# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_Eu-BDC-DSTP
_database_code_depnum_ccdc_archive 'CCDC 1016955'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 Eu N3 O10 S2'
_chemical_formula_weight         737.51

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.826(4)
_cell_length_b                   12.044(4)
_cell_length_c                   12.046(4)
_cell_angle_alpha                109.677(3)
_cell_angle_beta                 103.108(2)
_cell_angle_gamma                109.545(2)
_cell_volume                     1287.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4063
_cell_measurement_theta_min      2.0087
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9953
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0426
_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       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5517
_reflns_number_gt                5053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5517
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.53201(3) 0.96421(2) 0.68210(2) 0.01387(13) Uani 1 1 d . . .
S1 S 0.33905(15) 1.71535(13) 1.35417(14) 0.0182(3) Uani 1 1 d . . .
S2 S 0.30490(17) 1.23452(15) 1.24847(16) 0.0239(3) Uani 1 1 d . . .
O1W O -0.0966(10) 0.6159(9) 0.2779(9) 0.099(3) Uani 1 1 d . . .
O1 O 0.3988(5) 1.8221(5) 1.3220(5) 0.0318(11) Uani 1 1 d . . .
O2W O 0.7590(13) 0.5534(10) 0.4389(10) 0.114(4) Uani 1 1 d . . .
O2 O 0.1867(5) 1.6457(5) 1.2984(5) 0.0390(13) Uani 1 1 d . . .
O3 O 0.3970(5) 1.7573(5) 1.4904(4) 0.0289(10) Uani 1 1 d . . .
O4 O 0.2896(7) 1.2811(5) 1.3705(5) 0.0430(14) Uani 1 1 d . . .
O5 O 0.1722(5) 1.1466(5) 1.1388(6) 0.0426(13) Uani 1 1 d . . .
O6 O 0.4084(5) 1.1815(4) 1.2508(5) 0.0258(10) Uani 1 1 d . . .
O7 O 0.6869(5) 0.9654(4) 0.5784(4) 0.0266(10) Uani 1 1 d . . .
O8 O 0.6690(5) 1.0231(5) 0.4205(5) 0.0333(11) Uani 1 1 d . . .
N1 N 0.7734(5) 1.1382(5) 0.8694(5) 0.0200(10) Uani 1 1 d . . .
N2 N 0.5273(5) 1.1003(5) 0.8915(5) 0.0191(10) Uani 1 1 d . . .
N3 N 0.3243(5) 0.8553(5) 0.7434(5) 0.0187(10) Uani 1 1 d . . .
C1 C 0.8958(7) 1.1450(7) 0.8590(7) 0.0312(15) Uani 1 1 d . . .
H1A H 0.8956 1.0719 0.7993 0.037 Uiso 1 1 calc R . .
C2 C 1.0242(7) 1.2591(7) 0.9353(7) 0.0331(15) Uani 1 1 d . . .
H2A H 1.1081 1.2609 0.9271 0.040 Uiso 1 1 calc R . .
C3 C 1.0255(7) 1.3673(7) 1.0216(7) 0.0329(16) Uani 1 1 d . . .
H3A H 1.1097 1.4446 1.0711 0.039 Uiso 1 1 calc R . .
C4 C 0.8984(7) 1.3606(7) 1.0351(7) 0.0317(15) Uani 1 1 d . . .
H4A H 0.8970 1.4336 1.0934 0.038 Uiso 1 1 calc R . .
C5 C 0.7739(6) 1.2429(6) 0.9597(6) 0.0198(12) Uani 1 1 d . . .
C6 C 0.6366(6) 1.2192(5) 0.9700(5) 0.0168(11) Uani 1 1 d . . .
C7 C 0.6222(7) 1.3213(6) 1.0642(6) 0.0220(13) Uani 1 1 d . . .
H7A H 0.6993 1.4032 1.1185 0.026 Uiso 1 1 calc R . .
C8 C 0.4906(7) 1.2933(6) 1.0710(6) 0.0215(12) Uani 1 1 d . . .
C9 C 0.3778(7) 1.1647(6) 0.9894(6) 0.0247(13) Uani 1 1 d . . .
H9A H 0.2884 1.1429 0.9932 0.030 Uiso 1 1 calc R . .
C10 C 0.4013(6) 1.0764(6) 0.9077(6) 0.0217(13) Uani 1 1 d . . .
C11 C 0.2905(6) 0.9375(6) 0.8268(6) 0.0194(12) Uani 1 1 d . . .
C12 C 0.1575(7) 0.8905(7) 0.8363(6) 0.0241(13) Uani 1 1 d . . .
H12A H 0.1346 0.9467 0.8931 0.029 Uiso 1 1 calc R . .
C13 C 0.0608(7) 0.7586(7) 0.7595(7) 0.0304(15) Uani 1 1 d . . .
H13A H -0.0280 0.7262 0.7639 0.036 Uiso 1 1 calc R . .
C14 C 0.0967(7) 0.6750(8) 0.6761(7) 0.0367(17) Uani 1 1 d . . .
H14A H 0.0345 0.5861 0.6251 0.044 Uiso 1 1 calc R . .
C15 C 0.2297(7) 0.7303(6) 0.6723(6) 0.0282(14) Uani 1 1 d . . .
H15A H 0.2540 0.6756 0.6157 0.034 Uiso 1 1 calc R . .
C16 C 0.4647(7) 1.3975(6) 1.1555(6) 0.0221(12) Uani 1 1 d . . .
C17 C 0.3808(6) 1.3809(6) 1.2289(6) 0.0192(11) Uani 1 1 d . . .
C18 C 0.3497(6) 1.4813(5) 1.2920(5) 0.0196(11) Uani 1 1 d . . .
H18A H 0.2941 1.4686 1.3394 0.024 Uiso 1 1 calc R . .
C19 C 0.3997(6) 1.6002(6) 1.2857(6) 0.0219(13) Uani 1 1 d . . .
C20 C 0.4884(7) 1.6221(6) 1.2214(6) 0.0236(13) Uani 1 1 d U . .
H20A H 0.5266 1.7032 1.2204 0.028 Uiso 1 1 calc R . .
C21 C 0.5212(8) 1.5201(6) 1.1567(7) 0.0276(14) Uani 1 1 d . . .
H21A H 0.5820 1.5356 1.1142 0.033 Uiso 1 1 calc R . .
C22 C 0.7322(6) 0.9938(6) 0.4987(6) 0.0204(12) Uani 1 1 d . . .
C23 C 0.8710(6) 0.9968(7) 0.5002(6) 0.0232(13) Uani 1 1 d . . .
C24 C 0.9233(7) 0.9259(6) 0.5510(6) 0.0239(13) Uani 1 1 d . . .
H24A H 0.8708 0.8738 0.5815 0.029 Uiso 1 1 calc R . .
C25 C 0.9452(7) 1.0652(6) 0.4450(6) 0.0247(13) Uani 1 1 d . . .
H25A H 0.9054 1.1057 0.4046 0.030 Uiso 1 1 calc R . .
H4 H 0.8094 0.6331 0.4952 0.1123(14) Uiso 1 1 d R . .
H2 H -0.1639 0.5916 0.3029 0.1234(12) Uiso 1 1 d R . .
H1 H -0.0427 0.5902 0.3136 0.1325(16) Uiso 1 1 d R . .
H3 H 0.6700 0.5280 0.4080 0.1401(17) Uiso 1 1 d R . .


_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 O7 2.306(4) . ?
Eu1 O8 2.327(4) 2_676 ?
Eu1 O6 2.371(4) 2_677 ?
Eu1 O3 2.416(5) 1_544 ?
Eu1 O1 2.450(4) 2_687 ?
Eu1 N2 2.526(5) . ?
Eu1 N3 2.599(5) . ?
Eu1 N1 2.606(5) . ?
S1 O2 1.438(5) . ?
S1 O3 1.451(5) . ?
S1 O1 1.454(5) . ?
S1 C19 1.766(7) . ?
S2 O5 1.452(6) . ?
S2 O4 1.456(5) . ?
S2 O6 1.464(4) . ?
S2 C17 1.799(6) . ?
O1W H2 0.8498 . ?
O1W H1 0.8482 . ?
O1 Eu1 2.450(4) 2_687 ?
O2W H4 0.8495 . ?
O2W H3 0.8511 . ?
O3 Eu1 2.416(5) 1_566 ?
O6 Eu1 2.371(4) 2_677 ?
O7 C22 1.265(7) . ?
O8 C22 1.254(7) . ?
O8 Eu1 2.327(4) 2_676 ?
N1 C1 1.337(8) . ?
N1 C5 1.358(8) . ?
N2 C6 1.339(7) . ?
N2 C10 1.371(7) . ?
N3 C15 1.323(8) . ?
N3 C11 1.365(8) . ?
C1 C2 1.399(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.459(8) . ?
C6 C7 1.447(8) . ?
C7 C8 1.378(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.421(9) . ?
C8 C16 1.482(8) . ?
C9 C10 1.324(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.489(9) . ?
C11 C12 1.406(8) . ?
C12 C13 1.391(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.390(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.387(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C21 1.390(9) . ?
C16 C17 1.417(8) . ?
C17 C18 1.387(8) . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.377(8) . ?
C20 C21 1.420(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.487(8) . ?
C23 C25 1.391(8) . ?
C23 C24 1.393(8) . ?
C24 C25 1.380(8) 2_776 ?
C24 H24A 0.9300 . ?
C25 C24 1.380(8) 2_776 ?
C25 H25A 0.9300 . ?

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
O7 Eu1 O8 114.83(17) . 2_676 ?
O7 Eu1 O6 88.32(16) . 2_677 ?
O8 Eu1 O6 139.13(16) 2_676 2_677 ?
O7 Eu1 O3 77.25(16) . 1_544 ?
O8 Eu1 O3 75.11(18) 2_676 1_544 ?
O6 Eu1 O3 78.28(17) 2_677 1_544 ?
O7 Eu1 O1 77.51(17) . 2_687 ?
O8 Eu1 O1 70.30(17) 2_676 2_687 ?
O6 Eu1 O1 150.37(17) 2_677 2_687 ?
O3 Eu1 O1 122.46(16) 1_544 2_687 ?
O7 Eu1 N2 139.47(16) . . ?
O8 Eu1 N2 87.82(17) 2_676 . ?
O6 Eu1 N2 95.46(16) 2_677 . ?
O3 Eu1 N2 143.03(16) 1_544 . ?
O1 Eu1 N2 79.75(16) 2_687 . ?
O7 Eu1 N3 155.17(17) . . ?
O8 Eu1 N3 69.77(16) 2_676 . ?
O6 Eu1 N3 75.84(16) 2_677 . ?
O3 Eu1 N3 80.82(15) 1_544 . ?
O1 Eu1 N3 124.90(16) 2_687 . ?
N2 Eu1 N3 62.42(15) . . ?
O7 Eu1 N1 78.87(16) . . ?
O8 Eu1 N1 133.32(17) 2_676 . ?
O6 Eu1 N1 81.94(16) 2_677 . ?
O3 Eu1 N1 149.25(17) 1_544 . ?
O1 Eu1 N1 69.94(16) 2_687 . ?
N2 Eu1 N1 61.89(16) . . ?
N3 Eu1 N1 116.76(16) . . ?
O2 S1 O3 113.1(3) . . ?
O2 S1 O1 114.3(3) . . ?
O3 S1 O1 112.0(3) . . ?
O2 S1 C19 106.1(3) . . ?
O3 S1 C19 105.4(3) . . ?
O1 S1 C19 105.0(3) . . ?
O5 S2 O4 114.7(4) . . ?
O5 S2 O6 112.4(3) . . ?
O4 S2 O6 112.3(3) . . ?
O5 S2 C17 106.2(3) . . ?
O4 S2 C17 104.6(3) . . ?
O6 S2 C17 105.6(3) . . ?
H2 O1W H1 99.4 . . ?
S1 O1 Eu1 160.8(3) . 2_687 ?
H4 O2W H3 116.5 . . ?
S1 O3 Eu1 136.7(3) . 1_566 ?
S2 O6 Eu1 139.6(3) . 2_677 ?
C22 O7 Eu1 148.3(4) . . ?
C22 O8 Eu1 150.4(4) . 2_676 ?
C1 N1 C5 119.3(5) . . ?
C1 N1 Eu1 120.6(4) . . ?
C5 N1 Eu1 117.4(4) . . ?
C6 N2 C10 117.1(5) . . ?
C6 N2 Eu1 119.1(4) . . ?
C10 N2 Eu1 120.4(4) . . ?
C15 N3 C11 118.6(5) . . ?
C15 N3 Eu1 121.5(4) . . ?
C11 N3 Eu1 117.2(4) . . ?
N1 C1 C2 121.9(7) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 120.8(6) . . ?
N1 C5 C6 114.3(5) . . ?
C4 C5 C6 124.9(6) . . ?
N2 C6 C7 122.0(5) . . ?
N2 C6 C5 117.7(5) . . ?
C7 C6 C5 120.2(5) . . ?
C8 C7 C6 117.9(5) . . ?
C8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 C8 C9 118.7(5) . . ?
C7 C8 C16 120.7(6) . . ?
C9 C8 C16 120.5(6) . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 N2 124.8(6) . . ?
C9 C10 C11 121.6(6) . . ?
N2 C10 C11 113.6(6) . . ?
N3 C11 C12 120.7(6) . . ?
N3 C11 C10 116.9(5) . . ?
C12 C11 C10 122.4(6) . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 117.0(7) . . ?
C15 C14 H14A 121.5 . . ?
C13 C14 H14A 121.5 . . ?
N3 C15 C14 124.8(7) . . ?
N3 C15 H15A 117.6 . . ?
C14 C15 H15A 117.6 . . ?
C21 C16 C17 117.5(6) . . ?
C21 C16 C8 116.7(5) . . ?
C17 C16 C8 125.7(5) . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 S2 114.3(4) . . ?
C16 C17 S2 125.3(5) . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 S1 122.2(5) . . ?
C18 C19 S1 118.2(5) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C16 C21 C20 121.5(6) . . ?
C16 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
O8 C22 O7 124.1(6) . . ?
O8 C22 C23 117.7(5) . . ?
O7 C22 C23 118.2(5) . . ?
C25 C23 C24 120.0(6) . . ?
C25 C23 C22 119.8(5) . . ?
C24 C23 C22 120.2(5) . . ?
C25 C24 C23 118.6(6) 2_776 . ?
C25 C24 H24A 120.7 2_776 . ?
C23 C24 H24A 120.7 . . ?
C24 C25 C23 121.2(6) 2_776 . ?
C24 C25 H25A 119.4 2_776 . ?
C23 C25 H25A 119.4 . . ?

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
O2 S1 O1 Eu1 73.4(10) . . . 2_687 ?
O3 S1 O1 Eu1 -56.9(10) . . . 2_687 ?
C19 S1 O1 Eu1 -170.8(9) . . . 2_687 ?
O2 S1 O3 Eu1 -116.3(4) . . . 1_566 ?
O1 S1 O3 Eu1 14.5(5) . . . 1_566 ?
C19 S1 O3 Eu1 128.2(4) . . . 1_566 ?
O5 S2 O6 Eu1 -84.1(5) . . . 2_677 ?
O4 S2 O6 Eu1 47.1(5) . . . 2_677 ?
C17 S2 O6 Eu1 160.6(4) . . . 2_677 ?
O8 Eu1 O7 C22 21.5(8) 2_676 . . . ?
O6 Eu1 O7 C22 166.6(8) 2_677 . . . ?
O3 Eu1 O7 C22 88.2(8) 1_544 . . . ?
O1 Eu1 O7 C22 -39.6(8) 2_687 . . . ?
N2 Eu1 O7 C22 -97.0(8) . . . . ?
N3 Eu1 O7 C22 116.8(8) . . . . ?
N1 Eu1 O7 C22 -111.3(8) . . . . ?
O7 Eu1 N1 C1 -17.6(5) . . . . ?
O8 Eu1 N1 C1 -131.3(5) 2_676 . . . ?
O6 Eu1 N1 C1 72.3(5) 2_677 . . . ?
O3 Eu1 N1 C1 22.0(7) 1_544 . . . ?
O1 Eu1 N1 C1 -98.2(5) 2_687 . . . ?
N2 Eu1 N1 C1 172.9(5) . . . . ?
N3 Eu1 N1 C1 141.9(5) . . . . ?
O7 Eu1 N1 C5 144.0(4) . . . . ?
O8 Eu1 N1 C5 30.3(5) 2_676 . . . ?
O6 Eu1 N1 C5 -126.1(4) 2_677 . . . ?
O3 Eu1 N1 C5 -176.3(4) 1_544 . . . ?
O1 Eu1 N1 C5 63.4(4) 2_687 . . . ?
N2 Eu1 N1 C5 -25.5(4) . . . . ?
N3 Eu1 N1 C5 -56.5(4) . . . . ?
O7 Eu1 N2 C6 9.5(5) . . . . ?
O8 Eu1 N2 C6 -117.5(4) 2_676 . . . ?
O6 Eu1 N2 C6 103.3(4) 2_677 . . . ?
O3 Eu1 N2 C6 -178.9(4) 1_544 . . . ?
O1 Eu1 N2 C6 -47.1(4) 2_687 . . . ?
N3 Eu1 N2 C6 174.3(5) . . . . ?
N1 Eu1 N2 C6 25.5(4) . . . . ?
O7 Eu1 N2 C10 168.3(4) . . . . ?
O8 Eu1 N2 C10 41.3(4) 2_676 . . . ?
O6 Eu1 N2 C10 -97.9(4) 2_677 . . . ?
O3 Eu1 N2 C10 -20.2(6) 1_544 . . . ?
O1 Eu1 N2 C10 111.7(4) 2_687 . . . ?
N3 Eu1 N2 C10 -27.0(4) . . . . ?
N1 Eu1 N2 C10 -175.7(5) . . . . ?
O7 Eu1 N3 C15 -19.5(7) . . . . ?
O8 Eu1 N3 C15 86.2(5) 2_676 . . . ?
O6 Eu1 N3 C15 -71.4(5) 2_677 . . . ?
O3 Eu1 N3 C15 8.7(5) 1_544 . . . ?
O1 Eu1 N3 C15 132.1(5) 2_687 . . . ?
N2 Eu1 N3 C15 -175.4(5) . . . . ?
N1 Eu1 N3 C15 -144.6(5) . . . . ?
O7 Eu1 N3 C11 179.6(4) . . . . ?
O8 Eu1 N3 C11 -74.8(4) 2_676 . . . ?
O6 Eu1 N3 C11 127.7(4) 2_677 . . . ?
O3 Eu1 N3 C11 -152.2(4) 1_544 . . . ?
O1 Eu1 N3 C11 -28.8(5) 2_687 . . . ?
N2 Eu1 N3 C11 23.7(4) . . . . ?
N1 Eu1 N3 C11 54.5(4) . . . . ?
C5 N1 C1 C2 -2.6(10) . . . . ?
Eu1 N1 C1 C2 158.7(5) . . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C1 N1 C5 C4 4.9(9) . . . . ?
Eu1 N1 C5 C4 -157.0(5) . . . . ?
C1 N1 C5 C6 -174.4(6) . . . . ?
Eu1 N1 C5 C6 23.8(6) . . . . ?
C3 C4 C5 N1 -3.7(9) . . . . ?
C3 C4 C5 C6 175.4(6) . . . . ?
C10 N2 C6 C7 -3.0(8) . . . . ?
Eu1 N2 C6 C7 156.4(4) . . . . ?
C10 N2 C6 C5 175.8(5) . . . . ?
Eu1 N2 C6 C5 -24.7(7) . . . . ?
N1 C5 C6 N2 -0.2(7) . . . . ?
C4 C5 C6 N2 -179.4(6) . . . . ?
N1 C5 C6 C7 178.7(5) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
N2 C6 C7 C8 -0.4(9) . . . . ?
C5 C6 C7 C8 -179.2(5) . . . . ?
C6 C7 C8 C9 2.5(9) . . . . ?
C6 C7 C8 C16 -173.4(5) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C16 C8 C9 C10 174.8(6) . . . . ?
C8 C9 C10 N2 -2.6(10) . . . . ?
C8 C9 C10 C11 175.3(5) . . . . ?
C6 N2 C10 C9 4.7(9) . . . . ?
Eu1 N2 C10 C9 -154.5(5) . . . . ?
C6 N2 C10 C11 -173.4(5) . . . . ?
Eu1 N2 C10 C11 27.4(6) . . . . ?
C15 N3 C11 C12 -0.5(9) . . . . ?
Eu1 N3 C11 C12 161.0(5) . . . . ?
C15 N3 C11 C10 178.3(6) . . . . ?
Eu1 N3 C11 C10 -20.2(6) . . . . ?
C9 C10 C11 N3 178.2(6) . . . . ?
N2 C10 C11 N3 -3.6(7) . . . . ?
C9 C10 C11 C12 -3.1(9) . . . . ?
N2 C10 C11 C12 175.1(6) . . . . ?
N3 C11 C12 C13 0.2(9) . . . . ?
C10 C11 C12 C13 -178.5(6) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C11 N3 C15 C14 -0.2(10) . . . . ?
Eu1 N3 C15 C14 -160.9(6) . . . . ?
C13 C14 C15 N3 1.1(11) . . . . ?
C7 C8 C16 C21 42.7(9) . . . . ?
C9 C8 C16 C21 -133.1(6) . . . . ?
C7 C8 C16 C17 -141.1(7) . . . . ?
C9 C8 C16 C17 43.0(9) . . . . ?
C21 C16 C17 C18 4.2(9) . . . . ?
C8 C16 C17 C18 -171.9(6) . . . . ?
C21 C16 C17 S2 -176.5(5) . . . . ?
C8 C16 C17 S2 7.4(9) . . . . ?
O5 S2 C17 C18 94.9(5) . . . . ?
O4 S2 C17 C18 -26.8(6) . . . . ?
O6 S2 C17 C18 -145.5(5) . . . . ?
O5 S2 C17 C16 -84.4(6) . . . . ?
O4 S2 C17 C16 154.0(6) . . . . ?
O6 S2 C17 C16 35.2(6) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
S2 C17 C18 C19 -179.6(5) . . . . ?
C17 C18 C19 C20 -3.6(9) . . . . ?
C17 C18 C19 S1 173.2(5) . . . . ?
O2 S1 C19 C20 123.1(6) . . . . ?
O3 S1 C19 C20 -116.6(6) . . . . ?
O1 S1 C19 C20 1.8(6) . . . . ?
O2 S1 C19 C18 -53.5(6) . . . . ?
O3 S1 C19 C18 66.7(5) . . . . ?
O1 S1 C19 C18 -174.8(5) . . . . ?
C18 C19 C20 C21 3.4(10) . . . . ?
S1 C19 C20 C21 -173.2(5) . . . . ?
C17 C16 C21 C20 -4.4(10) . . . . ?
C8 C16 C21 C20 172.1(7) . . . . ?
C19 C20 C21 C16 0.7(11) . . . . ?
Eu1 O8 C22 O7 -11.4(14) 2_676 . . . ?
Eu1 O8 C22 C23 170.5(6) 2_676 . . . ?
Eu1 O7 C22 O8 -13.9(12) . . . . ?
Eu1 O7 C22 C23 164.2(6) . . . . ?
O8 C22 C23 C25 18.1(10) . . . . ?
O7 C22 C23 C25 -160.1(6) . . . . ?
O8 C22 C23 C24 -158.6(6) . . . . ?
O7 C22 C23 C24 23.2(10) . . . . ?
C25 C23 C24 C25 5.6(11) . . . 2_776 ?
C22 C23 C24 C25 -177.7(6) . . . 2_776 ?
C24 C23 C25 C24 -5.7(12) . . . 2_776 ?
C22 C23 C25 C24 177.5(6) . . . 2_776 ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.362
####################################################################### 
# 
# 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/. 
# 
# 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_Eu-OA-DSTP
_database_code_depnum_ccdc_archive 'CCDC 1016956'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H13 Eu N3 O8 S2'
_chemical_formula_sum            'C22 H13 Eu N3 O8 S2'
_chemical_formula_weight         663.43

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.080(6)
_cell_length_b                   18.657(5)
_cell_length_c                   13.864(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.570(4)
_cell_angle_gamma                90.00
_cell_volume                     4604(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6073
_cell_measurement_theta_min      2.1908
_cell_measurement_theta_max      27.5087

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5094
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5094
_reflns_number_gt                4258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0808P)²+22.5643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constru
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5094
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 -0.035 0.250 121 59 ' '
2 0.500 0.465 0.250 121 59 ' '
3 1.000 0.035 0.750 121 59 ' '
4 0.500 0.535 0.750 121 59 ' '
_platon_squeeze_details          
;
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.150776(19) 0.319520(18) 0.27520(2) 0.03348(15) Uani 1 1 d . . .
S1 S 0.04644(8) 0.38044(8) -0.60112(10) 0.0266(3) Uani 1 1 d . . .
S2 S 0.19039(11) 0.22950(10) -0.22385(13) 0.0425(5) Uani 1 1 d . . .
O1 O -0.0348(2) 0.3832(2) -0.6592(3) 0.0266(9) Uani 1 1 d . . .
O2 O 0.0812(3) 0.4462(3) -0.6089(4) 0.0593(17) Uani 1 1 d . . .
O3 O 0.0742(3) 0.3159(3) -0.6323(4) 0.0484(14) Uani 1 1 d . . .
O4 O 0.1423(4) 0.1694(3) -0.2337(6) 0.075(2) Uani 1 1 d . . .
O5 O 0.2349(3) 0.2545(4) -0.1141(4) 0.0646(18) Uani 1 1 d . . .
O6 O 0.2349(3) 0.2180(3) -0.2808(4) 0.0494(14) Uani 1 1 d . . .
O7 O 0.1880(4) 0.2155(4) 0.3889(5) 0.073(2) Uani 1 1 d . . .
O8 O 0.2574(3) 0.1539(4) 0.5418(4) 0.0585(16) Uani 1 1 d . . .
N1 N 0.0845(4) 0.2175(3) 0.1495(5) 0.0435(15) Uani 1 1 d . . .
N2 N 0.1307(3) 0.3320(3) 0.0805(4) 0.0271(11) Uani 1 1 d . . .
N3 N 0.2004(3) 0.4327(3) 0.2343(4) 0.0349(12) Uani 1 1 d . . .
C1 C 0.0588(6) 0.1620(5) 0.1862(8) 0.064(3) Uani 1 1 d . . .
H1A H 0.0728 0.1596 0.2616 0.077 Uiso 1 1 calc R . .
C2 C 0.0133(8) 0.1090(5) 0.1189(10) 0.093(4) Uani 1 1 d . . .
H2A H -0.0025 0.0704 0.1481 0.111 Uiso 1 1 calc R . .
C3 C -0.0091(9) 0.1123(5) 0.0091(10) 0.099(4) Uani 1 1 d . . .
H3A H -0.0430 0.0780 -0.0395 0.119 Uiso 1 1 calc R . .
C4 C 0.0193(8) 0.1672(5) -0.0285(9) 0.078(4) Uani 1 1 d . . .
H4A H 0.0072 0.1693 -0.1033 0.094 Uiso 1 1 calc R . .
C5 C 0.0651(5) 0.2189(4) 0.0428(6) 0.0432(18) Uani 1 1 d . . .
C6 C 0.0951(4) 0.2797(3) 0.0067(5) 0.0292(13) Uani 1 1 d . . .
C7 C 0.0880(4) 0.2833(3) -0.0991(5) 0.0304(13) Uani 1 1 d . . .
H7A H 0.0652 0.2451 -0.1490 0.036 Uiso 1 1 calc R . .
C8 C 0.1151(4) 0.3439(3) -0.1304(4) 0.0276(12) Uani 1 1 d . . .
C9 C 0.1472(3) 0.3973(3) -0.0548(4) 0.0262(12) Uani 1 1 d . . .
H9A H 0.1640 0.4397 -0.0745 0.031 Uiso 1 1 calc R . .
C10 C 0.1555(3) 0.3905(3) 0.0501(4) 0.0252(12) Uani 1 1 d . . .
C11 C 0.1947(3) 0.4459(3) 0.1338(4) 0.0280(13) Uani 1 1 d . . .
C12 C 0.2233(4) 0.5070(4) 0.1146(5) 0.0385(15) Uani 1 1 d . . .
H12A H 0.2182 0.5162 0.0441 0.046 Uiso 1 1 calc R . .
C13 C 0.2598(5) 0.5558(5) 0.1976(6) 0.053(2) Uani 1 1 d . . .
H13A H 0.2794 0.5988 0.1841 0.064 Uiso 1 1 calc R . .
C14 C 0.2676(5) 0.5423(5) 0.2991(7) 0.060(2) Uani 1 1 d . . .
H14A H 0.2929 0.5751 0.3572 0.072 Uiso 1 1 calc R . .
C15 C 0.2380(5) 0.4802(5) 0.3143(6) 0.058(2) Uani 1 1 d . . .
H15A H 0.2441 0.4700 0.3850 0.069 Uiso 1 1 calc R . .
C16 C 0.1044(3) 0.3508(3) -0.2442(4) 0.0256(12) Uani 1 1 d . . .
C17 C 0.1299(4) 0.3013(3) -0.2954(4) 0.0290(13) Uani 1 1 d . . .
C18 C 0.1117(4) 0.3099(3) -0.4056(5) 0.0286(13) Uani 1 1 d . . .
H18A H 0.1282 0.2757 -0.4407 0.034 Uiso 1 1 calc R . .
C19 C 0.0700(3) 0.3679(3) -0.4619(4) 0.0248(12) Uani 1 1 d . . .
C20 C 0.0476(4) 0.4191(3) -0.4099(5) 0.0351(15) Uani 1 1 d . . .
H20A H 0.0191 0.4595 -0.4490 0.042 Uiso 1 1 calc R . .
C21 C 0.0670(4) 0.4109(3) -0.3011(5) 0.0340(14) Uani 1 1 d . . .
H21A H 0.0542 0.4475 -0.2648 0.041 Uiso 1 1 calc R . .
C22 C 0.2351(5) 0.2123(5) 0.4818(7) 0.053(2) 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
Eu O6 2.365(5) 7 ?
Eu O7 2.392(5) . ?
Eu O8 2.399(5) 7_556 ?
Eu O3 2.418(5) 1_556 ?
Eu O1 2.440(4) 2_554 ?
Eu N1 2.507(7) . ?
Eu N3 2.509(6) . ?
Eu N2 2.549(5) . ?
Eu C22 3.132(9) 7_556 ?
Eu C22 3.253(9) . ?
Eu S1 3.4564(16) 1_556 ?
S1 O2 1.440(5) . ?
S1 O1 1.448(4) . ?
S1 O3 1.472(5) . ?
S1 C19 1.777(5) . ?
S1 Eu 3.4564(16) 1_554 ?
S2 O5 1.440(6) . ?
S2 O4 1.444(7) . ?
S2 O6 1.458(5) . ?
S2 C17 1.772(6) . ?
O1 Eu 2.440(4) 2_554 ?
O3 Eu 2.418(5) 1_554 ?
O6 Eu 2.365(5) 7 ?
O7 C22 1.195(10) . ?
O8 C22 1.317(10) . ?
O8 Eu 2.399(5) 7_556 ?
N1 C5 1.345(8) . ?
N1 C1 1.356(10) . ?
N2 C10 1.345(8) . ?
N2 C6 1.354(8) . ?
N3 C15 1.346(9) . ?
N3 C11 1.365(7) . ?
C1 C2 1.376(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.476(9) . ?
C6 C7 1.409(7) . ?
C7 C8 1.407(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.371(8) . ?
C8 C16 1.496(7) . ?
C9 C10 1.391(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.481(8) . ?
C11 C12 1.357(9) . ?
C12 C13 1.383(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.364(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.362(13) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.377(8) . ?
C16 C17 1.398(8) . ?
C17 C18 1.405(7) . ?
C18 C19 1.370(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(8) . ?
C20 C21 1.381(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C22 1.521(18) 7_556 ?
C22 Eu 3.132(9) 7_556 ?

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
O6 Eu O7 74.67(19) 7 . ?
O6 Eu O8 76.54(18) 7 7_556 ?
O7 Eu O8 67.5(3) . 7_556 ?
O6 Eu O3 145.09(15) 7 1_556 ?
O7 Eu O3 73.09(17) . 1_556 ?
O8 Eu O3 79.1(2) 7_556 1_556 ?
O6 Eu O1 141.35(14) 7 2_554 ?
O7 Eu O1 137.8(2) . 2_554 ?
O8 Eu O1 128.94(17) 7_556 2_554 ?
O3 Eu O1 73.49(14) 1_556 2_554 ?
O6 Eu N1 89.6(2) 7 . ?
O7 Eu N1 75.2(2) . . ?
O8 Eu N1 142.5(2) 7_556 . ?
O3 Eu N1 94.82(19) 1_556 . ?
O1 Eu N1 82.74(17) 2_554 . ?
O6 Eu N3 77.03(19) 7 . ?
O7 Eu N3 142.8(2) . . ?
O8 Eu N3 82.8(2) 7_556 . ?
O3 Eu N3 124.09(17) 1_556 . ?
O1 Eu N3 78.41(16) 2_554 . ?
N1 Eu N3 128.35(16) . . ?
O6 Eu N2 74.78(15) 7 . ?
O7 Eu N2 128.33(19) . . ?
O8 Eu N2 140.2(2) 7_556 . ?
O3 Eu N2 137.48(17) 1_556 . ?
O1 Eu N2 67.81(14) 2_554 . ?
N1 Eu N2 63.93(16) . . ?
N3 Eu N2 64.41(16) . . ?
O6 Eu C22 72.10(18) 7 7_556 ?
O7 Eu C22 44.5(2) . 7_556 ?
O8 Eu C22 23.0(2) 7_556 7_556 ?
O3 Eu C22 75.67(19) 1_556 7_556 ?
O1 Eu C22 143.26(16) 2_554 7_556 ?
N1 Eu C22 119.5(2) . 7_556 ?
N3 Eu C22 103.5(2) . 7_556 ?
N2 Eu C22 146.61(19) . 7_556 ?
O6 Eu C22 71.78(18) 7 . ?
O7 Eu C22 17.1(3) . . ?
O8 Eu C22 50.5(2) 7_556 . ?
O3 Eu C22 73.46(18) 1_556 . ?
O1 Eu C22 145.97(17) 2_554 . ?
N1 Eu C22 92.2(2) . . ?
N3 Eu C22 128.1(2) . . ?
N2 Eu C22 138.72(16) . . ?
C22 Eu C22 27.5(3) 7_556 . ?
O6 Eu S1 151.93(11) 7 1_556 ?
O7 Eu S1 90.93(13) . 1_556 ?
O8 Eu S1 75.69(14) 7_556 1_556 ?
O3 Eu S1 20.79(12) 1_556 1_556 ?
O1 Eu S1 63.53(9) 2_554 1_556 ?
N1 Eu S1 110.21(13) . 1_556 ?
N3 Eu S1 103.36(12) . 1_556 ?
N2 Eu S1 131.32(11) . 1_556 ?
C22 Eu S1 80.70(14) 7_556 1_556 ?
C22 Eu S1 87.33(13) . 1_556 ?
O2 S1 O1 112.9(3) . . ?
O2 S1 O3 114.3(4) . . ?
O1 S1 O3 110.3(3) . . ?
O2 S1 C19 107.4(3) . . ?
O1 S1 C19 105.9(2) . . ?
O3 S1 C19 105.3(3) . . ?
O2 S1 Eu 79.4(3) . 1_554 ?
O1 S1 Eu 121.44(16) . 1_554 ?
O3 S1 Eu 35.7(2) . 1_554 ?
C19 S1 Eu 125.3(2) . 1_554 ?
O5 S2 O4 114.4(4) . . ?
O5 S2 O6 112.6(3) . . ?
O4 S2 O6 112.7(4) . . ?
O5 S2 C17 106.0(3) . . ?
O4 S2 C17 106.2(4) . . ?
O6 S2 C17 103.9(3) . . ?
S1 O1 Eu 146.6(3) . 2_554 ?
S1 O3 Eu 123.6(3) . 1_554 ?
S2 O6 Eu 148.8(3) . 7 ?
C22 O7 Eu 126.9(7) . . ?
C22 O8 Eu 111.5(6) . 7_556 ?
C5 N1 C1 117.4(7) . . ?
C5 N1 Eu 122.7(5) . . ?
C1 N1 Eu 119.4(5) . . ?
C10 N2 C6 119.4(5) . . ?
C10 N2 Eu 120.4(4) . . ?
C6 N2 Eu 120.2(4) . . ?
C15 N3 C11 118.1(6) . . ?
C15 N3 Eu 119.9(5) . . ?
C11 N3 Eu 121.9(4) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 119.5(9) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 118.0(11) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C5 C4 C3 120.0(9) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 122.1(7) . . ?
N1 C5 C6 115.6(6) . . ?
C4 C5 C6 122.3(6) . . ?
N2 C6 C7 121.0(6) . . ?
N2 C6 C5 117.0(5) . . ?
C7 C6 C5 122.0(6) . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 C16 122.1(5) . . ?
C7 C8 C16 120.5(5) . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
N2 C10 C9 121.2(5) . . ?
N2 C10 C11 117.4(5) . . ?
C9 C10 C11 121.3(5) . . ?
C12 C11 N3 120.6(6) . . ?
C12 C11 C10 123.5(5) . . ?
N3 C11 C10 115.9(5) . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 117.8(7) . . ?
C15 C14 H14A 121.1 . . ?
C13 C14 H14A 121.1 . . ?
N3 C15 C14 123.5(7) . . ?
N3 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
C21 C16 C17 118.6(5) . . ?
C21 C16 C8 116.6(5) . . ?
C17 C16 C8 124.8(5) . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 S2 122.1(4) . . ?
C18 C17 S2 117.4(5) . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 S1 120.6(4) . . ?
C20 C19 S1 119.0(4) . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C16 C21 C20 121.2(6) . . ?
C16 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
O7 C22 O8 126.1(9) . . ?
O7 C22 C22 107.8(10) . 7_556 ?
O8 C22 C22 126.1(10) . 7_556 ?
O7 C22 Eu 171.3(7) . 7_556 ?
O8 C22 Eu 45.4(4) . 7_556 ?
C22 C22 Eu 80.7(7) 7_556 7_556 ?
O7 C22 Eu 36.0(5) . . ?
O8 C22 Eu 162.0(6) . . ?
C22 C22 Eu 71.8(6) 7_556 . ?
Eu C22 Eu 152.5(3) 7_556 . ?

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
O2 S1 O1 Eu 140.1(4) . . . 2_554 ?
O3 S1 O1 Eu 10.7(5) . . . 2_554 ?
C19 S1 O1 Eu -102.7(4) . . . 2_554 ?
Eu S1 O1 Eu 48.6(5) 1_554 . . 2_554 ?
O2 S1 O3 Eu -12.6(4) . . . 1_554 ?
O1 S1 O3 Eu 115.9(3) . . . 1_554 ?
C19 S1 O3 Eu -130.2(3) . . . 1_554 ?
O5 S2 O6 Eu 36.4(9) . . . 7 ?
O4 S2 O6 Eu -94.8(8) . . . 7 ?
C17 S2 O6 Eu 150.7(7) . . . 7 ?
O6 Eu O7 C22 77.8(7) 7 . . . ?
O8 Eu O7 C22 -3.7(6) 7_556 . . . ?
O3 Eu O7 C22 -88.6(7) 1_556 . . . ?
O1 Eu O7 C22 -127.5(6) 2_554 . . . ?
N1 Eu O7 C22 171.5(7) . . . . ?
N3 Eu O7 C22 36.0(8) . . . . ?
N2 Eu O7 C22 133.5(6) . . . . ?
C22 Eu O7 C22 -2.1(7) 7_556 . . . ?
S1 Eu O7 C22 -77.8(6) 1_556 . . . ?
O6 Eu N1 C5 -78.2(6) 7 . . . ?
O7 Eu N1 C5 -152.4(6) . . . . ?
O8 Eu N1 C5 -145.1(6) 7_556 . . . ?
O3 Eu N1 C5 136.5(6) 1_556 . . . ?
O1 Eu N1 C5 63.9(6) 2_554 . . . ?
N3 Eu N1 C5 -5.1(7) . . . . ?
N2 Eu N1 C5 -4.9(5) . . . . ?
C22 Eu N1 C5 -147.2(6) 7_556 . . . ?
C22 Eu N1 C5 -149.9(6) . . . . ?
S1 Eu N1 C5 122.1(6) 1_556 . . . ?
O6 Eu N1 C1 109.9(7) 7 . . . ?
O7 Eu N1 C1 35.6(7) . . . . ?
O8 Eu N1 C1 42.9(8) 7_556 . . . ?
O3 Eu N1 C1 -35.4(7) 1_556 . . . ?
O1 Eu N1 C1 -108.1(7) 2_554 . . . ?
N3 Eu N1 C1 -177.1(6) . . . . ?
N2 Eu N1 C1 -176.9(7) . . . . ?
C22 Eu N1 C1 40.8(7) 7_556 . . . ?
C22 Eu N1 C1 38.1(7) . . . . ?
S1 Eu N1 C1 -49.8(7) 1_556 . . . ?
O6 Eu N2 C10 -82.4(4) 7 . . . ?
O7 Eu N2 C10 -138.0(4) . . . . ?
O8 Eu N2 C10 -37.1(5) 7_556 . . . ?
O3 Eu N2 C10 113.7(5) 1_556 . . . ?
O1 Eu N2 C10 87.7(4) 2_554 . . . ?
N1 Eu N2 C10 -179.6(5) . . . . ?
N3 Eu N2 C10 0.3(4) . . . . ?
C22 Eu N2 C10 -74.8(5) 7_556 . . . ?
C22 Eu N2 C10 -119.1(4) . . . . ?
S1 Eu N2 C10 85.7(4) 1_556 . . . ?
O6 Eu N2 C6 97.5(5) 7 . . . ?
O7 Eu N2 C6 41.9(6) . . . . ?
O8 Eu N2 C6 142.7(4) 7_556 . . . ?
O3 Eu N2 C6 -66.4(5) 1_556 . . . ?
O1 Eu N2 C6 -92.4(5) 2_554 . . . ?
N1 Eu N2 C6 0.3(4) . . . . ?
N3 Eu N2 C6 -179.8(5) . . . . ?
C22 Eu N2 C6 105.0(5) 7_556 . . . ?
C22 Eu N2 C6 60.7(6) . . . . ?
S1 Eu N2 C6 -94.4(4) 1_556 . . . ?
O6 Eu N3 C15 -97.8(6) 7 . . . ?
O7 Eu N3 C15 -56.5(7) . . . . ?
O8 Eu N3 C15 -20.0(6) 7_556 . . . ?
O3 Eu N3 C15 51.5(6) 1_556 . . . ?
O1 Eu N3 C15 112.3(6) 2_554 . . . ?
N1 Eu N3 C15 -176.8(5) . . . . ?
N2 Eu N3 C15 -177.0(6) . . . . ?
C22 Eu N3 C15 -30.1(6) 7_556 . . . ?
C22 Eu N3 C15 -43.9(6) . . . . ?
S1 Eu N3 C15 53.3(6) 1_556 . . . ?
O6 Eu N3 C11 78.0(5) 7 . . . ?
O7 Eu N3 C11 119.3(5) . . . . ?
O8 Eu N3 C11 155.8(5) 7_556 . . . ?
O3 Eu N3 C11 -132.6(4) 1_556 . . . ?
O1 Eu N3 C11 -71.9(5) 2_554 . . . ?
N1 Eu N3 C11 -1.0(6) . . . . ?
N2 Eu N3 C11 -1.1(4) . . . . ?
C22 Eu N3 C11 145.7(5) 7_556 . . . ?
C22 Eu N3 C11 132.0(4) . . . . ?
S1 Eu N3 C11 -130.8(4) 1_556 . . . ?
C5 N1 C1 C2 -1.4(14) . . . . ?
Eu N1 C1 C2 171.0(9) . . . . ?
N1 C1 C2 C3 -1.5(19) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C1 N1 C5 C4 1.7(13) . . . . ?
Eu N1 C5 C4 -170.5(7) . . . . ?
C1 N1 C5 C6 -179.3(7) . . . . ?
Eu N1 C5 C6 8.6(9) . . . . ?
C3 C4 C5 N1 0.9(17) . . . . ?
C3 C4 C5 C6 -178.1(11) . . . . ?
C10 N2 C6 C7 4.3(8) . . . . ?
Eu N2 C6 C7 -175.6(4) . . . . ?
C10 N2 C6 C5 -176.4(6) . . . . ?
Eu N2 C6 C5 3.7(7) . . . . ?
N1 C5 C6 N2 -7.9(9) . . . . ?
C4 C5 C6 N2 171.2(8) . . . . ?
N1 C5 C6 C7 171.4(6) . . . . ?
C4 C5 C6 C7 -9.5(12) . . . . ?
N2 C6 C7 C8 -3.2(9) . . . . ?
C5 C6 C7 C8 177.6(6) . . . . ?
C6 C7 C8 C9 -0.3(9) . . . . ?
C6 C7 C8 C16 -176.5(6) . . . . ?
C7 C8 C9 C10 2.7(9) . . . . ?
C16 C8 C9 C10 178.8(5) . . . . ?
C6 N2 C10 C9 -1.9(8) . . . . ?
Eu N2 C10 C9 178.0(4) . . . . ?
C6 N2 C10 C11 -179.5(5) . . . . ?
Eu N2 C10 C11 0.4(7) . . . . ?
C8 C9 C10 N2 -1.7(9) . . . . ?
C8 C9 C10 C11 175.8(5) . . . . ?
C15 N3 C11 C12 -2.8(9) . . . . ?
Eu N3 C11 C12 -178.8(5) . . . . ?
C15 N3 C11 C10 177.7(6) . . . . ?
Eu N3 C11 C10 1.7(7) . . . . ?
N2 C10 C11 C12 179.2(6) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
N2 C10 C11 N3 -1.4(8) . . . . ?
C9 C10 C11 N3 -178.9(5) . . . . ?
N3 C11 C12 C13 1.1(10) . . . . ?
C10 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C14 0.6(12) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C11 N3 C15 C14 2.9(12) . . . . ?
Eu N3 C15 C14 179.0(7) . . . . ?
C13 C14 C15 N3 -1.2(14) . . . . ?
C9 C8 C16 C21 -53.2(9) . . . . ?
C7 C8 C16 C21 122.7(7) . . . . ?
C9 C8 C16 C17 126.3(7) . . . . ?
C7 C8 C16 C17 -57.7(9) . . . . ?
C21 C16 C17 C18 -5.6(10) . . . . ?
C8 C16 C17 C18 174.9(6) . . . . ?
C21 C16 C17 S2 170.5(5) . . . . ?
C8 C16 C17 S2 -9.1(9) . . . . ?
O5 S2 C17 C16 -30.2(7) . . . . ?
O4 S2 C17 C16 91.8(6) . . . . ?
O6 S2 C17 C16 -149.1(6) . . . . ?
O5 S2 C17 C18 145.9(6) . . . . ?
O4 S2 C17 C18 -92.1(6) . . . . ?
O6 S2 C17 C18 27.0(6) . . . . ?
C16 C17 C18 C19 1.2(10) . . . . ?
S2 C17 C18 C19 -174.9(5) . . . . ?
C17 C18 C19 C20 1.9(10) . . . . ?
C17 C18 C19 S1 179.7(5) . . . . ?
O2 S1 C19 C18 -117.0(6) . . . . ?
O1 S1 C19 C18 122.1(5) . . . . ?
O3 S1 C19 C18 5.2(6) . . . . ?
Eu S1 C19 C18 -27.8(6) 1_554 . . . ?
O2 S1 C19 C20 60.8(6) . . . . ?
O1 S1 C19 C20 -60.1(6) . . . . ?
O3 S1 C19 C20 -177.0(5) . . . . ?
Eu S1 C19 C20 150.0(4) 1_554 . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
S1 C19 C20 C21 -178.5(5) . . . . ?
C17 C16 C21 C20 6.8(10) . . . . ?
C8 C16 C21 C20 -173.6(6) . . . . ?
C19 C20 C21 C16 -3.8(11) . . . . ?
Eu O7 C22 O8 -176.6(5) . . . . ?
Eu O7 C22 C22 3.2(11) . . . 7_556 ?
Eu O7 C22 Eu 170(3) . . . 7_556 ?
Eu O8 C22 O7 -177.2(7) 7_556 . . . ?
Eu O8 C22 C22 3.1(12) 7_556 . . 7_556 ?
Eu O8 C22 Eu 176.2(15) 7_556 . . . ?
O6 Eu C22 O7 -97.1(7) 7 . . . ?
O8 Eu C22 O7 175.6(8) 7_556 . . . ?
O3 Eu C22 O7 86.2(7) 1_556 . . . ?
O1 Eu C22 O7 72.0(7) 2_554 . . . ?
N1 Eu C22 O7 -8.2(7) . . . . ?
N3 Eu C22 O7 -153.1(6) . . . . ?
N2 Eu C22 O7 -59.6(8) . . . . ?
C22 Eu C22 O7 176.8(11) 7_556 . . . ?
S1 Eu C22 O7 101.9(6) 1_556 . . . ?
O6 Eu C22 O8 -88.1(17) 7 . . . ?
O7 Eu C22 O8 9.0(14) . . . . ?
O8 Eu C22 O8 -175.5(18) 7_556 . . . ?
O3 Eu C22 O8 95.2(17) 1_556 . . . ?
O1 Eu C22 O8 81.0(17) 2_554 . . . ?
N1 Eu C22 O8 0.8(17) . . . . ?
N3 Eu C22 O8 -144.2(17) . . . . ?
N2 Eu C22 O8 -50.6(19) . . . . ?
C22 Eu C22 O8 -174(2) 7_556 . . . ?
S1 Eu C22 O8 110.9(17) 1_556 . . . ?
O6 Eu C22 C22 86.1(6) 7 . . 7_556 ?
O7 Eu C22 C22 -176.8(11) . . . 7_556 ?
O8 Eu C22 C22 -1.3(5) 7_556 . . 7_556 ?
O3 Eu C22 C22 -90.6(6) 1_556 . . 7_556 ?
O1 Eu C22 C22 -104.8(6) 2_554 . . 7_556 ?
N1 Eu C22 C22 175.0(6) . . . 7_556 ?
N3 Eu C22 C22 30.0(7) . . . 7_556 ?
N2 Eu C22 C22 123.6(5) . . . 7_556 ?
S1 Eu C22 C22 -74.9(6) 1_556 . . 7_556 ?
O6 Eu C22 Eu 86.1(6) 7 . . 7_556 ?
O7 Eu C22 Eu -176.8(11) . . . 7_556 ?
O8 Eu C22 Eu -1.3(5) 7_556 . . 7_556 ?
O3 Eu C22 Eu -90.6(6) 1_556 . . 7_556 ?
O1 Eu C22 Eu -104.8(6) 2_554 . . 7_556 ?
N1 Eu C22 Eu 175.0(6) . . . 7_556 ?
N3 Eu C22 Eu 30.0(7) . . . 7_556 ?
N2 Eu C22 Eu 123.6(5) . . . 7_556 ?
C22 Eu C22 Eu 0.0 7_556 . . 7_556 ?
S1 Eu C22 Eu -74.9(6) 1_556 . . 7_556 ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.162
####################################################################### 
# 
# 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/. 
# 
# 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_Tb-BDC-DSTP
_database_code_depnum_ccdc_archive 'CCDC 1016957'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 N3 O10 S2 Tb'
_chemical_formula_weight         744.47

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.803(3)
_cell_length_b                   12.027(3)
_cell_length_c                   12.040(3)
_cell_angle_alpha                109.6780(10)
_cell_angle_beta                 103.133(3)
_cell_angle_gamma                109.48
_cell_volume                     1283.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3785
_cell_measurement_theta_min      2.0105
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             734
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9754
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5444
_reflns_number_gt                4976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5444
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.53242(3) 0.96481(2) 0.68224(2) 0.01405(14) Uani 1 1 d . . .
S1 S 0.33969(16) 1.71558(13) 1.35511(13) 0.0160(3) Uani 1 1 d . . .
S2 S 0.30474(18) 1.23389(15) 1.24873(16) 0.0227(3) Uani 1 1 d . . .
O1W O -0.0967(10) 0.6218(9) 0.2779(8) 0.093(3) Uani 1 1 d . . .
O1 O 0.1871(6) 1.6471(5) 1.3002(5) 0.0394(13) Uani 1 1 d . . .
O2W O 0.7607(13) 0.5588(12) 0.4426(10) 0.110(4) Uani 1 1 d . . .
O2 O 0.4008(5) 1.7588(5) 1.4927(4) 0.0242(10) Uani 1 1 d . . .
O3 O 0.3978(6) 1.8213(4) 1.3210(5) 0.0305(11) Uani 1 1 d . . .
O4 O 0.2897(7) 1.2779(5) 1.3687(6) 0.0421(15) Uani 1 1 d . . .
O5 O 0.1725(5) 1.1472(5) 1.1394(6) 0.0370(13) Uani 1 1 d . . .
O6 O 0.4089(5) 1.1792(4) 1.2492(5) 0.0245(10) Uani 1 1 d . . .
O7 O 0.3315(5) 0.9776(6) 0.5806(5) 0.0340(12) Uani 1 1 d . . .
O8 O 0.3133(5) 1.0337(5) 0.4212(4) 0.0226(10) Uani 1 1 d U . .
N1 N 0.7735(6) 1.1361(5) 0.8681(5) 0.0207(11) Uani 1 1 d . . .
N2 N 0.5275(6) 1.1017(5) 0.8921(5) 0.0189(11) Uani 1 1 d . . .
N3 N 0.3258(6) 0.8572(5) 0.7431(5) 0.0199(11) Uani 1 1 d . . .
C1 C 0.8963(7) 1.1449(7) 0.8587(7) 0.0278(15) Uani 1 1 d . . .
H1A H 0.8958 1.0721 0.7980 0.033 Uiso 1 1 calc R . .
C2 C 1.0262(8) 1.2575(8) 0.9351(7) 0.0325(16) Uani 1 1 d . . .
H2A H 1.1105 1.2588 0.9278 0.039 Uiso 1 1 calc R . .
C3 C 1.0248(8) 1.3670(7) 1.0218(7) 0.0354(18) Uani 1 1 d . . .
H3A H 1.1077 1.4458 1.0702 0.043 Uiso 1 1 calc R . .
C4 C 0.9007(7) 1.3576(6) 1.0351(6) 0.0263(14) Uani 1 1 d . . .
H4A H 0.8997 1.4293 1.0960 0.032 Uiso 1 1 calc R . .
C5 C 0.7736(7) 1.2405(5) 0.9579(5) 0.0183(12) Uani 1 1 d . . .
C6 C 0.6365(7) 1.2216(6) 0.9719(5) 0.0204(13) Uani 1 1 d . . .
C7 C 0.6209(8) 1.3198(6) 1.0637(6) 0.0235(14) Uani 1 1 d . . .
H7A H 0.6981 1.4018 1.1180 0.028 Uiso 1 1 calc R . .
C8 C 0.4914(8) 1.2930(6) 1.0721(6) 0.0251(15) Uani 1 1 d . . .
C9 C 0.3777(8) 1.1651(6) 0.9900(6) 0.0233(14) Uani 1 1 d . . .
H9A H 0.2881 1.1442 0.9933 0.028 Uiso 1 1 calc R . .
C10 C 0.4013(6) 1.0744(6) 0.9073(6) 0.0147(11) Uani 1 1 d . . .
C11 C 0.2888(7) 0.9346(6) 0.8245(6) 0.0182(12) Uani 1 1 d . . .
C12 C 0.1576(7) 0.8882(7) 0.8342(7) 0.0255(14) Uani 1 1 d . . .
H12A H 0.1350 0.9448 0.8911 0.031 Uiso 1 1 calc R . .
C13 C 0.0611(8) 0.7573(7) 0.7587(7) 0.0331(17) Uani 1 1 d . . .
H13A H -0.0273 0.7244 0.7639 0.040 Uiso 1 1 calc R . .
C14 C 0.0976(8) 0.6772(7) 0.6766(7) 0.0292(15) Uani 1 1 d . . .
H14A H 0.0343 0.5886 0.6245 0.035 Uiso 1 1 calc R . .
C15 C 0.2302(8) 0.7296(6) 0.6717(7) 0.0285(15) Uani 1 1 d . . .
H15A H 0.2546 0.6737 0.6162 0.034 Uiso 1 1 calc R . .
C16 C 0.4643(7) 1.3964(6) 1.1553(6) 0.0194(13) Uani 1 1 d . . .
C17 C 0.3807(7) 1.3809(6) 1.2296(6) 0.0213(13) Uani 1 1 d . . .
C18 C 0.3500(7) 1.4807(6) 1.2930(6) 0.0202(12) Uani 1 1 d . . .
H18A H 0.2949 1.4684 1.3409 0.024 Uiso 1 1 calc R . .
C19 C 0.4003(7) 1.5993(6) 1.2861(6) 0.0192(13) Uani 1 1 d . . .
C20 C 0.4894(8) 1.6216(6) 1.2221(6) 0.0229(13) Uani 1 1 d . . .
H20A H 0.5260 1.7022 1.2199 0.028 Uiso 1 1 calc R . .
C21 C 0.5241(9) 1.5232(6) 1.1612(7) 0.0288(16) Uani 1 1 d . . .
H21A H 0.5889 1.5411 1.1227 0.035 Uiso 1 1 calc R . .
C22 C 0.2686(7) 1.0067(6) 0.5018(6) 0.0198(13) Uani 1 1 d . . .
C23 C 0.1297(7) 1.0050(7) 0.5002(6) 0.0211(13) Uani 1 1 d . . .
C24 C 0.0552(8) 0.9341(8) 0.5538(7) 0.0306(16) Uani 1 1 d . . .
H24A H 0.0927 0.8888 0.5889 0.037 Uiso 1 1 calc R . .
C25 C -0.0738(8) 0.9303(7) 0.5554(7) 0.0258(14) Uani 1 1 d . . .
H25A H -0.1220 0.8848 0.5933 0.031 Uiso 1 1 calc R . .
H1 H -0.1454 0.6262 0.3226 0.1215(12) Uiso 1 1 d R . .
H4 H 0.7943 0.6313 0.5069 0.1126(12) Uiso 1 1 d R . .
H2 H -0.0566 0.5893 0.3149 0.1253(16) Uiso 1 1 d R . .
H3 H 0.6726 0.5041 0.4060 0.1314(13) Uiso 1 1 d R . .


_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 O8 2.295(4) 2_676 ?
Tb1 O7 2.318(5) . ?
Tb1 O6 2.354(4) 2_677 ?
Tb1 O2 2.395(5) 1_544 ?
Tb1 O3 2.445(4) 2_687 ?
Tb1 N2 2.533(5) . ?
Tb1 N3 2.579(5) . ?
Tb1 N1 2.589(5) . ?
S1 O1 1.437(6) . ?
S1 O3 1.454(5) . ?
S1 O2 1.464(5) . ?
S1 C19 1.775(7) . ?
S2 O4 1.429(6) . ?
S2 O5 1.445(6) . ?
S2 O6 1.480(5) . ?
S2 C17 1.802(6) . ?
O1W H1 0.8359 . ?
O1W H2 0.8258 . ?
O2W H4 0.8356 . ?
O2W H3 0.8537 . ?
O2 Tb1 2.395(5) 1_566 ?
O3 Tb1 2.445(4) 2_687 ?
O6 Tb1 2.354(4) 2_677 ?
O7 C22 1.255(7) . ?
O8 C22 1.265(8) . ?
O8 Tb1 2.295(4) 2_676 ?
N1 C1 1.329(9) . ?
N1 C5 1.352(8) . ?
N2 C6 1.345(8) . ?
N2 C10 1.363(8) . ?
N3 C11 1.340(8) . ?
N3 C15 1.346(8) . ?
C1 C2 1.399(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.385(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.358(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.408(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.479(9) . ?
C6 C7 1.408(9) . ?
C7 C8 1.363(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.420(9) . ?
C8 C16 1.473(8) . ?
C9 C10 1.348(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.502(8) . ?
C11 C12 1.388(10) . ?
C12 C13 1.379(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.360(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(10) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C21 1.413(9) . ?
C16 C17 1.421(10) . ?
C17 C18 1.377(9) . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(10) . ?
C20 C21 1.384(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.490(9) . ?
C23 C25 1.377(9) 2_576 ?
C23 C24 1.393(9) . ?
C24 C25 1.384(10) . ?
C24 H24A 0.9300 . ?
C25 C23 1.377(9) 2_576 ?
C25 H25A 0.9300 . ?

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
O8 Tb1 O7 114.92(17) 2_676 . ?
O8 Tb1 O6 89.03(16) 2_676 2_677 ?
O7 Tb1 O6 138.89(17) . 2_677 ?
O8 Tb1 O2 76.85(17) 2_676 1_544 ?
O7 Tb1 O2 75.90(19) . 1_544 ?
O6 Tb1 O2 78.10(17) 2_677 1_544 ?
O8 Tb1 O3 77.38(17) 2_676 2_687 ?
O7 Tb1 O3 70.61(19) . 2_687 ?
O6 Tb1 O3 150.18(18) 2_677 2_687 ?
O2 Tb1 O3 123.03(16) 1_544 2_687 ?
O8 Tb1 N2 139.45(16) 2_676 . ?
O7 Tb1 N2 87.56(19) . . ?
O6 Tb1 N2 94.97(17) 2_677 . ?
O2 Tb1 N2 143.43(17) 1_544 . ?
O3 Tb1 N2 79.51(17) 2_687 . ?
O8 Tb1 N3 155.38(17) 2_676 . ?
O7 Tb1 N3 69.46(17) . . ?
O6 Tb1 N3 75.55(17) 2_677 . ?
O2 Tb1 N3 81.21(16) 1_544 . ?
O3 Tb1 N3 124.80(17) 2_687 . ?
N2 Tb1 N3 62.38(16) . . ?
O8 Tb1 N1 78.66(17) 2_676 . ?
O7 Tb1 N1 133.81(19) . . ?
O6 Tb1 N1 81.32(17) 2_677 . ?
O2 Tb1 N1 148.06(18) 1_544 . ?
O3 Tb1 N1 70.12(17) 2_687 . ?
N2 Tb1 N1 62.24(17) . . ?
N3 Tb1 N1 116.82(17) . . ?
O1 S1 O3 113.4(3) . . ?
O1 S1 O2 113.8(3) . . ?
O3 S1 O2 112.2(3) . . ?
O1 S1 C19 106.4(3) . . ?
O3 S1 C19 105.0(3) . . ?
O2 S1 C19 105.0(3) . . ?
O4 S2 O5 114.7(4) . . ?
O4 S2 O6 112.4(3) . . ?
O5 S2 O6 112.0(3) . . ?
O4 S2 C17 105.2(3) . . ?
O5 S2 C17 105.9(3) . . ?
O6 S2 C17 105.7(3) . . ?
H1 O1W H2 91.8 . . ?
H4 O2W H3 124.1 . . ?
S1 O2 Tb1 136.8(3) . 1_566 ?
S1 O3 Tb1 160.4(3) . 2_687 ?
S2 O6 Tb1 138.8(3) . 2_677 ?
C22 O7 Tb1 149.8(5) . . ?
C22 O8 Tb1 148.8(4) . 2_676 ?
C1 N1 C5 118.6(5) . . ?
C1 N1 Tb1 121.7(4) . . ?
C5 N1 Tb1 116.9(4) . . ?
C6 N2 C10 117.7(5) . . ?
C6 N2 Tb1 119.8(4) . . ?
C10 N2 Tb1 119.5(4) . . ?
C11 N3 C15 116.8(6) . . ?
C11 N3 Tb1 119.2(4) . . ?
C15 N3 Tb1 121.5(4) . . ?
N1 C1 C2 123.6(7) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 116.4(5) . . ?
C4 C5 C6 123.4(6) . . ?
N2 C6 C7 122.1(6) . . ?
N2 C6 C5 114.9(5) . . ?
C7 C6 C5 123.0(5) . . ?
C8 C7 C6 119.2(6) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 118.5(6) . . ?
C7 C8 C16 121.5(6) . . ?
C9 C8 C16 119.8(7) . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 N2 123.1(6) . . ?
C9 C10 C11 122.0(6) . . ?
N2 C10 C11 115.0(5) . . ?
N3 C11 C12 122.5(6) . . ?
N3 C11 C10 115.2(5) . . ?
C12 C11 C10 122.3(6) . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C12 118.8(7) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N3 C15 C14 123.5(6) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
C21 C16 C17 115.9(6) . . ?
C21 C16 C8 117.9(6) . . ?
C17 C16 C8 126.3(6) . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 S2 114.3(5) . . ?
C16 C17 S2 124.6(5) . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 S1 122.0(5) . . ?
C18 C19 S1 118.0(5) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C16 122.2(6) . . ?
C20 C21 H21A 118.9 . . ?
C16 C21 H21A 118.9 . . ?
O7 C22 O8 124.3(6) . . ?
O7 C22 C23 117.8(6) . . ?
O8 C22 C23 117.8(5) . . ?
C25 C23 C24 120.3(6) 2_576 . ?
C25 C23 C22 121.0(6) 2_576 . ?
C24 C23 C22 118.6(6) . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C23 C25 C24 118.8(6) 2_576 . ?
C23 C25 H25A 120.6 2_576 . ?
C24 C25 H25A 120.6 . . ?

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
O1 S1 O2 Tb1 -113.9(4) . . . 1_566 ?
O3 S1 O2 Tb1 16.5(5) . . . 1_566 ?
C19 S1 O2 Tb1 130.1(4) . . . 1_566 ?
O1 S1 O3 Tb1 76.1(11) . . . 2_687 ?
O2 S1 O3 Tb1 -54.5(11) . . . 2_687 ?
C19 S1 O3 Tb1 -168.1(10) . . . 2_687 ?
O4 S2 O6 Tb1 45.0(5) . . . 2_677 ?
O5 S2 O6 Tb1 -85.9(5) . . . 2_677 ?
C17 S2 O6 Tb1 159.3(4) . . . 2_677 ?
O8 Tb1 O7 C22 -19.9(10) 2_676 . . . ?
O6 Tb1 O7 C22 -140.2(9) 2_677 . . . ?
O2 Tb1 O7 C22 -87.8(10) 1_544 . . . ?
O3 Tb1 O7 C22 45.3(10) 2_687 . . . ?
N2 Tb1 O7 C22 125.1(10) . . . . ?
N3 Tb1 O7 C22 -173.6(10) . . . . ?
N1 Tb1 O7 C22 78.5(10) . . . . ?
O8 Tb1 N1 C1 -16.9(5) 2_676 . . . ?
O7 Tb1 N1 C1 -130.7(5) . . . . ?
O6 Tb1 N1 C1 73.8(5) 2_677 . . . ?
O2 Tb1 N1 C1 23.5(7) 1_544 . . . ?
O3 Tb1 N1 C1 -97.5(5) 2_687 . . . ?
N2 Tb1 N1 C1 174.2(5) . . . . ?
N3 Tb1 N1 C1 142.7(5) . . . . ?
O8 Tb1 N1 C5 143.6(4) 2_676 . . . ?
O7 Tb1 N1 C5 29.8(5) . . . . ?
O6 Tb1 N1 C5 -125.7(4) 2_677 . . . ?
O2 Tb1 N1 C5 -176.0(4) 1_544 . . . ?
O3 Tb1 N1 C5 63.0(4) 2_687 . . . ?
N2 Tb1 N1 C5 -25.3(4) . . . . ?
N3 Tb1 N1 C5 -56.8(5) . . . . ?
O8 Tb1 N2 C6 9.3(6) 2_676 . . . ?
O7 Tb1 N2 C6 -117.5(5) . . . . ?
O6 Tb1 N2 C6 103.7(5) 2_677 . . . ?
O2 Tb1 N2 C6 -179.6(4) 1_544 . . . ?
O3 Tb1 N2 C6 -46.7(5) 2_687 . . . ?
N3 Tb1 N2 C6 174.5(5) . . . . ?
N1 Tb1 N2 C6 26.2(4) . . . . ?
O8 Tb1 N2 C10 169.5(4) 2_676 . . . ?
O7 Tb1 N2 C10 42.7(4) . . . . ?
O6 Tb1 N2 C10 -96.2(4) 2_677 . . . ?
O2 Tb1 N2 C10 -19.5(6) 1_544 . . . ?
O3 Tb1 N2 C10 113.4(4) 2_687 . . . ?
N3 Tb1 N2 C10 -25.4(4) . . . . ?
N1 Tb1 N2 C10 -173.7(5) . . . . ?
O8 Tb1 N3 C11 -179.7(4) 2_676 . . . ?
O7 Tb1 N3 C11 -74.5(4) . . . . ?
O6 Tb1 N3 C11 127.5(5) 2_677 . . . ?
O2 Tb1 N3 C11 -152.7(5) 1_544 . . . ?
O3 Tb1 N3 C11 -28.3(5) 2_687 . . . ?
N2 Tb1 N3 C11 23.8(4) . . . . ?
N1 Tb1 N3 C11 55.2(5) . . . . ?
O8 Tb1 N3 C15 -18.2(8) 2_676 . . . ?
O7 Tb1 N3 C15 87.0(5) . . . . ?
O6 Tb1 N3 C15 -71.0(5) 2_677 . . . ?
O2 Tb1 N3 C15 8.9(5) 1_544 . . . ?
O3 Tb1 N3 C15 133.2(5) 2_687 . . . ?
N2 Tb1 N3 C15 -174.6(6) . . . . ?
N1 Tb1 N3 C15 -143.2(5) . . . . ?
C5 N1 C1 C2 -1.4(10) . . . . ?
Tb1 N1 C1 C2 158.8(6) . . . . ?
N1 C1 C2 C3 -2.4(11) . . . . ?
C1 C2 C3 C4 4.5(11) . . . . ?
C2 C3 C4 C5 -3.0(11) . . . . ?
C1 N1 C5 C4 3.0(9) . . . . ?
Tb1 N1 C5 C4 -158.2(5) . . . . ?
C1 N1 C5 C6 -174.9(6) . . . . ?
Tb1 N1 C5 C6 24.0(6) . . . . ?
C3 C4 C5 N1 -0.8(10) . . . . ?
C3 C4 C5 C6 176.9(6) . . . . ?
C10 N2 C6 C7 -3.7(9) . . . . ?
Tb1 N2 C6 C7 156.8(5) . . . . ?
C10 N2 C6 C5 174.7(5) . . . . ?
Tb1 N2 C6 C5 -24.8(7) . . . . ?
N1 C5 C6 N2 -0.3(8) . . . . ?
C4 C5 C6 N2 -178.1(6) . . . . ?
N1 C5 C6 C7 178.1(6) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
N2 C6 C7 C8 -0.2(9) . . . . ?
C5 C6 C7 C8 -178.5(6) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C6 C7 C8 C16 -172.6(6) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C16 C8 C9 C10 174.9(6) . . . . ?
C8 C9 C10 N2 -4.4(10) . . . . ?
C8 C9 C10 C11 175.5(6) . . . . ?
C6 N2 C10 C9 6.1(9) . . . . ?
Tb1 N2 C10 C9 -154.5(5) . . . . ?
C6 N2 C10 C11 -173.9(5) . . . . ?
Tb1 N2 C10 C11 25.6(6) . . . . ?
C15 N3 C11 C12 -1.4(9) . . . . ?
Tb1 N3 C11 C12 161.0(5) . . . . ?
C15 N3 C11 C10 176.9(6) . . . . ?
Tb1 N3 C11 C10 -20.7(7) . . . . ?
C9 C10 C11 N3 177.3(6) . . . . ?
N2 C10 C11 N3 -2.8(8) . . . . ?
C9 C10 C11 C12 -4.4(9) . . . . ?
N2 C10 C11 C12 175.5(6) . . . . ?
N3 C11 C12 C13 0.7(10) . . . . ?
C10 C11 C12 C13 -177.5(6) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 C15 0.2(11) . . . . ?
C11 N3 C15 C14 1.6(10) . . . . ?
Tb1 N3 C15 C14 -160.4(6) . . . . ?
C13 C14 C15 N3 -1.0(11) . . . . ?
C7 C8 C16 C21 40.0(9) . . . . ?
C9 C8 C16 C21 -134.5(7) . . . . ?
C7 C8 C16 C17 -141.3(7) . . . . ?
C9 C8 C16 C17 44.2(9) . . . . ?
C21 C16 C17 C18 5.9(9) . . . . ?
C8 C16 C17 C18 -172.8(6) . . . . ?
C21 C16 C17 S2 -174.8(5) . . . . ?
C8 C16 C17 S2 6.4(9) . . . . ?
O4 S2 C17 C18 -26.8(6) . . . . ?
O5 S2 C17 C18 95.1(5) . . . . ?
O6 S2 C17 C18 -145.9(5) . . . . ?
O4 S2 C17 C16 153.9(6) . . . . ?
O5 S2 C17 C16 -84.2(6) . . . . ?
O6 S2 C17 C16 34.8(6) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
S2 C17 C18 C19 -179.4(5) . . . . ?
C17 C18 C19 C20 -4.2(10) . . . . ?
C17 C18 C19 S1 173.0(5) . . . . ?
O1 S1 C19 C20 123.5(6) . . . . ?
O3 S1 C19 C20 3.0(6) . . . . ?
O2 S1 C19 C20 -115.5(6) . . . . ?
O1 S1 C19 C18 -53.6(6) . . . . ?
O3 S1 C19 C18 -174.1(5) . . . . ?
O2 S1 C19 C18 67.4(6) . . . . ?
C18 C19 C20 C21 2.3(10) . . . . ?
S1 C19 C20 C21 -174.7(6) . . . . ?
C19 C20 C21 C16 3.9(11) . . . . ?
C17 C16 C21 C20 -7.9(10) . . . . ?
C8 C16 C21 C20 171.0(7) . . . . ?
Tb1 O7 C22 O8 11.5(14) . . . . ?
Tb1 O7 C22 C23 -170.5(7) . . . . ?
Tb1 O8 C22 O7 12.5(13) 2_676 . . . ?
Tb1 O8 C22 C23 -165.4(6) 2_676 . . . ?
O7 C22 C23 C25 161.5(7) . . . 2_576 ?
O8 C22 C23 C25 -20.4(10) . . . 2_576 ?
O7 C22 C23 C24 -19.8(10) . . . . ?
O8 C22 C23 C24 158.2(6) . . . . ?
C25 C23 C24 C25 -1.8(12) 2_576 . . . ?
C22 C23 C24 C25 179.6(7) . . . . ?
C23 C24 C25 C23 1.8(12) . . . 2_576 ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.409
####################################################################### 
# 
# 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/. 
# 
# 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_Tb-OA-DSTP
_database_code_depnum_ccdc_archive 'CCDC 1016958'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H13 N3 O8 S2 Tb'
_chemical_formula_sum            'C22 H13 N3 O8 S2 Tb'
_chemical_formula_weight         670.39

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.929(7)
_cell_length_b                   18.593(6)
_cell_length_c                   13.833(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.925(4)
_cell_angle_gamma                90.00
_cell_volume                     4529(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6073
_cell_measurement_theta_min      2.1908
_cell_measurement_theta_max      27.5087

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5097
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5097
_reflns_number_gt                4491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+86.7691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTRU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5097
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 -0.030 0.250 105 42 ' '
2 0.500 0.470 0.250 105 42 ' '
3 0.500 0.530 0.750 105 41 ' '
4 1.000 1.030 0.750 105 41 ' '
_platon_squeeze_details          
;
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.15085(2) 0.31790(2) 0.27446(3) 0.02829(15) Uani 1 1 d . . .
S1 S 0.04627(10) 0.38172(9) -0.60121(13) 0.0214(4) Uani 1 1 d . . .
S2 S 0.19002(13) 0.22906(13) -0.22364(17) 0.0387(5) Uani 1 1 d . . .
O1 O 0.0794(3) 0.4485(3) -0.6090(4) 0.0341(13) Uani 1 1 d . . .
O2 O 0.0765(4) 0.3191(3) -0.6307(4) 0.0371(14) Uani 1 1 d . . .
O3 O -0.0365(3) 0.3822(3) -0.6612(4) 0.0230(10) Uani 1 1 d . . .
O4 O 0.1419(5) 0.1686(5) -0.2365(8) 0.071(3) Uani 1 1 d . . .
O5 O 0.2365(4) 0.2206(4) -0.2796(5) 0.0485(19) Uani 1 1 d . . .
O6 O 0.2357(4) 0.2535(4) -0.1127(5) 0.054(2) Uani 1 1 d . . .
O7 O 0.2408(4) 0.3436(4) 0.4562(5) 0.0456(16) Uani 1 1 d . . .
O8 O 0.3145(5) 0.2872(5) 0.6146(6) 0.061(2) Uani 1 1 d . . .
N1 N 0.2014(4) 0.4294(4) 0.2377(5) 0.0291(14) Uani 1 1 d . . .
N2 N 0.1306(4) 0.3316(3) 0.0815(5) 0.0262(13) Uani 1 1 d . . .
N3 N 0.0823(4) 0.2166(4) 0.1488(6) 0.0366(16) Uani 1 1 d . . .
C1 C 0.2393(5) 0.4761(6) 0.3196(8) 0.048(2) Uani 1 1 d . . .
H1A H 0.2441 0.4656 0.3898 0.057 Uiso 1 1 calc R . .
C2 C 0.2718(6) 0.5392(6) 0.3062(9) 0.057(3) Uani 1 1 d . . .
H2A H 0.2998 0.5702 0.3665 0.069 Uiso 1 1 calc R . .
C3 C 0.2624(6) 0.5558(5) 0.2022(8) 0.049(2) Uani 1 1 d . . .
H3A H 0.2819 0.5995 0.1896 0.059 Uiso 1 1 calc R . .
C4 C 0.2241(4) 0.5075(5) 0.1174(7) 0.039(2) Uani 1 1 d . . .
H4A H 0.2175 0.5174 0.0461 0.047 Uiso 1 1 calc R . .
C5 C 0.1962(4) 0.4456(4) 0.1377(6) 0.0271(16) Uani 1 1 d . . .
C6 C 0.1563(4) 0.3896(4) 0.0515(5) 0.0228(14) Uani 1 1 d . . .
C7 C 0.1490(4) 0.3977(4) -0.0528(6) 0.0266(15) Uani 1 1 d . . .
H7A H 0.1668 0.4400 -0.0719 0.032 Uiso 1 1 calc R . .
C8 C 0.1153(4) 0.3428(4) -0.1288(6) 0.0248(15) Uani 1 1 d . . .
C9 C 0.0881(4) 0.2831(4) -0.0980(6) 0.0273(16) Uani 1 1 d . . .
H9A H 0.0652 0.2446 -0.1480 0.033 Uiso 1 1 calc R . .
C10 C 0.0946(4) 0.2800(4) 0.0069(6) 0.0253(15) Uani 1 1 d . . .
C11 C 0.0651(6) 0.2188(5) 0.0417(7) 0.039(2) Uani 1 1 d . . .
C12 C 0.0174(7) 0.1673(5) -0.0289(10) 0.056(3) Uani 1 1 d . . .
H12A H 0.0061 0.1695 -0.1036 0.067 Uiso 1 1 calc R . .
C13 C -0.0148(8) 0.1125(6) 0.0037(11) 0.068(4) Uani 1 1 d . . .
H13A H -0.0516 0.0805 -0.0470 0.082 Uiso 1 1 calc R . .
C14 C 0.0100(8) 0.1079(6) 0.1139(12) 0.070(4) Uani 1 1 d . . .
H14A H -0.0043 0.0680 0.1430 0.084 Uiso 1 1 calc R . .
C15 C 0.0558(7) 0.1611(6) 0.1831(9) 0.056(3) Uani 1 1 d . . .
H15A H 0.0692 0.1583 0.2586 0.067 Uiso 1 1 calc R . .
C16 C 0.1047(4) 0.3522(4) -0.2423(5) 0.0233(14) Uani 1 1 d . . .
C17 C 0.0684(4) 0.3694(4) -0.4627(6) 0.0229(14) Uani 1 1 d . . .
C18 C 0.0497(5) 0.4209(4) -0.4093(6) 0.0328(18) Uani 1 1 d . . .
H18A H 0.0247 0.4634 -0.4470 0.039 Uiso 1 1 calc R . .
C19 C 0.0670(5) 0.4119(4) -0.2995(6) 0.0317(17) Uani 1 1 d . . .
H19A H 0.0523 0.4478 -0.2643 0.038 Uiso 1 1 calc R . .
C20 C 0.1112(4) 0.3104(4) -0.4053(6) 0.0239(15) Uani 1 1 d . . .
H20A H 0.1283 0.2766 -0.4404 0.029 Uiso 1 1 calc R . .
C21 C 0.1292(4) 0.3011(4) -0.2949(6) 0.0251(15) Uani 1 1 d . . .
C22 C 0.2658(6) 0.2867(5) 0.5192(9) 0.046(2) 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
Tb1 O5 2.325(6) 7 ?
Tb1 O7 2.354(6) . ?
Tb1 O8 2.378(7) 7_556 ?
Tb1 O3 2.393(5) 2_554 ?
Tb1 O2 2.395(6) 1_556 ?
Tb1 N1 2.460(7) . ?
Tb1 N3 2.492(8) . ?
Tb1 N2 2.518(6) . ?
S1 O1 1.434(6) . ?
S1 O2 1.454(6) . ?
S1 O3 1.459(5) . ?
S1 C17 1.768(7) . ?
S2 O4 1.434(9) . ?
S2 O6 1.443(7) . ?
S2 O5 1.468(6) . ?
S2 C21 1.765(8) . ?
O2 Tb1 2.395(6) 1_554 ?
O3 Tb1 2.393(5) 2_554 ?
O5 Tb1 2.325(6) 7 ?
O7 C22 1.311(12) . ?
O8 C22 1.219(13) . ?
O8 Tb1 2.378(7) 7_556 ?
N1 C1 1.344(11) . ?
N1 C5 1.370(10) . ?
N2 C6 1.341(10) . ?
N2 C10 1.343(10) . ?
N3 C15 1.343(13) . ?
N3 C11 1.356(11) . ?
C1 C2 1.395(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.396(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.363(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.501(10) . ?
C6 C7 1.389(10) . ?
C7 C8 1.391(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(11) . ?
C8 C16 1.493(10) . ?
C9 C10 1.397(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.462(12) . ?
C11 C12 1.379(14) . ?
C12 C13 1.388(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.367(18) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(17) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C19 1.366(10) . ?
C16 C21 1.415(10) . ?
C17 C18 1.362(11) . ?
C17 C20 1.388(10) . ?
C18 C19 1.401(10) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.406(10) . ?
C20 H20A 0.9500 . ?
C22 C22 1.49(2) 7_556 ?

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
O5 Tb1 O7 77.8(2) 7 . ?
O5 Tb1 O8 75.1(3) 7 7_556 ?
O7 Tb1 O8 68.4(3) . 7_556 ?
O5 Tb1 O3 141.56(19) 7 2_554 ?
O7 Tb1 O3 127.8(2) . 2_554 ?
O8 Tb1 O3 137.1(2) 7_556 2_554 ?
O5 Tb1 O2 145.27(19) 7 1_556 ?
O7 Tb1 O2 76.7(2) . 1_556 ?
O8 Tb1 O2 73.8(2) 7_556 1_556 ?
O3 Tb1 O2 73.17(18) 2_554 1_556 ?
O5 Tb1 N1 77.5(2) 7 . ?
O7 Tb1 N1 82.5(2) . . ?
O8 Tb1 N1 143.4(3) 7_556 . ?
O3 Tb1 N1 78.49(19) 2_554 . ?
O2 Tb1 N1 121.6(2) 1_556 . ?
O5 Tb1 N3 89.7(3) 7 . ?
O7 Tb1 N3 142.4(2) . . ?
O8 Tb1 N3 74.2(3) 7_556 . ?
O3 Tb1 N3 83.0(2) 2_554 . ?
O2 Tb1 N3 96.4(2) 1_556 . ?
N1 Tb1 N3 129.5(2) . . ?
O5 Tb1 N2 74.75(19) 7 . ?
O7 Tb1 N2 140.8(2) . . ?
O8 Tb1 N2 128.4(2) 7_556 . ?
O3 Tb1 N2 67.98(18) 2_554 . ?
O2 Tb1 N2 138.3(2) 1_556 . ?
N1 Tb1 N2 64.8(2) . . ?
N3 Tb1 N2 64.8(2) . . ?
O1 S1 O2 114.0(4) . . ?
O1 S1 O3 112.9(3) . . ?
O2 S1 O3 110.6(3) . . ?
O1 S1 C17 107.7(3) . . ?
O2 S1 C17 105.9(3) . . ?
O3 S1 C17 105.0(3) . . ?
O4 S2 O6 115.5(5) . . ?
O4 S2 O5 113.7(5) . . ?
O6 S2 O5 110.8(4) . . ?
O4 S2 C21 106.3(4) . . ?
O6 S2 C21 106.3(4) . . ?
O5 S2 C21 103.0(4) . . ?
S1 O2 Tb1 127.2(4) . 1_554 ?
S1 O3 Tb1 147.7(3) . 2_554 ?
S2 O5 Tb1 148.8(3) . 7 ?
C22 O7 Tb1 114.1(7) . . ?
C22 O8 Tb1 122.4(8) . 7_556 ?
C1 N1 C5 117.1(8) . . ?
C1 N1 Tb1 119.5(6) . . ?
C5 N1 Tb1 123.3(5) . . ?
C6 N2 C10 118.7(6) . . ?
C6 N2 Tb1 121.0(5) . . ?
C10 N2 Tb1 120.3(5) . . ?
C15 N3 C11 118.0(9) . . ?
C15 N3 Tb1 120.8(7) . . ?
C11 N3 Tb1 121.0(6) . . ?
N1 C1 C2 123.0(9) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.4(9) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 118.9(9) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 N1 123.2(7) . . ?
C4 C5 C6 122.5(7) . . ?
N1 C5 C6 114.3(7) . . ?
N2 C6 C7 122.7(7) . . ?
N2 C6 C5 116.7(6) . . ?
C7 C6 C5 120.6(7) . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 118.4(7) . . ?
C9 C8 C16 122.2(7) . . ?
C7 C8 C16 119.3(7) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 121.7(7) . . ?
N2 C10 C11 117.1(7) . . ?
C9 C10 C11 121.2(7) . . ?
N3 C11 C12 119.4(9) . . ?
N3 C11 C10 116.6(8) . . ?
C12 C11 C10 123.9(8) . . ?
C11 C12 C13 123.3(10) . . ?
C11 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C14 C13 C12 115.3(11) . . ?
C14 C13 H13A 122.4 . . ?
C12 C13 H13A 122.4 . . ?
C13 C14 C15 120.3(10) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
N3 C15 C14 123.2(10) . . ?
N3 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C19 C16 C21 118.5(7) . . ?
C19 C16 C8 118.1(7) . . ?
C21 C16 C8 123.3(6) . . ?
C18 C17 C20 119.7(7) . . ?
C18 C17 S1 120.3(5) . . ?
C20 C17 S1 119.7(5) . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C16 C19 C18 120.9(7) . . ?
C16 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C17 C20 C21 119.6(7) . . ?
C17 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C16 120.1(7) . . ?
C20 C21 S2 117.4(6) . . ?
C16 C21 S2 122.3(5) . . ?
O8 C22 O7 125.1(10) . . ?
O8 C22 C22 112.4(11) . 7_556 ?
O7 C22 C22 122.4(12) . 7_556 ?

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
O1 S1 O2 Tb1 -14.8(5) . . . 1_554 ?
O3 S1 O2 Tb1 113.7(4) . . . 1_554 ?
C17 S1 O2 Tb1 -133.0(4) . . . 1_554 ?
O1 S1 O3 Tb1 141.4(5) . . . 2_554 ?
O2 S1 O3 Tb1 12.3(7) . . . 2_554 ?
C17 S1 O3 Tb1 -101.6(6) . . . 2_554 ?
O4 S2 O5 Tb1 -89.8(10) . . . 7 ?
O6 S2 O5 Tb1 42.2(11) . . . 7 ?
C21 S2 O5 Tb1 155.6(9) . . . 7 ?
O5 Tb1 O7 C22 -74.2(6) 7 . . . ?
O8 Tb1 O7 C22 4.5(6) 7_556 . . . ?
O3 Tb1 O7 C22 138.0(5) 2_554 . . . ?
O2 Tb1 O7 C22 82.1(6) 1_556 . . . ?
N1 Tb1 O7 C22 -152.9(6) . . . . ?
N3 Tb1 O7 C22 -1.1(8) . . . . ?
N2 Tb1 O7 C22 -120.4(6) . . . . ?
O5 Tb1 N1 C1 -98.6(7) 7 . . . ?
O7 Tb1 N1 C1 -19.5(7) . . . . ?
O8 Tb1 N1 C1 -56.3(8) 7_556 . . . ?
O3 Tb1 N1 C1 111.6(7) 2_554 . . . ?
O2 Tb1 N1 C1 49.8(7) 1_556 . . . ?
N3 Tb1 N1 C1 -177.6(6) . . . . ?
N2 Tb1 N1 C1 -177.4(7) . . . . ?
O5 Tb1 N1 C5 78.3(6) 7 . . . ?
O7 Tb1 N1 C5 157.3(6) . . . . ?
O8 Tb1 N1 C5 120.5(6) 7_556 . . . ?
O3 Tb1 N1 C5 -71.5(6) 2_554 . . . ?
O2 Tb1 N1 C5 -133.4(5) 1_556 . . . ?
N3 Tb1 N1 C5 -0.8(7) . . . . ?
N2 Tb1 N1 C5 -0.6(5) . . . . ?
O5 Tb1 N2 C6 -82.3(5) 7 . . . ?
O7 Tb1 N2 C6 -35.3(7) . . . . ?
O8 Tb1 N2 C6 -138.5(5) 7_556 . . . ?
O3 Tb1 N2 C6 88.1(5) 2_554 . . . ?
O2 Tb1 N2 C6 110.8(6) 1_556 . . . ?
N1 Tb1 N2 C6 0.8(5) . . . . ?
N3 Tb1 N2 C6 -179.3(6) . . . . ?
O5 Tb1 N2 C10 96.7(6) 7 . . . ?
O7 Tb1 N2 C10 143.7(5) . . . . ?
O8 Tb1 N2 C10 40.5(6) 7_556 . . . ?
O3 Tb1 N2 C10 -92.9(5) 2_554 . . . ?
O2 Tb1 N2 C10 -70.3(6) 1_556 . . . ?
N1 Tb1 N2 C10 179.8(6) . . . . ?
N3 Tb1 N2 C10 -0.3(5) . . . . ?
O5 Tb1 N3 C15 109.6(8) 7 . . . ?
O7 Tb1 N3 C15 40.4(9) . . . . ?
O8 Tb1 N3 C15 35.0(8) 7_556 . . . ?
O3 Tb1 N3 C15 -108.2(8) 2_554 . . . ?
O2 Tb1 N3 C15 -36.1(8) 1_556 . . . ?
N1 Tb1 N3 C15 -177.0(7) . . . . ?
N2 Tb1 N3 C15 -177.1(8) . . . . ?
O5 Tb1 N3 C11 -75.9(7) 7 . . . ?
O7 Tb1 N3 C11 -145.2(6) . . . . ?
O8 Tb1 N3 C11 -150.5(7) 7_556 . . . ?
O3 Tb1 N3 C11 66.2(6) 2_554 . . . ?
O2 Tb1 N3 C11 138.3(6) 1_556 . . . ?
N1 Tb1 N3 C11 -2.5(8) . . . . ?
N2 Tb1 N3 C11 -2.7(6) . . . . ?
C5 N1 C1 C2 0.8(14) . . . . ?
Tb1 N1 C1 C2 177.8(8) . . . . ?
N1 C1 C2 C3 2.2(17) . . . . ?
C1 C2 C3 C4 -2.9(16) . . . . ?
C2 C3 C4 C5 0.6(14) . . . . ?
C3 C4 C5 N1 2.5(12) . . . . ?
C3 C4 C5 C6 -178.0(8) . . . . ?
C1 N1 C5 C4 -3.2(11) . . . . ?
Tb1 N1 C5 C4 179.9(6) . . . . ?
C1 N1 C5 C6 177.3(7) . . . . ?
Tb1 N1 C5 C6 0.4(8) . . . . ?
C10 N2 C6 C7 -1.7(10) . . . . ?
Tb1 N2 C6 C7 177.3(5) . . . . ?
C10 N2 C6 C5 -179.9(6) . . . . ?
Tb1 N2 C6 C5 -0.9(8) . . . . ?
C4 C5 C6 N2 -179.1(7) . . . . ?
N1 C5 C6 N2 0.4(9) . . . . ?
C4 C5 C6 C7 2.6(11) . . . . ?
N1 C5 C6 C7 -177.9(6) . . . . ?
N2 C6 C7 C8 -1.5(11) . . . . ?
C5 C6 C7 C8 176.6(6) . . . . ?
C6 C7 C8 C9 2.0(10) . . . . ?
C6 C7 C8 C16 177.8(6) . . . . ?
C7 C8 C9 C10 0.6(11) . . . . ?
C16 C8 C9 C10 -175.1(7) . . . . ?
C6 N2 C10 C9 4.5(10) . . . . ?
Tb1 N2 C10 C9 -174.5(5) . . . . ?
C6 N2 C10 C11 -178.0(7) . . . . ?
Tb1 N2 C10 C11 3.0(9) . . . . ?
C8 C9 C10 N2 -3.9(11) . . . . ?
C8 C9 C10 C11 178.6(7) . . . . ?
C15 N3 C11 C12 4.4(14) . . . . ?
Tb1 N3 C11 C12 -170.3(8) . . . . ?
C15 N3 C11 C10 179.9(9) . . . . ?
Tb1 N3 C11 C10 5.2(10) . . . . ?
N2 C10 C11 N3 -5.4(11) . . . . ?
C9 C10 C11 N3 172.2(7) . . . . ?
N2 C10 C11 C12 169.9(9) . . . . ?
C9 C10 C11 C12 -12.5(13) . . . . ?
N3 C11 C12 C13 0.2(17) . . . . ?
C10 C11 C12 C13 -175.0(11) . . . . ?
C11 C12 C13 C14 -7(2) . . . . ?
C12 C13 C14 C15 8(2) . . . . ?
C11 N3 C15 C14 -2.4(16) . . . . ?
Tb1 N3 C15 C14 172.3(9) . . . . ?
C13 C14 C15 N3 -4(2) . . . . ?
C9 C8 C16 C19 121.4(8) . . . . ?
C7 C8 C16 C19 -54.2(10) . . . . ?
C9 C8 C16 C21 -56.2(11) . . . . ?
C7 C8 C16 C21 128.2(8) . . . . ?
O1 S1 C17 C18 55.3(7) . . . . ?
O2 S1 C17 C18 177.6(7) . . . . ?
O3 S1 C17 C18 -65.3(7) . . . . ?
O1 S1 C17 C20 -118.5(6) . . . . ?
O2 S1 C17 C20 3.8(7) . . . . ?
O3 S1 C17 C20 120.9(6) . . . . ?
C20 C17 C18 C19 -6.1(13) . . . . ?
S1 C17 C18 C19 -179.9(7) . . . . ?
C21 C16 C19 C18 3.0(12) . . . . ?
C8 C16 C19 C18 -174.7(8) . . . . ?
C17 C18 C19 C16 1.7(13) . . . . ?
C18 C17 C20 C21 5.7(11) . . . . ?
S1 C17 C20 C21 179.6(6) . . . . ?
C17 C20 C21 C16 -1.0(11) . . . . ?
C17 C20 C21 S2 -175.1(6) . . . . ?
C19 C16 C21 C20 -3.3(11) . . . . ?
C8 C16 C21 C20 174.3(7) . . . . ?
C19 C16 C21 S2 170.5(6) . . . . ?
C8 C16 C21 S2 -11.9(11) . . . . ?
O4 S2 C21 C20 -91.2(7) . . . . ?
O6 S2 C21 C20 145.2(6) . . . . ?
O5 S2 C21 C20 28.6(7) . . . . ?
O4 S2 C21 C16 94.8(8) . . . . ?
O6 S2 C21 C16 -28.8(8) . . . . ?
O5 S2 C21 C16 -145.4(7) . . . . ?
Tb1 O8 C22 O7 175.2(6) 7_556 . . . ?
Tb1 O8 C22 C22 -2.5(13) 7_556 . . 7_556 ?
Tb1 O7 C22 O8 177.0(8) . . . . ?
Tb1 O7 C22 C22 -5.5(13) . . . 7_556 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.192
