# 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_Gd(1)
_audit_block_doi                 10.5517/ccdc.csd.cc26zcm6
_database_code_depnum_ccdc_archive 'CCDC 2054978'
loop_
_audit_author_name
_audit_author_address
'Shunlin Zhang'
;Nanjing Tech
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C28H12GdO14S2,2(C2H8N),H3O
_chemical_formula_sum            'C32 H31 Gd N2 O15 S2'
_chemical_formula_weight         904.96

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

_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+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   14.1306(15)
_cell_length_b                   17.0415(18)
_cell_length_c                   22.636(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5450.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9654
_cell_measurement_theta_min      2.5981
_cell_measurement_theta_max      25.8097

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.341
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.875
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36891
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4822
_reflns_number_gt                3331
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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)+(0.1724P)²+3.8445P] 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         4822
_refine_ls_number_parameters     323
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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
Gd1 Gd 0.39845(2) 0.250000 0.750000 0.0331(3) Uani 1 2 d S T P . .
S1 S 0.1384(7) 0.4018(5) 0.3898(4) 0.116(2) Uani 0.3333 1 d D U P A 1
S1A S 0.3931(5) 0.5578(6) 0.5086(4) 0.103(2) Uani 0.3333 1 d D U P B 2
S1B S 0.3977(7) 0.5043(8) 0.4794(6) 0.135(4) Uani 0.3333 1 d D U P B 3
O4 O 0.0058(3) 0.6403(3) 0.27713(18) 0.0603(11) Uani 1 1 d . . . . .
O3 O 0.0163(4) 0.7475(2) 0.3305(3) 0.0620(15) Uani 1 1 d . . . . .
O2 O 0.1991(3) 0.3236(3) 0.68969(18) 0.0566(11) Uani 1 1 d . . . . .
O1 O 0.3529(3) 0.3499(2) 0.67998(17) 0.0573(11) Uani 1 1 d . . . . .
O5 O 0.1267(14) 0.3918(13) 0.3256(6) 0.128(7) Uani 0.3333 1 d D U P A 1
O5A O 0.3940(14) 0.5427(15) 0.4449(7) 0.122(8) Uani 0.3333 1 d D U P B 2
O5B O 0.373(3) 0.5866(14) 0.465(2) 0.29(3) Uani 0.3333 1 d D U P B 3
O6 O 0.2268(14) 0.363(2) 0.4107(12) 0.211(15) Uani 0.3333 1 d D U P A 1
O6A O 0.4808(13) 0.5342(13) 0.5389(9) 0.134(7) Uani 0.3333 1 d D U P B 2
O6B O 0.378(2) 0.4500(19) 0.4314(16) 0.262(19) Uani 0.3333 1 d D U P B 3
O7 O 0.0556(14) 0.3703(18) 0.4223(10) 0.199(11) Uani 0.3333 1 d D U P A 1
O7A O 0.3664(18) 0.6397(11) 0.5224(11) 0.172(10) Uani 0.3333 1 d D U P B 2
O7B O 0.500000 0.500000 0.500000 0.275(17) Uani 0.6667 2 d DS U P B 3
O1W O 0.101(3) 0.225(3) 0.518(2) 0.161(13) Uani 0.233(14) 1 d . U P C 1
H1WA H 0.088551 0.268323 0.500749 0.193 Uiso 0.233(14) 1 d R U P C 1
H1WB H 0.143012 0.201373 0.498149 0.193 Uiso 0.233(14) 1 d R U P C 1
H1WC H 0.051401 0.197433 0.520369 0.193 Uiso 0.233(14) 1 d R U P C 1
O1WA O 0.248(2) 0.336(3) 0.280(2) 0.185(14) Uani 0.267(14) 1 d . U P C 2
H1WF H 0.252904 0.289405 0.267609 0.222 Uiso 0.267(14) 1 d R U P C 2
H1WE H 0.300874 0.357775 0.271659 0.222 Uiso 0.267(14) 1 d R U P C 2
H1WD H 0.235914 0.333015 0.316599 0.222 Uiso 0.267(14) 1 d R U P C 2
N1 N 0.0728(7) 0.5859(5) 0.1635(4) 0.119(3) Uani 1 1 d D U . . .
H1A H 0.040710 0.624930 0.180206 0.143 Uiso 1 1 d R U . . .
H1B H 0.071250 0.592730 0.124255 0.143 Uiso 1 1 d R U . . .
C14 C 0.0352(4) 0.6764(4) 0.3215(3) 0.0572(16) Uani 1 1 d . . . . .
C11 C 0.0884(4) 0.6321(5) 0.3688(3) 0.0602(17) Uani 1 1 d . . . . .
C10 C 0.0958(5) 0.5516(6) 0.3638(4) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.073942 0.526039 0.330184 0.095 Uiso 1 1 calc R U . . .
C9 C 0.1369(6) 0.5088(5) 0.4103(3) 0.084(2) Uani 1 1 d . . . . .
C8 C 0.1692(5) 0.5476(5) 0.4610(3) 0.079(2) Uani 1 1 d . . . . .
C13 C 0.1675(6) 0.6276(5) 0.4628(4) 0.088(2) Uani 1 1 d . U . . .
H13 H 0.195291 0.654349 0.494101 0.106 Uiso 1 1 calc R U . . .
C12 C 0.1247(5) 0.6682(5) 0.4180(3) 0.081(2) Uani 1 1 d . U . . .
H12 H 0.120002 0.722444 0.421094 0.097 Uiso 1 1 calc R U . . .
C5 C 0.2024(6) 0.4982(6) 0.5138(4) 0.079(2) Uani 1 1 d . U . . .
C4 C 0.2929(5) 0.4912(6) 0.5321(4) 0.084(3) Uani 1 1 d . . . . .
C3 C 0.3132(5) 0.4471(5) 0.5802(3) 0.080(2) Uani 1 1 d . . . . .
H3 H 0.376104 0.442704 0.591904 0.096 Uiso 1 1 calc R U . . .
C2 C 0.2451(3) 0.4083(5) 0.6129(3) 0.0504(17) Uani 1 1 d . . . . .
C7 C 0.1540(5) 0.4177(6) 0.5947(4) 0.099(3) Uani 1 1 d . U . . .
H7 H 0.104970 0.395385 0.616433 0.119 Uiso 1 1 calc R U . . .
C6 C 0.1341(6) 0.4599(6) 0.5446(4) 0.097(3) Uani 1 1 d . U . . .
H6 H 0.071895 0.462273 0.531271 0.117 Uiso 1 1 calc R U . . .
C1 C 0.2676(5) 0.3575(4) 0.6643(3) 0.0482(16) Uani 1 1 d . . . . .
C15 C 0.0263(12) 0.5142(9) 0.1853(9) 0.243(7) Uani 1 1 d D U . . .
H15A H 0.070978 0.483578 0.207474 0.365 Uiso 1 1 calc R U . . .
H15B H 0.003634 0.484076 0.152439 0.365 Uiso 1 1 calc R U . . .
H15C H -0.025882 0.528273 0.210315 0.365 Uiso 1 1 calc R U . . .
C16 C 0.1707(9) 0.5932(10) 0.1851(8) 0.228(7) Uani 1 1 d D U . . .
H16A H 0.186332 0.548222 0.208659 0.341 Uiso 1 1 calc R U . . .
H16B H 0.176421 0.639846 0.208614 0.341 Uiso 1 1 calc R U . . .
H16C H 0.213097 0.596343 0.152049 0.341 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
Gd1 O2 2.311(4) 2 ?
Gd1 O2 2.311(4) 3_556 ?
Gd1 O1 2.413(4) 4_556 ?
Gd1 O1 2.413(4) . ?
Gd1 O3 2.468(5) 7_666 ?
Gd1 O3 2.468(5) 6_656 ?
Gd1 O4 2.485(4) 7_666 ?
Gd1 O4 2.485(4) 6_656 ?
Gd1 C14 2.815(6) 7_666 ?
Gd1 C14 2.815(6) 6_656 ?
S1 O5 1.471(13) . ?
S1 O7 1.483(15) . ?
S1 O6 1.488(16) . ?
S1 C9 1.881(13) . ?
S1A O5A 1.466(14) . ?
S1A O6A 1.473(14) . ?
S1A O7A 1.478(15) . ?
S1A C4 1.891(11) . ?
S1B O6B 1.453(16) . ?
S1B O5B 1.481(16) . ?
S1B O7B 1.520(10) . ?
S1B C4 1.915(13) . ?
O4 C14 1.248(8) . ?
O3 C14 1.257(7) . ?
O2 C1 1.265(8) . ?
O1 C1 1.263(8) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8502 . ?
O1W H1WC 0.8503 . ?
O1WA O1WA 1.34(10) 3 ?
O1WA H1WF 0.8500 . ?
O1WA H1WE 0.8501 . ?
O1WA H1WD 0.8567 . ?
N1 C16 1.471(9) . ?
N1 C15 1.472(9) . ?
N1 H1A 0.8888 . ?
N1 H1B 0.8972 . ?
C14 C11 1.511(8) . ?
C11 C12 1.372(10) . ?
C11 C10 1.381(12) . ?
C10 C9 1.405(10) . ?
C10 H10 0.9300 . ?
C9 C8 1.402(12) . ?
C8 C13 1.365(12) . ?
C8 C5 1.534(10) . ?
C13 C12 1.367(10) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C5 C4 1.349(12) . ?
C5 C6 1.359(12) . ?
C4 C3 1.356(10) . ?
C3 C2 1.381(9) . ?
C3 H3 0.9300 . ?
C2 C7 1.361(9) . ?
C2 C1 1.486(10) . ?
C7 C6 1.373(11) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O2 Gd1 O2 106.7(2) 2 3_556 ?
O2 Gd1 O1 81.13(16) 2 4_556 ?
O2 Gd1 O1 80.57(15) 3_556 4_556 ?
O2 Gd1 O1 80.57(15) 2 . ?
O2 Gd1 O1 81.13(16) 3_556 . ?
O1 Gd1 O1 149.1(2) 4_556 . ?
O2 Gd1 O3 147.97(14) 2 7_666 ?
O2 Gd1 O3 87.54(16) 3_556 7_666 ?
O1 Gd1 O3 72.98(16) 4_556 7_666 ?
O1 Gd1 O3 130.72(15) . 7_666 ?
O2 Gd1 O3 87.54(16) 2 6_656 ?
O2 Gd1 O3 147.97(15) 3_556 6_656 ?
O1 Gd1 O3 130.72(14) 4_556 6_656 ?
O1 Gd1 O3 72.98(16) . 6_656 ?
O3 Gd1 O3 95.2(3) 7_666 6_656 ?
O2 Gd1 O4 156.78(15) 2 7_666 ?
O2 Gd1 O4 79.03(15) 3_556 7_666 ?
O1 Gd1 O4 122.08(14) 4_556 7_666 ?
O1 Gd1 O4 78.14(14) . 7_666 ?
O3 Gd1 O4 52.60(14) 7_666 7_666 ?
O3 Gd1 O4 77.49(15) 6_656 7_666 ?
O2 Gd1 O4 79.03(15) 2 6_656 ?
O2 Gd1 O4 156.78(15) 3_556 6_656 ?
O1 Gd1 O4 78.14(14) 4_556 6_656 ?
O1 Gd1 O4 122.08(14) . 6_656 ?
O3 Gd1 O4 77.49(15) 7_666 6_656 ?
O3 Gd1 O4 52.60(14) 6_656 6_656 ?
O4 Gd1 O4 104.7(2) 7_666 6_656 ?
O2 Gd1 C14 172.34(18) 2 7_666 ?
O2 Gd1 C14 80.09(17) 3_556 7_666 ?
O1 Gd1 C14 96.88(18) 4_556 7_666 ?
O1 Gd1 C14 104.24(18) . 7_666 ?
O3 Gd1 C14 26.51(16) 7_666 7_666 ?
O3 Gd1 C14 88.21(17) 6_656 7_666 ?
O4 Gd1 C14 26.30(17) 7_666 7_666 ?
O4 Gd1 C14 93.33(16) 6_656 7_666 ?
O2 Gd1 C14 80.09(17) 2 6_656 ?
O2 Gd1 C14 172.34(18) 3_556 6_656 ?
O1 Gd1 C14 104.25(18) 4_556 6_656 ?
O1 Gd1 C14 96.88(18) . 6_656 ?
O3 Gd1 C14 88.21(17) 7_666 6_656 ?
O3 Gd1 C14 26.51(16) 6_656 6_656 ?
O4 Gd1 C14 93.33(16) 7_666 6_656 ?
O4 Gd1 C14 26.30(17) 6_656 6_656 ?
C14 Gd1 C14 93.3(2) 7_666 6_656 ?
O5 S1 O7 111.1(11) . . ?
O5 S1 O6 110.9(12) . . ?
O7 S1 O6 110.2(12) . . ?
O5 S1 C9 110.8(10) . . ?
O7 S1 C9 102.7(14) . . ?
O6 S1 C9 111.0(17) . . ?
O5A S1A O6A 113.8(10) . . ?
O5A S1A O7A 112.1(10) . . ?
O6A S1A O7A 112.0(10) . . ?
O5A S1A C4 100.2(10) . . ?
O6A S1A C4 109.6(11) . . ?
O7A S1A C4 108.4(13) . . ?
O6B S1B O5B 113.3(14) . . ?
O6B S1B O7B 112.5(12) . . ?
O5B S1B O7B 109.5(12) . . ?
O6B S1B C4 104.0(19) . . ?
O5B S1B C4 94(2) . . ?
O7B S1B C4 122.6(8) . . ?
C14 O4 Gd1 91.8(4) . 6_566 ?
C14 O3 Gd1 92.3(4) . 6_566 ?
C1 O2 Gd1 166.5(5) . 2 ?
C1 O1 Gd1 120.7(4) . . ?
H1WA O1W H1WB 108.2 . . ?
H1WA O1W H1WC 109.7 . . ?
H1WB O1W H1WC 109.7 . . ?
O1WA O1WA H1WF 71.2 3 . ?
O1WA O1WA H1WE 75.6 3 . ?
H1WF O1WA H1WE 105.3 . . ?
O1WA O1WA H1WD 170.1 3 . ?
H1WF O1WA H1WD 105.3 . . ?
H1WE O1WA H1WD 114.3 . . ?
C16 N1 C15 112.2(8) . . ?
C16 N1 H1A 106.0 . . ?
C15 N1 H1A 104.5 . . ?
C16 N1 H1B 109.9 . . ?
C15 N1 H1B 115.4 . . ?
H1A N1 H1B 108.1 . . ?
O4 C14 O3 122.3(6) . . ?
O4 C14 C11 119.3(7) . . ?
O3 C14 C11 118.2(6) . . ?
O4 C14 Gd1 61.9(3) . 6_566 ?
O3 C14 Gd1 61.2(3) . 6_566 ?
C11 C14 Gd1 166.4(4) . 6_566 ?
C12 C11 C10 118.9(6) . . ?
C12 C11 C14 122.6(7) . . ?
C10 C11 C14 118.5(7) . . ?
C11 C10 C9 119.1(8) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C8 C9 C10 120.2(8) . . ?
C8 C9 S1 130.9(6) . . ?
C10 C9 S1 108.9(7) . . ?
C13 C8 C9 119.3(6) . . ?
C13 C8 C5 122.1(8) . . ?
C9 C8 C5 118.6(8) . . ?
C8 C13 C12 119.5(8) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C12 C11 122.7(8) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C4 C5 C6 118.2(7) . . ?
C4 C5 C8 125.3(7) . . ?
C6 C5 C8 116.5(7) . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 S1A 124.8(6) . . ?
C3 C4 S1A 113.6(6) . . ?
C5 C4 S1B 122.1(7) . . ?
C3 C4 S1B 113.6(7) . . ?
C4 C3 C2 123.2(6) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C7 C2 C3 116.2(6) . . ?
C7 C2 C1 120.5(6) . . ?
C3 C2 C1 123.3(5) . . ?
C2 C7 C6 120.3(8) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 C6 C7 122.1(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
O1 C1 O2 123.8(6) . . ?
O1 C1 C2 118.9(6) . . ?
O2 C1 C2 117.3(6) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Gd1 O4 C14 O3 -10.3(6) 6_566 . . . ?
Gd1 O4 C14 C11 164.5(5) 6_566 . . . ?
Gd1 O3 C14 O4 10.3(6) 6_566 . . . ?
Gd1 O3 C14 C11 -164.5(5) 6_566 . . . ?
O4 C14 C11 C12 178.4(6) . . . . ?
O3 C14 C11 C12 -6.6(9) . . . . ?
Gd1 C14 C11 C12 -90(2) 6_566 . . . ?
O4 C14 C11 C10 -5.5(9) . . . . ?
O3 C14 C11 C10 169.5(6) . . . . ?
Gd1 C14 C11 C10 86(2) 6_566 . . . ?
C12 C11 C10 C9 2.4(11) . . . . ?
C14 C11 C10 C9 -173.8(6) . . . . ?
C11 C10 C9 C8 0.5(11) . . . . ?
C11 C10 C9 S1 -179.1(6) . . . . ?
O5 S1 C9 C8 -161.0(11) . . . . ?
O7 S1 C9 C8 80.3(13) . . . . ?
O6 S1 C9 C8 -37.4(14) . . . . ?
O5 S1 C9 C10 18.5(11) . . . . ?
O7 S1 C9 C10 -100.2(11) . . . . ?
O6 S1 C9 C10 142.1(12) . . . . ?
C10 C9 C8 C13 -5.4(12) . . . . ?
S1 C9 C8 C13 174.0(8) . . . . ?
C10 C9 C8 C5 172.7(7) . . . . ?
S1 C9 C8 C5 -7.8(12) . . . . ?
C9 C8 C13 C12 7.4(12) . . . . ?
C5 C8 C13 C12 -170.6(8) . . . . ?
C8 C13 C12 C11 -4.6(13) . . . . ?
C10 C11 C12 C13 -0.4(12) . . . . ?
C14 C11 C12 C13 175.6(7) . . . . ?
C13 C8 C5 C4 -72.3(11) . . . . ?
C9 C8 C5 C4 109.7(10) . . . . ?
C13 C8 C5 C6 106.7(11) . . . . ?
C9 C8 C5 C6 -71.4(11) . . . . ?
C6 C5 C4 C3 -0.4(13) . . . . ?
C8 C5 C4 C3 178.5(10) . . . . ?
C6 C5 C4 S1A -163.9(10) . . . . ?
C8 C5 C4 S1A 15.0(13) . . . . ?
C6 C5 C4 S1B 154.6(11) . . . . ?
C8 C5 C4 S1B -26.5(13) . . . . ?
O5A S1A C4 C5 -62.0(13) . . . . ?
O6A S1A C4 C5 178.0(11) . . . . ?
O7A S1A C4 C5 55.5(13) . . . . ?
O5A S1A C4 C3 133.6(12) . . . . ?
O6A S1A C4 C3 13.6(13) . . . . ?
O7A S1A C4 C3 -108.9(12) . . . . ?
C5 C4 C3 C2 -0.5(15) . . . . ?
S1A C4 C3 C2 164.8(8) . . . . ?
S1B C4 C3 C2 -157.4(9) . . . . ?
C4 C3 C2 C7 -1.2(15) . . . . ?
C4 C3 C2 C1 177.6(9) . . . . ?
C3 C2 C7 C6 3.7(15) . . . . ?
C1 C2 C7 C6 -175.1(9) . . . . ?
C4 C5 C6 C7 3.0(15) . . . . ?
C8 C5 C6 C7 -176.0(10) . . . . ?
C2 C7 C6 C5 -4.8(16) . . . . ?
Gd1 O1 C1 O2 11.5(9) . . . . ?
Gd1 O1 C1 C2 -168.0(5) . . . . ?
Gd1 O2 C1 O1 0(2) 2 . . . ?
Gd1 O2 C1 C2 179.4(15) 2 . . . ?
C7 C2 C1 O1 179.9(8) . . . . ?
C3 C2 C1 O1 1.2(12) . . . . ?
C7 C2 C1 O2 0.4(12) . . . . ?
C3 C2 C1 O2 -178.3(8) . . . . ?

_refine_diff_density_max         2.156
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2054977'
loop_
_audit_author_name
_audit_author_address
'Shunlin Zhang'
;Nanjing Tech
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C28H12EuO14S2,2(C2H8N),H3O
_chemical_formula_sum            'C32 H31 Eu N2 O15 S2'
_chemical_formula_weight         899.67

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

_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+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   14.1306(15)
_cell_length_b                   17.0415(18)
_cell_length_c                   22.636(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5450.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9654
_cell_measurement_theta_min      2.5981
_cell_measurement_theta_max      25.8097

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.880
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36995
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4824
_reflns_number_gt                3087
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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)+(0.1766P)²+1.6000P] 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         4824
_refine_ls_number_parameters     321
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.2503
_refine_ls_wR_factor_gt          0.2249
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_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
Eu1 Eu 0.39861(3) 0.250000 0.750000 0.0318(3) Uani 1 2 d S T P B .
S1 S 0.1388(8) 0.4009(6) 0.3896(5) 0.136(3) Uani 0.394 1 d D U P A 1
S1A S 0.3928(6) 0.5579(6) 0.5090(4) 0.083(3) Uani 0.296 1 d D U P B 2
S1B S 0.3992(8) 0.5063(8) 0.4808(7) 0.130(4) Uani 0.31 1 d D U P C 3
O1 O 0.3529(4) 0.3499(3) 0.6800(2) 0.0547(13) Uani 1 1 d . . . . .
O2 O 0.1986(4) 0.3241(3) 0.6896(2) 0.0547(13) Uani 1 1 d . . . . .
O3 O 0.0171(4) 0.7471(3) 0.3306(3) 0.0620(17) Uani 1 1 d . . . . .
O4 O 0.0059(3) 0.6401(3) 0.2772(2) 0.0593(14) Uani 1 1 d . . . . .
O5 O 0.1246(15) 0.3874(14) 0.3275(7) 0.147(8) Uani 0.394 1 d D U P A 1
O6 O 0.2259(15) 0.366(2) 0.4102(12) 0.210(14) Uani 0.394 1 d D U P A 1
O7 O 0.0585(16) 0.372(2) 0.4233(11) 0.246(15) Uani 0.394 1 d D U P A 1
O5A O 0.392(2) 0.539(2) 0.4469(10) 0.162(6) Uani 0.296 1 d D U P B 2
O6A O 0.4807(17) 0.5364(17) 0.5375(13) 0.158(6) Uani 0.296 1 d D U P B 2
O7A O 0.368(2) 0.6381(13) 0.5205(14) 0.158(6) Uani 0.296 1 d D U P B 2
O5B O 0.383(2) 0.5888(12) 0.4654(17) 0.164(6) Uani 0.31 1 d D U P C 3
O6B O 0.3801(19) 0.4566(16) 0.4319(14) 0.167(6) Uani 0.31 1 d D U P C 3
O7B O 0.500000 0.500000 0.500000 0.173(6) Uani 0.62 2 d DS U P C 3
O1W O 0.091(2) 0.217(2) 0.5076(17) 0.165(6) Uani 0.303(12) 1 d . U P D 1
H1WA H 0.078664 0.259632 0.490194 0.198 Uiso 0.303(12) 1 d R U P D 1
H1WB H 0.133124 0.192683 0.487594 0.198 Uiso 0.303(12) 1 d R U P D 1
H1WC H 0.041513 0.188744 0.509812 0.198 Uiso 0.303(12) 1 d R U P D 1
O1WA O 0.245(3) 0.390(5) 0.349(3) 0.166(6) Uani 0.197(12) 1 d . U P D 2
H1WG H 0.249848 0.342641 0.336755 0.200 Uiso 0.197(12) 1 d R U P D 2
H1WE H 0.297818 0.411011 0.340805 0.200 Uiso 0.197(12) 1 d R U P D 2
H1WD H 0.232858 0.386253 0.385745 0.200 Uiso 0.197(12) 1 d R U P D 2
N1 N 0.0687(8) 0.5850(6) 0.1629(4) 0.116(3) Uani 1 1 d D U . E 2
H1A H 0.036578 0.623981 0.179597 0.139 Uiso 1 1 d R U . E 2
H1B H 0.067118 0.591781 0.123646 0.139 Uiso 1 1 d R U . E 2
C1 C 0.2674(5) 0.3569(5) 0.6641(3) 0.0452(19) Uani 1 1 d . . . B 2
C2 C 0.2459(4) 0.4068(6) 0.6129(4) 0.049(2) Uani 1 1 d . . . B 2
C3 C 0.3153(5) 0.4473(5) 0.5801(4) 0.071(3) Uani 1 1 d . . . B 2
H3 H 0.378250 0.443302 0.591699 0.085 Uiso 1 1 calc R U . B 2
C4 C 0.2936(6) 0.4921(6) 0.5321(4) 0.076(3) Uani 1 1 d . . . B 2
C5 C 0.2036(7) 0.4977(6) 0.5131(4) 0.073(3) Uani 1 1 d . U . B 2
C6 C 0.1359(8) 0.4596(6) 0.5434(5) 0.096(3) Uani 1 1 d . U . B 2
H6 H 0.073702 0.463459 0.530299 0.115 Uiso 1 1 calc R U . B 2
C7 C 0.1542(7) 0.4152(6) 0.5929(4) 0.085(3) Uani 1 1 d . U . B 2
H7 H 0.104799 0.390888 0.612885 0.102 Uiso 1 1 calc R U . B 2
C8 C 0.1704(6) 0.5456(7) 0.4610(4) 0.078(3) Uani 1 1 d . . . B 2
C9 C 0.1380(7) 0.5089(6) 0.4101(4) 0.083(3) Uani 1 1 d . . . B 2
C10 C 0.0958(6) 0.5504(7) 0.3628(4) 0.077(3) Uani 1 1 d . . . B 2
H10 H 0.073710 0.524468 0.329415 0.092 Uiso 1 1 calc R U . B 2
C11 C 0.0884(5) 0.6321(6) 0.3683(4) 0.059(2) Uani 1 1 d . . . B 2
C12 C 0.1250(7) 0.6677(6) 0.4178(4) 0.081(3) Uani 1 1 d . . . B 2
H12 H 0.120747 0.721984 0.420991 0.097 Uiso 1 1 calc R U . B 2
C13 C 0.1672(7) 0.6271(7) 0.4623(4) 0.095(3) Uani 1 1 d . . . B 2
H13 H 0.194135 0.654061 0.493876 0.114 Uiso 1 1 calc R U . B 2
C14 C 0.0352(5) 0.6751(5) 0.3216(3) 0.053(2) Uani 1 1 d . . . B 2
C15 C 0.0227(12) 0.5122(10) 0.1833(10) 0.236(8) Uani 1 1 d D U . E 2
H15A H 0.057326 0.490936 0.216066 0.283 Uiso 1 1 calc R U . E 2
H15B H 0.021693 0.474663 0.151634 0.283 Uiso 1 1 calc R U . E 2
H15C H -0.041008 0.523480 0.195379 0.283 Uiso 1 1 calc R U . E 2
C16 C 0.1669(9) 0.5921(10) 0.1831(9) 0.216(7) Uani 1 1 d D U . E 2
H16A H 0.183439 0.546910 0.206213 0.260 Uiso 1 1 calc R U . E 2
H16B H 0.173372 0.638518 0.206863 0.260 Uiso 1 1 calc R U . E 2
H16C H 0.208168 0.595677 0.149554 0.260 Uiso 1 1 calc R U . E 2


_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
Eu1 O2 2.313(5) 2 ?
Eu1 O2 2.313(5) 3_556 ?
Eu1 O1 2.414(5) . ?
Eu1 O1 2.414(5) 4_556 ?
Eu1 O3 2.477(6) 7_666 ?
Eu1 O3 2.477(6) 6_656 ?
Eu1 O4 2.487(5) 7_666 ?
Eu1 O4 2.487(5) 6_656 ?
Eu1 C14 2.825(7) 7_666 ?
Eu1 C14 2.825(7) 6_656 ?
Eu1 C1 3.246(8) . ?
Eu1 C1 3.246(8) 4_556 ?
S1 O5 1.440(14) . ?
S1 O6 1.445(16) . ?
S1 O7 1.454(16) . ?
S1A O7A 1.434(16) . ?
S1A O5A 1.441(16) . ?
S1A O6A 1.446(16) . ?
S1A C4 1.869(12) . ?
S1B O6B 1.420(16) . ?
S1B O5B 1.467(16) . ?
S1B O7B 1.493(11) . ?
O1 C1 1.267(9) . ?
O2 C1 1.262(9) . ?
O3 C14 1.269(9) . ?
O4 C14 1.241(9) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8502 . ?
O1W H1WC 0.8503 . ?
O1WA H1WG 0.8500 . ?
O1WA H1WE 0.8500 . ?
O1WA H1WD 0.8567 . ?
N1 C16 1.466(9) . ?
N1 C15 1.475(9) . ?
N1 H1A 0.8888 . ?
N1 H1B 0.8972 . ?
C1 C2 1.469(11) . ?
C2 C7 1.379(10) . ?
C2 C3 1.410(10) . ?
C3 C4 1.363(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(14) . ?
C5 C6 1.344(14) . ?
C5 C8 1.509(12) . ?
C6 C7 1.377(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.389(14) . ?
C8 C13 1.391(14) . ?
C9 C10 1.413(12) . ?
C10 C11 1.401(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(12) . ?
C11 C14 1.491(10) . ?
C12 C13 1.360(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O2 Eu1 O2 107.2(3) 2 3_556 ?
O2 Eu1 O1 80.70(18) 2 . ?
O2 Eu1 O1 81.03(19) 3_556 . ?
O2 Eu1 O1 81.03(19) 2 4_556 ?
O2 Eu1 O1 80.70(18) 3_556 4_556 ?
O1 Eu1 O1 149.0(2) . 4_556 ?
O2 Eu1 O3 147.94(18) 2 7_666 ?
O2 Eu1 O3 87.42(19) 3_556 7_666 ?
O1 Eu1 O3 130.58(18) . 7_666 ?
O1 Eu1 O3 73.20(19) 4_556 7_666 ?
O2 Eu1 O3 87.42(19) 2 6_656 ?
O2 Eu1 O3 147.94(18) 3_556 6_656 ?
O1 Eu1 O3 73.20(19) . 6_656 ?
O1 Eu1 O3 130.58(18) 4_556 6_656 ?
O3 Eu1 O3 95.0(3) 7_666 6_656 ?
O2 Eu1 O4 156.86(18) 2 7_666 ?
O2 Eu1 O4 78.71(18) 3_556 7_666 ?
O1 Eu1 O4 78.14(17) . 7_666 ?
O1 Eu1 O4 122.10(17) 4_556 7_666 ?
O3 Eu1 O4 52.45(17) 7_666 7_666 ?
O3 Eu1 O4 77.61(18) 6_656 7_666 ?
O2 Eu1 O4 78.71(18) 2 6_656 ?
O2 Eu1 O4 156.86(18) 3_556 6_656 ?
O1 Eu1 O4 122.10(17) . 6_656 ?
O1 Eu1 O4 78.14(17) 4_556 6_656 ?
O3 Eu1 O4 77.61(18) 7_666 6_656 ?
O3 Eu1 O4 52.45(17) 6_656 6_656 ?
O4 Eu1 O4 104.9(2) 7_666 6_656 ?
O2 Eu1 C14 172.5(2) 2 7_666 ?
O2 Eu1 C14 79.6(2) 3_556 7_666 ?
O1 Eu1 C14 103.9(2) . 7_666 ?
O1 Eu1 C14 97.1(2) 4_556 7_666 ?
O3 Eu1 C14 26.68(19) 7_666 7_666 ?
O3 Eu1 C14 88.3(2) 6_656 7_666 ?
O4 Eu1 C14 26.0(2) 7_666 7_666 ?
O4 Eu1 C14 93.8(2) 6_656 7_666 ?
O2 Eu1 C14 79.6(2) 2 6_656 ?
O2 Eu1 C14 172.5(2) 3_556 6_656 ?
O1 Eu1 C14 97.1(2) . 6_656 ?
O1 Eu1 C14 103.9(2) 4_556 6_656 ?
O3 Eu1 C14 88.3(2) 7_666 6_656 ?
O3 Eu1 C14 26.68(19) 6_656 6_656 ?
O4 Eu1 C14 93.8(2) 7_666 6_656 ?
O4 Eu1 C14 26.0(2) 6_656 6_656 ?
O2 Eu1 C1 67.3(2) 2 . ?
O2 Eu1 C1 73.0(2) 3_556 . ?
O1 Eu1 C1 19.64(18) . . ?
O1 Eu1 C1 129.52(19) 4_556 . ?
O3 Eu1 C1 144.71(18) 7_666 . ?
O3 Eu1 C1 87.5(2) 6_656 . ?
O4 Eu1 C1 94.24(19) 7_666 . ?
O4 Eu1 C1 128.49(18) 6_656 . ?
C14 Eu1 C1 118.7(2) 7_666 . ?
C14 Eu1 C1 107.4(2) 6_656 . ?
O2 Eu1 C1 73.0(2) 2 4_556 ?
O2 Eu1 C1 67.3(2) 3_556 4_556 ?
O1 Eu1 C1 129.52(19) . 4_556 ?
O1 Eu1 C1 19.64(18) 4_556 4_556 ?
O3 Eu1 C1 87.5(2) 7_666 4_556 ?
O3 Eu1 C1 144.71(18) 6_656 4_556 ?
O4 Eu1 C1 128.49(18) 7_666 4_556 ?
O4 Eu1 C1 94.24(19) 6_656 4_556 ?
O5 S1 O6 111.5(12) . . ?
O5 S1 O7 110.5(12) . . ?
O6 S1 O7 110.7(13) . . ?
O7A S1A O5A 112.7(13) . . ?
O7A S1A O6A 111.5(12) . . ?
O5A S1A O6A 112.7(12) . . ?
O7A S1A C4 109.8(16) . . ?
O5A S1A C4 97.8(18) . . ?
O6A S1A C4 111.5(15) . . ?
O6B S1B O5B 110.9(13) . . ?
O6B S1B O7B 111.5(11) . . ?
O5B S1B O7B 106.9(11) . . ?
C1 O1 Eu1 120.5(5) . . ?
H1WA O1W H1WB 108.2 . . ?
H1WA O1W H1WC 109.7 . . ?
H1WB O1W H1WC 109.7 . . ?
H1WG O1WA H1WE 105.3 . . ?
H1WG O1WA H1WD 105.3 . . ?
H1WE O1WA H1WD 114.3 . . ?
C16 N1 C15 113.0(9) . . ?
C16 N1 H1A 106.8 . . ?
C15 N1 H1A 105.8 . . ?
C16 N1 H1B 108.8 . . ?
C15 N1 H1B 114.0 . . ?
H1A N1 H1B 108.1 . . ?
O2 C1 O1 124.3(7) . . ?
O2 C1 C2 117.3(7) . . ?
O1 C1 C2 118.4(7) . . ?
O2 C1 Eu1 85.3(5) . . ?
O1 C1 Eu1 39.8(3) . . ?
C2 C1 Eu1 156.3(5) . . ?
C7 C2 C3 115.4(8) . . ?
C7 C2 C1 120.9(7) . . ?
C3 C2 C1 123.7(6) . . ?
C4 C3 C2 122.5(7) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 S1A 125.3(7) . . ?
C3 C4 S1A 113.0(7) . . ?
C4 C5 C6 118.4(8) . . ?
C4 C5 C8 125.5(8) . . ?
C6 C5 C8 116.0(9) . . ?
C5 C6 C7 123.1(10) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C2 120.1(9) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 117.2(8) . . ?
C9 C8 C5 120.5(10) . . ?
C13 C8 C5 122.2(10) . . ?
C8 C9 C10 122.8(10) . . ?
C11 C10 C9 117.4(9) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 C14 123.4(9) . . ?
C10 C11 C14 117.6(8) . . ?
C13 C12 C11 123.0(10) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C8 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O4 C14 O3 121.8(7) . . ?
O4 C14 C11 120.4(8) . . ?
O3 C14 C11 117.6(8) . . ?
O4 C14 Eu1 61.6(4) . 6_566 ?
O3 C14 Eu1 61.2(4) . 6_566 ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Eu1 O2 C1 O1 -5(3) 2 . . . ?
Eu1 O2 C1 C2 175.6(17) 2 . . . ?
Eu1 O2 C1 Eu1 3(2) 2 . . . ?
Eu1 O1 C1 O2 13.0(11) . . . . ?
Eu1 O1 C1 C2 -167.6(6) . . . . ?
O2 C1 C2 C7 -1.9(13) . . . . ?
O1 C1 C2 C7 178.6(9) . . . . ?
Eu1 C1 C2 C7 158.6(11) . . . . ?
O2 C1 C2 C3 179.8(8) . . . . ?
O1 C1 C2 C3 0.3(14) . . . . ?
Eu1 C1 C2 C3 -20(2) . . . . ?
C7 C2 C3 C4 0.3(16) . . . . ?
C1 C2 C3 C4 178.7(10) . . . . ?
C2 C3 C4 C5 -1.7(16) . . . . ?
C2 C3 C4 S1A 165.7(9) . . . . ?
O7A S1A C4 C5 55.7(16) . . . . ?
O5A S1A C4 C5 -61.9(16) . . . . ?
O6A S1A C4 C5 179.9(13) . . . . ?
O7A S1A C4 C3 -111.0(15) . . . . ?
O5A S1A C4 C3 131.4(15) . . . . ?
O6A S1A C4 C3 13.2(16) . . . . ?
C3 C4 C5 C6 1.5(15) . . . . ?
S1A C4 C5 C6 -164.2(11) . . . . ?
C3 C4 C5 C8 179.5(11) . . . . ?
S1A C4 C5 C8 13.8(15) . . . . ?
C4 C5 C6 C7 0.0(17) . . . . ?
C8 C5 C6 C7 -178.2(11) . . . . ?
C5 C6 C7 C2 -1.4(18) . . . . ?
C3 C2 C7 C6 1.2(15) . . . . ?
C1 C2 C7 C6 -177.3(10) . . . . ?
C4 C5 C8 C9 110.8(12) . . . . ?
C6 C5 C8 C9 -71.1(12) . . . . ?
C4 C5 C8 C13 -71.7(13) . . . . ?
C6 C5 C8 C13 106.4(12) . . . . ?
C13 C8 C9 C10 -5.4(15) . . . . ?
C5 C8 C9 C10 172.3(8) . . . . ?
C8 C9 C10 C11 1.0(14) . . . . ?
C9 C10 C11 C12 2.1(12) . . . . ?
C9 C10 C11 C14 -173.9(7) . . . . ?
C10 C11 C12 C13 -0.9(14) . . . . ?
C14 C11 C12 C13 174.9(9) . . . . ?
C11 C12 C13 C8 -3.7(16) . . . . ?
C9 C8 C13 C12 6.6(15) . . . . ?
C5 C8 C13 C12 -171.0(9) . . . . ?
Eu1 O4 C14 O3 -11.1(7) 6_566 . . . ?
Eu1 O4 C14 C11 165.1(6) 6_566 . . . ?
Eu1 O3 C14 O4 11.1(7) 6_566 . . . ?
Eu1 O3 C14 C11 -165.2(5) 6_566 . . . ?
C12 C11 C14 O4 178.2(8) . . . . ?
C10 C11 C14 O4 -6.0(11) . . . . ?
C12 C11 C14 O3 -5.5(11) . . . . ?
C10 C11 C14 O3 170.3(8) . . . . ?
C12 C11 C14 Eu1 -87(3) . . . 6_566 ?
C10 C11 C14 Eu1 89(3) . . . 6_566 ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.208

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2054979'
loop_
_audit_author_name
_audit_author_address
'Shunlin Zhang'
;Nanjing Tech
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H12 Tb O14 S2, 2(C2 H8 N), H3 O'
_chemical_formula_sum            'C32 H31 N2 O15 S2 Tb'
_chemical_formula_weight         906.63

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      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

_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+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   14.1106(8)
_cell_length_b                   17.1352(9)
_cell_length_c                   22.4486(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5427.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      2.3772
_cell_measurement_theta_max      24.9402

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.428
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.831
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36782
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.495
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4823
_reflns_number_gt                3064
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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)+(0.1758P)²+1.2000P] 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         4823
_refine_ls_number_parameters     321
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.2502
_refine_ls_wR_factor_gt          0.2261
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_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
Tb1 Tb 0.39889(3) 0.250000 0.750000 0.0331(3) Uani 1 2 d S T P . .
S1 S 0.1398(9) 0.4000(6) 0.3856(5) 0.130(3) Uani 0.3333 1 d D U P A 1
S1A S 0.3928(7) 0.5589(7) 0.5106(6) 0.118(4) Uani 0.3333 1 d D U P B 2
S1B S 0.3984(8) 0.5073(8) 0.4798(6) 0.130(4) Uani 0.3333 1 d D U P B 3
O4 O 0.0039(3) 0.6408(3) 0.2762(2) 0.0619(14) Uani 1 1 d . . . . .
O3 O 0.0169(4) 0.7463(3) 0.3303(3) 0.0630(18) Uani 1 1 d . . . . .
O2 O 0.1974(4) 0.3229(3) 0.6897(2) 0.0544(13) Uani 1 1 d . . . . .
O1 O 0.3522(4) 0.3470(3) 0.6805(2) 0.0560(13) Uani 1 1 d . . . . .
O5 O 0.122(2) 0.385(2) 0.3228(8) 0.196(14) Uani 0.3333 1 d D U P A 1
O5A O 0.390(2) 0.537(2) 0.4470(11) 0.182(7) Uani 0.3333 1 d D U P B 2
O5B O 0.382(2) 0.5929(12) 0.4647(17) 0.180(7) Uani 0.3333 1 d D U P B 3
O6 O 0.2277(16) 0.365(2) 0.4079(13) 0.194(15) Uani 0.3333 1 d D U P A 1
O6A O 0.4819(18) 0.5352(17) 0.5405(13) 0.174(6) Uani 0.3333 1 d D U P B 2
O6B O 0.3800(19) 0.4591(17) 0.4272(14) 0.183(6) Uani 0.3333 1 d D U P B 3
O7 O 0.0573(17) 0.380(2) 0.4236(12) 0.211(14) Uani 0.3333 1 d D U P A 1
O7A O 0.373(2) 0.6425(12) 0.5186(14) 0.179(6) Uani 0.3333 1 d D U P B 2
O7B O 0.500000 0.500000 0.500000 0.186(6) Uani 0.6667 2 d DS U P B 3
O1W O 0.091(2) 0.223(3) 0.502(2) 0.182(6) Uani 0.308(14) 1 d . U P C 1
H1WA H 0.078118 0.265745 0.484489 0.218 Uiso 0.308(14) 1 d R U P C 1
H1WB H 0.132579 0.198795 0.481889 0.218 Uiso 0.308(14) 1 d R U P C 1
H1WC H 0.040968 0.194855 0.504109 0.218 Uiso 0.308(14) 1 d R U P C 1
O1WA O 0.262(4) 0.378(5) 0.331(4) 0.183(6) Uani 0.192(14) 1 d . U P C 2
H1WG H 0.267212 0.330969 0.318938 0.219 Uiso 0.192(14) 1 d R U P C 2
H1WE H 0.315182 0.399339 0.322988 0.219 Uiso 0.192(14) 1 d R U P C 2
H1WD H 0.250222 0.374579 0.367928 0.219 Uiso 0.192(14) 1 d R U P C 2
N1 N 0.0641(7) 0.5887(5) 0.1621(3) 0.098(3) Uani 1 1 d D U . . .
H1A H 0.031984 0.627741 0.178786 0.117 Uiso 1 1 d R U . . .
H1B H 0.062524 0.595541 0.122835 0.117 Uiso 1 1 d R U . . .
C14 C 0.0345(5) 0.6744(5) 0.3211(3) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.0885(5) 0.6306(6) 0.3670(4) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.0943(6) 0.5500(7) 0.3628(4) 0.082(3) Uani 1 1 d . . . . .
H10 H 0.070308 0.524238 0.329566 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1369(7) 0.5078(7) 0.4092(5) 0.091(3) Uani 1 1 d . . . . .
C8 C 0.1692(7) 0.5436(7) 0.4598(4) 0.083(3) Uani 1 1 d . . . . .
C13 C 0.1680(8) 0.6236(7) 0.4616(5) 0.100(3) Uani 1 1 d . U . . .
H13 H 0.197006 0.649224 0.493235 0.120 Uiso 1 1 calc R U . . .
C12 C 0.1241(7) 0.6674(6) 0.4167(4) 0.085(3) Uani 1 1 d . U . . .
H12 H 0.119072 0.721322 0.420493 0.102 Uiso 1 1 calc R U . . .
C5 C 0.2034(8) 0.4960(6) 0.5121(4) 0.080(3) Uani 1 1 d . U . . .
C4 C 0.2938(7) 0.4904(7) 0.5315(5) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.3127(6) 0.4450(6) 0.5799(4) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.375511 0.440919 0.592010 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2462(4) 0.4051(6) 0.6121(4) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.1547(7) 0.4130(7) 0.5928(5) 0.102(3) Uani 1 1 d . U . . .
H7 H 0.105275 0.390487 0.614150 0.122 Uiso 1 1 calc R U . . .
C6 C 0.1360(9) 0.4551(7) 0.5408(5) 0.106(4) Uani 1 1 d . U . . .
H6 H 0.074789 0.454897 0.525433 0.127 Uiso 1 1 calc R U . . .
C1 C 0.2663(5) 0.3551(5) 0.6646(4) 0.0437(18) Uani 1 1 d . . . . .
C15 C 0.0178(13) 0.5161(10) 0.1817(10) 0.245(9) Uani 1 1 d D U . . .
H15A H 0.046869 0.498210 0.217891 0.367 Uiso 1 1 calc R U . . .
H15B H 0.024650 0.477014 0.151408 0.367 Uiso 1 1 calc R U . . .
H15C H -0.048295 0.525808 0.188653 0.367 Uiso 1 1 calc R U . . .
C16 C 0.1633(9) 0.5926(11) 0.1826(9) 0.221(7) Uani 1 1 d D U . . .
H16A H 0.177196 0.547745 0.206664 0.331 Uiso 1 1 calc R U . . .
H16B H 0.172351 0.639139 0.205780 0.331 Uiso 1 1 calc R U . . .
H16C H 0.204821 0.593569 0.148769 0.331 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
Tb1 O2 2.289(5) 2 ?
Tb1 O2 2.289(5) 3_556 ?
Tb1 O1 2.373(5) . ?
Tb1 O1 2.373(5) 4_556 ?
Tb1 O3 2.455(5) 7_666 ?
Tb1 O3 2.455(5) 6_656 ?
Tb1 O4 2.458(5) 7_666 ?
Tb1 O4 2.458(5) 6_656 ?
Tb1 C14 2.808(7) 7_666 ?
Tb1 C14 2.808(7) 6_656 ?
S1 O5 1.455(16) . ?
S1 O6 1.463(16) . ?
S1 O7 1.481(16) . ?
S1 C9 1.920(17) . ?
S1A O7A 1.470(16) . ?
S1A O5A 1.478(16) . ?
S1A O6A 1.481(16) . ?
S1A C4 1.885(14) . ?
S1B O6B 1.465(17) . ?
S1B O7B 1.509(11) . ?
S1B O5B 1.523(17) . ?
S1B C4 1.899(16) . ?
O4 C14 1.237(9) . ?
O3 C14 1.274(9) . ?
O2 C1 1.252(9) . ?
O1 C1 1.270(8) . ?
O1W H1WA 0.8517 . ?
O1W H1WB 0.8487 . ?
O1W H1WC 0.8509 . ?
O1WA H1WG 0.8534 . ?
O1WA H1WE 0.8497 . ?
O1WA H1WD 0.8499 . ?
N1 C15 1.472(9) . ?
N1 C16 1.475(9) . ?
N1 H1A 0.8899 . ?
N1 H1B 0.8900 . ?
C14 C11 1.486(10) . ?
C11 C12 1.376(13) . ?
C11 C10 1.387(14) . ?
C10 C9 1.404(13) . ?
C10 H10 0.9300 . ?
C9 C8 1.370(14) . ?
C8 C13 1.370(14) . ?
C8 C5 1.509(12) . ?
C13 C12 1.401(13) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C5 C6 1.345(15) . ?
C5 C4 1.351(15) . ?
C4 C3 1.363(11) . ?
C3 C2 1.368(11) . ?
C3 H3 0.9300 . ?
C2 C7 1.368(11) . ?
C2 C1 1.484(11) . ?
C7 C6 1.398(14) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O2 Tb1 O2 107.2(3) 2 3_556 ?
O2 Tb1 O1 80.12(19) 2 . ?
O2 Tb1 O1 80.90(19) 3_556 . ?
O2 Tb1 O1 80.9(2) 2 4_556 ?
O2 Tb1 O1 80.12(19) 3_556 4_556 ?
O1 Tb1 O1 147.7(3) . 4_556 ?
O2 Tb1 O3 148.32(18) 2 7_666 ?
O2 Tb1 O3 87.36(19) 3_556 7_666 ?
O1 Tb1 O3 130.79(18) . 7_666 ?
O1 Tb1 O3 73.94(19) 4_556 7_666 ?
O2 Tb1 O3 87.36(19) 2 6_656 ?
O2 Tb1 O3 148.32(18) 3_556 6_656 ?
O1 Tb1 O3 73.9(2) . 6_656 ?
O1 Tb1 O3 130.79(18) 4_556 6_656 ?
O3 Tb1 O3 94.6(3) 7_666 6_656 ?
O2 Tb1 O4 156.19(18) 2 7_666 ?
O2 Tb1 O4 78.49(18) 3_556 7_666 ?
O1 Tb1 O4 77.99(18) . 7_666 ?
O1 Tb1 O4 122.88(18) 4_556 7_666 ?
O3 Tb1 O4 52.82(18) 7_666 7_666 ?
O3 Tb1 O4 77.71(18) 6_656 7_666 ?
O2 Tb1 O4 78.49(18) 2 6_656 ?
O2 Tb1 O4 156.19(18) 3_556 6_656 ?
O1 Tb1 O4 122.88(18) . 6_656 ?
O1 Tb1 O4 77.99(18) 4_556 6_656 ?
O3 Tb1 O4 77.71(18) 7_666 6_656 ?
O3 Tb1 O4 52.82(18) 6_656 6_656 ?
O4 Tb1 O4 105.9(3) 7_666 6_656 ?
O2 Tb1 C14 172.9(2) 2 7_666 ?
O2 Tb1 C14 79.4(2) 3_556 7_666 ?
O1 Tb1 C14 103.9(2) . 7_666 ?
O1 Tb1 C14 98.0(2) 4_556 7_666 ?
O3 Tb1 C14 26.96(19) 7_666 7_666 ?
O3 Tb1 C14 88.1(2) 6_656 7_666 ?
O4 Tb1 C14 26.1(2) 7_666 7_666 ?
O4 Tb1 C14 94.4(2) 6_656 7_666 ?
O2 Tb1 C14 79.4(2) 2 6_656 ?
O2 Tb1 C14 172.9(2) 3_556 6_656 ?
O1 Tb1 C14 98.0(2) . 6_656 ?
O1 Tb1 C14 103.9(2) 4_556 6_656 ?
O3 Tb1 C14 88.1(2) 7_666 6_656 ?
O3 Tb1 C14 26.96(19) 6_656 6_656 ?
O4 Tb1 C14 94.4(2) 7_666 6_656 ?
O4 Tb1 C14 26.1(2) 6_656 6_656 ?
C14 Tb1 C14 94.1(3) 7_666 6_656 ?
O5 S1 O6 114.0(13) . . ?
O5 S1 O7 112.4(13) . . ?
O6 S1 O7 112.2(13) . . ?
O5 S1 C9 115.6(16) . . ?
O6 S1 C9 108.3(18) . . ?
O7 S1 C9 92.6(17) . . ?
O7A S1A O5A 111.5(12) . . ?
O7A S1A O6A 111.7(12) . . ?
O5A S1A O6A 112.7(12) . . ?
O7A S1A C4 116.0(15) . . ?
O5A S1A C4 93.6(18) . . ?
O6A S1A C4 110.2(15) . . ?
O6B S1B O7B 111.3(11) . . ?
O6B S1B O5B 109.6(12) . . ?
O7B S1B O5B 107.1(11) . . ?
O6B S1B C4 105.6(17) . . ?
O7B S1B C4 122.8(8) . . ?
O5B S1B C4 99.5(17) . . ?
C14 O4 Tb1 92.9(5) . 6_566 ?
C14 O3 Tb1 92.2(4) . 6_566 ?
C1 O2 Tb1 165.4(5) . 2 ?
C1 O1 Tb1 121.7(5) . . ?
H1WA O1W H1WB 108.7 . . ?
H1WA O1W H1WC 110.0 . . ?
H1WB O1W H1WC 109.4 . . ?
H1WG O1WA H1WE 105.5 . . ?
H1WG O1WA H1WD 105.0 . . ?
H1WE O1WA H1WD 114.3 . . ?
C15 N1 C16 111.5(8) . . ?
C15 N1 H1A 106.5 . . ?
C16 N1 H1A 108.5 . . ?
C15 N1 H1B 113.3 . . ?
C16 N1 H1B 109.1 . . ?
H1A N1 H1B 107.8 . . ?
O4 C14 O3 121.0(7) . . ?
O4 C14 C11 120.6(9) . . ?
O3 C14 C11 118.3(8) . . ?
O4 C14 Tb1 61.0(4) . 6_566 ?
O3 C14 Tb1 60.9(4) . 6_566 ?
C11 C14 Tb1 167.7(5) . 6_566 ?
C12 C11 C10 119.4(9) . . ?
C12 C11 C14 121.3(10) . . ?
C10 C11 C14 119.0(9) . . ?
C11 C10 C9 119.2(10) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C8 C9 C10 121.8(11) . . ?
C8 C9 S1 130.7(8) . . ?
C10 C9 S1 107.5(9) . . ?
C9 C8 C13 118.0(9) . . ?
C9 C8 C5 120.6(10) . . ?
C13 C8 C5 121.4(10) . . ?
C8 C13 C12 121.3(10) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C11 C12 C13 119.9(10) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C6 C5 C4 118.5(9) . . ?
C6 C5 C8 115.3(10) . . ?
C4 C5 C8 126.3(9) . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 S1A 125.1(7) . . ?
C3 C4 S1A 114.2(8) . . ?
C5 C4 S1B 121.7(8) . . ?
C3 C4 S1B 115.0(8) . . ?
C4 C3 C2 125.0(8) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C2 C7 115.5(8) . . ?
C3 C2 C1 125.2(6) . . ?
C7 C2 C1 119.3(7) . . ?
C2 C7 C6 119.6(10) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C5 C6 C7 122.3(11) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
O2 C1 O1 124.5(7) . . ?
O2 C1 C2 117.6(7) . . ?
O1 C1 C2 117.9(6) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Tb1 O4 C14 O3 -10.9(7) 6_566 . . . ?
Tb1 O4 C14 C11 165.9(6) 6_566 . . . ?
Tb1 O3 C14 O4 10.9(7) 6_566 . . . ?
Tb1 O3 C14 C11 -166.0(6) 6_566 . . . ?
O4 C14 C11 C12 179.1(8) . . . . ?
O3 C14 C11 C12 -4.1(11) . . . . ?
Tb1 C14 C11 C12 -87(3) 6_566 . . . ?
O4 C14 C11 C10 -7.8(11) . . . . ?
O3 C14 C11 C10 169.0(8) . . . . ?
Tb1 C14 C11 C10 86(3) 6_566 . . . ?
C12 C11 C10 C9 -0.3(13) . . . . ?
C14 C11 C10 C9 -173.5(8) . . . . ?
C11 C10 C9 C8 3.0(15) . . . . ?
C11 C10 C9 S1 -176.2(8) . . . . ?
C10 C9 C8 C13 -6.8(16) . . . . ?
S1 C9 C8 C13 172.1(9) . . . . ?
C10 C9 C8 C5 172.3(9) . . . . ?
S1 C9 C8 C5 -8.7(16) . . . . ?
C9 C8 C13 C12 8.2(16) . . . . ?
C5 C8 C13 C12 -170.9(10) . . . . ?
C10 C11 C12 C13 1.7(14) . . . . ?
C14 C11 C12 C13 174.8(8) . . . . ?
C8 C13 C12 C11 -5.8(16) . . . . ?
C9 C8 C5 C6 -68.2(14) . . . . ?
C13 C8 C5 C6 110.9(13) . . . . ?
C9 C8 C5 C4 110.9(12) . . . . ?
C13 C8 C5 C4 -69.9(14) . . . . ?
C6 C5 C4 C3 -1.4(16) . . . . ?
C8 C5 C4 C3 179.5(12) . . . . ?
C6 C5 C4 S1A -164.7(11) . . . . ?
C8 C5 C4 S1A 16.1(16) . . . . ?
C6 C5 C4 S1B 153.8(12) . . . . ?
C8 C5 C4 S1B -25.4(15) . . . . ?
O7A S1A C4 C5 51.5(18) . . . . ?
O5A S1A C4 C5 -64.5(16) . . . . ?
O6A S1A C4 C5 179.6(13) . . . . ?
O7A S1A C4 C3 -112.6(16) . . . . ?
O5A S1A C4 C3 131.4(15) . . . . ?
O6A S1A C4 C3 15.6(16) . . . . ?
O6B S1B C4 C5 -49.8(15) . . . . ?
O7B S1B C4 C5 -178.8(9) . . . . ?
O5B S1B C4 C5 63.7(14) . . . . ?
O6B S1B C4 C3 106.2(15) . . . . ?
O7B S1B C4 C3 -22.8(16) . . . . ?
O5B S1B C4 C3 -140.3(14) . . . . ?
C5 C4 C3 C2 -1.5(18) . . . . ?
S1A C4 C3 C2 163.6(10) . . . . ?
S1B C4 C3 C2 -158.3(11) . . . . ?
C4 C3 C2 C7 -0.1(18) . . . . ?
C4 C3 C2 C1 179.4(11) . . . . ?
C3 C2 C7 C6 4.5(17) . . . . ?
C1 C2 C7 C6 -175.1(10) . . . . ?
C4 C5 C6 C7 5.9(18) . . . . ?
C8 C5 C6 C7 -174.9(11) . . . . ?
C2 C7 C6 C5 -7.6(19) . . . . ?
Tb1 O2 C1 O1 -3(3) 2 . . . ?
Tb1 O2 C1 C2 175.9(16) 2 . . . ?
Tb1 O1 C1 O2 11.7(11) . . . . ?
Tb1 O1 C1 C2 -167.4(6) . . . . ?
C3 C2 C1 O2 179.3(9) . . . . ?
C7 C2 C1 O2 -1.2(14) . . . . ?
C3 C2 C1 O1 -1.6(15) . . . . ?
C7 C2 C1 O1 178.0(9) . . . . ?

_refine_diff_density_max         2.001
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.211

