#------------------------------------------------------------------------------
#$Date: 2021-12-06 12:50:33 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565564.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_1565564
loop_
_publ_author_name
'Liu, Bin'
'Jin, Hong'
'Kuang, Ze-An'
'Chen, Xin'
'Meng, Yin-Shan'
'Lin, Shijing'
'Liu, Shan-Shan'
_publ_section_title
;
 Bifunctional sulfur-ligated erbium complex: Crystal structure, magnetic
 and luminescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119297
_journal_paper_doi               10.1016/j.ica.2019.119297
_journal_volume                  501
_journal_year                    2020
_chemical_formula_sum            'C47 H40 N3 O4 S2 Tb'
_chemical_formula_weight         933.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.864(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0674(2)
_cell_length_b                   20.5884(3)
_cell_length_c                   17.6815(3)
_cell_measurement_reflns_used    14342
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.3890
_cell_measurement_theta_min      2.5390
_cell_volume                     4204.03(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34185
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_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     516
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+1.5756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7987
_reflns_number_total             9603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Tb.cif
_cod_data_source_block           3
_cod_original_cell_volume        4204.03(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565564
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.57367(2) 0.25491(2) 0.75500(2) 0.02435(4) Uani 1 1 d . . . . .
S1 S 0.33455(5) 0.21770(3) 0.69040(4) 0.03034(13) Uani 1 1 d . . . . .
S2 S 0.40180(5) 0.35538(3) 0.71294(4) 0.03532(14) Uani 1 1 d . . . . .
O1 O 0.67019(14) 0.34217(8) 0.82722(10) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.76374(15) 0.22331(8) 0.80791(10) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.64451(14) 0.30935(7) 0.66314(9) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.58937(14) 0.18133(7) 0.66120(9) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.18318(18) 0.31539(10) 0.65437(12) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.50659(18) 0.25259(8) 0.88093(11) 0.0278(4) Uani 1 1 d . . . . .
N3 N 0.56829(16) 0.14349(8) 0.81878(11) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.2950(2) 0.29820(11) 0.68348(13) 0.0301(5) Uani 1 1 d . . . . .
C2 C 0.1478(3) 0.38392(13) 0.64571(19) 0.0563(8) Uani 1 1 d . . . . .
H2A H 0.0797 0.3885 0.6005 0.068 Uiso 1 1 calc R U . . .
H2B H 0.2093 0.4097 0.6358 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1209(3) 0.40949(17) 0.7191(2) 0.0861(12) Uani 1 1 d . . . . .
H3A H 0.1018 0.4548 0.7123 0.129 Uiso 1 1 calc R U . . .
H3B H 0.1873 0.4039 0.7642 0.129 Uiso 1 1 calc R U . . .
H3C H 0.0565 0.3860 0.7270 0.129 Uiso 1 1 calc R U . . .
C4 C 0.0899(2) 0.26757(14) 0.62823(17) 0.0452(6) Uani 1 1 d . . . . .
H4A H 0.0202 0.2845 0.6377 0.054 Uiso 1 1 calc R U . . .
H4B H 0.1114 0.2282 0.6591 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0651(3) 0.25140(15) 0.5411(2) 0.0634(9) Uani 1 1 d . . . . .
H5A H 0.0456 0.2905 0.5104 0.095 Uiso 1 1 calc R U . . .
H5B H 0.0014 0.2215 0.5258 0.095 Uiso 1 1 calc R U . . .
H5C H 0.1324 0.2321 0.5320 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4827(2) 0.30620(12) 0.91483(14) 0.0347(5) Uani 1 1 d . . . . .
H6 H 0.5022 0.3461 0.8977 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4293(2) 0.30518(13) 0.97545(15) 0.0402(6) Uani 1 1 d . . . . .
H7 H 0.4136 0.3438 0.9976 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4008(2) 0.24714(12) 1.00165(15) 0.0413(7) Uani 1 1 d . . . . .
H8 H 0.3654 0.2459 1.0419 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4249(2) 0.18920(12) 0.96783(14) 0.0346(5) Uani 1 1 d . . . . .
C10 C 0.3958(2) 0.12607(14) 0.99038(15) 0.0444(6) Uani 1 1 d . . . . .
H10 H 0.3587 0.1225 1.0295 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4209(2) 0.07197(13) 0.95623(16) 0.0433(6) Uani 1 1 d . . . . .
H11 H 0.3987 0.0318 0.9710 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4810(2) 0.07496(11) 0.89778(14) 0.0347(5) Uani 1 1 d . . . . .
C13 C 0.50928(19) 0.13640(10) 0.87278(13) 0.0277(5) Uani 1 1 d . . . . .
C14 C 0.47912(19) 0.19435(11) 0.90744(13) 0.0271(5) Uani 1 1 d . . . . .
C15 C 0.5176(2) 0.01985(11) 0.86455(15) 0.0428(6) Uani 1 1 d . . . . .
H15 H 0.4974 -0.0215 0.8770 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5829(2) 0.02750(11) 0.81407(15) 0.0419(6) Uani 1 1 d . . . . .
H16 H 0.6114 -0.0086 0.7941 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6067(2) 0.08998(11) 0.79258(14) 0.0361(6) Uani 1 1 d . . . . .
H17 H 0.6518 0.0944 0.7582 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7716(2) 0.36215(11) 0.83485(14) 0.0347(5) Uani 1 1 d . . . . .
C19 C 0.7901(2) 0.43399(12) 0.84794(16) 0.0390(6) Uani 1 1 d . . . . .
C20 C 0.6934(2) 0.47452(12) 0.82863(16) 0.0435(6) Uani 1 1 d . . . . .
H20 H 0.6199 0.4566 0.8088 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7056(3) 0.54110(13) 0.83860(18) 0.0520(7) Uani 1 1 d . . . . .
H21 H 0.6405 0.5677 0.8249 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8140(3) 0.56790(13) 0.8688(2) 0.0600(9) Uani 1 1 d . . . . .
H22 H 0.8221 0.6126 0.8760 0.072 Uiso 1 1 calc R U . . .
C23 C 0.9097(3) 0.52873(14) 0.8882(2) 0.0661(10) Uani 1 1 d . . . . .
H23 H 0.9827 0.5470 0.9088 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8991(2) 0.46204(14) 0.8776(2) 0.0569(8) Uani 1 1 d . . . . .
H24 H 0.9649 0.4360 0.8903 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8630(2) 0.32292(12) 0.82918(16) 0.0409(6) Uani 1 1 d . . . . .
H25 H 0.9337 0.3428 0.8334 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8554(2) 0.25547(11) 0.81758(15) 0.0353(6) Uani 1 1 d . . . . .
C27 C 0.9604(2) 0.21777(13) 0.81443(15) 0.0386(6) Uani 1 1 d . . . . .
C28 C 1.0717(2) 0.24377(14) 0.83530(17) 0.0480(7) Uani 1 1 d . . . . .
H28 H 1.0839 0.2863 0.8535 0.058 Uiso 1 1 calc R U . . .
C29 C 1.1638(3) 0.20696(18) 0.82912(17) 0.0573(8) Uani 1 1 d . . . . .
H29 H 1.2376 0.2251 0.8421 0.069 Uiso 1 1 calc R U . . .
C30 C 1.1477(3) 0.14369(17) 0.80390(18) 0.0612(9) Uani 1 1 d . . . . .
H30 H 1.2107 0.1190 0.8005 0.073 Uiso 1 1 calc R U . . .
C31 C 1.0385(3) 0.11659(15) 0.7836(2) 0.0641(9) Uani 1 1 d . . . . .
H31 H 1.0276 0.0736 0.7667 0.077 Uiso 1 1 calc R U . . .
C32 C 0.9449(3) 0.15382(14) 0.78839(19) 0.0528(7) Uani 1 1 d . . . . .
H32 H 0.8711 0.1358 0.7741 0.063 Uiso 1 1 calc R U . . .
C33 C 0.69732(19) 0.29238(11) 0.61413(13) 0.0298(5) Uani 1 1 d . . . . .
C34 C 0.74898(19) 0.34613(11) 0.57786(14) 0.0308(5) Uani 1 1 d . . . . .
C35 C 0.7699(2) 0.40550(12) 0.61635(16) 0.0408(6) Uani 1 1 d . . . . .
H35 H 0.7515 0.4113 0.6635 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8182(3) 0.45649(13) 0.58496(18) 0.0503(7) Uani 1 1 d . . . . .
H36 H 0.8328 0.4960 0.6115 0.060 Uiso 1 1 calc R U . . .
C37 C 0.8443(2) 0.44862(14) 0.51500(18) 0.0500(7) Uani 1 1 d . . . . .
H37 H 0.8763 0.4829 0.4942 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8231(2) 0.39018(14) 0.47552(17) 0.0460(7) Uani 1 1 d . . . . .
H38 H 0.8406 0.3851 0.4280 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7757(2) 0.33892(12) 0.50669(15) 0.0377(6) Uani 1 1 d . . . . .
H39 H 0.7617 0.2995 0.4799 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7109(2) 0.22785(11) 0.59314(15) 0.0332(5) Uani 1 1 d . . . . .
H40 H 0.7588 0.2195 0.5615 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6562(2) 0.17557(11) 0.61731(13) 0.0301(5) Uani 1 1 d . . . . .
C42 C 0.6722(2) 0.10731(11) 0.59210(14) 0.0331(5) Uani 1 1 d . . . . .
C43 C 0.7599(3) 0.08932(13) 0.56030(19) 0.0537(8) Uani 1 1 d . . . . .
H43 H 0.8100 0.1207 0.5511 0.064 Uiso 1 1 calc R U . . .
C44 C 0.7735(3) 0.02486(15) 0.5421(2) 0.0648(9) Uani 1 1 d . . . . .
H44 H 0.8322 0.0134 0.5203 0.078 Uiso 1 1 calc R U . . .
C45 C 0.7017(3) -0.02193(14) 0.5559(2) 0.0602(9) Uani 1 1 d . . . . .
H45 H 0.7135 -0.0653 0.5456 0.072 Uiso 1 1 calc R U . . .
C46 C 0.6121(3) -0.00477(13) 0.58498(18) 0.0560(8) Uani 1 1 d . . . . .
H46 H 0.5614 -0.0363 0.5931 0.067 Uiso 1 1 calc R U . . .
C47 C 0.5974(3) 0.05958(12) 0.60213(16) 0.0458(7) Uani 1 1 d . . . . .
H47 H 0.5357 0.0710 0.6209 0.055 Uiso 1 1 calc R U . . .
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
O4 Tb1 O2 79.98(6) . .
O4 Tb1 O1 141.06(6) . .
O2 Tb1 O1 73.31(6) . .
O4 Tb1 O3 71.93(5) . .
O2 Tb1 O3 84.01(6) . .
O1 Tb1 O3 77.49(6) . .
O4 Tb1 N3 75.24(5) . .
O2 Tb1 N3 73.64(6) . .
O1 Tb1 N3 121.65(6) . .
O3 Tb1 N3 142.91(5) . .
O4 Tb1 N2 136.37(5) . .
O2 Tb1 N2 99.72(6) . .
O1 Tb1 N2 76.81(6) . .
O3 Tb1 N2 151.69(5) . .
N3 Tb1 N2 63.25(5) . .
O4 Tb1 S2 119.58(4) . .
O2 Tb1 S2 150.18(4) . .
O1 Tb1 S2 78.09(4) . .
O3 Tb1 S2 81.74(4) . .
N3 Tb1 S2 130.53(4) . .
N2 Tb1 S2 81.54(4) . .
O4 Tb1 S1 79.70(4) . .
O2 Tb1 S1 148.19(4) . .
O1 Tb1 S1 135.32(4) . .
O3 Tb1 S1 112.28(4) . .
N3 Tb1 S1 77.67(4) . .
N2 Tb1 S1 78.96(5) . .
S2 Tb1 S1 61.560(17) . .
C1 S1 Tb1 89.83(8) . .
C1 S2 Tb1 90.38(8) . .
C18 O1 Tb1 129.07(15) . .
C26 O2 Tb1 129.71(15) . .
C33 O3 Tb1 134.77(14) . .
C41 O4 Tb1 134.43(14) . .
C1 N1 C4 122.5(2) . .
C1 N1 C2 121.4(2) . .
C4 N1 C2 116.0(2) . .
C6 N2 C14 118.0(2) . .
C6 N2 Tb1 122.54(15) . .
C14 N2 Tb1 118.77(13) . .
C17 N3 C13 117.66(19) . .
C17 N3 Tb1 122.13(15) . .
C13 N3 Tb1 119.46(13) . .
N1 C1 S2 121.26(17) . .
N1 C1 S1 120.51(18) . .
S2 C1 S1 118.23(14) . .
N1 C2 C3 111.8(3) . .
N1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C5 112.0(2) . .
N1 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N1 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 122.8(2) . .
N2 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C8 C7 C6 119.4(2) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 119.8(2) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C14 117.3(2) . .
C8 C9 C10 123.7(2) . .
C14 C9 C10 119.0(2) . .
C11 C10 C9 121.5(2) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 121.2(2) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C15 C12 C13 117.2(2) . .
C15 C12 C11 123.8(2) . .
C13 C12 C11 119.0(2) . .
N3 C13 C12 122.7(2) . .
N3 C13 C14 117.50(19) . .
C12 C13 C14 119.7(2) . .
N2 C14 C9 122.7(2) . .
N2 C14 C13 117.86(19) . .
C9 C14 C13 119.5(2) . .
C16 C15 C12 119.5(2) . .
C16 C15 H15 120.2 . .
C12 C15 H15 120.2 . .
C15 C16 C17 119.3(2) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N3 C17 C16 123.3(2) . .
N3 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
O1 C18 C25 124.5(2) . .
O1 C18 C19 115.7(2) . .
C25 C18 C19 119.7(2) . .
C24 C19 C20 118.4(2) . .
C24 C19 C18 123.2(2) . .
C20 C19 C18 118.4(2) . .
C21 C20 C19 120.8(2) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 119.9(3) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.7(3) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C19 120.1(3) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C18 C25 C26 124.4(2) . .
C18 C25 H25 117.8 . .
C26 C25 H25 117.8 . .
O2 C26 C25 124.0(2) . .
O2 C26 C27 116.2(2) . .
C25 C26 C27 119.8(2) . .
C32 C27 C28 118.6(2) . .
C32 C27 C26 117.9(2) . .
C28 C27 C26 123.5(2) . .
C29 C28 C27 120.4(3) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 120.5(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C31 120.2(3) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C32 119.6(3) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C27 120.7(3) . .
C31 C32 H32 119.7 . .
C27 C32 H32 119.7 . .
O3 C33 C40 124.3(2) . .
O3 C33 C34 116.3(2) . .
C40 C33 C34 119.4(2) . .
C35 C34 C39 118.7(2) . .
C35 C34 C33 118.6(2) . .
C39 C34 C33 122.7(2) . .
C34 C35 C36 120.5(3) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C37 C36 C35 120.2(3) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 120.2(2) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C34 120.5(2) . .
C38 C39 H39 119.8 . .
C34 C39 H39 119.8 . .
C41 C40 C33 123.3(2) . .
C41 C40 H40 118.3 . .
C33 C40 H40 118.3 . .
O4 C41 C40 123.6(2) . .
O4 C41 C42 115.2(2) . .
C40 C41 C42 121.2(2) . .
C47 C42 C43 117.8(2) . .
C47 C42 C41 118.8(2) . .
C43 C42 C41 123.3(2) . .
C44 C43 C42 120.4(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C45 C44 C43 120.7(3) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C46 C45 C44 119.7(3) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C47 119.6(3) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C42 C47 C46 121.6(3) . .
C42 C47 H47 119.2 . .
C46 C47 H47 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.2942(15) .
Tb1 O2 2.3052(17) .
Tb1 O1 2.3134(16) .
Tb1 O3 2.3305(15) .
Tb1 N3 2.5652(17) .
Tb1 N2 2.5809(19) .
Tb1 S2 2.8704(6) .
Tb1 S1 2.8820(6) .
S1 C1 1.719(2) .
S2 C1 1.711(2) .
O1 C18 1.261(3) .
O2 C26 1.257(3) .
O3 C33 1.265(3) .
O4 C41 1.277(3) .
N1 C1 1.345(3) .
N1 C4 1.466(3) .
N1 C2 1.469(3) .
N2 C6 1.327(3) .
N2 C14 1.363(3) .
N3 C17 1.330(3) .
N3 C13 1.354(3) .
C2 C3 1.520(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.518(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.402(3) .
C6 H6 0.9300 .
C7 C8 1.362(4) .
C7 H7 0.9300 .
C8 C9 1.403(3) .
C8 H8 0.9300 .
C9 C14 1.409(3) .
C9 C10 1.433(4) .
C10 C11 1.343(4) .
C10 H10 0.9300 .
C11 C12 1.425(3) .
C11 H11 0.9300 .
C12 C15 1.407(3) .
C12 C13 1.414(3) .
C13 C14 1.435(3) .
C15 C16 1.360(4) .
C15 H15 0.9300 .
C16 C17 1.395(3) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C25 1.394(3) .
C18 C19 1.504(3) .
C19 C24 1.392(4) .
C19 C20 1.394(3) .
C20 C21 1.384(4) .
C20 H20 0.9300 .
C21 C22 1.377(4) .
C21 H21 0.9300 .
C22 C23 1.368(4) .
C22 H22 0.9300 .
C23 C24 1.387(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.403(3) .
C25 H25 0.9300 .
C26 C27 1.501(3) .
C27 C32 1.389(4) .
C27 C28 1.393(4) .
C28 C29 1.375(4) .
C28 H28 0.9300 .
C29 C30 1.372(5) .
C29 H29 0.9300 .
C30 C31 1.379(5) .
C30 H30 0.9300 .
C31 C32 1.388(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C40 1.402(3) .
C33 C34 1.502(3) .
C34 C35 1.386(3) .
C34 C39 1.395(3) .
C35 C36 1.392(3) .
C35 H35 0.9300 .
C36 C37 1.372(4) .
C36 H36 0.9300 .
C37 C38 1.377(4) .
C37 H37 0.9300 .
C38 C39 1.389(3) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.393(3) .
C40 H40 0.9300 .
C41 C42 1.504(3) .
C42 C47 1.380(3) .
C42 C43 1.385(3) .
C43 C44 1.386(4) .
C43 H43 0.9300 .
C44 C45 1.364(4) .
C44 H44 0.9300 .
C45 C46 1.372(4) .
C45 H45 0.9300 .
C46 C47 1.382(4) .
C46 H46 0.9300 .
C47 H47 0.9300 .
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
C4 N1 C1 S2 179.63(19) . . . .
C2 N1 C1 S2 0.7(3) . . . .
C4 N1 C1 S1 0.8(3) . . . .
C2 N1 C1 S1 -178.2(2) . . . .
Tb1 S2 C1 N1 -179.66(18) . . . .
Tb1 S2 C1 S1 -0.76(12) . . . .
Tb1 S1 C1 N1 179.66(18) . . . .
Tb1 S1 C1 S2 0.76(12) . . . .
C1 N1 C2 C3 -90.7(3) . . . .
C4 N1 C2 C3 90.3(3) . . . .
C1 N1 C4 C5 -90.7(3) . . . .
C2 N1 C4 C5 88.2(3) . . . .
C14 N2 C6 C7 -1.0(4) . . . .
Tb1 N2 C6 C7 169.76(18) . . . .
N2 C6 C7 C8 0.4(4) . . . .
C6 C7 C8 C9 0.0(4) . . . .
C7 C8 C9 C14 0.3(4) . . . .
C7 C8 C9 C10 -178.6(2) . . . .
C8 C9 C10 C11 -179.9(3) . . . .
C14 C9 C10 C11 1.2(4) . . . .
C9 C10 C11 C12 2.0(4) . . . .
C10 C11 C12 C15 174.8(3) . . . .
C10 C11 C12 C13 -3.2(4) . . . .
C17 N3 C13 C12 -4.3(3) . . . .
Tb1 N3 C13 C12 165.98(17) . . . .
C17 N3 C13 C14 173.2(2) . . . .
Tb1 N3 C13 C14 -16.5(3) . . . .
C15 C12 C13 N3 0.5(3) . . . .
C11 C12 C13 N3 178.6(2) . . . .
C15 C12 C13 C14 -177.0(2) . . . .
C11 C12 C13 C14 1.1(3) . . . .
C6 N2 C14 C9 1.2(4) . . . .
Tb1 N2 C14 C9 -169.85(17) . . . .
C6 N2 C14 C13 -177.6(2) . . . .
Tb1 N2 C14 C13 11.4(3) . . . .
C8 C9 C14 N2 -0.9(4) . . . .
C10 C9 C14 N2 178.0(2) . . . .
C8 C9 C14 C13 177.9(2) . . . .
C10 C9 C14 C13 -3.2(3) . . . .
N3 C13 C14 N2 3.2(3) . . . .
C12 C13 C14 N2 -179.1(2) . . . .
N3 C13 C14 C9 -175.6(2) . . . .
C12 C13 C14 C9 2.0(3) . . . .
C13 C12 C15 C16 3.5(4) . . . .
C11 C12 C15 C16 -174.5(2) . . . .
C12 C15 C16 C17 -3.7(4) . . . .
C13 N3 C17 C16 4.2(4) . . . .
Tb1 N3 C17 C16 -165.77(19) . . . .
C15 C16 C17 N3 -0.3(4) . . . .
Tb1 O1 C18 C25 -28.0(4) . . . .
Tb1 O1 C18 C19 149.69(17) . . . .
O1 C18 C19 C24 162.7(3) . . . .
C25 C18 C19 C24 -19.5(4) . . . .
O1 C18 C19 C20 -18.0(4) . . . .
C25 C18 C19 C20 159.8(3) . . . .
C24 C19 C20 C21 0.1(4) . . . .
C18 C19 C20 C21 -179.2(3) . . . .
C19 C20 C21 C22 -0.8(5) . . . .
C20 C21 C22 C23 0.7(5) . . . .
C21 C22 C23 C24 0.2(5) . . . .
C22 C23 C24 C19 -0.9(5) . . . .
C20 C19 C24 C23 0.7(5) . . . .
C18 C19 C24 C23 -180.0(3) . . . .
O1 C18 C25 C26 -2.9(4) . . . .
C19 C18 C25 C26 179.6(2) . . . .
Tb1 O2 C26 C25 28.3(4) . . . .
Tb1 O2 C26 C27 -150.42(16) . . . .
C18 C25 C26 O2 2.9(4) . . . .
C18 C25 C26 C27 -178.4(2) . . . .
O2 C26 C27 C32 10.5(3) . . . .
C25 C26 C27 C32 -168.2(2) . . . .
O2 C26 C27 C28 -170.2(2) . . . .
C25 C26 C27 C28 11.0(4) . . . .
C32 C27 C28 C29 0.9(4) . . . .
C26 C27 C28 C29 -178.4(3) . . . .
C27 C28 C29 C30 -1.4(4) . . . .
C28 C29 C30 C31 0.8(5) . . . .
C29 C30 C31 C32 0.3(5) . . . .
C30 C31 C32 C27 -0.8(5) . . . .
C28 C27 C32 C31 0.2(4) . . . .
C26 C27 C32 C31 179.5(3) . . . .
Tb1 O3 C33 C40 11.8(4) . . . .
Tb1 O3 C33 C34 -167.54(15) . . . .
O3 C33 C34 C35 20.7(3) . . . .
C40 C33 C34 C35 -158.6(2) . . . .
O3 C33 C34 C39 -158.7(2) . . . .
C40 C33 C34 C39 22.0(3) . . . .
C39 C34 C35 C36 -0.9(4) . . . .
C33 C34 C35 C36 179.7(2) . . . .
C34 C35 C36 C37 0.8(4) . . . .
C35 C36 C37 C38 -0.2(4) . . . .
C36 C37 C38 C39 -0.3(4) . . . .
C37 C38 C39 C34 0.1(4) . . . .
C35 C34 C39 C38 0.5(4) . . . .
C33 C34 C39 C38 179.9(2) . . . .
O3 C33 C40 C41 7.6(4) . . . .
C34 C33 C40 C41 -173.2(2) . . . .
Tb1 O4 C41 C40 -26.9(3) . . . .
Tb1 O4 C41 C42 153.49(16) . . . .
C33 C40 C41 O4 -0.5(4) . . . .
C33 C40 C41 C42 179.1(2) . . . .
O4 C41 C42 C47 14.1(3) . . . .
C40 C41 C42 C47 -165.5(2) . . . .
O4 C41 C42 C43 -164.8(3) . . . .
C40 C41 C42 C43 15.6(4) . . . .
C47 C42 C43 C44 -2.3(5) . . . .
C41 C42 C43 C44 176.6(3) . . . .
C42 C43 C44 C45 -0.6(5) . . . .
C43 C44 C45 C46 2.7(6) . . . .
C44 C45 C46 C47 -1.8(5) . . . .
C43 C42 C47 C46 3.2(4) . . . .
C41 C42 C47 C46 -175.7(3) . . . .
C45 C46 C47 C42 -1.2(5) . . . .
