#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:51:34 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249653.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_7249653
loop_
_publ_author_name
'Xu, Shi-Xian'
'Lu, Na'
'Wang, Li'
'Liu, Sui-Jun'
_publ_section_title
;
 Chain-based fluorescent TbIII metal--organic framework with good
 stability as a blue-shift and turn-on sensor toward H2PO4−
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              415
_journal_page_last               420
_journal_paper_doi               10.1039/D4CE01073F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C60 H32 N6 O16 S3 Tb3'
_chemical_formula_sum            'C60 H32 N6 O16 S3 Tb3'
_chemical_formula_weight         1665.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.758(2)
_cell_angle_beta                 95.709(2)
_cell_angle_gamma                102.086(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7857(5)
_cell_length_b                   18.8668(11)
_cell_length_c                   20.7919(13)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.86
_cell_volume                     3018.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44107
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.818
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.7682.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5728
_refine_diff_density_max         4.589
_refine_diff_density_min         -2.938
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         13756
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0824P)²+14.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10392
_reflns_number_total             13756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01073f2.cif
_cod_data_source_block           JXUST-52
_cod_depositor_comments          'Adding full bibliography for 7249653.cif.'
_cod_database_code               7249653
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.629
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O13 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) = Uanis(O14)
3. Rigid body (RIGU) restrains
 O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C25(H25), C24(H24), C23(H23), C26(H26), C30(H30), C32(H32),
  C35(H35), C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C45(H45),
 C46(H46), C50(H50), C51(H51), C56(H56), C57(H57), C58(H58), C59(H59)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.60065(4) 0.11823(2) 0.05222(2) 0.01453(10) Uani 1 1 d . . . . .
S1 S 0.9831(4) -0.19038(18) -0.56569(13) 0.0442(7) Uani 1 1 d . . . . .
N1 N 0.8833(10) -0.1753(5) -0.6258(4) 0.0335(18) Uani 1 1 d . . . . .
O1 O 0.5141(7) -0.1328(4) -0.9521(3) 0.0287(14) Uani 1 1 d . . . . .
C1 C 0.6236(9) -0.1517(5) -0.9260(4) 0.0182(16) Uani 1 1 d . U . . .
Tb2 Tb 0.82318(4) -0.02122(2) -0.07393(2) 0.01446(10) Uani 1 1 d . . . . .
S2 S 1.4084(3) 0.77050(15) 0.35738(13) 0.0353(5) Uani 1 1 d . . . . .
N2 N 0.9455(10) -0.1274(5) -0.4941(4) 0.0353(19) Uani 1 1 d . . . . .
O2 O 0.7261(7) -0.1792(4) -0.9583(3) 0.0320(15) Uani 1 1 d . . . . .
C2 C 0.6384(10) -0.1404(5) -0.8493(4) 0.0226(17) Uani 1 1 d . . . . .
Tb3 Tb 1.03786(4) 0.18880(2) -0.00576(2) 0.01686(10) Uani 1 1 d . . . . .
S3 S 0.6415(4) -0.32090(16) -0.57259(14) 0.0447(7) Uani 1 1 d . . . . .
N3 N 1.2787(9) 0.6838(5) 0.3188(4) 0.0307(17) Uani 1 1 d . . . . .
O3 O 0.9165(8) 0.1760(4) -0.1211(3) 0.0324(15) Uani 1 1 d . . . . .
C3 C 0.7272(12) -0.1766(6) -0.8226(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.773008 -0.213476 -0.853399 0.045 Uiso 1 1 calc R U . . .
N4 N 1.3954(9) 0.7962(4) 0.4400(4) 0.0293(17) Uani 1 1 d . . . . .
O4 O 0.9628(7) 0.0641(4) -0.1260(3) 0.0232(12) Uani 1 1 d . . . . .
C4 C 0.5605(13) -0.0912(7) -0.8042(5) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.490327 -0.069589 -0.821948 0.050 Uiso 1 1 calc R U . . .
N5 N 0.7173(10) -0.3088(5) -0.4944(4) 0.0339(18) Uani 1 1 d . . . . .
O5 O 1.6471(7) 0.9509(4) 0.8236(3) 0.0293(14) Uani 1 1 d . . . . .
C5 C 0.5884(13) -0.0743(7) -0.7316(5) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.538230 -0.039657 -0.701140 0.051 Uiso 1 1 calc R U . . .
N6 N 0.5933(10) -0.4166(5) -0.6170(4) 0.0329(18) Uani 1 1 d . . . . .
O6 O 1.4089(7) 0.9133(4) 0.8466(3) 0.0293(14) Uani 1 1 d . . . . .
C6 C 0.7516(12) -0.1606(6) -0.7513(5) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.813556 -0.186888 -0.735177 0.046 Uiso 1 1 calc R U . . .
O7 O 0.6900(7) 0.2617(3) 0.0972(3) 0.0251(13) Uani 1 1 d . . . . .
C7 C 0.6876(10) -0.1071(5) -0.7032(4) 0.0233(17) Uani 1 1 d . . . . .
O8 O 0.9138(7) 0.2831(4) 0.0573(3) 0.0326(15) Uani 1 1 d . . . . .
C8 C 0.7228(10) -0.0819(5) -0.6244(4) 0.0242(18) Uani 1 1 d . . . . .
O9 O 0.3705(7) -0.8421(3) -0.8936(3) 0.0227(12) Uani 1 1 d . . . . .
C9 C 0.6705(11) -0.0227(6) -0.5764(4) 0.031(2) Uani 1 1 d . . . . .
H9 H 0.608620 0.002330 -0.594341 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8182(10) -0.1163(5) -0.5906(4) 0.0240(18) Uani 1 1 d . . . . .
O10 O 0.2098(6) -0.7672(3) -0.8969(3) 0.0225(12) Uani 1 1 d . . . . .
C11 C 0.8516(10) -0.0896(5) -0.5143(4) 0.0244(18) Uani 1 1 d . . . . .
C13 C 0.7922(10) -0.0277(5) -0.4674(4) 0.0258(18) Uani 1 1 d . . . . .
O13 O 1.0575(5) 0.0699(3) 0.0011(3) 0.0104(7) Uani 1 1 d . U . . .
C12 C 0.7037(11) 0.0030(6) -0.5019(5) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.662501 0.043980 -0.473824 0.039 Uiso 1 1 calc R U . . .
O12 O 0.9779(7) -0.0915(3) -0.1389(3) 0.0244(13) Uani 1 1 d . . . . .
C14 C 0.8255(11) 0.0038(6) -0.3882(5) 0.0284(19) Uani 1 1 d . . . . .
O14 O 0.6441(5) -0.0116(3) 0.0031(3) 0.0104(7) Uani 1 1 d . . . . .
C15 C 0.8943(11) -0.0336(6) -0.3514(5) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.919900 -0.081044 -0.377439 0.036 Uiso 1 1 calc R U . . .
O15 O 0.7752(6) 0.1074(3) -0.0290(3) 0.0145(10) Uani 1 1 d . . . . .
C16 C 0.7879(13) 0.0739(7) -0.3462(5) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.742325 0.100299 -0.368779 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8154(12) 0.1056(6) -0.2725(5) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.787558 0.152372 -0.246256 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9247(11) -0.0015(6) -0.2773(5) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.972610 -0.026855 -0.254261 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8847(11) 0.0680(5) -0.2373(4) 0.0262(18) Uani 1 1 d . . . . .
C20 C 0.9212(10) 0.1045(5) -0.1578(4) 0.0231(17) Uani 1 1 d . . . . .
O1W O 1.1712(9) 0.3163(4) -0.0017(5) 0.052(2) Uani 1 1 d . . . . .
H1WA H 1.125366 0.357998 -0.001713 0.078 Uiso 1 1 d R U . . .
H1WB H 1.281787 0.336649 0.000458 0.078 Uiso 1 1 d R U . . .
C21 C 1.4988(10) 0.9198(5) 0.8055(4) 0.0234(17) Uani 1 1 d . . . . .
C25 C 1.4619(10) 0.8261(6) 0.6028(4) 0.0286(19) Uani 1 1 d . . . . .
H25 H 1.529383 0.817702 0.570317 0.034 Uiso 1 1 calc R U . . .
C24 C 1.2646(10) 0.8583(6) 0.7005(4) 0.0273(19) Uani 1 1 d . . . . .
H24 H 1.197200 0.870323 0.732778 0.033 Uiso 1 1 calc R U . . .
C23 C 1.5256(9) 0.8705(5) 0.6759(4) 0.0249(18) Uani 1 1 d . . . . .
H23 H 1.635276 0.891158 0.691787 0.030 Uiso 1 1 calc R U . . .
C22 C 1.4273(9) 0.8842(5) 0.7254(4) 0.0192(16) Uani 1 1 d . . . . .
C28 C 1.2278(10) 0.7335(5) 0.5023(4) 0.0236(17) Uani 1 1 d . . . . .
C27 C 1.2985(9) 0.7942(5) 0.5778(4) 0.0197(16) Uani 1 1 d . . . . .
C26 C 1.2014(11) 0.8144(6) 0.6273(5) 0.030(2) Uani 1 1 d . . . . .
H26 H 1.091692 0.798261 0.611205 0.036 Uiso 1 1 calc R U . . .
C29 C 1.2837(9) 0.7354(5) 0.4405(4) 0.0227(17) Uani 1 1 d . . . . .
C30 C 1.1064(11) 0.6677(5) 0.4888(5) 0.0288(19) Uani 1 1 d . . . . .
H30 H 1.065346 0.663791 0.527187 0.035 Uiso 1 1 calc R U . . .
C31 C 1.2159(9) 0.6712(5) 0.3707(4) 0.0233(17) Uani 1 1 d . . . . .
C32 C 1.0404(11) 0.6052(5) 0.4191(5) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.957543 0.562459 0.414240 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0893(10) 0.6034(5) 0.3594(4) 0.0237(17) Uani 1 1 d . . . . .
C34 C 1.0206(10) 0.5325(5) 0.2876(5) 0.0260(18) Uani 1 1 d . . . . .
C35 C 1.1122(10) 0.5013(5) 0.2386(5) 0.0278(19) Uani 1 1 d . . . . .
H35 H 1.218579 0.528591 0.246628 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8596(11) 0.4924(5) 0.2715(5) 0.031(2) Uani 1 1 d . . . . .
H36 H 0.794511 0.513836 0.302471 0.037 Uiso 1 1 calc R U . . .
C37 C 1.0462(10) 0.4295(5) 0.1777(5) 0.0260(18) Uani 1 1 d . . . . .
H37 H 1.109672 0.409122 0.145416 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7952(10) 0.4213(5) 0.2103(5) 0.030(2) Uani 1 1 d . . . . .
H38 H 0.687112 0.395964 0.200668 0.035 Uiso 1 1 calc R U . . .
C39 C 0.8864(11) 0.3870(5) 0.1635(4) 0.0245(18) Uani 1 1 d . . . . .
C40 C 0.8220(12) 0.3055(5) 0.1018(6) 0.036(2) Uani 1 1 d . . . . .
C41 C 1.0346(9) -0.1506(5) -0.1558(4) 0.0174(16) Uani 1 1 d . . . . .
C42 C 0.9670(9) -0.2159(5) -0.2318(4) 0.0181(16) Uani 1 1 d . . . . .
C43 C 0.8461(10) -0.2097(5) -0.2731(4) 0.0221(17) Uani 1 1 d . . . . .
H43 H 0.805763 -0.165367 -0.255115 0.027 Uiso 1 1 calc R U . . .
C44 C 1.0289(9) -0.2819(5) -0.2581(4) 0.0204(16) Uani 1 1 d . . . . .
H44 H 1.113185 -0.285121 -0.229580 0.024 Uiso 1 1 calc R U . . .
C45 C 0.9653(10) -0.3424(5) -0.3264(4) 0.0254(18) Uani 1 1 d . . . . .
H45 H 1.005887 -0.386785 -0.343812 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7823(10) -0.2698(5) -0.3425(5) 0.0254(18) Uani 1 1 d . . . . .
H46 H 0.700628 -0.264443 -0.370749 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8374(10) -0.3369(5) -0.3702(4) 0.0217(17) Uani 1 1 d . . . . .
C48 C 0.7687(10) -0.4008(5) -0.4423(4) 0.0267(19) Uani 1 1 d . . . . .
C49 C 0.7068(10) -0.3825(5) -0.4988(4) 0.0247(18) Uani 1 1 d . . . . .
C50 C 0.7528(11) -0.4801(5) -0.4605(5) 0.032(2) Uani 1 1 d . . . . .
H50 H 0.790342 -0.494591 -0.425478 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6814(11) -0.5416(5) -0.5304(4) 0.0280(19) Uani 1 1 d . . . . .
H51 H 0.674079 -0.594660 -0.538797 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6383(10) -0.4452(5) -0.5689(5) 0.0261(18) Uani 1 1 d . . . . .
C53 C 0.6228(9) -0.5274(5) -0.5862(4) 0.0208(17) Uani 1 1 d . . . . .
C54 C 0.3293(9) -0.7775(4) -0.8677(4) 0.0165(15) Uani 1 1 d . . . . .
C55 C 0.4130(9) -0.7139(4) -0.7958(4) 0.0167(15) Uani 1 1 d . . . . .
C56 C 0.5353(9) -0.7209(5) -0.7551(4) 0.0204(16) Uani 1 1 d . . . . .
H56 H 0.571928 -0.766567 -0.773114 0.025 Uiso 1 1 calc R U . . .
C57 C 0.3600(10) -0.6449(5) -0.7695(4) 0.0258(18) Uani 1 1 d . . . . .
H57 H 0.279078 -0.638986 -0.797679 0.031 Uiso 1 1 calc R U . . .
C58 C 0.4283(10) -0.5858(5) -0.7016(5) 0.0282(19) Uani 1 1 d . . . . .
H58 H 0.391447 -0.540232 -0.683794 0.034 Uiso 1 1 calc R U . . .
C59 C 0.6054(10) -0.6602(5) -0.6868(4) 0.0237(18) Uani 1 1 d . . . . .
H59 H 0.689643 -0.665232 -0.659585 0.028 Uiso 1 1 calc R U . . .
C60 C 0.5512(10) -0.5924(5) -0.6587(4) 0.0240(18) Uani 1 1 d . . . . .
O11 O 1.1387(7) -0.1579(4) -0.1174(3) 0.0316(15) Uani 1 1 d . . . . .
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
_geom_angle_publ_flag
O1 Tb1 Tb2 91.05(14) 2_654 2_655 ?
O1 Tb1 O6 153.9(2) 2_654 2_766 ?
O1 Tb1 O7 80.3(2) 2_654 . ?
O1 Tb1 O9 86.43(19) 2_654 1_566 ?
O1 Tb1 O14 104.83(19) 2_654 . ?
O1 Tb1 O14 73.81(19) 2_654 2_655 ?
O1 Tb1 O15 69.70(18) 2_654 . ?
O6 Tb1 Tb2 63.13(15) 2_766 2_655 ?
O6 Tb1 O9 71.49(19) 2_766 1_566 ?
O6 Tb1 O14 84.84(19) 2_766 2_655 ?
O7 Tb1 Tb2 118.66(14) . 2_655 ?
O7 Tb1 O6 108.0(2) . 2_766 ?
O7 Tb1 O9 79.44(18) . 1_566 ?
O7 Tb1 O14 138.88(17) . 2_655 ?
O9 Tb1 Tb2 39.28(12) 1_566 2_655 ?
O14 Tb1 Tb2 33.24(11) 2_655 2_655 ?
O14 Tb1 Tb2 89.16(11) . 2_655 ?
O14 Tb1 O6 79.66(18) . 2_766 ?
O14 Tb1 O7 151.87(18) . . ?
O14 Tb1 O9 128.01(17) . 1_566 ?
O14 Tb1 O9 67.72(16) 2_655 1_566 ?
O14 Tb1 O14 67.41(18) . 2_655 ?
O15 Tb1 Tb2 144.11(12) . 2_655 ?
O15 Tb1 O6 133.57(19) . 2_766 ?
O15 Tb1 O7 88.58(18) . . ?
O15 Tb1 O9 154.86(18) . 1_566 ?
O15 Tb1 O14 110.88(16) . 2_655 ?
O15 Tb1 O14 68.28(17) . . ?
O11 Tb1 O1 133.5(2) 2_755 2_654 ?
O11 Tb1 Tb2 135.25(17) 2_755 2_655 ?
O11 Tb1 O6 72.1(2) 2_755 2_766 ?
O11 Tb1 O7 73.5(2) 2_755 . ?
O11 Tb1 O9 124.3(2) 2_755 1_566 ?
O11 Tb1 O14 83.85(19) 2_755 . ?
O11 Tb1 O14 146.07(19) 2_755 2_655 ?
O11 Tb1 O15 71.8(2) 2_755 . ?
N2 S1 N1 100.7(4) . . ?
C10 N1 S1 106.5(6) . . ?
C1 O1 Tb1 146.1(5) . 2_654 ?
O1 C1 O2 124.9(7) . . ?
O1 C1 C2 118.9(7) . . ?
O2 C1 C2 116.2(7) . . ?
O4 Tb2 O9 143.19(18) . 2_644 ?
O5 Tb2 O4 75.1(2) 1_444 . ?
O5 Tb2 O9 74.4(2) 1_444 2_644 ?
O5 Tb2 O13 141.10(19) 1_444 . ?
O5 Tb2 O13 148.00(19) 1_444 2_755 ?
O5 Tb2 O14 98.4(2) 1_444 . ?
O5 Tb2 O15 85.2(2) 1_444 . ?
O13 Tb2 O4 126.18(17) 2_755 . ?
O13 Tb2 O4 66.97(17) . . ?
O13 Tb2 O9 75.92(17) 2_755 2_644 ?
O13 Tb2 O9 143.91(17) . 2_644 ?
O13 Tb2 O13 68.06(19) . 2_755 ?
O13 Tb2 O14 103.33(16) . . ?
O13 Tb2 O14 81.37(16) 2_755 . ?
O13 Tb2 O15 123.32(16) 2_755 . ?
O13 Tb2 O15 73.34(16) . . ?
O12 Tb2 O4 74.6(2) . . ?
O12 Tb2 O5 91.7(2) . 1_444 ?
O12 Tb2 O9 86.2(2) . 2_644 ?
O12 Tb2 O13 74.63(18) . 2_755 ?
O12 Tb2 O13 86.41(19) . . ?
O12 Tb2 O14 148.52(19) . . ?
O12 Tb2 O15 142.06(19) . . ?
O14 Tb2 O4 136.85(18) . . ?
O14 Tb2 O9 68.15(17) . 2_644 ?
O14 Tb2 O15 68.89(16) . . ?
O15 Tb2 O4 68.08(17) . . ?
O15 Tb2 O9 128.52(17) . 2_644 ?
N4 S2 N3 100.9(4) . . ?
C11 N2 S1 107.2(6) . . ?
C1 O2 Tb3 161.7(6) . 2_754 ?
C3 C2 C1 122.1(8) . . ?
C3 C2 C4 118.2(8) . . ?
C4 C2 C1 119.7(7) . . ?
O2 Tb3 O3 91.5(2) 2_754 . ?
O2 Tb3 O4 75.1(2) 2_754 . ?
O2 Tb3 O8 141.0(2) 2_754 . ?
O2 Tb3 O10 78.6(2) 2_754 1_666 ?
O2 Tb3 O13 79.8(2) 2_754 . ?
O2 Tb3 O15 139.6(2) 2_754 . ?
O2 Tb3 O1W 71.7(3) 2_754 . ?
O3 Tb3 O4 52.36(19) . . ?
O8 Tb3 O3 93.5(2) . . ?
O8 Tb3 O4 135.5(2) . . ?
O8 Tb3 O10 85.6(2) . 1_666 ?
O8 Tb3 O13 130.4(2) . . ?
O8 Tb3 O15 78.7(2) . . ?
O8 Tb3 O1W 71.6(2) . . ?
O10 Tb3 O3 162.5(2) 1_666 . ?
O10 Tb3 O4 135.86(18) 1_666 . ?
O10 Tb3 O13 75.72(18) 1_666 . ?
O10 Tb3 O15 120.80(18) 1_666 . ?
O10 Tb3 O1W 84.9(2) 1_666 . ?
O13 Tb3 O3 116.96(19) . . ?
O13 Tb3 O4 65.20(17) . . ?
O13 Tb3 O15 72.78(17) . . ?
O13 Tb3 O1W 148.2(2) . . ?
O15 Tb3 O3 75.9(2) . . ?
O15 Tb3 O4 66.77(17) . . ?
O15 Tb3 O1W 139.0(2) . . ?
O1W Tb3 O3 78.3(3) . . ?
O1W Tb3 O4 118.5(2) . . ?
N6 S3 N5 101.8(4) . . ?
C31 N3 S2 106.7(6) . . ?
C20 O3 Tb3 96.9(5) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C6 121.8(8) . . ?
C6 C3 H3 119.1 . . ?
C29 N4 S2 106.2(6) . . ?
Tb2 O4 Tb3 92.10(17) . . ?
C20 O4 Tb2 134.9(5) . . ?
C20 O4 Tb3 90.5(5) . . ?
C2 C4 H4 120.4 . . ?
C2 C4 C5 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C49 N5 S3 106.6(6) . . ?
C21 O5 Tb2 130.2(6) . 1_666 ?
C4 C5 H5 118.7 . . ?
C7 C5 C4 122.5(9) . . ?
C7 C5 H5 118.7 . . ?
C52 N6 S3 105.6(6) . . ?
C21 O6 Tb1 140.6(5) . 2_766 ?
C3 C6 H6 119.0 . . ?
C7 C6 C3 122.0(9) . . ?
C7 C6 H6 119.0 . . ?
C40 O7 Tb1 129.8(6) . . ?
C5 C7 C8 120.1(8) . . ?
C6 C7 C5 115.9(8) . . ?
C6 C7 C8 124.0(8) . . ?
C40 O8 Tb3 149.7(6) . . ?
C9 C8 C7 123.2(8) . . ?
C9 C8 C10 113.1(7) . . ?
C10 C8 C7 123.7(8) . . ?
Tb1 O9 Tb2 102.18(19) 1_544 2_644 ?
C54 O9 Tb1 135.2(5) . 1_544 ?
C54 O9 Tb2 121.6(5) . 2_644 ?
C8 C9 H9 117.8 . . ?
C8 C9 C12 124.4(9) . . ?
C12 C9 H9 117.8 . . ?
N1 C10 C8 124.8(8) . . ?
N1 C10 C11 113.1(7) . . ?
C11 C10 C8 122.1(8) . . ?
C54 O10 Tb3 143.4(5) . 1_444 ?
N2 C11 C10 112.5(8) . . ?
N2 C11 C13 125.7(8) . . ?
C13 C11 C10 121.8(7) . . ?
C11 C13 C14 124.3(7) . . ?
C12 C13 C11 113.8(8) . . ?
C12 C13 C14 121.9(8) . . ?
Tb2 O13 Tb2 111.94(19) . 2_755 ?
Tb2 O13 Tb3 101.90(18) . . ?
Tb2 O13 Tb3 142.9(2) 2_755 . ?
C9 C12 H12 117.6 . . ?
C13 C12 C9 124.9(9) . . ?
C13 C12 H12 117.6 . . ?
C41 O12 Tb2 148.3(5) . . ?
C15 C14 C13 123.6(8) . . ?
C16 C14 C13 120.0(8) . . ?
C16 C14 C15 116.4(8) . . ?
Tb1 O14 Tb1 112.59(18) . 2_655 ?
Tb2 O14 Tb1 111.84(19) . . ?
Tb2 O14 Tb1 112.28(19) . 2_655 ?
C14 C15 H15 119.2 . . ?
C18 C15 C14 121.6(9) . . ?
C18 C15 H15 119.2 . . ?
Tb1 O15 Tb2 110.9(2) . . ?
Tb1 O15 Tb3 127.5(2) . . ?
Tb3 O15 Tb2 99.49(17) . . ?
C14 C16 H16 118.7 . . ?
C17 C16 C14 122.5(9) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C19 120.1(9) . . ?
C19 C17 H17 120.0 . . ?
C15 C18 H18 119.8 . . ?
C15 C18 C19 120.5(9) . . ?
C19 C18 H18 119.8 . . ?
C17 C19 C20 119.9(8) . . ?
C18 C19 C17 119.0(8) . . ?
C18 C19 C20 121.1(8) . . ?
O3 C20 O4 119.6(7) . . ?
O3 C20 C19 121.0(7) . . ?
O4 C20 C19 119.3(8) . . ?
Tb3 O1W H1WA 127.7 . . ?
Tb3 O1W H1WB 127.8 . . ?
H1WA O1W H1WB 104.5 . . ?
O5 C21 C22 116.0(7) . . ?
O6 C21 O5 125.7(8) . . ?
O6 C21 C22 118.3(7) . . ?
C23 C25 H25 119.7 . . ?
C23 C25 C27 120.7(8) . . ?
C27 C25 H25 119.7 . . ?
C22 C24 H24 119.9 . . ?
C22 C24 C26 120.1(8) . . ?
C26 C24 H24 119.9 . . ?
C25 C23 H23 119.6 . . ?
C22 C23 C25 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C22 C21 121.0(7) . . ?
C24 C22 C23 118.8(7) . . ?
C23 C22 C21 120.0(7) . . ?
C29 C28 C27 124.9(8) . . ?
C30 C28 C27 119.8(8) . . ?
C30 C28 C29 115.2(7) . . ?
C25 C27 C28 122.0(7) . . ?
C26 C27 C25 117.7(8) . . ?
C26 C27 C28 119.9(7) . . ?
C24 C26 H26 119.3 . . ?
C27 C26 C24 121.5(8) . . ?
C27 C26 H26 119.3 . . ?
N4 C29 C28 125.9(8) . . ?
N4 C29 C31 113.2(8) . . ?
C31 C29 C28 120.8(8) . . ?
C28 C30 H30 118.6 . . ?
C28 C30 C32 122.9(8) . . ?
C32 C30 H30 118.6 . . ?
N3 C31 C29 113.0(8) . . ?
N3 C31 C33 125.2(7) . . ?
C33 C31 C29 121.8(8) . . ?
C30 C32 H32 117.8 . . ?
C33 C32 C30 124.5(9) . . ?
C33 C32 H32 117.8 . . ?
C31 C33 C34 123.6(7) . . ?
C32 C33 C31 114.8(8) . . ?
C32 C33 C34 121.5(8) . . ?
C35 C34 C33 122.9(8) . . ?
C35 C34 C36 118.1(8) . . ?
C36 C34 C33 118.9(8) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C37 120.3(8) . . ?
C37 C35 H35 119.9 . . ?
C34 C36 H36 119.5 . . ?
C38 C36 C34 120.9(8) . . ?
C38 C36 H36 119.5 . . ?
C35 C37 H37 119.2 . . ?
C35 C37 C39 121.5(8) . . ?
C39 C37 H37 119.2 . . ?
C36 C38 H38 119.2 . . ?
C39 C38 C36 121.6(8) . . ?
C39 C38 H38 119.2 . . ?
C37 C39 C40 120.6(8) . . ?
C38 C39 C37 117.3(8) . . ?
C38 C39 C40 121.9(8) . . ?
O7 C40 O8 123.5(8) . . ?
O7 C40 C39 120.3(10) . . ?
O8 C40 C39 116.2(8) . . ?
O12 C41 C42 114.8(7) . . ?
O11 C41 O12 125.6(7) . . ?
O11 C41 C42 119.6(7) . . ?
C43 C42 C41 119.6(7) . . ?
C43 C42 C44 120.6(7) . . ?
C44 C42 C41 119.8(7) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C46 120.0(7) . . ?
C46 C43 H43 120.0 . . ?
C42 C44 H44 119.9 . . ?
C45 C44 C42 120.1(7) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C47 119.8(7) . . ?
C47 C45 H45 120.1 . . ?
C43 C46 H46 119.3 . . ?
C47 C46 C43 121.4(8) . . ?
C47 C46 H46 119.3 . . ?
C45 C47 C48 120.3(7) . . ?
C46 C47 C45 118.1(7) . . ?
C46 C47 C48 121.6(7) . . ?
C49 C48 C47 120.6(8) . . ?
C50 C48 C47 123.7(8) . . ?
C50 C48 C49 115.6(8) . . ?
N5 C49 C48 126.0(8) . . ?
N5 C49 C52 113.4(8) . . ?
C52 C49 C48 120.4(8) . . ?
C48 C50 H50 118.5 . . ?
C48 C50 C51 123.0(9) . . ?
C51 C50 H50 118.5 . . ?
C50 C51 H51 118.2 . . ?
C53 C51 C50 123.6(8) . . ?
C53 C51 H51 118.2 . . ?
N6 C52 C49 112.5(8) . . ?
N6 C52 C53 124.8(8) . . ?
C53 C52 C49 122.6(8) . . ?
C51 C53 C52 114.7(7) . . ?
C51 C53 C60 122.6(8) . . ?
C52 C53 C60 122.7(8) . . ?
O9 C54 C55 119.7(7) . . ?
O10 C54 O9 123.0(7) . . ?
O10 C54 C55 116.9(7) . . ?
C56 C55 C54 122.9(7) . . ?
C56 C55 C57 120.0(7) . . ?
C57 C55 C54 117.1(7) . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C59 120.2(7) . . ?
C59 C56 H56 119.9 . . ?
C55 C57 H57 120.3 . . ?
C58 C57 C55 119.4(8) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C60 121.5(8) . . ?
C60 C58 H58 119.2 . . ?
C56 C59 H59 119.6 . . ?
C60 C59 C56 120.7(8) . . ?
C60 C59 H59 119.6 . . ?
C58 C60 C53 120.1(8) . . ?
C59 C60 C53 121.8(7) . . ?
C59 C60 C58 118.1(7) . . ?
C41 O11 Tb1 152.0(6) . 2_755 ?
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 O1 2.363(6) 2_654 ?
Tb1 Tb2 3.9453(5) 2_655 ?
Tb1 O6 2.410(6) 2_766 ?
Tb1 O7 2.397(6) . ?
Tb1 O9 2.515(6) 1_566 ?
Tb1 O14 2.375(5) . ?
Tb1 O14 2.413(5) 2_655 ?
Tb1 O15 2.369(5) . ?
Tb1 O11 2.343(6) 2_755 ?
S1 N1 1.608(8) . ?
S1 N2 1.604(8) . ?
N1 C10 1.339(11) . ?
O1 C1 1.242(9) . ?
C1 O2 1.252(9) . ?
C1 C2 1.509(10) . ?
Tb2 O4 2.472(5) . ?
Tb2 O5 2.305(6) 1_444 ?
Tb2 O9 2.555(5) 2_644 ?
Tb2 O13 2.313(5) . ?
Tb2 O13 2.333(5) 2_755 ?
Tb2 O12 2.260(5) . ?
Tb2 O14 2.337(5) . ?
Tb2 O15 2.370(5) . ?
S2 N3 1.611(8) . ?
S2 N4 1.609(8) . ?
N2 C11 1.336(11) . ?
O2 Tb3 2.291(6) 2_754 ?
C2 C3 1.352(12) . ?
C2 C4 1.378(12) . ?
Tb3 O3 2.421(6) . ?
Tb3 O4 2.551(6) . ?
Tb3 O8 2.300(6) . ?
Tb3 O10 2.318(5) 1_666 ?
Tb3 O13 2.345(5) . ?
Tb3 O15 2.369(5) . ?
Tb3 O1W 2.408(7) . ?
S3 N5 1.600(8) . ?
S3 N6 1.597(8) . ?
N3 C31 1.340(11) . ?
O3 C20 1.266(10) . ?
C3 H3 0.9300 . ?
C3 C6 1.373(12) . ?
N4 C29 1.349(11) . ?
O4 C20 1.275(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(12) . ?
N5 C49 1.339(11) . ?
O5 C21 1.261(10) . ?
C5 H5 0.9300 . ?
C5 C7 1.382(12) . ?
N6 C52 1.375(11) . ?
O6 C21 1.245(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(12) . ?
O7 C40 1.245(11) . ?
C7 C8 1.487(11) . ?
O8 C40 1.289(12) . ?
C8 C9 1.365(12) . ?
C8 C10 1.448(11) . ?
O9 C54 1.266(9) . ?
C9 H9 0.9300 . ?
C9 C12 1.403(12) . ?
C10 C11 1.435(11) . ?
O10 C54 1.250(9) . ?
C11 C13 1.423(12) . ?
C13 C12 1.365(12) . ?
C13 C14 1.482(11) . ?
C12 H12 0.9300 . ?
O12 C41 1.252(9) . ?
C14 C15 1.403(12) . ?
C14 C16 1.389(13) . ?
C15 H15 0.9300 . ?
C15 C18 1.381(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(12) . ?
C17 H17 0.9300 . ?
C17 C19 1.386(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(12) . ?
C19 C20 1.480(11) . ?
O1W H1WA 0.9566 . ?
O1W H1WB 0.9561 . ?
C21 C22 1.527(10) . ?
C25 H25 0.9300 . ?
C25 C23 1.390(11) . ?
C25 C27 1.390(12) . ?
C24 H24 0.9300 . ?
C24 C22 1.381(11) . ?
C24 C26 1.391(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.389(11) . ?
C28 C27 1.489(11) . ?
C28 C29 1.431(12) . ?
C28 C30 1.365(12) . ?
C27 C26 1.389(11) . ?
C26 H26 0.9300 . ?
C29 C31 1.429(11) . ?
C30 H30 0.9300 . ?
C30 C32 1.413(12) . ?
C31 C33 1.428(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.344(12) . ?
C33 C34 1.501(11) . ?
C34 C35 1.382(12) . ?
C34 C36 1.393(12) . ?
C35 H35 0.9300 . ?
C35 C37 1.385(11) . ?
C36 H36 0.9300 . ?
C36 C38 1.379(12) . ?
C37 H37 0.9300 . ?
C37 C39 1.399(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(12) . ?
C39 C40 1.494(12) . ?
C41 C42 1.519(10) . ?
C41 O11 1.220(9) . ?
C42 C43 1.353(11) . ?
C42 C44 1.391(11) . ?
C43 H43 0.9300 . ?
C43 C46 1.391(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(11) . ?
C45 H45 0.9300 . ?
C45 C47 1.422(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(11) . ?
C47 C48 1.458(11) . ?
C48 C49 1.440(12) . ?
C48 C50 1.359(12) . ?
C49 C52 1.423(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.417(11) . ?
C51 H51 0.9300 . ?
C51 C53 1.369(12) . ?
C52 C53 1.417(11) . ?
C53 C60 1.473(10) . ?
C54 C55 1.477(10) . ?
C55 C56 1.364(11) . ?
C55 C57 1.393(11) . ?
C56 H56 0.9300 . ?
C56 C59 1.389(11) . ?
C57 H57 0.9300 . ?
C57 C58 1.370(11) . ?
C58 H58 0.9300 . ?
C58 C60 1.390(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.383(11) . ?
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
Tb1 O1 C1 O2 -4.6(16) 2_654 . . . ?
Tb1 O1 C1 C2 174.6(7) 2_654 . . . ?
Tb1 O6 C21 O5 -40.1(14) 2_766 . . . ?
Tb1 O6 C21 C22 137.0(7) 2_766 . . . ?
Tb1 O7 C40 O8 31.4(13) . . . . ?
Tb1 O7 C40 C39 -145.1(6) . . . . ?
Tb1 O9 C54 O10 112.2(8) 1_544 . . . ?
Tb1 O9 C54 C55 -74.8(9) 1_544 . . . ?
S1 N1 C10 C8 177.7(7) . . . . ?
S1 N1 C10 C11 -2.5(10) . . . . ?
S1 N2 C11 C10 -0.6(10) . . . . ?
S1 N2 C11 C13 -178.8(8) . . . . ?
N1 S1 N2 C11 -0.8(8) . . . . ?
N1 C10 C11 N2 2.2(11) . . . . ?
N1 C10 C11 C13 -179.5(8) . . . . ?
O1 C1 O2 Tb3 105.0(17) . . . 2_754 ?
O1 C1 C2 C3 163.6(9) . . . . ?
O1 C1 C2 C4 -16.9(13) . . . . ?
C1 C2 C3 C6 174.1(9) . . . . ?
C1 C2 C4 C5 -173.2(10) . . . . ?
Tb2 O4 C20 O3 85.9(10) . . . . ?
Tb2 O4 C20 C19 -96.2(9) . . . . ?
Tb2 O5 C21 O6 17.0(13) 1_666 . . . ?
Tb2 O5 C21 C22 -160.1(5) 1_666 . . . ?
Tb2 O9 C54 O10 -53.5(9) 2_644 . . . ?
Tb2 O9 C54 C55 119.4(6) 2_644 . . . ?
Tb2 O12 C41 C42 109.4(9) . . . . ?
Tb2 O12 C41 O11 -72.3(13) . . . . ?
S2 N3 C31 C29 -1.0(9) . . . . ?
S2 N3 C31 C33 176.2(7) . . . . ?
S2 N4 C29 C28 -177.3(7) . . . . ?
S2 N4 C29 C31 -0.3(9) . . . . ?
N2 S1 N1 C10 2.0(8) . . . . ?
N2 C11 C13 C12 177.5(9) . . . . ?
N2 C11 C13 C14 -0.5(15) . . . . ?
O2 C1 C2 C3 -17.1(13) . . . . ?
O2 C1 C2 C4 162.4(9) . . . . ?
C2 C1 O2 Tb3 -74(2) . . . 2_754 ?
C2 C3 C6 C7 0.0(18) . . . . ?
C2 C4 C5 C7 -2.2(18) . . . . ?
Tb3 O3 C20 O4 8.1(8) . . . . ?
Tb3 O3 C20 C19 -169.8(7) . . . . ?
Tb3 O4 C20 O3 -7.6(8) . . . . ?
Tb3 O4 C20 C19 170.3(7) . . . . ?
Tb3 O8 C40 O7 -48.2(17) . . . . ?
Tb3 O8 C40 C39 128.4(10) . . . . ?
Tb3 O10 C54 O9 -22.6(13) 1_444 . . . ?
Tb3 O10 C54 C55 164.3(6) 1_444 . . . ?
S3 N5 C49 C48 176.1(8) . . . . ?
S3 N5 C49 C52 1.5(10) . . . . ?
S3 N6 C52 C49 1.1(9) . . . . ?
S3 N6 C52 C53 -177.7(7) . . . . ?
N3 S2 N4 C29 -0.3(7) . . . . ?
N3 C31 C33 C32 -177.0(8) . . . . ?
N3 C31 C33 C34 6.5(13) . . . . ?
C3 C2 C4 C5 6.3(16) . . . . ?
C3 C6 C7 C5 4.1(16) . . . . ?
C3 C6 C7 C8 -174.0(10) . . . . ?
N4 S2 N3 C31 0.8(7) . . . . ?
N4 C29 C31 N3 0.9(10) . . . . ?
N4 C29 C31 C33 -176.4(7) . . . . ?
C4 C2 C3 C6 -5.4(16) . . . . ?
C4 C5 C7 C6 -3.0(17) . . . . ?
C4 C5 C7 C8 175.1(10) . . . . ?
N5 S3 N6 C52 -0.2(7) . . . . ?
N5 C49 C52 N6 -1.7(11) . . . . ?
N5 C49 C52 C53 177.1(8) . . . . ?
O5 C21 C22 C24 -171.3(8) . . . . ?
O5 C21 C22 C23 14.7(12) . . . . ?
C5 C7 C8 C9 -4.7(14) . . . . ?
C5 C7 C8 C10 176.5(9) . . . . ?
N6 S3 N5 C49 -0.7(8) . . . . ?
N6 C52 C53 C51 177.5(8) . . . . ?
N6 C52 C53 C60 -1.6(14) . . . . ?
O6 C21 C22 C24 11.3(12) . . . . ?
O6 C21 C22 C23 -162.6(8) . . . . ?
C6 C7 C8 C9 173.3(10) . . . . ?
C6 C7 C8 C10 -5.5(14) . . . . ?
C7 C8 C9 C12 -179.1(9) . . . . ?
C7 C8 C10 N1 -1.2(14) . . . . ?
C7 C8 C10 C11 179.1(8) . . . . ?
C8 C9 C12 C13 -0.1(17) . . . . ?
C8 C10 C11 N2 -178.1(8) . . . . ?
C8 C10 C11 C13 0.2(13) . . . . ?
O9 C54 C55 C56 0.2(11) . . . . ?
O9 C54 C55 C57 -178.6(7) . . . . ?
C9 C8 C10 N1 179.9(9) . . . . ?
C9 C8 C10 C11 0.2(12) . . . . ?
C10 C8 C9 C12 -0.2(14) . . . . ?
C10 C11 C13 C12 -0.5(13) . . . . ?
C10 C11 C13 C14 -178.5(8) . . . . ?
O10 C54 C55 C56 173.6(7) . . . . ?
O10 C54 C55 C57 -5.3(11) . . . . ?
C11 C13 C12 C9 0.5(14) . . . . ?
C11 C13 C14 C15 -12.3(14) . . . . ?
C11 C13 C14 C16 167.9(9) . . . . ?
C13 C14 C15 C18 179.3(9) . . . . ?
C13 C14 C16 C17 179.7(10) . . . . ?
C12 C13 C14 C15 169.8(9) . . . . ?
C12 C13 C14 C16 -9.9(14) . . . . ?
O12 C41 C42 C43 -4.9(11) . . . . ?
O12 C41 C42 C44 175.7(7) . . . . ?
O12 C41 O11 Tb1 -63.9(15) . . . 2_755 ?
C14 C13 C12 C9 178.6(9) . . . . ?
C14 C15 C18 C19 1.5(15) . . . . ?
C14 C16 C17 C19 0.7(17) . . . . ?
C15 C14 C16 C17 -0.1(16) . . . . ?
C15 C18 C19 C17 -0.9(15) . . . . ?
C15 C18 C19 C20 -178.0(9) . . . . ?
C16 C14 C15 C18 -0.9(14) . . . . ?
C16 C17 C19 C18 -0.1(16) . . . . ?
C16 C17 C19 C20 177.0(9) . . . . ?
C17 C19 C20 O3 -12.4(14) . . . . ?
C17 C19 C20 O4 169.7(9) . . . . ?
C18 C19 C20 O3 164.7(9) . . . . ?
C18 C19 C20 O4 -13.1(13) . . . . ?
C25 C23 C22 C21 169.2(8) . . . . ?
C25 C23 C22 C24 -4.9(13) . . . . ?
C25 C27 C26 C24 -6.4(13) . . . . ?
C23 C25 C27 C28 -167.8(8) . . . . ?
C23 C25 C27 C26 5.9(13) . . . . ?
C22 C24 C26 C27 1.2(14) . . . . ?
C28 C27 C26 C24 167.4(8) . . . . ?
C28 C29 C31 N3 178.1(7) . . . . ?
C28 C29 C31 C33 0.7(12) . . . . ?
C28 C30 C32 C33 0.3(15) . . . . ?
C27 C25 C23 C22 -0.4(14) . . . . ?
C27 C28 C29 N4 -8.1(13) . . . . ?
C27 C28 C29 C31 175.1(7) . . . . ?
C27 C28 C30 C32 -175.8(8) . . . . ?
C26 C24 C22 C21 -169.6(8) . . . . ?
C26 C24 C22 C23 4.5(13) . . . . ?
C29 C28 C27 C25 -40.5(12) . . . . ?
C29 C28 C27 C26 146.0(9) . . . . ?
C29 C28 C30 C32 0.4(13) . . . . ?
C29 C31 C33 C32 0.0(12) . . . . ?
C29 C31 C33 C34 -176.5(8) . . . . ?
C30 C28 C27 C25 135.4(9) . . . . ?
C30 C28 C27 C26 -38.2(12) . . . . ?
C30 C28 C29 N4 175.9(8) . . . . ?
C30 C28 C29 C31 -0.9(12) . . . . ?
C30 C32 C33 C31 -0.6(14) . . . . ?
C30 C32 C33 C34 176.1(9) . . . . ?
C31 C33 C34 C35 37.7(13) . . . . ?
C31 C33 C34 C36 -147.2(9) . . . . ?
C32 C33 C34 C35 -138.6(10) . . . . ?
C32 C33 C34 C36 36.5(13) . . . . ?
C33 C34 C35 C37 171.2(8) . . . . ?
C33 C34 C36 C38 -171.9(9) . . . . ?
C34 C35 C37 C39 0.5(14) . . . . ?
C34 C36 C38 C39 0.5(15) . . . . ?
C35 C34 C36 C38 3.4(14) . . . . ?
C35 C37 C39 C38 3.4(13) . . . . ?
C35 C37 C39 C40 -173.3(8) . . . . ?
C36 C34 C35 C37 -3.9(13) . . . . ?
C36 C38 C39 C37 -3.9(14) . . . . ?
C36 C38 C39 C40 172.7(9) . . . . ?
C37 C39 C40 O7 166.4(8) . . . . ?
C37 C39 C40 O8 -10.3(12) . . . . ?
C38 C39 C40 O7 -10.1(13) . . . . ?
C38 C39 C40 O8 173.2(8) . . . . ?
C41 C42 C43 C46 -179.2(8) . . . . ?
C41 C42 C44 C45 178.3(8) . . . . ?
C42 C41 O11 Tb1 114.3(11) . . . 2_755 ?
C42 C43 C46 C47 1.2(13) . . . . ?
C42 C44 C45 C47 0.7(13) . . . . ?
C43 C42 C44 C45 -1.1(13) . . . . ?
C43 C46 C47 C45 -1.7(13) . . . . ?
C43 C46 C47 C48 178.7(8) . . . . ?
C44 C42 C43 C46 0.2(13) . . . . ?
C44 C45 C47 C46 0.7(13) . . . . ?
C44 C45 C47 C48 -179.7(8) . . . . ?
C45 C47 C48 C49 -147.1(8) . . . . ?
C45 C47 C48 C50 35.4(13) . . . . ?
C46 C47 C48 C49 32.5(13) . . . . ?
C46 C47 C48 C50 -145.0(9) . . . . ?
C47 C48 C49 N5 6.4(14) . . . . ?
C47 C48 C49 C52 -179.3(8) . . . . ?
C47 C48 C50 C51 178.1(9) . . . . ?
C48 C49 C52 N6 -176.7(8) . . . . ?
C48 C49 C52 C53 2.1(13) . . . . ?
C48 C50 C51 C53 0.4(15) . . . . ?
C49 C48 C50 C51 0.5(14) . . . . ?
C49 C52 C53 C51 -1.1(13) . . . . ?
C49 C52 C53 C60 179.7(8) . . . . ?
C50 C48 C49 N5 -176.0(9) . . . . ?
C50 C48 C49 C52 -1.7(13) . . . . ?
C50 C51 C53 C52 -0.1(13) . . . . ?
C50 C51 C53 C60 179.1(8) . . . . ?
C51 C53 C60 C58 147.5(9) . . . . ?
C51 C53 C60 C59 -34.0(13) . . . . ?
C52 C53 C60 C58 -33.4(13) . . . . ?
C52 C53 C60 C59 145.1(9) . . . . ?
C54 C55 C56 C59 -177.6(7) . . . . ?
C54 C55 C57 C58 176.7(8) . . . . ?
C55 C56 C59 C60 0.8(13) . . . . ?
C55 C57 C58 C60 1.1(14) . . . . ?
C56 C55 C57 C58 -2.2(13) . . . . ?
C56 C59 C60 C53 179.6(8) . . . . ?
C56 C59 C60 C58 -1.9(13) . . . . ?
C57 C55 C56 C59 1.2(12) . . . . ?
C57 C58 C60 C53 179.5(9) . . . . ?
C57 C58 C60 C59 0.9(14) . . . . ?
O11 C41 C42 C43 176.7(8) . . . . ?
O11 C41 C42 C44 -2.8(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.277 0.500 1.000 567.0 102.8 ?
