . . . . ?
C4 S2 C5 S7 5.1(2) . . . . ?
S7 C5 C6 S3 179.1(2) . . . . ?
S2 C5 C6 S3 -1.3(5) . . . . ?
S7 C5 C6 S6 1.5(5) . . . . ?
S2 C5 C6 S6 -178.9(2) . . . . ?
C7 S3 C6 C5 175.7(3) . . . . ?
C7 S3 C6 S6 -6.5(2) . . . . ?
C8 S6 C6 C5 -175.3(3) . . . . ?
C8 S6 C6 S3 7.0(2) . . . . ?
C10 S4 C7 C8 21.9(4) . . . . ?
C10 S4 C7 S3 -156.2(2) . . . . ?
C6 S3 C7 C8 3.3(3) . . . . ?
C6 S3 C7 S4 -178.3(2) . . . . ?
S4 C7 C8 S5 -0.5(6) . . . . ?
S3 C7 C8 S5 177.5(2) . . . . ?
S4 C7 C8 S6 -177.0(2) . . . . ?
S3 C7 C8 S6 1.0(4) . . . . ?
C9 S5 C8 C7 4.2(4) . . . . ?
C9 S5 C8 S6 -179.2(2) . . . . ?
C6 S6 C8 C7 -4.8(3) . . . . ?
C6 S6 C8 S5 178.2(2) . . . . ?
C8 S5 C9 C10 -37.7(4) . . . . ?
S5 C9 C10 S4 67.7(4) . . . . ?
C7 S4 C10 C9 -54.6(3) . . . . ?
C14 S9 C11 C12 -45.0(4) . . . . ?
S9 C11 C12 S16 69.5(4) . . . . ?
C13 S16 C12 C11 -48.8(4) . . . . ?
C12 S16 C13 C14 14.7(4) . . . . ?
C12 S16 C13 S15 -165.4(2) . . . . ?
C15 S15 C13 C14 1.0(3) . . . . ?
C15 S15 C13 S16 -178.9(2) . . . . ?
S16 C13 C14 S9 0.8(6) . . . . ?
S15 C13 C14 S9 -179.2(2) . . . . ?
S16 C13 C14 S10 -178.7(2) . . . . ?
S15 C13 C14 S10 1.4(4) . . . . ?
C11 S9 C14 C13 10.2(4) . . . . ?
C11 S9 C14 S10 -170.4(2) . . . . ?
C15 S10 C14 C13 -3.0(3) . . . . ?
C15 S10 C14 S9 177.4(2) . . . . ?
C14 S10 C15 C16 -174.5(3) . . . . ?
C14 S10 C15 S15 3.7(2) . . . . ?
C13 S15 C15 C16 175.1(3) . . . . ?
C13 S15 C15 S10 -3.1(2) . . . . ?
S10 C15 C16 S14 -178.6(2) . . . . ?
S15 C15 C16 S14 3.3(4) . . . . ?
S10 C15 C16 S11 1.4(5) . . . . ?
S15 C15 C16 S11 -176.6(2) . . . . ?
C17 S14 C16 C15 -177.8(3) . . . . ?
C17 S14 C16 S11 2.1(2) . . . . ?
C18 S11 C16 C15 177.4(3) . . . . ?
C18 S11 C16 S14 -2.5(2) . . . . ?
C20 S13 C17 C18 -16.8(4) . . . . ?
C20 S13 C17 S14 163.2(2) . . . . ?
C16 S14 C17 C18 -0.7(3) . . . . ?
C16 S14 C17 S13 179.2(2) . . . . ?
S13 C17 C18 S11 179.1(2) . . . . ?
S14 C17 C18 S11 -0.9(4) . . . . ?
S13 C17 C18 S12 -0.4(5) . . . . ?
S14 C17 C18 S12 179.6(2) . . . . ?
C16 S11 C18 C17 2.0(3) . . . . ?
C16 S11 C18 S12 -178.4(2) . . . . ?
C19 S12 C18 C17 -9.3(4) . . . . ?
C19 S12 C18 S11 171.1(2) . . . . ?
C18 S12 C19 C20 44.5(3) . . . . ?
S12 C19 C20 S13 -71.1(4) . . . . ?
C17 S13 C20 C19 51.5(3) . . . . ?
C24 S17 C21 C22 48.6(3) . . . . ?
S17 C21 C22 S20 -70.2(3) . . . . ?
C23 S20 C22 C21 47.2(3) . . . . ?
C22 S20 C23 C24 -13.9(4) . . . . ?
C22 S20 C23 S19 168.5(2) . . . . ?
C25 S19 C23 C24 0.8(3) . . . . ?
C25 S19 C23 S20 178.7(2) . . . . ?
S20 C23 C24 S17 1.6(5) . . . . ?
S19 C23 C24 S17 179.1(2) . . . . ?
S20 C23 C24 S18 -177.7(2) . . . . ?
S19 C23 C24 S18 -0.1(4) . . . . ?
C21 S17 C24 C23 -14.6(4) . . . . ?
C21 S17 C24 S18 164.7(2) . . . . ?
C25 S18 C24 C23 -0.6(3) . . . . ?
C25 S18 C24 S17 -180.0(2) . . . . ?
C23 S19 C25 C25 177.1(4) . . . 7 ?
C23 S19 C25 S18 -1.2(2) . . . . ?
C24 S18 C25 C25 -177.2(4) . . . 7 ?
C24 S18 C25 S19 1.2(2) . . . . ?
Tb1 O1 C26 O6 173.2(3) . . . . ?
Tb1 O1 C26 C27 -5.2(5) . . . . ?
C31 O2 C27 C28 -0.2(6) . . . . ?
Tb1 O2 C27 C28 160.3(3) . . . . ?
C31 O2 C27 C26 -177.7(3) . . . . ?
Tb1 O2 C27 C26 -17.2(4) . . . . ?
O6 C26 C27 C28 18.5(6) . . . . ?
O1 C26 C27 C28 -162.9(4) . . . . ?
O6 C26 C27 O2 -164.2(4) . . . . ?
O1 C26 C27 O2 14.4(5) . . . . ?
O2 C27 C28 C29 -2.2(7) . . . . ?
C26 C27 C28 C29 174.9(4) . . . . ?
C27 C28 C29 O5 -173.7(5) . . . . ?
C27 C28 C29 C30 3.9(7) . . . . ?
O5 C29 C30 C31 174.1(5) . . . . ?
C28 C29 C30 C31 -3.5(7) . . . . ?
C29 C30 C31 O2 1.4(7) . . . . ?
C29 C30 C31 C32 -176.4(5) . . . . ?
C27 O2 C31 C30 0.6(6) . . . . ?
Tb1 O2 C31 C30 -160.2(4) . . . . ?
C27 O2 C31 C32 178.7(4) . . . . ?
Tb1 O2 C31 C32 17.9(5) . . . . ?
Tb1 O3 C32 O4 170.8(5) . . . . ?
Tb1 O3 C32 C31 -8.4(6) . . . . ?
C30 C31 C32 O4 -9.1(8) . . . . ?
O2 C31 C32 O4 172.9(5) . . . . ?
C30 C31 C32 O3 170.2(5) . . . . ?
O2 C31 C32 O3 -7.8(6) . . . . ?
O9 C33 C34 C35 -179.9(3) . . . . ?
C34 C33 C34 C35 0.1(3) 2_655 . . . ?
C33 C34 C35 O8 -0.3(5) . . . . ?
C33 C34 C35 C36 179.1(3) . . . . ?
C35 O8 C35 C34 0.1(3) 2_655 . . . ?
Tb1 O8 C35 C34 -179.8(3) . . . . ?
C35 O8 C35 C36 -179.3(3) 2_655 . . . ?
Tb1 O8 C35 C36 0.7(3) . . . . ?
Tb1 O7 C36 O10 168.5(3) . . . . ?
Tb1 O7 C36 C35 -11.1(5) . . . . ?
C34 C35 C36 O10 6.7(6) . . . . ?
O8 C35 C36 O10 -173.9(3) . . . . ?
C34 C35 C36 O7 -173.7(4) . . . . ?
O8 C35 C36 O7 5.8(5) . . . . ?
