#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:00:42 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716654.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_7716654
loop_
_publ_author_name
'da Silveira, Cleverton O. C.'
'Oliveira, Willian X. C.'
'da Silva Júnior, Eufrânio N'
'Alvarenga, Meiry E.'
'Martins, Felipe T.'
'Gatto, Claudia C.'
'Pinheiro, Carlos B.'
'Pedroso, Emerson F.'
'Silva, Júlia P O'
'Marques, Lippy F.'
'Santos, Moliria V.'
'Torres, Francisco R.'
'Euclides, Rividy'
'Freire, Ricardo O.'
'Nunes, Wallace C.'
'de Almeida, Adriele A.'
'Knobel, Marcelo'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Photoluminescence and magnetic properties of isostructural europium(III),
 gadolinium(III) and terbium(III) oxamate-based coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14995
_journal_page_last               15009
_journal_paper_doi               10.1039/d4dt01290a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H30 N3 O11 S2 Tb, H2 O'
_chemical_formula_sum            'C28 H32 N3 O12 S2 Tb'
_chemical_formula_weight         825.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6620(9)
_cell_length_b                   9.4363(5)
_cell_length_c                   21.8972(13)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.55
_cell_volume                     3292.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.8275.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+1.1074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4127
_reflns_number_total             5814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01290a2.cif
_cod_data_source_block           mo_cintiatbanisidina_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716652--7716654.cif.'
_cod_database_code               7716654
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C24(H24), C8(H8), C7(H7), C4(H4), C20(H20), C6(H6), C23(H23),
 C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5), C21(H21), C22(H22)
2.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Tb01 Tb 0.39688(2) 0.22051(3) 0.26001(2) 0.02074(10) Uani 1 1 d . . . . .
S2 S 0.41483(10) -0.15672(16) 0.28867(8) 0.0416(4) Uani 1 1 d . . . . .
S1 S 0.29958(12) 0.02235(17) 0.11666(8) 0.0501(5) Uani 1 1 d . . . . .
O9 O 0.1720(2) -0.0532(3) 0.22401(16) 0.0248(9) Uani 1 1 d . . . . .
O1 O 0.3993(2) 0.2406(3) 0.37208(16) 0.0218(9) Uani 1 1 d . . . . .
O2 O 0.5093(2) 0.3752(4) 0.32782(17) 0.0278(9) Uani 1 1 d . . . . .
O8 O 0.2055(2) -0.1759(3) 0.33713(16) 0.0212(9) Uani 1 1 d . . . . .
O7 O 0.2620(2) 0.1222(3) 0.26370(16) 0.0238(9) Uani 1 1 d . . . . .
O4 O 0.5350(2) 0.1462(4) 0.25850(18) 0.0324(10) Uani 1 1 d . . . . .
N3 N 0.2864(3) 0.0105(4) 0.38389(19) 0.0197(10) Uani 1 1 d . . . . .
H3 H 0.307405 0.089468 0.376343 0.024 Uiso 1 1 calc R U . . .
O10 O 0.3713(2) 0.0507(4) 0.17610(17) 0.0338(10) Uani 1 1 d . . . . .
O11 O 0.4283(2) -0.0082(3) 0.31326(17) 0.0288(9) Uani 1 1 d . . . . .
O5 O 0.4627(2) 0.3707(4) 0.19167(17) 0.0307(10) Uani 1 1 d . . . . .
N1 N 0.5689(3) 0.4773(5) 0.4236(3) 0.0251(12) Uani 1 1 d . . . . .
O3 O 0.4413(3) 0.3651(4) 0.4628(2) 0.0488(12) Uani 1 1 d . . . . .
O6 O 0.6591(3) 0.2154(4) 0.2489(2) 0.0519(13) Uani 1 1 d . . . . .
N2 N 0.5872(3) 0.4427(5) 0.1808(2) 0.0366(13) Uani 1 1 d . . . . .
H2 H 0.640325 0.427348 0.194214 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2392(3) -0.0593(5) 0.3342(2) 0.0156(12) Uani 1 1 d . . . . .
C17 C 0.2240(3) 0.0113(5) 0.2676(2) 0.0174(12) Uani 1 1 d . . . . .
C3 C 0.6369(3) 0.5473(5) 0.4104(2) 0.0224(13) Uani 1 1 d . . . . .
C19 C 0.3058(4) -0.0326(5) 0.4492(3) 0.0227(13) Uani 1 1 d . . . . .
C1 C 0.4443(3) 0.3291(6) 0.4096(3) 0.0240(13) Uani 1 1 d . . . . .
C2 C 0.5114(3) 0.3976(5) 0.3837(3) 0.0210(13) Uani 1 1 d . . . . .
O12 O 0.7300(4) -0.0420(6) 0.2913(3) 0.0791(17) Uani 1 1 d G . . . .
H12A H 0.703783 0.031809 0.273945 0.119 Uiso 1 1 d G U . . .
H12B H 0.730431 -0.036597 0.330123 0.119 Uiso 1 1 d G U . . .
C24 C 0.3840(4) -0.0063(6) 0.4897(3) 0.0318(14) Uani 1 1 d . . . . .
H24 H 0.424070 0.037830 0.474224 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6654(4) 0.6741(5) 0.4415(3) 0.0295(14) Uani 1 1 d . . . . .
H8 H 0.638812 0.712263 0.469648 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5837(4) 0.2270(6) 0.2406(3) 0.0313(15) Uani 1 1 d . . . . .
C7 C 0.7327(4) 0.7435(6) 0.4308(3) 0.0386(17) Uani 1 1 d . . . . .
H7 H 0.752254 0.827202 0.452512 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6773(4) 0.4915(6) 0.3683(3) 0.0374(16) Uani 1 1 d . . . . .
H4 H 0.660309 0.405484 0.347890 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5383(4) 0.3559(6) 0.2018(3) 0.0256(13) Uani 1 1 d . . . . .
C20 C 0.2453(4) -0.0982(6) 0.4717(3) 0.0396(16) Uani 1 1 d . . . . .
H20 H 0.191837 -0.116858 0.444772 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7712(4) 0.6903(6) 0.3883(3) 0.0415(17) Uani 1 1 d . . . . .
H6 H 0.816122 0.737845 0.380567 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4041(4) -0.0442(6) 0.5529(3) 0.0439(18) Uani 1 1 d . . . . .
H23 H 0.457410 -0.025053 0.580005 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5600(3) 0.5577(4) 0.1387(2) 0.0413(17) Uani 1 1 d G . . . .
C16 C 0.4884(3) 0.5454(5) 0.0869(3) 0.076(3) Uani 1 1 d G . . . .
H16 H 0.455876 0.463643 0.081706 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4652(3) 0.6553(7) 0.0430(2) 0.100(3) Uani 1 1 d G . . . .
H15 H 0.417242 0.647040 0.008383 0.120 Uiso 1 1 calc R U . . .
C14 C 0.5138(5) 0.7775(6) 0.0508(3) 0.109(4) Uani 1 1 d G . . . .
H14 H 0.498263 0.850993 0.021422 0.131 Uiso 1 1 calc R U . . .
C13 C 0.5854(4) 0.7898(4) 0.1026(4) 0.114(4) Uani 1 1 d G . . . .
H13 H 0.617921 0.871551 0.107784 0.137 Uiso 1 1 calc R U . . .
C12 C 0.6086(3) 0.6799(6) 0.1465(3) 0.074(3) Uani 1 1 d G . . . .
H12 H 0.656557 0.688154 0.181108 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7425(4) 0.5657(8) 0.3575(3) 0.0492(18) Uani 1 1 d . . . . .
H5 H 0.768110 0.530368 0.328207 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4234(4) -0.2650(6) 0.3564(3) 0.0460(18) Uani 1 1 d . . . . .
H28A H 0.477014 -0.249900 0.387183 0.069 Uiso 1 1 calc R U . . .
H28B H 0.418135 -0.362726 0.343642 0.069 Uiso 1 1 calc R U . . .
H28C H 0.379620 -0.241000 0.374922 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2676(5) -0.1346(7) 0.5356(3) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.227931 -0.177605 0.551853 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3467(5) -0.1092(6) 0.5760(3) 0.0457(19) Uani 1 1 d . . . . .
H22 H 0.360480 -0.136336 0.618668 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2912(4) -0.1661(6) 0.1151(3) 0.057(2) Uani 1 1 d . . . . .
H26A H 0.344213 -0.206929 0.115654 0.085 Uiso 1 1 calc R U . . .
H26B H 0.249077 -0.195033 0.076938 0.085 Uiso 1 1 calc R U . . .
H26C H 0.275854 -0.197880 0.151779 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3418(5) 0.0451(8) 0.0534(4) 0.082(3) Uani 1 1 d . . . . .
H25A H 0.361541 0.140721 0.053439 0.123 Uiso 1 1 calc R U . . .
H25B H 0.299367 0.026673 0.013838 0.123 Uiso 1 1 calc R U . . .
H25C H 0.387712 -0.019398 0.057987 0.123 Uiso 1 1 calc R U . . .
C27 C 0.5062(6) -0.2068(8) 0.2715(4) 0.090(3) Uani 1 1 d . . . . .
H27A H 0.514703 -0.146672 0.238565 0.135 Uiso 1 1 calc R U . . .
H27B H 0.501242 -0.303465 0.257113 0.135 Uiso 1 1 calc R U . . .
H27C H 0.553015 -0.198110 0.309200 0.135 Uiso 1 1 calc R U . . .
H1 H 0.559(3) 0.496(5) 0.454(2) 0.007(16) Uiso 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
O9 Tb01 O8 63.77(11) 2 2 ?
O9 Tb01 O5 84.29(11) 2 . ?
O1 Tb01 O9 70.55(11) . 2 ?
O1 Tb01 O2 64.47(11) . . ?
O1 Tb01 O8 128.91(11) . 2 ?
O1 Tb01 O7 75.11(11) . . ?
O1 Tb01 O5 131.74(11) . . ?
O2 Tb01 O9 73.27(11) . 2 ?
O2 Tb01 O8 118.94(11) . 2 ?
O2 Tb01 O5 69.17(12) . . ?
O8 Tb01 O5 65.46(11) 2 . ?
O7 Tb01 O9 81.70(11) . 2 ?
O7 Tb01 O2 137.50(11) . . ?
O7 Tb01 O8 76.86(11) . 2 ?
O7 Tb01 O5 142.20(11) . . ?
O4 Tb01 O9 136.82(12) . 2 ?
O4 Tb01 O1 107.44(12) . . ?
O4 Tb01 O2 67.99(12) . . ?
O4 Tb01 O8 121.14(12) . 2 ?
O4 Tb01 O7 140.90(12) . . ?
O4 Tb01 O11 71.16(12) . . ?
O4 Tb01 O5 64.86(12) . . ?
O10 Tb01 O9 134.26(12) . 2 ?
O10 Tb01 O1 140.52(12) . . ?
O10 Tb01 O2 141.94(12) . . ?
O10 Tb01 O8 71.55(11) . 2 ?
O10 Tb01 O7 79.17(12) . . ?
O10 Tb01 O4 75.54(13) . . ?
O10 Tb01 O11 74.82(12) . . ?
O10 Tb01 O5 86.07(12) . . ?
O11 Tb01 O9 137.20(11) . 2 ?
O11 Tb01 O1 69.55(11) . . ?
O11 Tb01 O2 102.40(11) . . ?
O11 Tb01 O8 138.62(11) . 2 ?
O11 Tb01 O7 73.74(11) . . ?
O11 Tb01 O5 135.17(12) . . ?
O11 S2 C28 105.8(3) . . ?
O11 S2 C27 106.5(3) . . ?
C27 S2 C28 99.4(3) . . ?
O10 S1 C26 103.4(3) . . ?
O10 S1 C25 105.2(3) . . ?
C25 S1 C26 98.9(3) . . ?
C17 O9 Tb01 123.8(3) . 2_545 ?
C1 O1 Tb01 122.6(3) . . ?
C2 O2 Tb01 119.3(3) . . ?
C18 O8 Tb01 120.4(3) . 2_545 ?
C17 O7 Tb01 144.4(3) . . ?
C9 O4 Tb01 122.2(3) . . ?
C18 N3 H3 116.9 . . ?
C18 N3 C19 126.1(4) . . ?
C19 N3 H3 116.9 . . ?
S1 O10 Tb01 134.6(2) . . ?
S2 O11 Tb01 132.0(2) . . ?
C10 O5 Tb01 115.5(3) . . ?
C3 N1 H1 118(4) . . ?
C2 N1 C3 126.8(5) . . ?
C2 N1 H1 115(4) . . ?
C10 N2 H2 116.9 . . ?
C10 N2 C11 126.1(5) . . ?
C11 N2 H2 116.9 . . ?
O8 C18 N3 124.6(4) . . ?
O8 C18 C17 118.4(4) . . ?
N3 C18 C17 117.0(4) . . ?
O9 C17 C18 113.2(4) . . ?
O7 C17 O9 128.0(5) . . ?
O7 C17 C18 118.7(5) . . ?
C8 C3 N1 118.7(5) . . ?
C8 C3 C4 119.2(5) . . ?
C4 C3 N1 122.1(5) . . ?
C24 C19 N3 119.4(5) . . ?
C24 C19 C20 120.2(5) . . ?
C20 C19 N3 120.3(5) . . ?
O1 C1 C2 113.5(5) . . ?
O3 C1 O1 128.5(5) . . ?
O3 C1 C2 117.9(5) . . ?
O2 C2 N1 123.8(5) . . ?
O2 C2 C1 118.8(5) . . ?
N1 C2 C1 117.4(5) . . ?
H12A O12 H12B 104.5 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C23 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
O4 C9 C10 113.1(5) . . ?
O6 C9 O4 129.0(6) . . ?
O6 C9 C10 117.9(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
O5 C10 N2 124.8(5) . . ?
O5 C10 C9 120.1(5) . . ?
N2 C10 C9 115.1(5) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 C19 117.5(6) . . ?
C21 C20 H20 121.2 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C16 C11 N2 120.2(4) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 N2 119.6(4) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(6) . . ?
C6 C5 H5 118.9 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
Tb01 O9 2.497(3) 2 ?
Tb01 O1 2.450(3) . ?
Tb01 O2 2.493(3) . ?
Tb01 O8 2.504(3) 2 ?
Tb01 O7 2.454(3) . ?
Tb01 O4 2.416(4) . ?
Tb01 O10 2.380(3) . ?
Tb01 O11 2.436(3) . ?
Tb01 O5 2.532(3) . ?
S2 O11 1.495(4) . ?
S2 C28 1.771(6) . ?
S2 C27 1.737(7) . ?
S1 O10 1.511(4) . ?
S1 C26 1.784(6) . ?
S1 C25 1.741(7) . ?
O9 C17 1.244(6) . ?
O1 C1 1.254(6) . ?
O2 C2 1.233(6) . ?
O8 C18 1.244(5) . ?
O7 C17 1.239(6) . ?
O4 C9 1.257(6) . ?
N3 H3 0.8600 . ?
N3 C18 1.318(6) . ?
N3 C19 1.429(6) . ?
O5 C10 1.221(6) . ?
N1 C3 1.413(7) . ?
N1 C2 1.325(7) . ?
N1 H1 0.74(4) . ?
O3 C1 1.228(6) . ?
O6 C9 1.222(7) . ?
N2 H2 0.8600 . ?
N2 C10 1.327(7) . ?
N2 C11 1.411(6) . ?
C18 C17 1.555(7) . ?
C3 C8 1.390(7) . ?
C3 C4 1.393(7) . ?
C19 C24 1.367(7) . ?
C19 C20 1.391(7) . ?
C1 C2 1.535(7) . ?
O12 H12A 0.8502 . ?
O12 H12B 0.8500 . ?
C24 H24 0.9300 . ?
C24 C23 1.374(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(8) . ?
C9 C10 1.548(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.353(8) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(9) . ?
C22 H22 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
_geom_hbond_publ_flag
N3 H3 O1 0.86 2.11 2.934(5) 159.1 . yes
N2 H2 O6 0.86 2.30 2.685(6) 107.0 . yes
N2 H2 O12 0.86 2.11 2.930(7) 159.3 2_655 yes
C8 H8 O3 0.93 2.38 3.142(7) 139.1 3_666 yes
C28 H28B O9 0.96 2.53 3.374(7) 147.3 2_545 yes
N1 H1 O3 0.74(4) 2.26(5) 2.946(7) 155(5) 3_666 yes
N1 H1 O3 0.74(4) 2.38(5) 2.728(6) 111(4) . yes
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
Tb01 O9 C17 O7 178.7(4) 2_545 . . . ?
Tb01 O9 C17 C18 -2.6(6) 2_545 . . . ?
Tb01 O1 C1 O3 167.1(5) . . . . ?
Tb01 O1 C1 C2 -13.5(6) . . . . ?
Tb01 O2 C2 N1 179.5(4) . . . . ?
Tb01 O2 C2 C1 0.0(6) . . . . ?
Tb01 O8 C18 N3 172.2(4) 2_545 . . . ?
Tb01 O8 C18 C17 -6.9(6) 2_545 . . . ?
Tb01 O7 C17 O9 -102.3(7) . . . . ?
Tb01 O7 C17 C18 79.1(7) . . . . ?
Tb01 O4 C9 O6 164.0(5) . . . . ?
Tb01 O4 C9 C10 -17.3(6) . . . . ?
Tb01 O5 C10 N2 -166.0(4) . . . . ?
Tb01 O5 C10 C9 15.1(6) . . . . ?
O1 C1 C2 O2 8.7(7) . . . . ?
O1 C1 C2 N1 -170.9(5) . . . . ?
O8 C18 C17 O9 6.3(6) . . . . ?
O8 C18 C17 O7 -174.9(4) . . . . ?
O4 C9 C10 O5 0.2(7) . . . . ?
O4 C9 C10 N2 -178.7(5) . . . . ?
N3 C18 C17 O9 -172.9(4) . . . . ?
N3 C18 C17 O7 5.9(7) . . . . ?
N3 C19 C24 C23 178.8(5) . . . . ?
N3 C19 C20 C21 -178.6(5) . . . . ?
N1 C3 C8 C7 178.6(5) . . . . ?
N1 C3 C4 C5 179.6(6) . . . . ?
O3 C1 C2 O2 -171.9(5) . . . . ?
O3 C1 C2 N1 8.6(7) . . . . ?
O6 C9 C10 O5 179.1(5) . . . . ?
O6 C9 C10 N2 0.1(8) . . . . ?
N2 C11 C16 C15 -175.4(4) . . . . ?
N2 C11 C12 C13 175.5(4) . . . . ?
C18 N3 C19 C24 143.0(5) . . . . ?
C18 N3 C19 C20 -38.3(7) . . . . ?
C3 N1 C2 O2 -1.0(9) . . . . ?
C3 N1 C2 C1 178.5(5) . . . . ?
C3 C8 C7 C6 1.5(9) . . . . ?
C3 C4 C5 C6 2.4(10) . . . . ?
C19 N3 C18 O8 -1.3(8) . . . . ?
C19 N3 C18 C17 177.8(4) . . . . ?
C19 C24 C23 C22 0.4(9) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C2 N1 C3 C8 148.8(5) . . . . ?
C2 N1 C3 C4 -32.6(8) . . . . ?
C24 C19 C20 C21 0.0(8) . . . . ?
C24 C23 C22 C21 -1.1(9) . . . . ?
C8 C3 C4 C5 -1.8(9) . . . . ?
C8 C7 C6 C5 -1.0(9) . . . . ?
C7 C6 C5 C4 -0.9(10) . . . . ?
C4 C3 C8 C7 0.0(8) . . . . ?
C10 N2 C11 C16 -40.1(7) . . . . ?
C10 N2 C11 C12 144.5(5) . . . . ?
C20 C19 C24 C23 0.2(8) . . . . ?
C20 C21 C22 C23 1.3(10) . . . . ?
C11 N2 C10 O5 -6.5(9) . . . . ?
C11 N2 C10 C9 172.3(5) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C28 S2 O11 Tb01 -162.8(3) . . . . ?
C26 S1 O10 Tb01 -138.6(3) . . . . ?
C25 S1 O10 Tb01 118.2(4) . . . . ?
C27 S2 O11 Tb01 92.1(4) . . . . ?
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 0.032 0.380 0.598 15.9 0.2 ?
2 -0.032 0.620 0.402 15.9 0.0 ?
3 0.468 0.880 0.902 15.9 0.0 ?
4 0.532 0.120 0.098 15.9 0.2 ?
