# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2126107'
loop_
_audit_author_name
_audit_author_address
'Yu Li'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H50 N10 O28 S3 Tb4'
_chemical_formula_weight         2307.14

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.9195(4)
_cell_length_b                   12.0091(4)
_cell_length_c                   15.8371(5)
_cell_angle_alpha                73.4420(10)
_cell_angle_beta                 70.8050(10)
_cell_angle_gamma                86.9130(10)
_cell_volume                     1878.16(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28294
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8529
_reflns_number_gt                6919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+20.6143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8529
_refine_ls_number_parameters     572
_refine_ls_number_restraints     859
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N6 N 0.112(2) 1.0623(17) -0.1950(11) 0.077(7) Uani 0.5 1 d . . P . .
O2 O -0.0449(5) 0.6747(6) 0.3916(3) 0.0395(14) Uani 1 1 d . . . . .
Tb1 Tb 0.06143(3) 0.34217(3) 0.45441(2) 0.02139(9) Uani 1 1 d . . . . .
Tb2 Tb 0.51607(3) 0.36713(3) 0.16752(2) 0.01548(8) Uani 1 1 d . . . . .
S1 S 0.4678(2) 0.1019(2) 0.90691(14) 0.0481(6) Uani 1 1 d . . . . .
S2 S 0.2285(7) 0.9776(6) -0.2138(5) 0.0730(16) Uani 0.5 1 d . U P . .
O1 O 0.0969(5) 0.5368(5) 0.3981(4) 0.0422(14) Uani 1 1 d . . . . .
O3 O 0.4766(5) 0.5535(4) 0.1092(3) 0.0301(11) Uani 1 1 d . . . . .
O4 O 0.4690(4) 0.6657(4) -0.0264(3) 0.0258(10) Uani 1 1 d . . . . .
O5 O 0.4635(5) 0.4017(5) 0.3086(3) 0.0312(12) Uani 1 1 d . . . . .
O6 O 0.8696(5) 0.4015(6) 0.4098(4) 0.0421(15) Uani 1 1 d . . . . .
O7 O 0.8472(4) 0.2618(5) 0.5387(4) 0.0335(12) Uani 1 1 d . . . . .
O8 O -0.2649(5) 0.4062(5) 1.0762(4) 0.0376(13) Uani 1 1 d . . . . .
O9 O -0.2995(5) 0.3070(5) 1.2206(4) 0.0401(14) Uani 1 1 d . . . . .
O10 O 0.1095(5) 0.3039(6) 1.3160(3) 0.0434(15) Uani 1 1 d . . . . .
O11 O 0.2980(4) 0.3406(5) 1.2038(4) 0.0354(13) Uani 1 1 d . . . . .
O13 O 0.2771(4) 0.3593(6) 0.4223(4) 0.0406(14) Uani 1 1 d . . . . .
O17 O 0.1060(6) 0.1453(6) 0.5132(5) 0.0562(17) Uani 1 1 d . . . . .
O18 O 0.4825(6) 0.1664(5) 0.2123(4) 0.0424(14) Uani 1 1 d . . . . .
N1 N 0.3469(6) 0.1652(6) 0.9616(4) 0.0324(14) Uani 1 1 d . . . . .
N2 N 0.4821(7) 0.1677(6) 0.7997(4) 0.0385(16) Uani 1 1 d . . . . .
N3 N 0.2181(16) 0.9108(14) -0.1063(9) 0.058(5) Uani 0.5 1 d . . P . .
N4 N 0.3191(8) 0.0368(6) 0.2499(6) 0.0502(19) Uani 1 1 d . . . . .
N5 N 0.2085(9) -0.0004(9) 0.5839(8) 0.083(3) Uani 1 1 d D U . . .
C1 C 0.3957(7) 0.3759(7) 0.3932(5) 0.0281(5) Uani 1 1 d . U . . .
C2 C 0.7984(7) 0.3328(6) 0.4843(5) 0.0264(5) Uani 1 1 d . U . . .
C3 C 0.6541(7) 0.3370(6) 0.5093(5) 0.0267(4) Uani 1 1 d . U . . .
C4 C 0.5969(7) 0.3577(6) 0.4396(5) 0.0267(4) Uani 1 1 d . U . . .
H4 H 0.647879 0.369000 0.377580 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4620(7) 0.3610(6) 0.4643(5) 0.0266(4) Uani 1 1 d . U . . .
C6 C 0.3870(7) 0.3482(6) 0.5573(5) 0.0275(4) Uani 1 1 d . U . . .
H6 H 0.297340 0.352826 0.573107 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4438(7) 0.3286(6) 0.6261(5) 0.0265(4) Uani 1 1 d . U . . .
C8 C 0.5790(6) 0.3207(6) 0.6014(5) 0.0265(4) Uani 1 1 d . U . . .
H8 H 0.618227 0.304306 0.647298 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3617(6) 0.3211(6) 0.7231(5) 0.0261(4) Uani 1 1 d . U . . .
C10 C 0.2546(6) 0.3854(6) 0.7425(5) 0.0261(4) Uani 1 1 d . U . . .
H10 H 0.230757 0.432185 0.692987 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1778(6) 0.3846(6) 0.8342(5) 0.0254(4) Uani 1 1 d . U . . .
H11 H 0.106000 0.430726 0.842153 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2047(6) 0.3185(6) 0.9124(5) 0.0252(4) Uani 1 1 d . U . . .
C13 C 0.3106(6) 0.2439(6) 0.8958(5) 0.0254(4) Uani 1 1 d . U . . .
C14 C 0.3888(6) 0.2462(6) 0.8026(5) 0.0260(4) Uani 1 1 d . U . . .
C15 C 0.1279(6) 0.3241(6) 1.0066(5) 0.0249(4) Uani 1 1 d . U . . .
C16 C -0.0052(6) 0.3380(6) 1.0301(5) 0.0249(4) Uani 1 1 d . U . . .
H16 H -0.044888 0.345329 0.985180 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0798(6) 0.3412(6) 1.1187(5) 0.0247(4) Uani 1 1 d . U . . .
C18 C -0.0216(6) 0.3328(6) 1.1863(5) 0.0247(4) Uani 1 1 d . U . . .
H18 H -0.071654 0.332005 1.246668 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1128(6) 0.3256(6) 1.1622(5) 0.0247(4) Uani 1 1 d . U . . .
C20 C 0.1858(6) 0.3217(6) 1.0730(5) 0.0250(4) Uani 1 1 d . U . . .
H20 H 0.275446 0.317385 1.057374 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1779(6) 0.3241(6) 1.2324(5) 0.0247(5) Uani 1 1 d . U . . .
C22 C -0.2227(6) 0.3529(6) 1.1402(5) 0.0247(5) Uani 1 1 d . U . . .
C23 C 0.0515(7) 0.6232(6) 0.3523(5) 0.0265(5) Uani 1 1 d . U . . .
C24 C 0.4227(7) 0.6273(6) 0.0608(5) 0.0260(6) Uani 1 1 d . U . . .
C25 C 0.2983(7) 0.6748(6) 0.1112(5) 0.0263(5) Uani 1 1 d . U . . .
C26 C 0.2364(7) 0.6269(6) 0.2060(5) 0.0263(5) Uani 1 1 d . U . . .
H26 H 0.273287 0.566645 0.239915 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1195(7) 0.6690(6) 0.2499(5) 0.0264(5) Uani 1 1 d . U . . .
C28 C 0.0637(7) 0.7589(6) 0.1996(5) 0.0268(5) Uani 1 1 d . U . . .
H28 H -0.015573 0.785358 0.229859 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1243(7) 0.8101(6) 0.1045(5) 0.0267(5) Uani 1 1 d . U . . .
C30 C 0.2427(7) 0.7657(6) 0.0618(5) 0.0265(5) Uani 1 1 d . U . . .
H30 H 0.285178 0.798162 -0.001600 0.032 Uiso 1 1 calc R U . . .
C31 C -0.0444(7) 0.9620(6) 0.0960(5) 0.0280(6) Uani 1 1 d . U . . .
C32 C 0.0628(7) 0.9065(6) 0.0519(5) 0.0271(5) Uani 1 1 d . U . . .
C33 C 0.1083(7) 0.9481(6) -0.0454(5) 0.0277(5) Uani 1 1 d . U . . .
C34 C 0.4029(9) 0.1181(8) 0.1912(7) 0.0493(12) Uani 1 1 d . U . . .
H34 H 0.403909 0.141943 0.129691 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2287(9) -0.0160(9) 0.2202(7) 0.0526(13) Uani 1 1 d . U . . .
H35A H 0.232085 0.028554 0.158573 0.079 Uiso 1 1 calc R U . . .
H35B H 0.142160 -0.017178 0.262572 0.079 Uiso 1 1 calc R U . . .
H35C H 0.252359 -0.094147 0.220074 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3140(9) -0.0040(9) 0.3443(6) 0.0506(10) Uani 1 1 d . U . . .
H36A H 0.354555 -0.077377 0.354433 0.076 Uiso 1 1 calc R U . . .
H36B H 0.225141 -0.013563 0.384184 0.076 Uiso 1 1 calc R U . . .
H36C H 0.358993 0.051264 0.358358 0.076 Uiso 1 1 calc R U . . .
C37 C 0.1104(9) -0.0847(9) 0.6061(7) 0.0521(11) Uani 1 1 d . U . . .
H37A H 0.052518 -0.092680 0.668296 0.078 Uiso 1 1 calc R U . . .
H37B H 0.148489 -0.157788 0.602357 0.078 Uiso 1 1 calc R U . . .
H37C H 0.062976 -0.061308 0.562990 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1979(8) 0.1081(7) 0.5400(5) 0.0366(6) Uani 1 1 d . U . . .
H38 H 0.264860 0.160881 0.528200 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3328(8) -0.0510(9) 0.5740(7) 0.0532(10) Uani 1 1 d D U . . .
H39A H 0.351782 -0.063910 0.630946 0.080 Uiso 1 1 calc R U . . .
H39B H 0.398366 0.000914 0.524011 0.080 Uiso 1 1 calc R U . . .
H39C H 0.331236 -0.123686 0.560300 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N6 C31 1.446(17) 2_575 ?
N6 S2 1.591(18) . ?
O2 C23 1.263(8) . ?
O2 Tb1 2.336(5) 2_566 ?
Tb1 O13 2.247(5) . ?
Tb1 O10 2.255(5) 1_554 ?
Tb1 O1 2.256(6) . ?
Tb1 O17 2.369(7) . ?
Tb1 O7 2.376(5) 1_455 ?
Tb1 O6 2.434(5) 1_455 ?
Tb1 C2 2.756(7) 1_455 ?
Tb2 O3 2.243(5) . ?
Tb2 O5 2.271(5) . ?
Tb2 O11 2.275(5) 1_554 ?
Tb2 O18 2.323(6) . ?
Tb2 O4 2.332(4) 2_665 ?
Tb2 O8 2.344(5) 1_654 ?
Tb2 O9 2.428(5) 1_654 ?
Tb2 C22 2.744(7) 1_654 ?
S1 N1 1.609(6) . ?
S1 N2 1.614(6) . ?
S2 N3 1.631(14) . ?
O1 C23 1.266(8) . ?
O3 C24 1.254(8) . ?
O4 C24 1.256(8) . ?
O5 C1 1.255(8) . ?
O6 C2 1.260(8) . ?
O7 C2 1.260(8) . ?
O8 C22 1.247(8) . ?
O9 C22 1.255(8) . ?
O10 C21 1.247(8) . ?
O11 C21 1.245(8) . ?
O13 C1 1.230(8) . ?
O17 C38 1.228(10) . ?
O18 C34 1.249(11) . ?
N1 C13 1.344(9) . ?
N2 C14 1.349(9) . ?
N3 C33 1.413(15) . ?
N4 C34 1.294(11) . ?
N4 C36 1.418(12) . ?
N4 C35 1.463(12) . ?
N5 C38 1.310(12) . ?
N5 C37 1.400(13) . ?
N5 C39 1.435(8) . ?
C1 C5 1.494(9) . ?
C2 C3 1.495(9) . ?
C3 C8 1.381(9) . ?
C3 C4 1.397(9) . ?
C4 C5 1.395(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(9) . ?
C6 C7 1.382(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(9) . ?
C7 C9 1.482(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(9) . ?
C9 C14 1.432(9) . ?
C10 C11 1.416(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.425(9) . ?
C12 C15 1.470(9) . ?
C13 C14 1.436(9) . ?
C15 C20 1.387(9) . ?
C15 C16 1.390(9) . ?
C16 C17 1.382(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(9) . ?
C17 C22 1.492(9) . ?
C18 C19 1.394(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(9) . ?
C19 C21 1.499(9) . ?
C20 H20 0.9300 . ?
C23 C27 1.493(9) . ?
C24 C25 1.507(9) . ?
C25 C26 1.387(9) . ?
C25 C30 1.388(9) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(9) . ?
C28 C29 1.394(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(9) . ?
C29 C32 1.491(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(10) . ?
C31 C33 1.445(9) 2_575 ?
C32 C33 1.398(9) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C31 N6 S2 110.1(10) 2_575 . ?
C23 O2 Tb1 111.9(4) . 2_566 ?
O13 Tb1 O10 85.98(18) . 1_554 ?
O13 Tb1 O1 78.6(2) . . ?
O10 Tb1 O1 97.2(2) 1_554 . ?
O13 Tb1 O2 86.10(18) . 2_566 ?
O10 Tb1 O2 161.4(2) 1_554 2_566 ?
O1 Tb1 O2 97.7(2) . 2_566 ?
O13 Tb1 O17 80.0(2) . . ?
O10 Tb1 O17 85.9(2) 1_554 . ?
O1 Tb1 O17 158.1(2) . . ?
O2 Tb1 O17 76.2(2) 2_566 . ?
O13 Tb1 O7 156.40(19) . 1_455 ?
O10 Tb1 O7 104.45(19) 1_554 1_455 ?
O1 Tb1 O7 120.0(2) . 1_455 ?
O2 Tb1 O7 77.45(19) 2_566 1_455 ?
O17 Tb1 O7 79.8(2) . 1_455 ?
O13 Tb1 O6 149.28(19) . 1_455 ?
O10 Tb1 O6 77.0(2) 1_554 1_455 ?
O1 Tb1 O6 78.4(2) . 1_455 ?
O2 Tb1 O6 116.96(18) 2_566 1_455 ?
O17 Tb1 O6 123.3(2) . 1_455 ?
O7 Tb1 O6 54.24(17) 1_455 1_455 ?
O13 Tb1 C2 176.4(2) . 1_455 ?
O10 Tb1 C2 92.44(19) 1_554 1_455 ?
O1 Tb1 C2 98.4(2) . 1_455 ?
O2 Tb1 C2 96.33(19) 2_566 1_455 ?
O17 Tb1 C2 103.1(2) . 1_455 ?
O7 Tb1 C2 27.16(18) 1_455 1_455 ?
O6 Tb1 C2 27.20(19) 1_455 1_455 ?
O3 Tb2 O5 87.65(19) . . ?
O3 Tb2 O11 83.3(2) . 1_554 ?
O5 Tb2 O11 84.65(17) . 1_554 ?
O3 Tb2 O18 156.6(2) . . ?
O5 Tb2 O18 100.9(2) . . ?
O11 Tb2 O18 76.0(2) 1_554 . ?
O3 Tb2 O4 89.07(18) . 2_665 ?
O5 Tb2 O4 169.88(16) . 2_665 ?
O11 Tb2 O4 85.46(17) 1_554 2_665 ?
O18 Tb2 O4 78.75(19) . 2_665 ?
O3 Tb2 O8 89.31(19) . 1_654 ?
O5 Tb2 O8 114.57(18) . 1_654 ?
O11 Tb2 O8 159.17(18) 1_554 1_654 ?
O18 Tb2 O8 106.4(2) . 1_654 ?
O4 Tb2 O8 74.94(18) 2_665 1_654 ?
O3 Tb2 O9 123.5(2) . 1_654 ?
O5 Tb2 O9 74.73(18) . 1_654 ?
O11 Tb2 O9 144.45(19) 1_554 1_654 ?
O18 Tb2 O9 79.8(2) . 1_654 ?
O4 Tb2 O9 114.93(18) 2_665 1_654 ?
O8 Tb2 O9 54.14(17) 1_654 1_654 ?
O3 Tb2 C22 108.0(2) . 1_654 ?
O5 Tb2 C22 95.41(18) . 1_654 ?
O11 Tb2 C22 168.7(2) 1_554 1_654 ?
O18 Tb2 C22 93.0(2) . 1_654 ?
O4 Tb2 C22 94.71(18) 2_665 1_654 ?
O8 Tb2 C22 26.93(18) 1_654 1_654 ?
O9 Tb2 C22 27.23(18) 1_654 1_654 ?
N1 S1 N2 101.5(3) . . ?
N6 S2 N3 99.2(8) . . ?
C23 O1 Tb1 138.7(5) . . ?
C24 O3 Tb2 149.3(5) . . ?
C24 O4 Tb2 144.9(5) . 2_665 ?
C1 O5 Tb2 149.2(5) . . ?
C2 O6 Tb1 90.8(4) . 1_655 ?
C2 O7 Tb1 93.5(4) . 1_655 ?
C22 O8 Tb2 94.7(4) . 1_456 ?
C22 O9 Tb2 90.6(4) . 1_456 ?
C21 O10 Tb1 149.6(5) . 1_556 ?
C21 O11 Tb2 174.0(5) . 1_556 ?
C1 O13 Tb1 171.8(5) . . ?
C38 O17 Tb1 127.5(6) . . ?
C34 O18 Tb2 122.4(6) . . ?
C13 N1 S1 106.2(5) . . ?
C14 N2 S1 106.0(5) . . ?
C33 N3 S2 109.2(9) . . ?
C34 N4 C36 120.6(9) . . ?
C34 N4 C35 120.9(9) . . ?
C36 N4 C35 118.5(7) . . ?
C38 N5 C37 121.0(9) . . ?
C38 N5 C39 121.5(9) . . ?
C37 N5 C39 111.5(9) . . ?
O13 C1 O5 124.3(7) . . ?
O13 C1 C5 117.1(6) . . ?
O5 C1 C5 118.7(6) . . ?
O6 C2 O7 121.0(6) . . ?
O6 C2 C3 119.6(6) . . ?
O7 C2 C3 119.5(6) . . ?
O6 C2 Tb1 62.0(4) . 1_655 ?
O7 C2 Tb1 59.4(3) . 1_655 ?
C3 C2 Tb1 172.4(5) . 1_655 ?
C8 C3 C4 120.8(6) . . ?
C8 C3 C2 119.3(6) . . ?
C4 C3 C2 119.9(6) . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 C1 121.0(6) . . ?
C6 C5 C1 119.1(6) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 118.9(6) . . ?
C6 C7 C9 119.5(6) . . ?
C8 C7 C9 121.6(6) . . ?
C3 C8 C7 120.3(6) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C14 115.5(6) . . ?
C10 C9 C7 121.9(6) . . ?
C14 C9 C7 122.6(6) . . ?
C9 C10 C11 123.3(7) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 122.9(6) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C13 115.7(6) . . ?
C11 C12 C15 121.9(6) . . ?
C13 C12 C15 122.5(6) . . ?
N1 C13 C12 125.8(6) . . ?
N1 C13 C14 113.3(6) . . ?
C12 C13 C14 120.9(6) . . ?
N2 C14 C9 125.4(6) . . ?
N2 C14 C13 113.0(6) . . ?
C9 C14 C13 121.5(6) . . ?
C20 C15 C16 117.9(6) . . ?
C20 C15 C12 121.6(6) . . ?
C16 C15 C12 120.5(6) . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 C22 118.8(6) . . ?
C18 C17 C22 121.1(6) . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 C21 120.3(6) . . ?
C18 C19 C21 119.8(6) . . ?
C15 C20 C19 121.4(6) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O11 C21 O10 123.8(6) . . ?
O11 C21 C19 117.8(6) . . ?
O10 C21 C19 118.3(6) . . ?
O8 C22 O9 120.5(6) . . ?
O8 C22 C17 118.8(6) . . ?
O9 C22 C17 120.7(6) . . ?
O8 C22 Tb2 58.3(3) . 1_456 ?
O9 C22 Tb2 62.2(4) . 1_456 ?
C17 C22 Tb2 175.2(5) . 1_456 ?
O2 C23 O1 121.8(7) . . ?
O2 C23 C27 119.7(6) . . ?
O1 C23 C27 118.4(6) . . ?
O3 C24 O4 123.5(6) . . ?
O3 C24 C25 117.6(6) . . ?
O4 C24 C25 118.9(6) . . ?
C26 C25 C30 119.4(6) . . ?
C26 C25 C24 120.9(6) . . ?
C30 C25 C24 119.7(6) . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 C23 121.9(6) . . ?
C28 C27 C23 117.7(6) . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 117.2(6) . . ?
C28 C29 C32 120.3(6) . . ?
C30 C29 C32 122.5(6) . . ?
C25 C30 C29 122.0(6) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C33 122.9(6) . 2_575 ?
C32 C31 N6 127.3(9) . 2_575 ?
C33 C31 N6 109.8(8) 2_575 2_575 ?
C31 C32 C33 115.0(6) . . ?
C31 C32 C29 122.5(6) . . ?
C33 C32 C29 122.5(6) . . ?
C32 C33 N3 126.4(8) . . ?
C32 C33 C31 122.0(6) . 2_575 ?
N3 C33 C31 111.6(7) . 2_575 ?
O18 C34 N4 123.8(9) . . ?
O18 C34 H34 118.1 . . ?
N4 C34 H34 118.1 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O17 C38 N5 124.9(9) . . ?
O17 C38 H38 117.5 . . ?
N5 C38 H38 117.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
C31 N6 S2 N3 -4.3(18) 2_575 . . . ?
N2 S1 N1 C13 0.1(6) . . . . ?
N1 S1 N2 C14 0.3(7) . . . . ?
N6 S2 N3 C33 4.7(17) . . . . ?
Tb2 O5 C1 O13 -47.9(14) . . . . ?
Tb2 O5 C1 C5 130.5(8) . . . . ?
Tb1 O6 C2 O7 -7.4(7) 1_655 . . . ?
Tb1 O6 C2 C3 171.6(6) 1_655 . . . ?
Tb1 O7 C2 O6 7.6(8) 1_655 . . . ?
Tb1 O7 C2 C3 -171.4(6) 1_655 . . . ?
O6 C2 C3 C8 -142.4(8) . . . . ?
O7 C2 C3 C8 36.6(10) . . . . ?
O6 C2 C3 C4 37.4(11) . . . . ?
O7 C2 C3 C4 -143.6(7) . . . . ?
C8 C3 C4 C5 -0.3(11) . . . . ?
C2 C3 C4 C5 179.9(7) . . . . ?
C3 C4 C5 C6 2.4(11) . . . . ?
C3 C4 C5 C1 -176.4(7) . . . . ?
O13 C1 C5 C4 168.6(7) . . . . ?
O5 C1 C5 C4 -9.9(11) . . . . ?
O13 C1 C5 C6 -10.2(11) . . . . ?
O5 C1 C5 C6 171.3(7) . . . . ?
C4 C5 C6 C7 -1.9(11) . . . . ?
C1 C5 C6 C7 176.9(7) . . . . ?
C5 C6 C7 C8 -0.6(11) . . . . ?
C5 C6 C7 C9 177.1(7) . . . . ?
C4 C3 C8 C7 -2.2(11) . . . . ?
C2 C3 C8 C7 177.5(7) . . . . ?
C6 C7 C8 C3 2.7(11) . . . . ?
C9 C7 C8 C3 -174.9(7) . . . . ?
C6 C7 C9 C10 -33.7(11) . . . . ?
C8 C7 C9 C10 143.9(8) . . . . ?
C6 C7 C9 C14 146.2(7) . . . . ?
C8 C7 C9 C14 -36.2(11) . . . . ?
C14 C9 C10 C11 3.4(11) . . . . ?
C7 C9 C10 C11 -176.8(7) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
C10 C11 C12 C13 -4.1(10) . . . . ?
C10 C11 C12 C15 176.5(7) . . . . ?
S1 N1 C13 C12 178.4(6) . . . . ?
S1 N1 C13 C14 -0.5(8) . . . . ?
C11 C12 C13 N1 -174.1(7) . . . . ?
C15 C12 C13 N1 5.4(12) . . . . ?
C11 C12 C13 C14 4.7(10) . . . . ?
C15 C12 C13 C14 -175.9(6) . . . . ?
S1 N2 C14 C9 -177.2(6) . . . . ?
S1 N2 C14 C13 -0.6(8) . . . . ?
C10 C9 C14 N2 173.7(7) . . . . ?
C7 C9 C14 N2 -6.2(12) . . . . ?
C10 C9 C14 C13 -2.6(10) . . . . ?
C7 C9 C14 C13 177.5(7) . . . . ?
N1 C13 C14 N2 0.8(9) . . . . ?
C12 C13 C14 N2 -178.2(7) . . . . ?
N1 C13 C14 C9 177.5(7) . . . . ?
C12 C13 C14 C9 -1.4(11) . . . . ?
C11 C12 C15 C20 -140.3(7) . . . . ?
C13 C12 C15 C20 40.3(11) . . . . ?
C11 C12 C15 C16 36.5(11) . . . . ?
C13 C12 C15 C16 -142.9(7) . . . . ?
C20 C15 C16 C17 -4.4(11) . . . . ?
C12 C15 C16 C17 178.7(7) . . . . ?
C15 C16 C17 C18 1.3(11) . . . . ?
C15 C16 C17 C22 -178.2(7) . . . . ?
C16 C17 C18 C19 2.4(11) . . . . ?
C22 C17 C18 C19 -178.1(7) . . . . ?
C17 C18 C19 C20 -2.8(11) . . . . ?
C17 C18 C19 C21 176.1(7) . . . . ?
C16 C15 C20 C19 4.0(11) . . . . ?
C12 C15 C20 C19 -179.1(7) . . . . ?
C18 C19 C20 C15 -0.4(11) . . . . ?
C21 C19 C20 C15 -179.3(7) . . . . ?
Tb1 O10 C21 O11 42.2(15) 1_556 . . . ?
Tb1 O10 C21 C19 -139.5(8) 1_556 . . . ?
C20 C19 C21 O11 12.8(11) . . . . ?
C18 C19 C21 O11 -166.2(7) . . . . ?
C20 C19 C21 O10 -165.7(7) . . . . ?
C18 C19 C21 O10 15.4(11) . . . . ?
Tb2 O8 C22 O9 -2.4(8) 1_456 . . . ?
Tb2 O8 C22 C17 175.6(6) 1_456 . . . ?
Tb2 O9 C22 O8 2.3(8) 1_456 . . . ?
Tb2 O9 C22 C17 -175.6(6) 1_456 . . . ?
C16 C17 C22 O8 -29.8(10) . . . . ?
C18 C17 C22 O8 150.7(7) . . . . ?
C16 C17 C22 O9 148.1(7) . . . . ?
C18 C17 C22 O9 -31.4(11) . . . . ?
Tb1 O2 C23 O1 27.5(9) 2_566 . . . ?
Tb1 O2 C23 C27 -148.7(5) 2_566 . . . ?
Tb1 O1 C23 O2 85.7(10) . . . . ?
Tb1 O1 C23 C27 -98.0(8) . . . . ?
Tb2 O3 C24 O4 -82.4(11) . . . . ?
Tb2 O3 C24 C25 99.8(10) . . . . ?
Tb2 O4 C24 O3 85.1(10) 2_665 . . . ?
Tb2 O4 C24 C25 -97.1(9) 2_665 . . . ?
O3 C24 C25 C26 -8.9(11) . . . . ?
O4 C24 C25 C26 173.3(7) . . . . ?
O3 C24 C25 C30 172.9(7) . . . . ?
O4 C24 C25 C30 -4.9(11) . . . . ?
C30 C25 C26 C27 0.8(11) . . . . ?
C24 C25 C26 C27 -177.4(7) . . . . ?
C25 C26 C27 C28 0.1(11) . . . . ?
C25 C26 C27 C23 -177.8(7) . . . . ?
O2 C23 C27 C26 170.1(7) . . . . ?
O1 C23 C27 C26 -6.2(11) . . . . ?
O2 C23 C27 C28 -7.8(11) . . . . ?
O1 C23 C27 C28 175.9(7) . . . . ?
C26 C27 C28 C29 -1.0(11) . . . . ?
C23 C27 C28 C29 176.9(7) . . . . ?
C27 C28 C29 C30 1.0(11) . . . . ?
C27 C28 C29 C32 -179.9(7) . . . . ?
C26 C25 C30 C29 -0.8(11) . . . . ?
C24 C25 C30 C29 177.4(7) . . . . ?
C28 C29 C30 C25 -0.1(11) . . . . ?
C32 C29 C30 C25 -179.1(7) . . . . ?
C33 C31 C32 C33 2.8(12) 2_575 . . . ?
N6 C31 C32 C33 180.0(14) 2_575 . . . ?
C33 C31 C32 C29 -177.1(7) 2_575 . . . ?
N6 C31 C32 C29 0.1(17) 2_575 . . . ?
C28 C29 C32 C31 10.5(11) . . . . ?
C30 C29 C32 C31 -170.6(7) . . . . ?
C28 C29 C32 C33 -169.5(7) . . . . ?
C30 C29 C32 C33 9.5(12) . . . . ?
C31 C32 C33 N3 177.1(12) . . . . ?
C29 C32 C33 N3 -3.0(16) . . . . ?
C31 C32 C33 C31 -2.8(12) . . . 2_575 ?
C29 C32 C33 C31 177.1(7) . . . 2_575 ?
S2 N3 C33 C32 176.5(8) . . . . ?
S2 N3 C33 C31 -3.6(16) . . . 2_575 ?
Tb2 O18 C34 N4 -132.7(8) . . . . ?
C36 N4 C34 O18 -0.7(15) . . . . ?
C35 N4 C34 O18 180.0(9) . . . . ?
Tb1 O17 C38 N5 169.9(8) . . . . ?
C37 N5 C38 O17 -1.5(17) . . . . ?
C39 N5 C38 O17 149.1(10) . . . . ?

_refine_diff_density_max         4.264
_refine_diff_density_min         -3.842
_refine_diff_density_rms         0.186

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2126108'
loop_
_audit_author_name
_audit_author_address
'Yu Li'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H30 N6 O32 S3 Tb4'
_chemical_formula_weight         2150.82

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.9806(9)
_cell_length_b                   11.2912(11)
_cell_length_c                   15.8685(13)
_cell_angle_alpha                104.446(3)
_cell_angle_beta                 109.909(2)
_cell_angle_gamma                90.567(3)
_cell_volume                     1781.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.8485
_cell_measurement_theta_max      27.932

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20932
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6224
_reflns_number_gt                5315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+28.9958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6224
_refine_ls_number_parameters     516
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
O12 O 0.1310(9) 0.7251(10) -0.3922(6) 0.0641(12) Uani 1 1 d . U . . .
N4 N 0.5898(19) 1.0446(19) 0.1954(14) 0.048(5) Uani 0.5 1 d . . P . .
Tb1 Tb 0.00405(4) 0.35132(6) -0.44808(3) 0.0402(2) Uani 1 1 d . . . . .
Tb2 Tb -0.17316(4) 0.36755(5) -0.16631(3) 0.03126(17) Uani 1 1 d . . . . .
S1 S 0.1391(3) 0.0919(3) 0.0987(2) 0.0483(8) Uani 1 1 d . . . . .
S2 S 0.4844(7) 0.9627(6) 0.2140(5) 0.0538(16) Uani 0.5 1 d . U P . .
O1 O 0.0995(9) 0.3435(10) -0.3012(6) 0.0670(10) Uani 1 1 d . U . . .
O2 O 0.0136(9) 0.3392(10) -0.1968(6) 0.0628(10) Uani 1 1 d . U . . .
O3 O 0.5895(7) 0.3125(9) -0.2190(5) 0.0548(17) Uani 1 1 d . U . . .
O4 O 0.6935(7) 0.4071(9) -0.0749(5) 0.0545(17) Uani 1 1 d . U . . .
O5 O 0.1513(8) 0.2469(11) 0.4830(6) 0.071(2) Uani 1 1 d . U . . .
O6 O 0.2314(8) 0.4221(11) 0.5878(6) 0.071(2) Uani 1 1 d . U . . .
O7 O 0.7417(7) 0.3992(10) 0.6906(5) 0.0559(18) Uani 1 1 d . U . . .
O8 O 0.8149(7) 0.3721(10) 0.5765(5) 0.0562(18) Uani 1 1 d . U . . .
O9 O -0.0853(8) 0.5633(10) -0.1096(6) 0.0590(11) Uani 1 1 d . U . . .
O10 O 0.0552(8) 0.6710(9) 0.0250(6) 0.0568(12) Uani 1 1 d . U . . .
O11 O 0.0090(9) 0.5638(10) -0.4052(6) 0.0651(11) Uani 1 1 d . U . . .
N1 N 0.2046(8) 0.1583(9) 0.0437(6) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.2330(9) 0.1530(9) 0.2044(6) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.3872(19) 0.9090(18) 0.1090(13) 0.043(4) Uani 0.5 1 d . U P . .
C1 C 0.1067(9) 0.3388(11) -0.2229(6) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.5911(9) 0.3571(10) -0.1377(7) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.3490(9) 0.3385(10) -0.1816(7) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.339154 0.340925 -0.241663 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2404(9) 0.3306(10) -0.1563(6) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2552(9) 0.3202(9) -0.0681(6) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.181993 0.313960 -0.051996 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3778(10) 0.3188(12) -0.0036(7) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.4848(9) 0.3347(10) -0.0275(7) 0.031(2) Uani 1 1 d . . . . .
H7 H 0.567769 0.340302 0.016463 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4713(9) 0.3426(10) -0.1168(7) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.3941(8) 0.3097(9) 0.0900(6) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.3068(9) 0.2341(9) 0.1079(6) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.3230(9) 0.2309(11) 0.2005(7) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.4300(9) 0.3018(12) 0.2783(7) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.5154(9) 0.3676(11) 0.2575(7) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.588367 0.412373 0.305756 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4975(9) 0.3704(11) 0.1651(7) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.560051 0.416300 0.155666 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4475(10) 0.3126(12) 0.3762(7) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.3400(10) 0.3094(14) 0.4047(7) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.256051 0.292059 0.360838 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3594(10) 0.3320(14) 0.4984(7) 0.050(3) Uani 1 1 d . . . . .
C18 C 0.2415(10) 0.3340(15) 0.5253(8) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.4829(10) 0.3565(13) 0.5653(7) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.494551 0.373473 0.628139 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5890(10) 0.3554(13) 0.5369(7) 0.043(3) Uani 1 1 d . . . . .
O1W O -0.0489(10) 0.1462(11) -0.4572(7) 0.0733(13) Uani 1 1 d . U . . .
H1WA H 0.018708 0.105896 -0.451048 0.110 Uiso 1 1 d R U . . .
H1WB H -0.101504 0.109972 -0.512687 0.110 Uiso 1 1 d R U . . .
O4W O 0.1461(10) 0.0187(11) -0.3266(7) 0.0729(12) Uani 1 1 d . U . A -1
O3W O 0.0510(19) 0.0505(19) 0.8328(15) 0.162(7) Uani 1 1 d . . . . .
C21 C 0.5713(10) 0.3329(13) 0.4430(7) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.643543 0.331420 0.424892 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7249(10) 0.3780(12) 0.6072(7) 0.042(3) Uani 1 1 d . . . . .
C23 C 0.0152(9) 0.6373(10) -0.0614(6) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.0863(10) 0.6585(12) -0.3547(7) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.1212(10) 0.6944(10) -0.2522(7) 0.036(2) Uani 1 1 d . . . . .
C26 C 0.2265(10) 0.7817(11) -0.2016(7) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.272222 0.812708 -0.232469 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2655(10) 0.8241(10) -0.1052(7) 0.033(2) Uani 1 1 d . . . . .
C28 C 0.1909(9) 0.7780(9) -0.0622(6) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.211958 0.808488 0.001719 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0867(9) 0.6883(9) -0.1119(6) 0.026(2) Uani 1 1 d . . . . .
C30 C 0.0510(10) 0.6455(10) -0.2083(6) 0.034(2) Uani 1 1 d . . . . .
H30 H -0.018618 0.585245 -0.242603 0.040 Uiso 1 1 calc R U . . .
O2W O -0.1849(10) 0.1552(10) -0.2164(7) 0.0694(15) Uani 1 1 d . U . . .
H2WA H -0.106565 0.129307 -0.199850 0.104 Uiso 1 1 d R U . . .
H2WB H -0.246281 0.127692 -0.270712 0.104 Uiso 1 1 d R U . . .
C31 C 0.4375(11) 0.9464(10) 0.0450(8) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.3804(9) 0.9163(9) -0.0518(7) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.4472(11) 0.9706(11) -0.0959(8) 0.041(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O12 C24 1.256(14) . ?
O12 Tb1 2.385(9) 2_564 ?
N4 C33 1.45(2) 2_675 ?
N4 S2 1.62(2) . ?
Tb1 O1 2.231(9) . ?
Tb1 O8 2.244(7) 1_454 ?
Tb1 O11 2.320(11) . ?
Tb1 O1W 2.339(11) . ?
Tb1 O5 2.407(9) 1_554 ?
Tb1 O6 2.441(8) 1_554 ?
Tb1 O11 2.692(9) 2_564 ?
Tb1 C18 2.781(11) 1_554 ?
Tb1 C24 2.916(10) 2_564 ?
Tb2 O9 2.237(10) . ?
Tb2 O7 2.263(7) 1_454 ?
Tb2 O2 2.270(9) . ?
Tb2 O2W 2.317(11) . ?
Tb2 O10 2.327(8) 2_565 ?
Tb2 O4 2.364(7) 1_455 ?
Tb2 O3 2.470(7) 1_455 ?
Tb2 C2 2.782(9) 1_455 ?
S1 N2 1.607(9) . ?
S1 N1 1.608(9) . ?
S2 N3 1.60(2) . ?
O1 C1 1.233(12) . ?
O2 C1 1.227(12) . ?
O3 C2 1.256(12) . ?
O4 C2 1.233(13) . ?
O5 C18 1.264(16) . ?
O6 C18 1.253(16) . ?
O7 C22 1.233(12) . ?
O8 C22 1.237(12) . ?
O9 C23 1.260(12) . ?
O10 C23 1.242(12) . ?
O11 C24 1.264(14) . ?
N1 C10 1.340(13) . ?
N2 C11 1.343(13) . ?
N3 C31 1.45(2) . ?
C1 C4 1.508(13) . ?
C2 C8 1.478(13) . ?
C3 C8 1.377(14) . ?
C3 C4 1.390(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(12) . ?
C5 C6 1.390(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(13) . ?
C6 C9 1.463(13) . ?
C7 C8 1.399(13) . ?
C7 H7 0.9300 . ?
C9 C14 1.354(14) . ?
C9 C10 1.422(13) . ?
C10 C11 1.428(13) . ?
C11 C12 1.431(14) . ?
C12 C13 1.364(15) . ?
C12 C15 1.471(13) . ?
C13 C14 1.420(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C21 1.384(14) . ?
C15 C16 1.403(14) . ?
C16 C17 1.383(15) . ?
C16 H16 0.9300 . ?
C17 C19 1.382(14) . ?
C17 C18 1.494(14) . ?
C19 C20 1.383(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(14) . ?
C20 C22 1.501(14) . ?
O1W H1WA 0.8647 . ?
O1W H1WB 0.8640 . ?
C21 H21 0.9300 . ?
C23 C29 1.496(12) . ?
C24 C25 1.483(14) . ?
C25 C26 1.380(14) . ?
C25 C30 1.391(13) . ?
C26 C27 1.391(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(13) . ?
C27 C32 1.483(13) . ?
C28 C29 1.387(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(12) . ?
C30 H30 0.9300 . ?
O2W H2WA 0.8859 . ?
O2W H2WB 0.8715 . ?
C31 C32 1.396(15) . ?
C31 C33 1.427(15) 2_675 ?
C32 C33 1.399(15) . ?

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
C24 O12 Tb1 101.9(7) . 2_564 ?
C33 N4 S2 109.2(12) 2_675 . ?
O1 Tb1 O8 89.0(3) . 1_454 ?
O1 Tb1 O11 92.9(4) . . ?
O8 Tb1 O11 79.3(4) 1_454 . ?
O1 Tb1 O1W 77.4(4) . . ?
O8 Tb1 O1W 81.6(4) 1_454 . ?
O11 Tb1 O1W 158.7(3) . . ?
O1 Tb1 O12 155.7(4) . 2_564 ?
O8 Tb1 O12 84.5(3) 1_454 2_564 ?
O11 Tb1 O12 108.8(3) . 2_564 ?
O1W Tb1 O12 78.5(4) . 2_564 ?
O1 Tb1 O5 100.4(4) . 1_554 ?
O8 Tb1 O5 155.0(3) 1_454 1_554 ?
O11 Tb1 O5 122.8(3) . 1_554 ?
O1W Tb1 O5 78.1(4) . 1_554 ?
O12 Tb1 O5 77.4(3) 2_564 1_554 ?
O1 Tb1 O6 76.9(3) . 1_554 ?
O8 Tb1 O6 151.3(3) 1_454 1_554 ?
O11 Tb1 O6 76.6(4) . 1_554 ?
O1W Tb1 O6 118.6(4) . 1_554 ?
O12 Tb1 O6 118.0(3) 2_564 1_554 ?
O5 Tb1 O6 53.6(3) 1_554 1_554 ?
O1 Tb1 O11 152.6(3) . 2_564 ?
O8 Tb1 O11 108.8(3) 1_454 2_564 ?
O11 Tb1 O11 71.1(4) . 2_564 ?
O1W Tb1 O11 124.6(3) . 2_564 ?
O12 Tb1 O11 50.3(3) 2_564 2_564 ?
O5 Tb1 O11 72.3(3) 1_554 2_564 ?
O6 Tb1 O11 77.8(3) 1_554 2_564 ?
O1 Tb1 C18 90.4(3) . 1_554 ?
O8 Tb1 C18 178.0(4) 1_454 1_554 ?
O11 Tb1 C18 98.8(4) . 1_554 ?
O1W Tb1 C18 100.2(4) . 1_554 ?
O12 Tb1 C18 96.8(3) 2_564 1_554 ?
O5 Tb1 C18 27.0(4) 1_554 1_554 ?
O6 Tb1 C18 26.8(4) 1_554 1_554 ?
O11 Tb1 C18 71.1(3) 2_564 1_554 ?
O1 Tb1 C24 170.9(4) . 2_564 ?
O8 Tb1 C24 99.5(3) 1_454 2_564 ?
O11 Tb1 C24 92.1(4) . 2_564 ?
O1W Tb1 C24 100.3(3) . 2_564 ?
O12 Tb1 C24 24.9(3) 2_564 2_564 ?
O5 Tb1 C24 70.5(3) 1_554 2_564 ?
O6 Tb1 C24 96.8(3) 1_554 2_564 ?
O11 Tb1 C24 25.7(3) 2_564 2_564 ?
C18 Tb1 C24 81.3(3) 1_554 2_564 ?
O9 Tb2 O7 89.2(3) . 1_454 ?
O9 Tb2 O2 82.5(4) . . ?
O7 Tb2 O2 86.1(3) 1_454 . ?
O9 Tb2 O2W 159.0(3) . . ?
O7 Tb2 O2W 96.5(4) 1_454 . ?
O2 Tb2 O2W 77.7(4) . . ?
O9 Tb2 O10 89.9(3) . 2_565 ?
O7 Tb2 O10 170.7(3) 1_454 2_565 ?
O2 Tb2 O10 84.6(3) . 2_565 ?
O2W Tb2 O10 81.2(3) . 2_565 ?
O9 Tb2 O4 90.2(3) . 1_455 ?
O7 Tb2 O4 115.5(3) 1_454 1_455 ?
O2 Tb2 O4 157.2(3) . 1_455 ?
O2W Tb2 O4 105.3(3) . 1_455 ?
O10 Tb2 O4 73.8(3) 2_565 1_455 ?
O9 Tb2 O3 121.7(3) . 1_455 ?
O7 Tb2 O3 73.8(3) 1_454 1_455 ?
O2 Tb2 O3 147.4(3) . 1_455 ?
O2W Tb2 O3 79.3(3) . 1_455 ?
O10 Tb2 O3 114.3(3) 2_565 1_455 ?
O4 Tb2 O3 53.0(3) 1_455 1_455 ?
O9 Tb2 C2 107.5(3) . 1_455 ?
O7 Tb2 C2 95.5(3) 1_454 1_455 ?
O2 Tb2 C2 169.8(3) . 1_455 ?
O2W Tb2 C2 92.1(3) . 1_455 ?
O10 Tb2 C2 93.6(3) 2_565 1_455 ?
O4 Tb2 C2 26.1(3) 1_455 1_455 ?
O3 Tb2 C2 26.8(3) 1_455 1_455 ?
N2 S1 N1 100.8(5) . . ?
N3 S2 N4 98.8(10) . . ?
C1 O1 Tb1 157.3(8) . . ?
C1 O2 Tb2 168.2(9) . . ?
C2 O3 Tb2 90.6(6) . 1_655 ?
C2 O4 Tb2 96.2(6) . 1_655 ?
C18 O5 Tb1 93.2(8) . 1_556 ?
C18 O6 Tb1 91.9(7) . 1_556 ?
C22 O7 Tb2 154.1(9) . 1_656 ?
C22 O8 Tb1 166.7(7) . 1_656 ?
C23 O9 Tb2 147.2(8) . . ?
C23 O10 Tb2 148.7(9) . 2_565 ?
C24 O11 Tb1 140.5(9) . . ?
C24 O11 Tb1 87.1(7) . 2_564 ?
Tb1 O11 Tb1 108.9(4) . 2_564 ?
C10 N1 S1 106.8(7) . . ?
C11 N2 S1 106.3(7) . . ?
C31 N3 S2 110.7(13) . . ?
O2 C1 O1 124.6(10) . . ?
O2 C1 C4 118.9(8) . . ?
O1 C1 C4 116.5(9) . . ?
O4 C2 O3 120.2(9) . . ?
O4 C2 C8 120.2(9) . . ?
O3 C2 C8 119.6(9) . . ?
O4 C2 Tb2 57.6(5) . 1_655 ?
O3 C2 Tb2 62.6(5) . 1_655 ?
C8 C2 Tb2 174.1(7) . 1_655 ?
C8 C3 C4 119.4(9) . . ?
C8 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.0(9) . . ?
C5 C4 C1 119.7(8) . . ?
C3 C4 C1 120.3(8) . . ?
C4 C5 C6 121.0(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.2(9) . . ?
C7 C6 C9 120.4(9) . . ?
C5 C6 C9 121.2(8) . . ?
C6 C7 C8 121.3(9) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 119.8(9) . . ?
C3 C8 C2 122.2(8) . . ?
C7 C8 C2 118.0(8) . . ?
C14 C9 C10 115.6(8) . . ?
C14 C9 C6 121.4(9) . . ?
C10 C9 C6 122.9(9) . . ?
N1 C10 C9 125.9(8) . . ?
N1 C10 C11 112.7(9) . . ?
C9 C10 C11 121.4(8) . . ?
N2 C11 C10 113.4(9) . . ?
N2 C11 C12 125.7(9) . . ?
C10 C11 C12 120.9(9) . . ?
C13 C12 C11 115.7(9) . . ?
C13 C12 C15 119.8(10) . . ?
C11 C12 C15 124.4(9) . . ?
C12 C13 C14 122.7(9) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 123.5(9) . . ?
C9 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C21 C15 C16 118.6(9) . . ?
C21 C15 C12 120.2(9) . . ?
C16 C15 C12 121.2(9) . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C19 C17 C16 121.6(10) . . ?
C19 C17 C18 120.8(9) . . ?
C16 C17 C18 117.6(9) . . ?
O6 C18 O5 120.5(10) . . ?
O6 C18 C17 120.3(12) . . ?
O5 C18 C17 119.1(12) . . ?
O6 C18 Tb1 61.3(6) . 1_556 ?
O5 C18 Tb1 59.8(6) . 1_556 ?
C17 C18 Tb1 171.2(8) . 1_556 ?
C17 C19 C20 118.6(9) . . ?
C17 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 120.6(9) . . ?
C19 C20 C22 120.3(9) . . ?
C21 C20 C22 119.1(9) . . ?
Tb1 O1W H1WA 110.8 . . ?
Tb1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 103.6 . . ?
C15 C21 C20 120.8(9) . . ?
C15 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
O7 C22 O8 123.6(10) . . ?
O7 C22 C20 119.6(9) . . ?
O8 C22 C20 116.8(9) . . ?
O10 C23 O9 123.1(9) . . ?
O10 C23 C29 119.3(8) . . ?
O9 C23 C29 117.6(8) . . ?
O12 C24 O11 119.3(10) . . ?
O12 C24 C25 119.6(10) . . ?
O11 C24 C25 121.0(10) . . ?
O12 C24 Tb1 53.2(6) . 2_564 ?
O11 C24 Tb1 67.2(6) . 2_564 ?
C25 C24 Tb1 165.8(10) . 2_564 ?
C26 C25 C30 120.9(9) . . ?
C26 C25 C24 116.5(9) . . ?
C30 C25 C24 122.5(9) . . ?
C25 C26 C27 121.2(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 117.3(9) . . ?
C26 C27 C32 120.5(9) . . ?
C28 C27 C32 122.2(9) . . ?
C29 C28 C27 122.0(9) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.5(8) . . ?
C28 C29 C23 119.6(8) . . ?
C30 C29 C23 120.9(8) . . ?
C25 C30 C29 118.9(9) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
Tb2 O2W H2WA 111.3 . . ?
Tb2 O2W H2WB 110.4 . . ?
H2WA O2W H2WB 125.1 . . ?
C32 C31 C33 122.8(10) . 2_675 ?
C32 C31 N3 127.1(12) . . ?
C33 C31 N3 109.9(12) 2_675 . ?
C31 C32 C33 114.9(9) . . ?
C31 C32 C27 122.9(9) . . ?
C33 C32 C27 121.9(9) . . ?
C32 C33 C31 122.2(10) . 2_675 ?
C32 C33 N4 126.6(11) . 2_675 ?
C31 C33 N4 111.1(12) 2_675 2_675 ?

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
C33 N4 S2 N3 -2.1(16) 2_675 . . . ?
N2 S1 N1 C10 0.0(9) . . . . ?
N1 S1 N2 C11 -0.1(9) . . . . ?
N4 S2 N3 C31 4.4(16) . . . . ?
Tb2 O2 C1 O1 -37(5) . . . . ?
Tb2 O2 C1 C4 143(4) . . . . ?
Tb1 O1 C1 O2 -2(3) . . . . ?
Tb1 O1 C1 C4 177.4(19) . . . . ?
Tb2 O4 C2 O3 -2.7(12) 1_655 . . . ?
Tb2 O4 C2 C8 173.6(9) 1_655 . . . ?
Tb2 O3 C2 O4 2.6(12) 1_655 . . . ?
Tb2 O3 C2 C8 -173.8(9) 1_655 . . . ?
C8 C3 C4 C5 -3.6(16) . . . . ?
C8 C3 C4 C1 173.8(10) . . . . ?
O2 C1 C4 C5 1.9(17) . . . . ?
O1 C1 C4 C5 -177.5(11) . . . . ?
O2 C1 C4 C3 -175.6(11) . . . . ?
O1 C1 C4 C3 5.1(17) . . . . ?
C3 C4 C5 C6 0.8(17) . . . . ?
C1 C4 C5 C6 -176.7(10) . . . . ?
C4 C5 C6 C7 3.4(17) . . . . ?
C4 C5 C6 C9 179.0(10) . . . . ?
C5 C6 C7 C8 -4.9(18) . . . . ?
C9 C6 C7 C8 179.5(10) . . . . ?
C4 C3 C8 C7 2.2(17) . . . . ?
C4 C3 C8 C2 -177.0(10) . . . . ?
C6 C7 C8 C3 2.1(17) . . . . ?
C6 C7 C8 C2 -178.7(11) . . . . ?
O4 C2 C8 C3 151.6(11) . . . . ?
O3 C2 C8 C3 -32.0(17) . . . . ?
O4 C2 C8 C7 -27.6(16) . . . . ?
O3 C2 C8 C7 148.8(11) . . . . ?
C7 C6 C9 C14 31.7(17) . . . . ?
C5 C6 C9 C14 -143.8(11) . . . . ?
C7 C6 C9 C10 -145.8(11) . . . . ?
C5 C6 C9 C10 38.7(16) . . . . ?
S1 N1 C10 C9 178.9(8) . . . . ?
S1 N1 C10 C11 0.0(11) . . . . ?
C14 C9 C10 N1 -174.1(10) . . . . ?
C6 C9 C10 N1 3.5(16) . . . . ?
C14 C9 C10 C11 4.7(15) . . . . ?
C6 C9 C10 C11 -177.7(10) . . . . ?
S1 N2 C11 C10 0.1(12) . . . . ?
S1 N2 C11 C12 -177.2(10) . . . . ?
N1 C10 C11 N2 0.0(14) . . . . ?
C9 C10 C11 N2 -179.0(10) . . . . ?
N1 C10 C11 C12 177.4(10) . . . . ?
C9 C10 C11 C12 -1.6(16) . . . . ?
N2 C11 C12 C13 175.0(11) . . . . ?
C10 C11 C12 C13 -2.1(16) . . . . ?
N2 C11 C12 C15 -8.7(19) . . . . ?
C10 C11 C12 C15 174.2(11) . . . . ?
C11 C12 C13 C14 2.6(17) . . . . ?
C15 C12 C13 C14 -173.9(11) . . . . ?
C10 C9 C14 C13 -4.4(16) . . . . ?
C6 C9 C14 C13 178.0(10) . . . . ?
C12 C13 C14 C9 0.8(18) . . . . ?
C13 C12 C15 C21 -32.8(19) . . . . ?
C11 C12 C15 C21 151.0(13) . . . . ?
C13 C12 C15 C16 143.8(13) . . . . ?
C11 C12 C15 C16 -32(2) . . . . ?
C21 C15 C16 C17 3(2) . . . . ?
C12 C15 C16 C17 -173.5(13) . . . . ?
C15 C16 C17 C19 -1(2) . . . . ?
C15 C16 C17 C18 176.8(14) . . . . ?
Tb1 O6 C18 O5 -8.5(14) 1_556 . . . ?
Tb1 O6 C18 C17 170.1(11) 1_556 . . . ?
Tb1 O5 C18 O6 8.7(14) 1_556 . . . ?
Tb1 O5 C18 C17 -169.9(10) 1_556 . . . ?
C19 C17 C18 O6 48(2) . . . . ?
C16 C17 C18 O6 -129.8(15) . . . . ?
C19 C17 C18 O5 -133.6(15) . . . . ?
C16 C17 C18 O5 49(2) . . . . ?
C16 C17 C19 C20 -1(2) . . . . ?
C18 C17 C19 C20 -179.1(14) . . . . ?
C17 C19 C20 C21 2(2) . . . . ?
C17 C19 C20 C22 -178.3(13) . . . . ?
C16 C15 C21 C20 -3(2) . . . . ?
C12 C15 C21 C20 173.6(13) . . . . ?
C19 C20 C21 C15 1(2) . . . . ?
C22 C20 C21 C15 -179.4(13) . . . . ?
Tb2 O7 C22 O8 -52(3) 1_656 . . . ?
Tb2 O7 C22 C20 126.8(15) 1_656 . . . ?
Tb1 O8 C22 O7 24(5) 1_656 . . . ?
Tb1 O8 C22 C20 -155(4) 1_656 . . . ?
C19 C20 C22 O7 -1(2) . . . . ?
C21 C20 C22 O7 179.3(13) . . . . ?
C19 C20 C22 O8 178.0(13) . . . . ?
C21 C20 C22 O8 -2(2) . . . . ?
Tb2 O10 C23 O9 82.9(17) 2_565 . . . ?
Tb2 O10 C23 C29 -98.6(15) 2_565 . . . ?
Tb2 O9 C23 O10 -80.1(17) . . . . ?
Tb2 O9 C23 C29 101.4(13) . . . . ?
Tb1 O12 C24 O11 12.6(15) 2_564 . . . ?
Tb1 O12 C24 C25 -165.3(10) 2_564 . . . ?
Tb1 O11 C24 O12 105.7(15) . . . . ?
Tb1 O11 C24 O12 -10.9(13) 2_564 . . . ?
Tb1 O11 C24 C25 -76.3(16) . . . . ?
Tb1 O11 C24 C25 167.0(11) 2_564 . . . ?
Tb1 O11 C24 Tb1 116.7(11) . . . 2_564 ?
O12 C24 C25 C26 -16.0(18) . . . . ?
O11 C24 C25 C26 166.1(12) . . . . ?
Tb1 C24 C25 C26 -72(3) 2_564 . . . ?
O12 C24 C25 C30 162.7(12) . . . . ?
O11 C24 C25 C30 -15(2) . . . . ?
Tb1 C24 C25 C30 107(3) 2_564 . . . ?
C30 C25 C26 C27 -0.3(19) . . . . ?
C24 C25 C26 C27 178.4(11) . . . . ?
C25 C26 C27 C28 -2.2(17) . . . . ?
C25 C26 C27 C32 178.9(11) . . . . ?
C26 C27 C28 C29 3.7(16) . . . . ?
C32 C27 C28 C29 -177.4(10) . . . . ?
C27 C28 C29 C30 -2.6(16) . . . . ?
C27 C28 C29 C23 176.5(10) . . . . ?
O10 C23 C29 C28 -4.2(16) . . . . ?
O9 C23 C29 C28 174.4(10) . . . . ?
O10 C23 C29 C30 174.9(11) . . . . ?
O9 C23 C29 C30 -6.6(16) . . . . ?
C26 C25 C30 C29 1.6(18) . . . . ?
C24 C25 C30 C29 -177.1(11) . . . . ?
C28 C29 C30 C25 -0.1(16) . . . . ?
C23 C29 C30 C25 -179.2(10) . . . . ?
S2 N3 C31 C32 179.3(11) . . . . ?
S2 N3 C31 C33 -5.3(17) . . . 2_675 ?
C33 C31 C32 C33 1.9(18) 2_675 . . . ?
N3 C31 C32 C33 176.7(14) . . . . ?
C33 C31 C32 C27 175.9(10) 2_675 . . . ?
N3 C31 C32 C27 -9(2) . . . . ?
C26 C27 C32 C31 -168.6(11) . . . . ?
C28 C27 C32 C31 12.6(17) . . . . ?
C26 C27 C32 C33 5.0(17) . . . . ?
C28 C27 C32 C33 -173.8(11) . . . . ?
C31 C32 C33 C31 -1.9(18) . . . 2_675 ?
C27 C32 C33 C31 -176.0(10) . . . 2_675 ?
C31 C32 C33 N4 179.9(15) . . . 2_675 ?
C27 C32 C33 N4 6(2) . . . 2_675 ?

_refine_diff_density_max         2.590
_refine_diff_density_min         -4.573
_refine_diff_density_rms         0.205



