# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
# 
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data_elt3-13
_database_code_depnum_ccdc_archive 'CCDC 2379781'
loop_
_audit_author_name
_audit_author_address
'Ksenia Smirnova'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H5 Cl4 Eu N2 O7 S2'
_chemical_formula_sum            'C10 H5 Cl4 Eu N2 O7 S2'
_chemical_formula_weight         623.04
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.1427(15)
_cell_length_b                   7.0058(8)
_cell_length_c                   36.927(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3400.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1188
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.8561.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            15409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2325
_reflns_number_total             3478
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.66629(3) 0.84755(6) 0.43227(2) 0.01514(13) Uani 1 1 d . . . . .
S1 S 0.51391(15) 0.6190(3) 0.35257(5) 0.0209(5) Uani 1 1 d . . . . .
Cl3 Cl 1.02115(17) 0.7470(3) 0.24217(6) 0.0294(5) Uani 1 1 d . . . . .
Cl4 Cl 1.04381(15) 0.5981(3) 0.32660(6) 0.0272(5) Uani 1 1 d . . . . .
Cl2 Cl 0.21706(15) 0.6861(3) 0.39195(6) 0.0250(5) Uani 1 1 d . . . . .
Cl1 Cl 0.31803(16) 0.5296(3) 0.31477(6) 0.0298(5) Uani 1 1 d . . . . .
S2 S 0.80589(18) 0.8256(4) 0.26577(6) 0.0302(6) Uani 1 1 d . . . . .
O6 O 0.6662(4) 0.1897(7) 0.44999(14) 0.0141(12) Uani 1 1 d . . . . .
O7 O 0.6901(4) 0.8515(8) 0.49742(14) 0.0232(13) Uani 1 1 d . . . . .
H7A H 0.6748 0.9642 0.5057 0.035 Uiso 1 1 d R U . . .
H7B H 0.7545 0.8381 0.5023 0.035 Uiso 1 1 d R U . . .
O2 O 0.3340(4) 0.8360(8) 0.45910(15) 0.0238(13) Uani 1 1 d . . . . .
O1 O 0.5028(4) 0.8723(8) 0.45670(14) 0.0213(13) Uani 1 1 d . . . . .
O5 O 0.6585(4) 0.5009(8) 0.44076(15) 0.0228(13) Uani 1 1 d . . . . .
O3 O 0.7327(4) 0.7141(9) 0.37838(14) 0.0288(15) Uani 1 1 d . . . . .
O4 O 0.8789(5) 0.5534(9) 0.38197(16) 0.0317(16) Uani 1 1 d . . . . .
C1 C 0.4174(6) 0.8226(11) 0.4446(2) 0.0182(18) Uani 1 1 d . . . . .
N1 N 0.5160(5) 0.7119(9) 0.39397(17) 0.0185(15) Uani 1 1 d . . . . .
C9 C 0.6155(6) 0.3433(12) 0.4492(2) 0.0190(18) Uani 1 1 d . . . . .
C10 C 0.5010(7) 0.3401(12) 0.4573(3) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.4630 0.3293 0.4346 0.042 Uiso 1 1 calc R U . . .
H10B H 0.4817 0.4584 0.4697 0.042 Uiso 1 1 calc R U . . .
H10C H 0.4853 0.2306 0.4729 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3450(6) 0.6769(11) 0.3830(2) 0.0186(18) Uani 1 1 d . . . . .
N2 N 0.7652(5) 0.7852(10) 0.30658(19) 0.0254(17) Uani 1 1 d . . . . .
C7 C 0.9331(6) 0.6825(11) 0.3083(2) 0.0160(17) Uani 1 1 d . . . . .
C6 C 0.8389(6) 0.7076(11) 0.3268(2) 0.0162(17) Uani 1 1 d . . . . .
C4 C 0.3843(6) 0.6086(11) 0.3513(2) 0.0178(18) Uani 1 1 d . . . . .
C2 C 0.4233(6) 0.7332(11) 0.4066(2) 0.0164(17) Uani 1 1 d . . . . .
C5 C 0.8156(6) 0.6542(13) 0.3660(2) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.9257(6) 0.7452(13) 0.2738(2) 0.023(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
Eu1 Eu1 4.1366(5) 8_755 ?
Eu1 O6 2.549(5) 8_765 ?
Eu1 O6 2.485(5) 1_565 ?
Eu1 O7 2.426(5) . ?
Eu1 O1 2.337(5) . ?
Eu1 O5 2.560(6) 8_765 ?
Eu1 O5 2.451(5) . ?
Eu1 O3 2.365(5) . ?
Eu1 O4 2.425(6) 8_765 ?
Eu1 N1 2.609(6) . ?
S1 N1 1.662(6) . ?
S1 C4 1.706(8) . ?
Cl3 C8 1.713(8) . ?
Cl4 C7 1.710(8) . ?
Cl2 C3 1.715(8) . ?
Cl1 C4 1.697(8) . ?
S2 N2 1.624(7) . ?
S2 C8 1.698(8) . ?
O6 Eu1 2.549(5) 8_755 ?
O6 Eu1 2.485(5) 1_545 ?
O6 C9 1.266(9) . ?
O7 H7A 0.8705 . ?
O7 H7B 0.8703 . ?
O2 C1 1.222(9) . ?
O1 C1 1.257(9) . ?
O5 Eu1 2.560(5) 8_755 ?
O5 C9 1.279(9) . ?
O3 C5 1.255(10) . ?
O4 Eu1 2.425(6) 8_755 ?
O4 C5 1.241(10) . ?
C1 C2 1.540(11) . ?
N1 C2 1.312(9) . ?
C9 Eu1 2.935(8) 8_755 ?
C9 C10 1.534(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 C4 1.365(11) . ?
C3 C2 1.406(11) . ?
N2 C6 1.338(10) . ?
C7 C6 1.425(10) . ?
C7 C8 1.352(10) . ?
C6 C5 1.525(11) . ?
C5 Eu1 3.266(9) 8_755 ?

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 Eu1 Eu1 34.23(11) 8_765 8_755 ?
O6 Eu1 Eu1 144.81(12) 1_565 8_755 ?
O6 Eu1 O6 110.57(14) 1_565 8_765 ?
O6 Eu1 O5 64.11(17) 1_565 8_765 ?
O6 Eu1 O5 51.24(17) 8_765 8_765 ?
O6 Eu1 N1 119.58(19) 1_565 . ?
O6 Eu1 N1 129.43(19) 8_765 . ?
O7 Eu1 Eu1 86.62(13) . 8_755 ?
O7 Eu1 O6 68.83(17) . 8_765 ?
O7 Eu1 O6 74.20(18) . 1_565 ?
O7 Eu1 O5 83.68(19) . . ?
O7 Eu1 O5 75.97(18) . 8_765 ?
O7 Eu1 N1 129.8(2) . . ?
O1 Eu1 Eu1 123.51(14) . 8_755 ?
O1 Eu1 O6 79.99(18) . 1_565 ?
O1 Eu1 O6 136.65(18) . 8_765 ?
O1 Eu1 O7 74.64(19) . . ?
O1 Eu1 O5 89.20(19) . . ?
O1 Eu1 O5 138.46(18) . 8_765 ?
O1 Eu1 O3 133.9(2) . . ?
O1 Eu1 O4 91.5(2) . 8_765 ?
O1 Eu1 N1 62.62(19) . . ?
O5 Eu1 Eu1 82.94(12) 8_765 8_755 ?
O5 Eu1 Eu1 35.22(13) . 8_755 ?
O5 Eu1 O6 64.73(17) . 8_765 ?
O5 Eu1 O6 157.25(18) . 1_565 ?
O5 Eu1 O5 115.95(14) . 8_765 ?
O5 Eu1 N1 71.2(2) . . ?
O5 Eu1 N1 154.20(19) 8_765 . ?
O3 Eu1 Eu1 57.94(15) . 8_755 ?
O3 Eu1 O6 127.1(2) . 1_565 ?
O3 Eu1 O6 74.10(18) . 8_765 ?
O3 Eu1 O7 142.29(19) . . ?
O3 Eu1 O5 86.40(19) . 8_765 ?
O3 Eu1 O5 74.4(2) . . ?
O3 Eu1 O4 71.4(2) . 8_765 ?
O3 Eu1 N1 71.3(2) . . ?
O4 Eu1 Eu1 129.32(16) 8_765 8_755 ?
O4 Eu1 O6 68.16(19) 8_765 1_565 ?
O4 Eu1 O6 131.76(19) 8_765 8_765 ?
O4 Eu1 O7 141.6(2) 8_765 . ?
O4 Eu1 O5 93.70(18) 8_765 8_765 ?
O4 Eu1 O5 132.61(19) 8_765 . ?
O4 Eu1 N1 67.4(2) 8_765 . ?
N1 Eu1 Eu1 95.42(15) . 8_755 ?
N1 S1 C4 93.4(4) . . ?
N2 S2 C8 94.9(4) . . ?
Eu1 O6 Eu1 110.51(19) 1_545 8_755 ?
C9 O6 Eu1 94.6(4) . 8_755 ?
C9 O6 Eu1 144.5(5) . 1_545 ?
Eu1 O7 H7A 109.3 . . ?
Eu1 O7 H7B 109.3 . . ?
H7A O7 H7B 104.5 . . ?
C1 O1 Eu1 131.6(5) . . ?
Eu1 O5 Eu1 111.3(2) . 8_755 ?
C9 O5 Eu1 93.7(5) . 8_755 ?
C9 O5 Eu1 154.8(5) . . ?
C5 O3 Eu1 139.5(5) . . ?
C5 O4 Eu1 122.6(5) . 8_755 ?
O2 C1 O1 128.6(8) . . ?
O2 C1 C2 118.4(7) . . ?
O1 C1 C2 113.0(7) . . ?
S1 N1 Eu1 130.8(3) . . ?
C2 N1 Eu1 118.0(5) . . ?
C2 N1 S1 110.9(6) . . ?
O6 C9 Eu1 60.0(4) . 8_755 ?
O6 C9 O5 120.5(7) . . ?
O6 C9 C10 119.9(7) . . ?
O5 C9 Eu1 60.5(4) . 8_755 ?
O5 C9 C10 119.6(7) . . ?
C10 C9 Eu1 179.0(6) . 8_755 ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 Cl2 123.3(6) . . ?
C4 C3 C2 110.7(7) . . ?
C2 C3 Cl2 126.0(6) . . ?
C6 N2 S2 110.5(5) . . ?
C6 C7 Cl4 126.3(6) . . ?
C8 C7 Cl4 123.1(6) . . ?
C8 C7 C6 110.5(7) . . ?
N2 C6 C7 114.3(7) . . ?
N2 C6 C5 118.9(7) . . ?
C7 C6 C5 126.8(7) . . ?
Cl1 C4 S1 123.3(5) . . ?
C3 C4 S1 109.8(6) . . ?
C3 C4 Cl1 126.9(6) . . ?
N1 C2 C1 114.7(7) . . ?
N1 C2 C3 115.3(7) . . ?
C3 C2 C1 130.0(7) . . ?
O3 C5 Eu1 90.5(5) . 8_755 ?
O3 C5 C6 116.0(8) . . ?
O4 C5 Eu1 38.7(4) . 8_755 ?
O4 C5 O3 126.8(8) . . ?
O4 C5 C6 117.2(7) . . ?
C6 C5 Eu1 149.1(6) . 8_755 ?
S2 C8 Cl3 123.9(5) . . ?
C7 C8 Cl3 126.3(7) . . ?
C7 C8 S2 109.8(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
Eu1 O6 C9 Eu1 -135.8(8) 1_545 . . 8_755 ?
Eu1 O6 C9 O5 -135.3(7) 1_545 . . . ?
Eu1 O6 C9 O5 0.5(8) 8_755 . . . ?
Eu1 O6 C9 C10 43.1(12) 1_545 . . . ?
Eu1 O6 C9 C10 178.9(7) 8_755 . . . ?
Eu1 O1 C1 O2 178.4(6) . . . . ?
Eu1 O1 C1 C2 -1.4(10) . . . . ?
Eu1 O5 C9 Eu1 -173.5(13) . . . 8_755 ?
Eu1 O5 C9 O6 -0.5(8) 8_755 . . . ?
Eu1 O5 C9 O6 -174.0(8) . . . . ?
Eu1 O5 C9 C10 -178.9(7) 8_755 . . . ?
Eu1 O5 C9 C10 7.7(17) . . . . ?
Eu1 O3 C5 Eu1 57.3(8) . . . 8_755 ?
Eu1 O3 C5 O4 42.5(15) . . . . ?
Eu1 O3 C5 C6 -139.1(7) . . . . ?
Eu1 O4 C5 O3 24.0(12) 8_755 . . . ?
Eu1 O4 C5 C6 -154.3(5) 8_755 . . . ?
Eu1 N1 C2 C1 -5.0(9) . . . . ?
Eu1 N1 C2 C3 173.1(5) . . . . ?
S1 N1 C2 C1 -178.8(5) . . . . ?
S1 N1 C2 C3 -0.7(9) . . . . ?
Cl4 C7 C6 N2 176.8(6) . . . . ?
Cl4 C7 C6 C5 -3.7(12) . . . . ?
Cl4 C7 C8 Cl3 1.7(12) . . . . ?
Cl4 C7 C8 S2 -177.8(5) . . . . ?
Cl2 C3 C4 S1 -179.1(5) . . . . ?
Cl2 C3 C4 Cl1 2.6(11) . . . . ?
Cl2 C3 C2 C1 -2.8(13) . . . . ?
Cl2 C3 C2 N1 179.5(6) . . . . ?
S2 N2 C6 C7 0.9(9) . . . . ?
S2 N2 C6 C5 -178.7(6) . . . . ?
O2 C1 C2 N1 -175.5(7) . . . . ?
O2 C1 C2 C3 6.8(13) . . . . ?
O1 C1 C2 N1 4.2(10) . . . . ?
O1 C1 C2 C3 -173.5(8) . . . . ?
N1 S1 C4 Cl1 178.2(5) . . . . ?
N1 S1 C4 C3 -0.1(6) . . . . ?
N2 S2 C8 Cl3 -178.2(6) . . . . ?
N2 S2 C8 C7 1.4(7) . . . . ?
N2 C6 C5 Eu1 136.0(9) . . . 8_755 ?
N2 C6 C5 O3 -10.7(11) . . . . ?
N2 C6 C5 O4 167.8(8) . . . . ?
C7 C6 C5 Eu1 -43.5(14) . . . 8_755 ?
C7 C6 C5 O3 169.8(8) . . . . ?
C7 C6 C5 O4 -11.6(12) . . . . ?
C6 C7 C8 Cl3 178.5(6) . . . . ?
C6 C7 C8 S2 -1.1(9) . . . . ?
C4 S1 N1 Eu1 -172.3(4) . . . . ?
C4 S1 N1 C2 0.5(6) . . . . ?
C4 C3 C2 C1 178.4(8) . . . . ?
C4 C3 C2 N1 0.7(10) . . . . ?
C2 C3 C4 S1 -0.3(9) . . . . ?
C2 C3 C4 Cl1 -178.5(6) . . . . ?
C8 S2 N2 C6 -1.3(7) . . . . ?
C8 C7 C6 N2 0.2(10) . . . . ?
C8 C7 C6 C5 179.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_elt3-16
_database_code_depnum_ccdc_archive 'CCDC 2379783'
loop_
_audit_author_name
_audit_author_address
'Ksenia Smirnova'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H20 Cl36 N18 O46 S18 Tb6, 2(H2 O)'
_chemical_formula_sum            'C72 H24 Cl36 N18 O48 S18 Tb6'
_chemical_formula_weight         4716.08
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1127(9)
_cell_length_b                   15.7212(8)
_cell_length_c                   16.1012(8)
_cell_angle_alpha                83.437(2)
_cell_angle_beta                 73.608(2)
_cell_angle_gamma                83.519(2)
_cell_volume                     3632.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 71923 reflections, Rint = 0.0550
 (39010 with I > 3sig(I), Rint = 0.0444)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12255
_reflns_number_total             15985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         15985
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Tb2-H18A \\sim Tb2-H18B
 with sigma of 0.02
 Tb3-H21A \\sim Tb3-H21B
 with sigma of 0.02
3.a Free rotating group:
 O18(H18A,H18B), O22(H22A,H22B), O21(H21A,H21B)
3.b Rotating group:
 O17(H17A,H17B), O19(H19A,H19B), O20(H20A,H20B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44618(2) 0.65233(2) 0.20309(2) 0.01882(6) Uani 1 1 d . . . . .
Tb2 Tb 0.49443(2) 0.26530(2) 0.18712(2) 0.01813(6) Uani 1 1 d D . . . .
Tb3 Tb 0.17575(2) 0.49578(2) 0.07952(2) 0.01888(6) Uani 1 1 d D . . . .
S1 S 0.50045(9) 0.81352(8) 0.33656(8) 0.0237(3) Uani 1 1 d . . . . .
Cl2 Cl 0.77990(9) 0.73275(9) 0.31628(9) 0.0320(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62570(10) 0.87477(9) 0.42742(9) 0.0314(3) Uani 1 1 d . . . . .
S5 S 0.30983(10) 0.16661(8) 0.38037(8) 0.0277(3) Uani 1 1 d . . . . .
Cl8 Cl 0.40235(10) 0.06993(8) -0.09015(9) 0.0327(3) Uani 1 1 d . . . . .
S3 S 0.71326(9) 0.33599(8) 0.23656(8) 0.0247(3) Uani 1 1 d . . . . .
Cl16 Cl 0.24975(10) 0.93677(8) 0.35422(9) 0.0334(3) Uani 1 1 d . . . . .
Cl7 Cl 0.33298(10) -0.07370(8) 0.07872(9) 0.0336(3) Uani 1 1 d . . . . .
Cl6 Cl 0.71363(10) 0.17423(9) 0.46233(9) 0.0348(3) Uani 1 1 d . . . . .
S7 S -0.04273(10) 0.65845(9) 0.11211(9) 0.0284(3) Uani 1 1 d . . . . .
Cl5 Cl 0.83670(10) 0.33229(9) 0.35469(9) 0.0353(3) Uani 1 1 d . . . . .
S9 S -0.01680(10) 0.53668(9) 0.29724(9) 0.0299(3) Uani 1 1 d . . . . .
S4 S 0.37788(10) 0.05828(8) 0.17664(9) 0.0283(3) Uani 1 1 d . . . . .
Cl11 Cl -0.05639(10) 0.18456(9) 0.18212(10) 0.0389(3) Uani 1 1 d . . . . .
S2 S 0.39411(11) 0.61067(9) 0.46439(9) 0.0331(3) Uani 1 1 d . . . . .
S6 S 0.21234(10) 0.24409(9) 0.04676(10) 0.0326(3) Uani 1 1 d . . . . .
Cl4 Cl 0.38059(13) 0.34441(9) 0.48296(9) 0.0464(4) Uani 1 1 d . . . . .
Cl13 Cl -0.13126(12) 0.83945(10) 0.11588(10) 0.0467(4) Uani 1 1 d . . . . .
Cl9 Cl 0.06656(10) 0.29814(11) 0.33860(10) 0.0460(4) Uani 1 1 d . . . . .
Cl10 Cl 0.11634(12) 0.15087(12) 0.48966(10) 0.0501(4) Uani 1 1 d . . . . .
Cl12 Cl 0.14255(12) 0.06986(9) 0.10676(12) 0.0472(4) Uani 1 1 d . . . . .
Cl18 Cl 0.14040(13) 0.63521(12) 0.43486(10) 0.0523(4) Uani 1 1 d . . . . .
S8 S 0.03623(11) 0.85580(12) 0.27186(11) 0.0452(4) Uani 1 1 d . . . . .
Cl3 Cl 0.33515(14) 0.49102(10) 0.62511(9) 0.0532(5) Uani 1 1 d . . . . .
Cl15 Cl 0.02653(12) 1.00511(11) 0.37549(11) 0.0515(4) Uani 1 1 d . . . . .
Cl14 Cl 0.08319(14) 0.88817(9) 0.02272(11) 0.0521(4) Uani 1 1 d . . . . .
Cl17 Cl -0.08246(12) 0.59802(12) 0.47407(10) 0.0510(4) Uani 1 1 d . . . . .
O5 O 0.5007(2) 0.1634(2) 0.3047(2) 0.0240(8) Uani 1 1 d . . . . .
O17 O 0.4446(2) 0.5897(2) 0.0775(2) 0.0228(8) Uani 1 1 d . . . . .
H17A H 0.4426 0.6300 0.0349 0.034 Uiso 1 1 d R U . . .
H17B H 0.3925 0.5650 0.0867 0.034 Uiso 1 1 d R U . . .
O7 O 0.4852(2) 0.2415(2) -0.0875(2) 0.0231(8) Uani 1 1 d . . . . .
O6 O 0.5668(3) 0.0888(2) 0.4004(2) 0.0321(9) Uani 1 1 d . . . . .
O4 O 0.4535(2) 0.3711(2) 0.2893(2) 0.0234(8) Uani 1 1 d . . . . .
O19 O 0.6096(3) 0.1547(2) 0.1291(2) 0.0281(8) Uani 1 1 d . . . . .
H19A H 0.6620 0.1770 0.1038 0.042 Uiso 1 1 d R U . . .
H19B H 0.6213 0.1196 0.1716 0.042 Uiso 1 1 d R U . . .
O12 O 0.0215(2) 0.4638(2) 0.1227(2) 0.0225(7) Uani 1 1 d . . . . .
O9 O 0.3595(2) 0.3456(2) 0.1561(2) 0.0262(8) Uani 1 1 d . . . . .
O3 O 0.4803(3) 0.5011(2) 0.2203(2) 0.0274(8) Uani 1 1 d . . . . .
O15 O 0.3166(3) 0.7382(2) 0.1630(2) 0.0274(8) Uani 1 1 d . . . . .
O015 O 0.2654(3) 0.5517(2) 0.1550(2) 0.0275(8) Uani 1 1 d . . . . .
O1 O 0.6111(2) 0.6184(2) 0.1611(2) 0.0241(8) Uani 1 1 d . . . . .
O10 O 0.2083(3) 0.3876(2) 0.1874(2) 0.0267(8) Uani 1 1 d . . . . .
O8 O 0.5108(3) 0.2747(2) 0.0345(2) 0.0246(8) Uani 1 1 d . . . . .
O18 O 0.5817(3) 0.3823(2) 0.1160(2) 0.0250(8) Uani 1 1 d G . . . .
H18A H 0.6379 0.3801 0.0822 0.037 Uiso 1 1 d DG U . . .
H18B H 0.5707 0.4348 0.1308 0.037 Uiso 1 1 d DG U . . .
O14 O 0.2489(3) 0.6197(2) -0.0029(2) 0.0299(8) Uani 1 1 d . . . . .
O11 O -0.0947(2) 0.3801(2) 0.1439(2) 0.0271(8) Uani 1 1 d . . . . .
O16 O 0.3446(3) 0.7609(2) 0.2857(2) 0.0291(8) Uani 1 1 d . . . . .
O20 O 0.3250(2) 0.4332(2) 0.0081(2) 0.0273(8) Uani 1 1 d . . . . .
H20A H 0.3432 0.3920 0.0428 0.041 Uiso 1 1 d R U . . .
H20B H 0.3213 0.4066 -0.0359 0.041 Uiso 1 1 d R U . . .
O01E O 0.2987(3) 0.5896(2) 0.2715(2) 0.0262(8) Uani 1 1 d . . . . .
O22 O 0.4115(3) -0.0191(3) 0.4310(3) 0.0389(10) Uani 1 1 d G . . . .
H22A H 0.4048 -0.0470 0.4819 0.058 Uiso 1 1 d G U . . .
H22B H 0.4567 0.0127 0.4255 0.058 Uiso 1 1 d G U . . .
O2 O 0.7542(3) 0.6359(2) 0.1671(3) 0.0352(9) Uani 1 1 d . . . . .
O21 O 0.1703(3) 0.4878(2) -0.0617(2) 0.0261(8) Uani 1 1 d G . . . .
H21A H 0.1493 0.5279 -0.0949 0.039 Uiso 1 1 d DG U . . .
H21B H 0.1866 0.4440 -0.0928 0.039 Uiso 1 1 d DG U . . .
N5 N 0.3355(3) 0.2345(2) 0.2931(3) 0.0214(9) Uani 1 1 d . . . . .
N6 N 0.1440(3) 0.3334(3) 0.0645(3) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.4297(3) 0.5760(3) 0.3664(3) 0.0249(10) Uani 1 1 d . . . . .
N1 N 0.5379(3) 0.7383(3) 0.2679(3) 0.0217(9) Uani 1 1 d . . . . .
N3 N 0.6298(3) 0.2708(2) 0.2574(3) 0.0212(9) Uani 1 1 d . . . . .
N9 N 0.0913(3) 0.5388(3) 0.2380(3) 0.0258(10) Uani 1 1 d . . . . .
N4 N 0.4233(3) 0.1478(3) 0.1283(3) 0.0237(9) Uani 1 1 d . . . . .
N8 N 0.1318(3) 0.7940(3) 0.2358(3) 0.0369(12) Uani 1 1 d . . . . .
C16 C 0.4806(3) 0.2285(3) -0.0093(3) 0.0190(10) Uani 1 1 d . . . . .
C1 C 0.6073(4) 0.8128(3) 0.3555(3) 0.0222(11) Uani 1 1 d . . . . .
O13 O 0.2527(3) 0.7612(3) -0.0392(3) 0.0549(13) Uani 1 1 d . . . . .
N7 N 0.0702(3) 0.6375(2) 0.0702(3) 0.0229(9) Uani 1 1 d . . . . .
C32 C 0.2935(4) 0.7696(3) 0.2353(4) 0.0258(11) Uani 1 1 d . . . . .
C13 C 0.3720(4) 0.0227(3) 0.0825(3) 0.0242(11) Uani 1 1 d . . . . .
C19 C 0.2599(4) 0.2785(3) 0.2784(3) 0.0236(11) Uani 1 1 d . . . . .
C12 C 0.5595(4) 0.1512(3) 0.3480(3) 0.0225(11) Uani 1 1 d . . . . .
C20 C 0.2768(4) 0.3433(3) 0.2008(3) 0.0234(11) Uani 1 1 d . . . . .
C11 C 0.6288(3) 0.2175(3) 0.3275(3) 0.0205(10) Uani 1 1 d . . . . .
C2 C 0.6694(4) 0.7560(3) 0.3069(3) 0.0216(11) Uani 1 1 d . . . . .
C14 C 0.4037(4) 0.0814(3) 0.0135(3) 0.0210(10) Uani 1 1 d . . . . .
C023 C 0.1436(4) 0.5685(3) 0.2805(3) 0.0242(11) Uani 1 1 d . . . . .
C024 C 0.2443(4) 0.5703(3) 0.2322(3) 0.0224(11) Uani 1 1 d . . . . .
C15 C 0.4348(3) 0.1521(3) 0.0431(3) 0.0199(10) Uani 1 1 d . . . . .
C3 C 0.6264(4) 0.7144(3) 0.2564(3) 0.0204(10) Uani 1 1 d . . . . .
C7 C 0.4262(4) 0.4918(3) 0.3711(3) 0.0224(11) Uani 1 1 d . . . . .
C10 C 0.6966(4) 0.2291(3) 0.3689(3) 0.0234(11) Uani 1 1 d . . . . .
C31 C 0.1994(4) 0.8185(3) 0.2617(4) 0.0286(12) Uani 1 1 d . . . . .
C8 C 0.4560(3) 0.4502(3) 0.2869(3) 0.0192(10) Uani 1 1 d . . . . .
C4 C 0.6693(4) 0.6509(3) 0.1900(3) 0.0242(11) Uani 1 1 d . . . . .
C23 C 0.0588(4) 0.3161(3) 0.1061(3) 0.0214(10) Uani 1 1 d . . . . .
C21 C 0.1253(4) 0.1787(3) 0.0982(4) 0.0307(13) Uani 1 1 d . . . . .
C9 C 0.7498(4) 0.2951(3) 0.3261(3) 0.0262(11) Uani 1 1 d . . . . .
C18 C 0.1772(4) 0.2568(4) 0.3393(3) 0.0288(12) Uani 1 1 d . . . . .
C30 C 0.1761(4) 0.8901(3) 0.3129(3) 0.0264(12) Uani 1 1 d . . . . .
C6 C 0.3933(4) 0.4518(3) 0.4558(3) 0.0286(12) Uani 1 1 d . . . . .
C22 C 0.0452(4) 0.2273(3) 0.1264(3) 0.0246(11) Uani 1 1 d . . . . .
C02J C 0.0939(4) 0.5924(3) 0.3648(3) 0.0286(12) Uani 1 1 d . . . . .
C24 C -0.0124(3) 0.3925(3) 0.1274(3) 0.0214(11) Uani 1 1 d . . . . .
C29 C 0.0856(4) 0.9186(4) 0.3227(4) 0.0329(13) Uani 1 1 d . . . . .
C27 C 0.1121(4) 0.7083(3) 0.0405(3) 0.0277(12) Uani 1 1 d . . . . .
C26 C 0.0519(4) 0.7856(3) 0.0522(3) 0.0300(13) Uani 1 1 d . . . . .
C17 C 0.1943(4) 0.1956(4) 0.4019(3) 0.0308(13) Uani 1 1 d . . . . .
C28 C 0.2135(4) 0.6966(4) -0.0034(4) 0.0334(13) Uani 1 1 d . . . . .
C5 C 0.3743(4) 0.5107(3) 0.5150(3) 0.0318(13) Uani 1 1 d . . . . .
C25 C -0.0379(4) 0.7675(3) 0.0918(3) 0.0317(13) Uani 1 1 d . . . . .
C02S C 0.0035(4) 0.5787(4) 0.3831(3) 0.0339(13) 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 O17 2.355(3) . ?
Tb1 O7 2.432(3) 2_665 ?
Tb1 O3 2.377(3) . ?
Tb1 O15 2.447(3) . ?
Tb1 O1 2.404(4) . ?
Tb1 O16 2.411(4) . ?
Tb1 O01E 2.453(4) . ?
Tb1 N2 2.720(4) . ?
Tb1 N1 2.529(4) . ?
Tb2 O5 2.352(3) . ?
Tb2 O4 2.381(3) . ?
Tb2 O19 2.387(4) . ?
Tb2 O9 2.419(3) . ?
Tb2 O8 2.388(3) . ?
Tb2 O18 2.376(3) . ?
Tb2 N5 2.583(4) . ?
Tb2 N3 2.616(4) . ?
Tb2 N4 2.625(4) . ?
Tb3 O12 2.332(3) . ?
Tb3 O015 2.351(3) . ?
Tb3 O10 2.402(3) . ?
Tb3 O14 2.417(3) . ?
Tb3 O20 2.381(3) . ?
Tb3 O21 2.317(3) . ?
Tb3 N6 2.700(4) . ?
Tb3 N9 2.638(4) . ?
Tb3 N7 2.606(4) . ?
S1 N1 1.655(4) . ?
S1 C1 1.724(5) . ?
Cl2 C2 1.713(5) . ?
Cl1 C1 1.694(5) . ?
S5 N5 1.646(4) . ?
S5 C17 1.700(6) . ?
Cl8 C14 1.705(5) . ?
S3 N3 1.652(4) . ?
S3 C9 1.719(5) . ?
Cl16 C30 1.713(5) . ?
Cl7 C13 1.701(5) . ?
Cl6 C10 1.717(5) . ?
S7 N7 1.658(5) . ?
S7 C25 1.714(5) . ?
Cl5 C9 1.689(5) . ?
S9 N9 1.645(5) . ?
S9 C02S 1.713(6) . ?
S4 N4 1.650(4) . ?
S4 C13 1.703(5) . ?
Cl11 C22 1.712(5) . ?
S2 N2 1.651(4) . ?
S2 C5 1.702(6) . ?
S6 N6 1.648(4) . ?
S6 C21 1.723(6) . ?
Cl4 C6 1.712(5) . ?
Cl13 C25 1.689(6) . ?
Cl9 C18 1.727(6) . ?
Cl10 C17 1.703(5) . ?
Cl12 C21 1.697(5) . ?
Cl18 C02J 1.716(5) . ?
S8 N8 1.644(5) . ?
S8 C29 1.702(6) . ?
Cl3 C5 1.707(5) . ?
Cl15 C29 1.712(6) . ?
Cl14 C26 1.708(5) . ?
Cl17 C02S 1.692(6) . ?
O5 C12 1.262(6) . ?
O17 H17A 0.8843 . ?
O17 H17B 0.8841 . ?
O7 Tb1 2.432(3) 2_665 ?
O7 C16 1.236(6) . ?
O6 C12 1.235(6) . ?
O4 C8 1.244(5) . ?
O19 H19A 0.8740 . ?
O19 H19B 0.8744 . ?
O12 C24 1.270(6) . ?
O9 C20 1.256(6) . ?
O3 C8 1.254(5) . ?
O15 C32 1.259(6) . ?
O015 C024 1.254(6) . ?
O1 C4 1.280(6) . ?
O10 C20 1.238(6) . ?
O8 C16 1.268(6) . ?
O18 H18A 0.8700 . ?
O18 H18B 0.8706 . ?
O14 C28 1.267(7) . ?
O11 C24 1.230(6) . ?
O16 C32 1.256(6) . ?
O20 H20A 0.8785 . ?
O20 H20B 0.8791 . ?
O01E C024 1.250(6) . ?
O22 H22A 0.8698 . ?
O22 H22B 0.8695 . ?
O2 C4 1.233(6) . ?
O21 H21A 0.8703 . ?
O21 H21B 0.8702 . ?
N5 C19 1.333(6) . ?
N6 C23 1.316(6) . ?
N2 C7 1.323(6) . ?
N1 C3 1.314(6) . ?
N3 C11 1.323(6) . ?
N9 C023 1.331(6) . ?
N4 C15 1.327(6) . ?
N8 C31 1.318(7) . ?
C16 C15 1.503(6) . ?
C1 C2 1.359(7) . ?
O13 C28 1.234(6) . ?
N7 C27 1.317(6) . ?
C32 C31 1.510(7) . ?
C13 C14 1.370(7) . ?
C19 C20 1.501(7) . ?
C19 C18 1.403(7) . ?
C12 C11 1.506(7) . ?
C11 C10 1.408(7) . ?
C2 C3 1.424(7) . ?
C14 C15 1.432(7) . ?
C023 C024 1.503(7) . ?
C023 C02J 1.423(7) . ?
C3 C4 1.505(7) . ?
C7 C8 1.503(7) . ?
C7 C6 1.413(7) . ?
C10 C9 1.381(7) . ?
C31 C30 1.424(7) . ?
C23 C22 1.422(7) . ?
C23 C24 1.521(7) . ?
C21 C22 1.347(8) . ?
C18 C17 1.370(7) . ?
C30 C29 1.361(8) . ?
C6 C5 1.355(7) . ?
C02J C02S 1.352(8) . ?
C27 C26 1.432(8) . ?
C27 C28 1.495(8) . ?
C26 C25 1.374(8) . ?

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
O17 Tb1 O7 77.70(11) . 2_665 ?
O17 Tb1 O3 69.74(11) . . ?
O17 Tb1 O15 78.80(12) . . ?
O17 Tb1 O1 86.57(12) . . ?
O17 Tb1 O16 132.62(12) . . ?
O17 Tb1 O01E 85.86(12) . . ?
O17 Tb1 N2 128.57(12) . . ?
O17 Tb1 N1 144.66(13) . . ?
O7 Tb1 O15 73.98(12) 2_665 . ?
O7 Tb1 O01E 140.90(11) 2_665 . ?
O7 Tb1 N2 149.28(12) 2_665 . ?
O7 Tb1 N1 74.37(12) 2_665 . ?
O3 Tb1 O7 130.60(12) . 2_665 ?
O3 Tb1 O15 131.10(12) . . ?
O3 Tb1 O1 70.27(12) . . ?
O3 Tb1 O16 137.17(12) . . ?
O3 Tb1 O01E 73.08(12) . . ?
O3 Tb1 N2 61.71(12) . . ?
O3 Tb1 N1 114.36(13) . . ?
O15 Tb1 O01E 68.09(12) . . ?
O15 Tb1 N2 121.89(13) . . ?
O15 Tb1 N1 113.01(12) . . ?
O1 Tb1 O7 71.69(12) . 2_665 ?
O1 Tb1 O15 144.82(12) . . ?
O1 Tb1 O16 134.26(12) . . ?
O1 Tb1 O01E 142.94(11) . . ?
O1 Tb1 N2 92.21(12) . . ?
O1 Tb1 N1 64.41(12) . . ?
O16 Tb1 O7 92.18(12) . 2_665 ?
O16 Tb1 O15 54.07(12) . . ?
O16 Tb1 O01E 73.34(12) . . ?
O16 Tb1 N2 80.43(12) . . ?
O16 Tb1 N1 70.10(13) . . ?
O01E Tb1 N2 65.31(12) . . ?
O01E Tb1 N1 129.44(12) . . ?
N1 Tb1 N2 75.09(12) . . ?
O5 Tb2 O4 86.99(11) . . ?
O5 Tb2 O19 73.99(12) . . ?
O5 Tb2 O9 128.18(12) . . ?
O5 Tb2 O8 140.94(12) . . ?
O5 Tb2 O18 134.61(12) . . ?
O5 Tb2 N5 65.17(12) . . ?
O5 Tb2 N3 63.28(12) . . ?
O5 Tb2 N4 86.17(12) . . ?
O4 Tb2 O19 143.84(12) . . ?
O4 Tb2 O9 76.44(12) . . ?
O4 Tb2 O8 132.02(11) . . ?
O4 Tb2 N5 72.13(12) . . ?
O4 Tb2 N3 70.30(12) . . ?
O4 Tb2 N4 141.61(13) . . ?
O19 Tb2 O9 139.25(12) . . ?
O19 Tb2 O8 73.18(12) . . ?
O19 Tb2 N5 123.14(12) . . ?
O19 Tb2 N3 73.69(12) . . ?
O19 Tb2 N4 68.68(13) . . ?
O9 Tb2 N5 63.03(12) . . ?
O9 Tb2 N3 144.30(12) . . ?
O9 Tb2 N4 78.47(13) . . ?
O8 Tb2 O9 70.52(12) . . ?
O8 Tb2 N5 118.70(12) . . ?
O8 Tb2 N3 124.84(13) . . ?
O8 Tb2 N4 62.46(12) . . ?
O18 Tb2 O4 75.47(12) . . ?
O18 Tb2 O19 96.18(12) . . ?
O18 Tb2 O9 88.28(12) . . ?
O18 Tb2 O8 69.84(12) . . ?
O18 Tb2 N5 140.68(12) . . ?
O18 Tb2 N3 71.39(12) . . ?
O18 Tb2 N4 132.24(12) . . ?
N5 Tb2 N3 116.24(12) . . ?
N5 Tb2 N4 70.72(13) . . ?
N3 Tb2 N4 136.80(13) . . ?
O12 Tb3 O015 131.01(12) . . ?
O12 Tb3 O10 89.45(12) . . ?
O12 Tb3 O14 131.45(12) . . ?
O12 Tb3 O20 139.82(12) . . ?
O12 Tb3 N6 63.51(12) . . ?
O12 Tb3 N9 68.25(12) . . ?
O12 Tb3 N7 71.08(12) . . ?
O015 Tb3 O10 70.95(12) . . ?
O015 Tb3 O14 69.24(12) . . ?
O015 Tb3 O20 80.25(13) . . ?
O015 Tb3 N6 132.19(12) . . ?
O015 Tb3 N9 62.84(13) . . ?
O015 Tb3 N7 94.81(13) . . ?
O10 Tb3 O14 135.98(12) . . ?
O10 Tb3 N6 63.39(12) . . ?
O10 Tb3 N9 68.68(13) . . ?
O10 Tb3 N7 139.17(13) . . ?
O14 Tb3 N6 142.36(13) . . ?
O14 Tb3 N9 107.65(13) . . ?
O14 Tb3 N7 62.76(13) . . ?
O20 Tb3 O10 77.16(12) . . ?
O20 Tb3 O14 78.34(13) . . ?
O20 Tb3 N6 76.72(13) . . ?
O20 Tb3 N9 135.78(13) . . ?
O20 Tb3 N7 139.64(13) . . ?
O21 Tb3 O12 86.67(13) . . ?
O21 Tb3 O015 139.74(13) . . ?
O21 Tb3 O10 131.78(12) . . ?
O21 Tb3 O14 74.66(13) . . ?
O21 Tb3 O20 75.50(12) . . ?
O21 Tb3 N6 72.09(12) . . ?
O21 Tb3 N9 148.72(13) . . ?
O21 Tb3 N7 83.87(12) . . ?
N9 Tb3 N6 109.91(13) . . ?
N7 Tb3 N6 129.09(13) . . ?
N7 Tb3 N9 70.78(13) . . ?
N1 S1 C1 92.4(2) . . ?
N5 S5 C17 93.4(2) . . ?
N3 S3 C9 93.6(2) . . ?
N7 S7 C25 93.7(3) . . ?
N9 S9 C02S 93.8(3) . . ?
N4 S4 C13 93.9(2) . . ?
N2 S2 C5 93.6(2) . . ?
N6 S6 C21 93.7(3) . . ?
N8 S8 C29 94.6(3) . . ?
C12 O5 Tb2 129.2(3) . . ?
Tb1 O17 H17A 110.2 . . ?
Tb1 O17 H17B 110.0 . . ?
H17A O17 H17B 103.8 . . ?
C16 O7 Tb1 134.5(3) . 2_665 ?
C8 O4 Tb2 136.6(3) . . ?
Tb2 O19 H19A 109.6 . . ?
Tb2 O19 H19B 109.5 . . ?
H19A O19 H19B 104.3 . . ?
C24 O12 Tb3 129.7(3) . . ?
C20 O9 Tb2 127.3(3) . . ?
C8 O3 Tb1 128.9(3) . . ?
C32 O15 Tb1 90.0(3) . . ?
C024 O015 Tb3 129.6(3) . . ?
C4 O1 Tb1 125.5(3) . . ?
C20 O10 Tb3 137.4(3) . . ?
C16 O8 Tb2 129.9(3) . . ?
Tb2 O18 H18A 127.7 . . ?
Tb2 O18 H18B 125.5 . . ?
H18A O18 H18B 104.5 . . ?
C28 O14 Tb3 126.5(4) . . ?
C32 O16 Tb1 91.7(3) . . ?
Tb3 O20 H20A 109.8 . . ?
Tb3 O20 H20B 109.6 . . ?
H20A O20 H20B 104.1 . . ?
C024 O01E Tb1 125.5(3) . . ?
H22A O22 H22B 104.5 . . ?
Tb3 O21 H21A 127.3 . . ?
Tb3 O21 H21B 128.2 . . ?
H21A O21 H21B 104.5 . . ?
S5 N5 Tb2 130.0(2) . . ?
C19 N5 Tb2 118.4(3) . . ?
C19 N5 S5 111.6(4) . . ?
S6 N6 Tb3 132.8(2) . . ?
C23 N6 Tb3 112.2(3) . . ?
C23 N6 S6 110.7(3) . . ?
S2 N2 Tb1 134.0(2) . . ?
C7 N2 Tb1 112.7(3) . . ?
C7 N2 S2 110.5(3) . . ?
S1 N1 Tb1 129.2(2) . . ?
C3 N1 Tb1 117.8(3) . . ?
C3 N1 S1 112.4(3) . . ?
S3 N3 Tb2 131.7(2) . . ?
C11 N3 Tb2 116.2(3) . . ?
C11 N3 S3 111.8(3) . . ?
S9 N9 Tb3 132.3(2) . . ?
C023 N9 Tb3 116.4(3) . . ?
C023 N9 S9 111.3(4) . . ?
S4 N4 Tb2 131.1(2) . . ?
C15 N4 Tb2 117.2(3) . . ?
C15 N4 S4 111.0(3) . . ?
C31 N8 S8 110.0(4) . . ?
O7 C16 O8 126.3(4) . . ?
O7 C16 C15 119.9(4) . . ?
O8 C16 C15 113.8(4) . . ?
Cl1 C1 S1 122.1(3) . . ?
C2 C1 S1 110.4(4) . . ?
C2 C1 Cl1 127.4(4) . . ?
S7 N7 Tb3 130.4(2) . . ?
C27 N7 Tb3 116.7(4) . . ?
C27 N7 S7 111.8(4) . . ?
O15 C32 C31 117.5(5) . . ?
O16 C32 O15 122.8(5) . . ?
O16 C32 C31 119.6(5) . . ?
S4 C13 Cl7 122.7(3) . . ?
C14 C13 Cl7 126.7(4) . . ?
C14 C13 S4 110.6(4) . . ?
N5 C19 C20 115.3(4) . . ?
N5 C19 C18 114.0(4) . . ?
C18 C19 C20 130.7(5) . . ?
O5 C12 C11 114.7(4) . . ?
O6 C12 O5 125.8(5) . . ?
O6 C12 C11 119.4(4) . . ?
O9 C20 C19 115.8(4) . . ?
O10 C20 O9 127.4(4) . . ?
O10 C20 C19 116.9(5) . . ?
N3 C11 C12 115.6(4) . . ?
N3 C11 C10 114.4(4) . . ?
C10 C11 C12 129.9(4) . . ?
C1 C2 Cl2 122.7(4) . . ?
C1 C2 C3 110.4(5) . . ?
C3 C2 Cl2 126.5(4) . . ?
C13 C14 Cl8 123.7(4) . . ?
C13 C14 C15 109.5(4) . . ?
C15 C14 Cl8 126.8(4) . . ?
N9 C023 C024 115.1(4) . . ?
N9 C023 C02J 113.9(5) . . ?
C02J C023 C024 131.1(5) . . ?
O015 C024 C023 115.6(4) . . ?
O01E C024 O015 126.1(5) . . ?
O01E C024 C023 118.3(5) . . ?
N4 C15 C16 116.3(4) . . ?
N4 C15 C14 114.9(4) . . ?
C14 C15 C16 128.8(4) . . ?
N1 C3 C2 114.2(4) . . ?
N1 C3 C4 116.7(4) . . ?
C2 C3 C4 129.0(5) . . ?
N2 C7 C8 117.1(4) . . ?
N2 C7 C6 115.2(5) . . ?
C6 C7 C8 127.6(4) . . ?
C11 C10 Cl6 127.2(4) . . ?
C9 C10 Cl6 121.4(4) . . ?
C9 C10 C11 111.3(4) . . ?
N8 C31 C32 118.3(5) . . ?
N8 C31 C30 115.9(5) . . ?
C30 C31 C32 125.8(5) . . ?
O4 C8 O3 126.7(4) . . ?
O4 C8 C7 118.5(4) . . ?
O3 C8 C7 114.7(4) . . ?
O1 C4 C3 114.4(5) . . ?
O2 C4 O1 126.1(5) . . ?
O2 C4 C3 119.5(5) . . ?
N6 C23 C22 115.2(4) . . ?
N6 C23 C24 116.7(4) . . ?
C22 C23 C24 128.0(5) . . ?
Cl12 C21 S6 122.8(4) . . ?
C22 C21 S6 109.6(4) . . ?
C22 C21 Cl12 127.5(4) . . ?
Cl5 C9 S3 124.0(3) . . ?
C10 C9 S3 108.9(4) . . ?
C10 C9 Cl5 127.2(4) . . ?
C19 C18 Cl9 126.6(4) . . ?
C17 C18 Cl9 122.4(4) . . ?
C17 C18 C19 111.0(5) . . ?
C31 C30 Cl16 126.2(4) . . ?
C29 C30 Cl16 124.1(5) . . ?
C29 C30 C31 109.7(5) . . ?
C7 C6 Cl4 126.3(4) . . ?
C5 C6 Cl4 123.6(4) . . ?
C5 C6 C7 110.1(5) . . ?
C23 C22 Cl11 126.3(4) . . ?
C21 C22 Cl11 122.9(4) . . ?
C21 C22 C23 110.7(5) . . ?
C023 C02J Cl18 125.4(4) . . ?
C02S C02J Cl18 123.4(4) . . ?
C02S C02J C023 111.3(5) . . ?
O12 C24 C23 114.8(4) . . ?
O11 C24 O12 127.3(5) . . ?
O11 C24 C23 117.9(4) . . ?
S8 C29 Cl15 122.9(4) . . ?
C30 C29 S8 109.9(4) . . ?
C30 C29 Cl15 127.2(5) . . ?
N7 C27 C26 114.2(5) . . ?
N7 C27 C28 116.3(5) . . ?
C26 C27 C28 129.4(5) . . ?
C27 C26 Cl14 126.6(5) . . ?
C25 C26 Cl14 122.7(4) . . ?
C25 C26 C27 110.8(5) . . ?
S5 C17 Cl10 122.1(3) . . ?
C18 C17 S5 110.0(4) . . ?
C18 C17 Cl10 128.0(5) . . ?
O14 C28 C27 115.3(5) . . ?
O13 C28 O14 127.0(6) . . ?
O13 C28 C27 117.6(5) . . ?
S2 C5 Cl3 123.2(3) . . ?
C6 C5 S2 110.4(4) . . ?
C6 C5 Cl3 126.3(4) . . ?
Cl13 C25 S7 124.0(4) . . ?
C26 C25 S7 109.6(4) . . ?
C26 C25 Cl13 126.5(4) . . ?
Cl17 C02S S9 121.6(4) . . ?
C02J C02S S9 109.8(4) . . ?
C02J C02S Cl17 128.6(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 O7 C16 O8 3.3(8) 2_665 . . . ?
Tb1 O7 C16 C15 -177.3(3) 2_665 . . . ?
Tb1 O3 C8 O4 159.5(4) . . . . ?
Tb1 O3 C8 C7 -19.8(6) . . . . ?
Tb1 O15 C32 O16 12.0(5) . . . . ?
Tb1 O15 C32 C31 -167.1(4) . . . . ?
Tb1 O1 C4 O2 -177.7(4) . . . . ?
Tb1 O1 C4 C3 0.7(5) . . . . ?
Tb1 O16 C32 O15 -12.2(5) . . . . ?
Tb1 O16 C32 C31 166.9(4) . . . . ?
Tb1 O01E C024 O015 25.7(7) . . . . ?
Tb1 O01E C024 C023 -154.5(3) . . . . ?
Tb1 N2 C7 C8 15.4(5) . . . . ?
Tb1 N2 C7 C6 -163.7(4) . . . . ?
Tb1 N1 C3 C2 -169.7(3) . . . . ?
Tb1 N1 C3 C4 12.8(5) . . . . ?
Tb2 O5 C12 O6 -168.5(4) . . . . ?
Tb2 O5 C12 C11 7.6(6) . . . . ?
Tb2 O4 C8 O3 3.8(8) . . . . ?
Tb2 O4 C8 C7 -176.9(3) . . . . ?
Tb2 O9 C20 O10 175.9(4) . . . . ?
Tb2 O9 C20 C19 -4.9(6) . . . . ?
Tb2 O8 C16 O7 173.6(3) . . . . ?
Tb2 O8 C16 C15 -5.9(6) . . . . ?
Tb2 N5 C19 C20 -0.9(6) . . . . ?
Tb2 N5 C19 C18 179.7(3) . . . . ?
Tb2 N3 C11 C12 10.0(5) . . . . ?
Tb2 N3 C11 C10 -173.3(3) . . . . ?
Tb2 N4 C15 C16 -5.0(5) . . . . ?
Tb2 N4 C15 C14 173.5(3) . . . . ?
Tb3 O12 C24 O11 -173.6(4) . . . . ?
Tb3 O12 C24 C23 3.5(6) . . . . ?
Tb3 O015 C024 O01E 170.3(3) . . . . ?
Tb3 O015 C024 C023 -9.5(6) . . . . ?
Tb3 O10 C20 O9 2.7(9) . . . . ?
Tb3 O10 C20 C19 -176.6(3) . . . . ?
Tb3 O14 C28 O13 173.2(5) . . . . ?
Tb3 O14 C28 C27 -10.1(7) . . . . ?
Tb3 N6 C23 C22 -159.6(3) . . . . ?
Tb3 N6 C23 C24 19.8(5) . . . . ?
Tb3 N9 C023 C024 -1.8(5) . . . . ?
Tb3 N9 C023 C02J 178.7(3) . . . . ?
Tb3 N7 C27 C26 -168.7(3) . . . . ?
Tb3 N7 C27 C28 13.9(6) . . . . ?
S1 N1 C3 C2 1.9(5) . . . . ?
S1 N1 C3 C4 -175.6(3) . . . . ?
S1 C1 C2 Cl2 -174.6(3) . . . . ?
S1 C1 C2 C3 -0.6(5) . . . . ?
Cl2 C2 C3 N1 172.9(4) . . . . ?
Cl2 C2 C3 C4 -10.0(7) . . . . ?
Cl1 C1 C2 Cl2 4.1(7) . . . . ?
Cl1 C1 C2 C3 178.1(4) . . . . ?
S5 N5 C19 C20 178.9(3) . . . . ?
S5 N5 C19 C18 -0.5(6) . . . . ?
Cl8 C14 C15 N4 176.1(4) . . . . ?
Cl8 C14 C15 C16 -5.7(8) . . . . ?
S3 N3 C11 C12 -175.7(3) . . . . ?
S3 N3 C11 C10 1.0(6) . . . . ?
Cl16 C30 C29 S8 179.6(3) . . . . ?
Cl16 C30 C29 Cl15 0.7(8) . . . . ?
Cl7 C13 C14 Cl8 4.4(7) . . . . ?
Cl7 C13 C14 C15 -176.9(4) . . . . ?
Cl6 C10 C9 S3 -179.3(3) . . . . ?
Cl6 C10 C9 Cl5 0.4(7) . . . . ?
S7 N7 C27 C26 0.8(6) . . . . ?
S7 N7 C27 C28 -176.5(4) . . . . ?
S9 N9 C023 C024 178.3(3) . . . . ?
S9 N9 C023 C02J -1.2(6) . . . . ?
S4 N4 C15 C16 -176.8(3) . . . . ?
S4 N4 C15 C14 1.7(5) . . . . ?
S4 C13 C14 Cl8 -176.5(3) . . . . ?
S4 C13 C14 C15 2.3(5) . . . . ?
S2 N2 C7 C8 179.6(3) . . . . ?
S2 N2 C7 C6 0.5(6) . . . . ?
S6 N6 C23 C22 0.4(5) . . . . ?
S6 N6 C23 C24 179.8(3) . . . . ?
S6 C21 C22 Cl11 -179.1(3) . . . . ?
S6 C21 C22 C23 -1.0(5) . . . . ?
Cl4 C6 C5 S2 -179.5(4) . . . . ?
Cl4 C6 C5 Cl3 0.0(8) . . . . ?
Cl9 C18 C17 S5 177.6(3) . . . . ?
Cl9 C18 C17 Cl10 -1.8(8) . . . . ?
Cl12 C21 C22 Cl11 2.8(7) . . . . ?
Cl12 C21 C22 C23 -179.2(4) . . . . ?
Cl18 C02J C02S S9 179.3(3) . . . . ?
Cl18 C02J C02S Cl17 -0.5(8) . . . . ?
S8 N8 C31 C32 179.9(4) . . . . ?
S8 N8 C31 C30 -0.1(6) . . . . ?
Cl14 C26 C25 S7 -179.7(3) . . . . ?
Cl14 C26 C25 Cl13 1.5(8) . . . . ?
O5 C12 C11 N3 -11.4(6) . . . . ?
O5 C12 C11 C10 172.5(5) . . . . ?
O7 C16 C15 N4 -172.7(4) . . . . ?
O7 C16 C15 C14 9.1(8) . . . . ?
O6 C12 C11 N3 165.0(5) . . . . ?
O6 C12 C11 C10 -11.1(8) . . . . ?
O15 C32 C31 N8 32.3(7) . . . . ?
O15 C32 C31 C30 -147.7(5) . . . . ?
O8 C16 C15 N4 6.8(6) . . . . ?
O8 C16 C15 C14 -171.4(5) . . . . ?
O16 C32 C31 N8 -146.8(5) . . . . ?
O16 C32 C31 C30 33.2(8) . . . . ?
N5 S5 C17 Cl10 -179.2(4) . . . . ?
N5 S5 C17 C18 1.3(4) . . . . ?
N5 C19 C20 O9 3.4(7) . . . . ?
N5 C19 C20 O10 -177.2(5) . . . . ?
N5 C19 C18 Cl9 -177.9(4) . . . . ?
N5 C19 C18 C17 1.5(7) . . . . ?
N6 S6 C21 Cl12 179.4(4) . . . . ?
N6 S6 C21 C22 1.1(4) . . . . ?
N6 C23 C22 Cl11 178.4(4) . . . . ?
N6 C23 C22 C21 0.4(6) . . . . ?
N6 C23 C24 O12 -17.0(6) . . . . ?
N6 C23 C24 O11 160.4(4) . . . . ?
N2 S2 C5 Cl3 179.1(4) . . . . ?
N2 S2 C5 C6 -1.4(5) . . . . ?
N2 C7 C8 O4 179.9(5) . . . . ?
N2 C7 C8 O3 -0.7(6) . . . . ?
N2 C7 C6 Cl4 179.9(4) . . . . ?
N2 C7 C6 C5 -1.6(7) . . . . ?
N1 S1 C1 Cl1 -177.4(3) . . . . ?
N1 S1 C1 C2 1.4(4) . . . . ?
N1 C3 C4 O1 -9.3(6) . . . . ?
N1 C3 C4 O2 169.3(5) . . . . ?
N3 S3 C9 Cl5 -178.0(4) . . . . ?
N3 S3 C9 C10 1.7(4) . . . . ?
N3 C11 C10 Cl6 178.1(4) . . . . ?
N3 C11 C10 C9 0.3(7) . . . . ?
N9 S9 C02S Cl17 178.8(4) . . . . ?
N9 S9 C02S C02J -1.0(4) . . . . ?
N9 C023 C024 O015 6.6(6) . . . . ?
N9 C023 C024 O01E -173.2(4) . . . . ?
N9 C023 C02J Cl18 -178.3(4) . . . . ?
N9 C023 C02J C02S 0.5(7) . . . . ?
N4 S4 C13 Cl7 177.9(4) . . . . ?
N4 S4 C13 C14 -1.2(4) . . . . ?
N8 S8 C29 Cl15 177.6(4) . . . . ?
N8 S8 C29 C30 -1.2(5) . . . . ?
N8 C31 C30 Cl16 -179.0(4) . . . . ?
N8 C31 C30 C29 -0.8(7) . . . . ?
C1 S1 N1 Tb1 168.5(3) . . . . ?
C1 S1 N1 C3 -1.9(4) . . . . ?
C1 C2 C3 N1 -0.8(6) . . . . ?
C1 C2 C3 C4 176.3(5) . . . . ?
N7 S7 C25 Cl13 179.2(4) . . . . ?
N7 S7 C25 C26 0.3(4) . . . . ?
N7 C27 C26 Cl14 179.1(4) . . . . ?
N7 C27 C26 C25 -0.6(7) . . . . ?
N7 C27 C28 O14 -3.9(7) . . . . ?
N7 C27 C28 O13 173.2(5) . . . . ?
C32 C31 C30 Cl16 0.9(8) . . . . ?
C32 C31 C30 C29 179.1(5) . . . . ?
C13 S4 N4 Tb2 -170.6(3) . . . . ?
C13 S4 N4 C15 -0.2(4) . . . . ?
C13 C14 C15 N4 -2.6(6) . . . . ?
C13 C14 C15 C16 175.6(5) . . . . ?
C19 C18 C17 S5 -1.8(6) . . . . ?
C19 C18 C17 Cl10 178.8(4) . . . . ?
C12 C11 C10 Cl6 -5.8(8) . . . . ?
C12 C11 C10 C9 176.4(5) . . . . ?
C20 C19 C18 Cl9 2.9(9) . . . . ?
C20 C19 C18 C17 -177.8(5) . . . . ?
C11 C10 C9 S3 -1.4(6) . . . . ?
C11 C10 C9 Cl5 178.3(4) . . . . ?
C2 C3 C4 O1 173.7(4) . . . . ?
C2 C3 C4 O2 -7.7(8) . . . . ?
C023 C02J C02S S9 0.4(6) . . . . ?
C023 C02J C02S Cl17 -179.3(4) . . . . ?
C024 C023 C02J Cl18 2.3(8) . . . . ?
C024 C023 C02J C02S -178.9(5) . . . . ?
C7 C6 C5 S2 1.9(6) . . . . ?
C7 C6 C5 Cl3 -178.7(4) . . . . ?
C31 C30 C29 S8 1.3(6) . . . . ?
C31 C30 C29 Cl15 -177.5(4) . . . . ?
C8 C7 C6 Cl4 0.9(8) . . . . ?
C8 C7 C6 C5 179.4(5) . . . . ?
C21 S6 N6 Tb3 153.5(3) . . . . ?
C21 S6 N6 C23 -0.9(4) . . . . ?
C9 S3 N3 Tb2 171.6(3) . . . . ?
C9 S3 N3 C11 -1.6(4) . . . . ?
C18 C19 C20 O9 -177.3(5) . . . . ?
C18 C19 C20 O10 2.1(8) . . . . ?
C6 C7 C8 O4 -1.1(8) . . . . ?
C6 C7 C8 O3 178.3(5) . . . . ?
C22 C23 C24 O12 162.3(5) . . . . ?
C22 C23 C24 O11 -20.3(7) . . . . ?
C02J C023 C024 O015 -174.1(5) . . . . ?
C02J C023 C024 O01E 6.1(8) . . . . ?
C24 C23 C22 Cl11 -0.9(8) . . . . ?
C24 C23 C22 C21 -178.8(5) . . . . ?
C29 S8 N8 C31 0.8(4) . . . . ?
C27 C26 C25 S7 0.1(6) . . . . ?
C27 C26 C25 Cl13 -178.7(4) . . . . ?
C26 C27 C28 O14 179.2(5) . . . . ?
C26 C27 C28 O13 -3.7(9) . . . . ?
C17 S5 N5 Tb2 179.3(3) . . . . ?
C17 S5 N5 C19 -0.5(4) . . . . ?
C28 C27 C26 Cl14 -3.9(8) . . . . ?
C28 C27 C26 C25 176.3(5) . . . . ?
C5 S2 N2 Tb1 160.1(3) . . . . ?
C5 S2 N2 C7 0.5(4) . . . . ?
C25 S7 N7 Tb3 167.1(3) . . . . ?
C25 S7 N7 C27 -0.6(4) . . . . ?
C02S S9 N9 Tb3 -178.6(3) . . . . ?
C02S S9 N9 C023 1.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.217 0.005 0.257 99.9 42.0 '1.5 EtOH'
2 0.217 -0.005 0.743 99.9 42.1 '1.5 EtOH'
3 -0.086 0.170 0.477 18.3 3.9 '0.4 H2O'
4 0.086 0.830 0.523 18.3 3.9 '0.4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT973_elt3-16             
;
PROBLEM: Check Calcd Positive Resid. Density on Tb
RESPONSE: The high residual electron density around Tb is associated 
with some artefacts of the structure and due to the poor quality of crystal
;
####################################################################### 
# 
# 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_elt3-4
_database_code_depnum_ccdc_archive 'CCDC 2379782'
loop_
_audit_author_name
_audit_author_address
'Ksenia Smirnova'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H20 Cl36 Eu6 N18 O46 S18, 2(H2 O), 2(C2 H6 O)'
_chemical_formula_sum            'C76 H36 Cl36 Eu6 N18 O50 S18'
_chemical_formula_weight         4766.27
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1212(5)
_cell_length_b                   15.7752(5)
_cell_length_c                   16.1319(5)
_cell_angle_alpha                83.3690(10)
_cell_angle_beta                 73.4220(10)
_cell_angle_gamma                83.5580(10)
_cell_volume                     3650.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8429.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44085
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12789
_reflns_number_total             19515
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         19515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Eu3-H23A \\sim Eu3-H23B
 with sigma of 0.02
3.a Free rotating group:
 O23(H23A,H23B), O25(H25A,H25B)
3.b Rotating group:
 O8(H8A,H8B), O16(H16A,H16B), O22(H22A,H22B), O15(H15A,H15B)
3.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
3.e Idealised tetrahedral OH refined as rotating group:
 O24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55591(2) 0.34662(2) 0.79545(2) 0.01506(6) Uani 1 1 d . . . . .
Eu2 Eu 0.50523(2) 0.73515(2) 0.81201(2) 0.01473(6) Uani 1 1 d . . . . .
Eu3 Eu 0.82480(2) 0.50535(2) 0.92050(2) 0.01510(6) Uani 1 1 d D . . . .
S1 S 0.49997(10) 0.18553(8) 0.66195(9) 0.0203(3) Uani 1 1 d . . . . .
Cl6 Cl 0.22009(10) 0.26421(9) 0.68446(9) 0.0287(3) Uani 1 1 d . . . . .
S6 S 0.69216(10) 0.83335(9) 0.61788(9) 0.0240(3) Uani 1 1 d . . . . .
S4 S 0.28703(10) 0.66428(9) 0.76161(9) 0.0225(3) Uani 1 1 d . . . . .
Cl5 Cl 0.37476(10) 0.12424(9) 0.57200(9) 0.0277(3) Uani 1 1 d . . . . .
Cl4 Cl 0.75198(11) 0.06165(9) 0.64519(9) 0.0300(3) Uani 1 1 d . . . . .
S9 S 1.01948(10) 0.46412(10) 0.70183(9) 0.0258(3) Uani 1 1 d . . . . .
S8 S 1.04174(10) 0.33893(9) 0.88754(9) 0.0261(3) Uani 1 1 d . . . . .
Cl11 Cl 0.16366(10) 0.66724(10) 0.64460(9) 0.0315(4) Uani 1 1 d . . . . .
Cl12 Cl 0.28614(10) 0.82550(9) 0.53649(9) 0.0313(4) Uani 1 1 d . . . . .
Cl7 Cl 0.66830(10) 1.07291(8) 0.92168(9) 0.0296(3) Uani 1 1 d . . . . .
Cl8 Cl 0.59662(11) 0.92983(9) 1.09026(9) 0.0291(3) Uani 1 1 d . . . . .
S2 S 0.60762(12) 0.39074(9) 0.53358(9) 0.0299(4) Uani 1 1 d . . . . .
Cl18 Cl 1.05857(10) 0.81524(9) 0.81712(10) 0.0345(4) Uani 1 1 d . . . . .
S7 S 0.78994(10) 0.75613(9) 0.95270(10) 0.0283(3) Uani 1 1 d . . . . .
S5 S 0.62379(11) 0.94177(9) 0.82405(9) 0.0256(3) Uani 1 1 d . . . . .
Cl2 Cl 0.61990(13) 0.65597(9) 0.51595(9) 0.0419(4) Uani 1 1 d . . . . .
Cl10 Cl 0.93451(10) 0.70271(11) 0.66015(10) 0.0426(4) Uani 1 1 d . . . . .
Cl14 Cl 0.86399(13) 0.36403(12) 0.56406(10) 0.0484(5) Uani 1 1 d . . . . .
Cl1 Cl 0.66567(14) 0.51101(10) 0.37301(9) 0.0494(5) Uani 1 1 d . . . . .
Cl13 Cl 1.08682(12) 0.40254(12) 0.52534(10) 0.0484(5) Uani 1 1 d . . . . .
Cl9 Cl 0.88573(12) 0.84818(12) 0.50832(10) 0.0476(5) Uani 1 1 d . . . . .
Cl17 Cl 0.85974(12) 0.92958(9) 0.89230(11) 0.0431(4) Uani 1 1 d . . . . .
S3 S 0.96529(12) 0.14023(12) 0.72807(12) 0.0439(5) Uani 1 1 d . . . . .
Cl3 Cl 0.97410(12) -0.00875(11) 0.62560(11) 0.0502(5) Uani 1 1 d . . . . .
Cl15 Cl 1.12683(13) 0.15769(10) 0.88555(11) 0.0483(5) Uani 1 1 d . . . . .
Cl16 Cl 0.91092(15) 0.11258(10) 0.97987(11) 0.0541(5) Uani 1 1 d . . . . .
O11 O 0.5000(2) 0.8360(2) 0.6923(2) 0.0187(8) Uani 1 1 d . . . . .
O5 O 0.3894(2) 0.3799(2) 0.8369(2) 0.0199(8) Uani 1 1 d . . . . .
O13 O 0.6408(2) 0.6570(2) 0.8435(2) 0.0202(8) Uani 1 1 d . . . . .
O7 O 0.7042(2) 0.4106(2) 0.7265(2) 0.0212(9) Uani 1 1 d . . . . .
O8 O 0.5572(2) 0.4092(2) 0.9225(2) 0.0208(9) Uani 1 1 d . . . . .
H8A H 0.5550 0.3692 0.9657 0.031 Uiso 1 1 d R U . . .
H8B H 0.6107 0.4305 0.9145 0.031 Uiso 1 1 d R U . . .
O19 O 0.7361(2) 0.4482(2) 0.8435(2) 0.0230(9) Uani 1 1 d . . . . .
O23 O 0.8285(3) 0.5139(2) 1.0639(2) 0.0213(9) Uani 1 1 d G . . . .
H23A H 0.8447 0.4718 1.0979 0.032 Uiso 1 1 d DG U . . .
H23B H 0.7990 0.5523 1.0987 0.032 Uiso 1 1 d DG U . . .
O17 O 0.9807(2) 0.5374(2) 0.8770(2) 0.0189(8) Uani 1 1 d . . . . .
O18 O 1.0965(2) 0.6208(2) 0.8563(2) 0.0232(9) Uani 1 1 d . . . . .
O9 O 0.4881(2) 0.7265(2) 0.9657(2) 0.0214(9) Uani 1 1 d . . . . .
O4 O 0.6594(3) 0.2372(2) 0.7113(2) 0.0254(9) Uani 1 1 d . . . . .
O16 O 0.4189(2) 0.6163(2) 0.8847(2) 0.0209(8) Uani 1 1 d . . . . .
H16A H 0.4526 0.5685 0.8713 0.031 Uiso 1 1 d R U . . .
H16B H 0.3716 0.6147 0.8641 0.031 Uiso 1 1 d R U . . .
O2 O 0.5481(2) 0.6282(2) 0.7093(2) 0.0172(8) Uani 1 1 d . . . . .
O22 O 0.6738(2) 0.5703(2) 0.9927(2) 0.0246(9) Uani 1 1 d . . . . .
H22A H 0.6521 0.6046 0.9552 0.037 Uiso 1 1 d R U . . .
H22B H 0.6794 0.6041 1.0300 0.037 Uiso 1 1 d R U . . .
O6 O 0.2463(3) 0.3612(2) 0.8327(2) 0.0305(10) Uani 1 1 d . . . . .
O25 O 0.4145(3) 0.9814(3) 0.4292(2) 0.0312(10) Uani 1 1 d G . . . .
H25A H 0.4324 0.9603 0.4746 0.047 Uiso 1 1 d G U . . .
H25B H 0.3603 1.0093 0.4457 0.047 Uiso 1 1 d G U . . .
O12 O 0.4322(3) 0.9112(2) 0.5982(2) 0.0258(9) Uani 1 1 d . . . . .
O14 O 0.7928(2) 0.6137(2) 0.8117(2) 0.0219(9) Uani 1 1 d . . . . .
O20 O 0.7500(3) 0.3817(3) 1.0039(2) 0.0302(10) Uani 1 1 d . . . . .
O10 O 0.5129(2) 0.7599(2) 1.0875(2) 0.0211(9) Uani 1 1 d . . . . .
O3 O 0.6864(3) 0.2602(2) 0.8342(2) 0.0225(9) Uani 1 1 d . . . . .
O1 O 0.5214(3) 0.4984(2) 0.7787(2) 0.0247(9) Uani 1 1 d . . . . .
N6 N 0.6661(3) 0.7666(3) 0.7058(2) 0.0172(10) Uani 1 1 d . . . . .
O15 O 0.3894(2) 0.8489(2) 0.8688(2) 0.0262(9) Uani 1 1 d . . . . .
H15A H 0.3368 0.8273 0.8938 0.039 Uiso 1 1 d R U . . .
H15B H 0.3790 0.8834 0.8259 0.039 Uiso 1 1 d R U . . .
N7 N 0.8581(3) 0.6669(3) 0.9354(3) 0.0179(10) Uani 1 1 d . . . . .
N2 N 0.5718(3) 0.4244(3) 0.6314(3) 0.0182(10) Uani 1 1 d . . . . .
N9 N 0.9107(3) 0.4618(3) 0.7601(3) 0.0187(10) Uani 1 1 d . . . . .
N1 N 0.4635(3) 0.2601(2) 0.7309(3) 0.0173(10) Uani 1 1 d . . . . .
N4 N 0.3700(3) 0.7289(3) 0.7405(3) 0.0169(10) Uani 1 1 d . . . . .
N8 N 0.9296(3) 0.3613(3) 0.9298(3) 0.0219(10) Uani 1 1 d . . . . .
N5 N 0.5767(3) 0.8531(3) 0.8721(3) 0.0193(10) Uani 1 1 d . . . . .
C35 C 0.8592(4) 0.4326(3) 0.7177(3) 0.0174(12) Uani 1 1 d . . . . .
C23 C 0.7412(4) 0.7225(3) 0.7195(3) 0.0162(11) Uani 1 1 d . . . . .
C36 C 0.7584(4) 0.4291(3) 0.7661(3) 0.0198(12) Uani 1 1 d . . . . .
C27 C 0.9439(3) 0.6842(3) 0.8923(3) 0.0149(11) Uani 1 1 d . . . . .
O21 O 0.7432(3) 0.2419(3) 1.0415(3) 0.0562(14) Uani 1 1 d . . . . .
C24 C 0.7241(4) 0.6582(3) 0.7980(3) 0.0195(12) Uani 1 1 d . . . . .
C15 C 0.3703(3) 0.7824(3) 0.6707(3) 0.0167(11) Uani 1 1 d . . . . .
C2 C 0.3316(4) 0.2424(3) 0.6919(3) 0.0170(12) Uani 1 1 d . . . . .
N3 N 0.8713(3) 0.2033(3) 0.7631(3) 0.0332(12) Uani 1 1 d . . . . .
C18 C 0.5954(4) 0.9183(3) 0.9863(3) 0.0173(11) Uani 1 1 d . . . . .
C20 C 0.5171(4) 0.7722(3) 1.0089(3) 0.0189(12) Uani 1 1 d . . . . .
O24 O 0.3283(4) 0.9891(3) 0.7687(3) 0.0590(15) Uani 1 1 d . . . . .
H24 H 0.3569 0.9917 0.7156 0.088 Uiso 1 1 calc R U . . .
C4 C 0.3315(4) 0.3473(3) 0.8099(3) 0.0192(12) Uani 1 1 d . . . . .
C7 C 0.5760(4) 0.5082(3) 0.6269(3) 0.0180(12) Uani 1 1 d . . . . .
C28 C 1.0141(4) 0.6084(3) 0.8728(3) 0.0168(12) Uani 1 1 d . . . . .
C12 C 0.7090(4) 0.2288(3) 0.7636(4) 0.0209(12) Uani 1 1 d . . . . .
C14 C 0.3026(4) 0.7700(3) 0.6292(3) 0.0201(12) Uani 1 1 d . . . . .
C6 C 0.6073(4) 0.5490(3) 0.5429(3) 0.0209(12) Uani 1 1 d . . . . .
C1 C 0.3935(4) 0.1863(3) 0.6441(3) 0.0192(12) Uani 1 1 d . . . . .
C19 C 0.5656(3) 0.8488(3) 0.9571(3) 0.0152(11) Uani 1 1 d . . . . .
C8 C 0.5467(3) 0.5489(3) 0.7119(3) 0.0165(11) Uani 1 1 d . . . . .
C16 C 0.4399(4) 0.8487(3) 0.6503(3) 0.0173(11) Uani 1 1 d . . . . .
C13 C 0.2507(4) 0.7053(3) 0.6733(3) 0.0212(12) Uani 1 1 d . . . . .
C34 C 0.9086(4) 0.4075(3) 0.6342(3) 0.0238(13) Uani 1 1 d . . . . .
C17 C 0.6293(4) 0.9773(3) 0.9184(3) 0.0232(13) Uani 1 1 d . . . . .
C3 C 0.3744(4) 0.2839(3) 0.7428(3) 0.0151(11) Uani 1 1 d . . . . .
C5 C 0.6275(4) 0.4911(3) 0.4828(3) 0.0292(15) Uani 1 1 d . . . . .
C21 C 0.8079(4) 0.8039(4) 0.5968(3) 0.0257(13) Uani 1 1 d . . . . .
C33 C 0.9995(4) 0.4214(4) 0.6169(3) 0.0293(14) Uani 1 1 d . . . . .
C22 C 0.8257(4) 0.7431(3) 0.6585(3) 0.0225(13) Uani 1 1 d . . . . .
C10 C 0.8258(4) 0.1075(3) 0.6870(3) 0.0223(13) Uani 1 1 d . . . . .
C11 C 0.8028(4) 0.1792(3) 0.7367(3) 0.0217(13) Uani 1 1 d . . . . .
C26 C 0.9578(4) 0.7715(3) 0.8720(3) 0.0208(12) Uani 1 1 d . . . . .
C32 C 0.7843(4) 0.3041(4) 1.0062(4) 0.0323(16) Uani 1 1 d . . . . .
C31 C 0.8862(4) 0.2915(3) 0.9609(3) 0.0230(13) Uani 1 1 d . . . . .
C25 C 0.8767(4) 0.8214(3) 0.9011(4) 0.0228(13) Uani 1 1 d . . . . .
C30 C 0.9438(5) 0.2142(3) 0.9502(3) 0.0296(15) Uani 1 1 d . . . . .
C29 C 1.0329(4) 0.2317(4) 0.9099(4) 0.0281(14) Uani 1 1 d . . . . .
C9 C 0.9155(4) 0.0770(4) 0.6766(4) 0.0311(15) Uani 1 1 d . . . . .
C38 C 0.1899(5) 0.9999(5) 0.7144(6) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.2272 0.9815 0.6580 0.132 Uiso 1 1 calc R U . . .
H38B H 0.1854 1.0625 0.7124 0.132 Uiso 1 1 calc R U . . .
H38C H 0.1278 0.9803 0.7277 0.132 Uiso 1 1 calc R U . . .
C37 C 0.2333(6) 0.9635(6) 0.7808(5) 0.083(3) Uani 1 1 d . . . . .
H37A H 0.2362 0.9003 0.7829 0.099 Uiso 1 1 calc R U . . .
H37B H 0.1936 0.9806 0.8377 0.099 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
Eu1 O5 2.426(3) . ?
Eu1 O7 2.472(3) . ?
Eu1 O8 2.381(3) . ?
Eu1 H8A 2.8058 . ?
Eu1 H8B 2.8038 . ?
Eu1 O4 2.448(4) . ?
Eu1 O10 2.451(3) 2_667 ?
Eu1 O3 2.459(3) . ?
Eu1 O1 2.393(3) . ?
Eu1 N2 2.742(4) . ?
Eu1 N1 2.547(4) . ?
Eu2 O11 2.369(3) . ?
Eu2 O13 2.422(3) . ?
Eu2 O9 2.408(3) . ?
Eu2 O16 2.400(3) . ?
Eu2 H16A 2.8137 . ?
Eu2 H16B 2.8143 . ?
Eu2 O2 2.409(3) . ?
Eu2 N6 2.606(4) . ?
Eu2 O15 2.426(4) . ?
Eu2 N4 2.634(4) . ?
Eu2 N5 2.653(4) . ?
Eu3 O19 2.374(3) . ?
Eu3 O23 2.350(3) . ?
Eu3 O17 2.355(3) . ?
Eu3 O22 2.420(4) . ?
Eu3 O14 2.418(3) . ?
Eu3 O20 2.432(4) . ?
Eu3 N7 2.703(4) . ?
Eu3 N9 2.673(4) . ?
Eu3 N8 2.635(4) . ?
S1 N1 1.653(4) . ?
S1 C1 1.713(5) . ?
Cl6 C2 1.718(5) . ?
S6 N6 1.645(4) . ?
S6 C21 1.705(6) . ?
S4 N4 1.641(4) . ?
S4 C13 1.705(5) . ?
Cl5 C1 1.704(5) . ?
Cl4 C10 1.717(6) . ?
S9 N9 1.647(4) . ?
S9 C33 1.708(6) . ?
S8 N8 1.651(5) . ?
S8 C29 1.701(6) . ?
Cl11 C13 1.702(5) . ?
Cl12 C14 1.711(5) . ?
Cl7 C17 1.692(5) . ?
Cl8 C18 1.713(5) . ?
S2 N2 1.645(4) . ?
S2 C5 1.713(5) . ?
Cl18 C26 1.706(5) . ?
S7 N7 1.650(4) . ?
S7 C25 1.719(5) . ?
S5 N5 1.649(4) . ?
S5 C17 1.707(5) . ?
Cl2 C6 1.711(5) . ?
Cl10 C22 1.703(6) . ?
Cl14 C34 1.710(5) . ?
Cl1 C5 1.702(5) . ?
Cl13 C33 1.707(6) . ?
Cl9 C21 1.705(5) . ?
Cl17 C25 1.693(5) . ?
S3 N3 1.638(5) . ?
S3 C9 1.723(6) . ?
Cl3 C9 1.692(6) . ?
Cl15 C29 1.718(6) . ?
Cl16 C30 1.707(5) . ?
O11 C16 1.267(5) . ?
O5 C4 1.262(6) . ?
O13 C24 1.264(6) . ?
O7 C36 1.248(5) . ?
O8 H8A 0.8802 . ?
O8 H8B 0.8803 . ?
O19 C36 1.260(6) . ?
O23 H23A 0.8699 . ?
O23 H23B 0.8701 . ?
O17 C28 1.266(6) . ?
O18 C28 1.231(6) . ?
O9 C20 1.248(6) . ?
O4 C12 1.267(6) . ?
O16 H16A 0.8744 . ?
O16 H16B 0.8744 . ?
O2 C8 1.249(6) . ?
O22 H22A 0.8749 . ?
O22 H22B 0.8745 . ?
O6 C4 1.236(6) . ?
O25 H25A 0.8705 . ?
O25 H25B 0.8697 . ?
O12 C16 1.238(5) . ?
O14 C24 1.246(6) . ?
O20 C32 1.275(7) . ?
O10 Eu1 2.451(3) 2_667 ?
O10 C20 1.246(5) . ?
O3 C12 1.237(6) . ?
O1 C8 1.255(5) . ?
N6 C23 1.324(6) . ?
O15 H15A 0.8708 . ?
O15 H15B 0.8704 . ?
N7 C27 1.328(6) . ?
N2 C7 1.324(6) . ?
N9 C35 1.321(6) . ?
N1 C3 1.322(6) . ?
N4 C15 1.326(6) . ?
N8 C31 1.319(6) . ?
N5 C19 1.327(6) . ?
C35 C36 1.506(7) . ?
C35 C34 1.418(7) . ?
C23 C24 1.509(7) . ?
C23 C22 1.416(7) . ?
C27 C28 1.506(7) . ?
C27 C26 1.402(7) . ?
O21 C32 1.216(6) . ?
C15 C14 1.415(6) . ?
C15 C16 1.509(6) . ?
C2 C1 1.347(7) . ?
C2 C3 1.430(6) . ?
N3 C11 1.333(6) . ?
C18 C19 1.407(6) . ?
C18 C17 1.371(7) . ?
C20 C19 1.521(7) . ?
O24 H24 0.8400 . ?
O24 C37 1.489(9) . ?
C4 C3 1.515(7) . ?
C7 C6 1.405(7) . ?
C7 C8 1.511(7) . ?
C12 C11 1.513(7) . ?
C14 C13 1.362(7) . ?
C6 C5 1.357(7) . ?
C34 C33 1.361(7) . ?
C21 C22 1.363(7) . ?
C10 C11 1.417(7) . ?
C10 C9 1.357(7) . ?
C26 C25 1.372(7) . ?
C32 C31 1.507(8) . ?
C31 C30 1.415(8) . ?
C30 C29 1.362(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.442(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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 Eu1 O7 142.77(12) . . ?
O5 Eu1 H8A 88.5 . . ?
O5 Eu1 H8B 102.2 . . ?
O5 Eu1 O4 133.88(11) . . ?
O5 Eu1 O10 71.95(12) . 2_667 ?
O5 Eu1 O3 145.32(12) . . ?
O5 Eu1 N2 91.56(12) . . ?
O5 Eu1 N1 63.88(13) . . ?
O7 Eu1 H8A 95.0 . . ?
O7 Eu1 H8B 68.9 . . ?
O7 Eu1 N2 65.40(11) . . ?
O7 Eu1 N1 129.71(13) . . ?
O8 Eu1 O5 87.06(12) . . ?
O8 Eu1 O7 85.85(11) . . ?
O8 Eu1 H8A 17.2 . . ?
O8 Eu1 H8B 17.2 . . ?
O8 Eu1 O4 132.56(12) . . ?
O8 Eu1 O10 77.22(11) . 2_667 ?
O8 Eu1 O3 79.22(12) . . ?
O8 Eu1 O1 69.72(11) . . ?
O8 Eu1 N2 128.50(11) . . ?
O8 Eu1 N1 144.39(13) . . ?
H8A Eu1 H8B 28.6 . . ?
O4 Eu1 O7 73.49(12) . . ?
O4 Eu1 H8A 122.3 . . ?
O4 Eu1 H8B 121.4 . . ?
O4 Eu1 O10 92.41(12) . 2_667 ?
O4 Eu1 O3 53.58(12) . . ?
O4 Eu1 N2 80.74(12) . . ?
O4 Eu1 N1 70.21(13) . . ?
O10 Eu1 O7 140.81(11) 2_667 . ?
O10 Eu1 H8A 61.5 2_667 . ?
O10 Eu1 H8B 89.8 2_667 . ?
O10 Eu1 O3 73.99(12) 2_667 . ?
O10 Eu1 N2 149.63(11) 2_667 . ?
O10 Eu1 N1 74.53(12) 2_667 . ?
O3 Eu1 O7 68.20(11) . . ?
O3 Eu1 H8A 69.4 . . ?
O3 Eu1 H8B 71.2 . . ?
O3 Eu1 N2 121.86(13) . . ?
O3 Eu1 N1 112.61(12) . . ?
O1 Eu1 O5 70.39(12) . . ?
O1 Eu1 O7 72.88(12) . . ?
O1 Eu1 H8A 86.3 . . ?
O1 Eu1 H8B 68.1 . . ?
O1 Eu1 O4 137.22(12) . . ?
O1 Eu1 O10 130.34(12) . 2_667 ?
O1 Eu1 O3 131.28(12) . . ?
O1 Eu1 N2 61.55(12) . . ?
O1 Eu1 N1 114.55(12) . . ?
N2 Eu1 H8A 145.6 . . ?
N2 Eu1 H8B 119.1 . . ?
N1 Eu1 H8A 133.8 . . ?
N1 Eu1 H8B 161.4 . . ?
N1 Eu1 N2 75.32(12) . . ?
O11 Eu2 O13 127.59(12) . . ?
O11 Eu2 O9 141.34(12) . . ?
O11 Eu2 O16 135.18(11) . . ?
O11 Eu2 H16A 137.4 . . ?
O11 Eu2 H16B 118.2 . . ?
O11 Eu2 O2 86.52(11) . . ?
O11 Eu2 N6 65.02(12) . . ?
O11 Eu2 O15 73.74(12) . . ?
O11 Eu2 N4 63.03(11) . . ?
O11 Eu2 N5 87.02(12) . . ?
O13 Eu2 H16A 75.1 . . ?
O13 Eu2 H16B 103.3 . . ?
O13 Eu2 N6 62.59(12) . . ?
O13 Eu2 O15 138.84(12) . . ?
O13 Eu2 N4 144.78(12) . . ?
O13 Eu2 N5 77.50(12) . . ?
O9 Eu2 O13 70.42(12) . . ?
O9 Eu2 H16A 76.1 . . ?
O9 Eu2 H16B 82.4 . . ?
O9 Eu2 O2 132.06(11) . . ?
O9 Eu2 N6 118.37(12) . . ?
O9 Eu2 O15 73.60(12) . . ?
O9 Eu2 N4 125.20(12) . . ?
O9 Eu2 N5 61.88(12) . . ?
O16 Eu2 O13 88.05(12) . . ?
O16 Eu2 O9 69.64(11) . . ?
O16 Eu2 H16A 17.0 . . ?
O16 Eu2 H16B 17.0 . . ?
O16 Eu2 O2 75.49(11) . . ?
O16 Eu2 N6 140.23(13) . . ?
O16 Eu2 O15 97.71(12) . . ?
O16 Eu2 N4 72.26(12) . . ?
O16 Eu2 N5 131.51(12) . . ?
H16A Eu2 H16B 28.4 . . ?
O2 Eu2 O13 76.65(11) . . ?
O2 Eu2 H16A 62.2 . . ?
O2 Eu2 H16B 72.3 . . ?
O2 Eu2 N6 72.14(12) . . ?
O2 Eu2 O15 144.28(11) . . ?
O2 Eu2 N4 70.37(12) . . ?
O2 Eu2 N5 141.40(13) . . ?
N6 Eu2 H16A 123.2 . . ?
N6 Eu2 H16B 144.0 . . ?
N6 Eu2 N4 116.21(12) . . ?
N6 Eu2 N5 70.66(13) . . ?
O15 Eu2 H16A 114.8 . . ?
O15 Eu2 H16B 90.9 . . ?
O15 Eu2 N6 122.06(12) . . ?
O15 Eu2 N4 74.15(12) . . ?
O15 Eu2 N5 68.25(12) . . ?
N4 Eu2 H16A 78.8 . . ?
N4 Eu2 H16B 55.3 . . ?
N4 Eu2 N5 137.24(12) . . ?
N5 Eu2 H16A 135.5 . . ?
N5 Eu2 H16B 142.1 . . ?
O19 Eu3 O22 81.37(12) . . ?
O19 Eu3 O14 71.06(11) . . ?
O19 Eu3 O20 69.36(12) . . ?
O19 Eu3 N7 132.90(12) . . ?
O19 Eu3 N9 62.19(12) . . ?
O19 Eu3 N8 93.57(13) . . ?
O23 Eu3 O19 139.83(13) . . ?
O23 Eu3 O17 87.07(13) . . ?
O23 Eu3 O22 74.90(12) . . ?
O23 Eu3 O14 131.63(12) . . ?
O23 Eu3 O20 74.43(13) . . ?
O23 Eu3 N7 71.90(12) . . ?
O23 Eu3 N9 149.24(13) . . ?
O23 Eu3 N8 84.60(12) . . ?
O17 Eu3 O19 130.42(12) . . ?
O17 Eu3 O22 139.21(12) . . ?
O17 Eu3 O14 89.43(11) . . ?
O17 Eu3 O20 131.68(12) . . ?
O17 Eu3 N7 63.11(12) . . ?
O17 Eu3 N9 68.29(12) . . ?
O17 Eu3 N8 71.74(12) . . ?
O22 Eu3 O20 78.59(13) . . ?
O22 Eu3 N7 76.47(12) . . ?
O22 Eu3 N9 135.86(12) . . ?
O22 Eu3 N8 139.74(12) . . ?
O14 Eu3 O22 76.93(12) . . ?
O14 Eu3 O20 135.86(12) . . ?
O14 Eu3 N7 63.73(12) . . ?
O14 Eu3 N9 68.57(12) . . ?
O14 Eu3 N8 139.04(13) . . ?
O20 Eu3 N7 142.18(13) . . ?
O20 Eu3 N9 107.91(13) . . ?
O20 Eu3 N8 62.51(13) . . ?
N9 Eu3 N7 109.82(12) . . ?
N8 Eu3 N7 129.40(13) . . ?
N8 Eu3 N9 70.68(13) . . ?
N1 S1 C1 92.7(2) . . ?
N6 S6 C21 93.2(2) . . ?
N4 S4 C13 93.4(2) . . ?
N9 S9 C33 93.0(3) . . ?
N8 S8 C29 92.6(3) . . ?
N2 S2 C5 94.0(2) . . ?
N7 S7 C25 94.0(2) . . ?
N5 S5 C17 94.2(2) . . ?
N3 S3 C9 95.3(3) . . ?
C16 O11 Eu2 128.8(3) . . ?
C4 O5 Eu1 126.4(3) . . ?
C24 O13 Eu2 127.7(3) . . ?
C36 O7 Eu1 125.0(3) . . ?
Eu1 O8 H8A 109.9 . . ?
Eu1 O8 H8B 109.8 . . ?
H8A O8 H8B 104.0 . . ?
C36 O19 Eu3 129.8(3) . . ?
Eu3 O23 H23A 125.7 . . ?
Eu3 O23 H23B 127.2 . . ?
H23A O23 H23B 104.5 . . ?
C28 O17 Eu3 129.3(3) . . ?
C20 O9 Eu2 130.2(3) . . ?
C12 O4 Eu1 90.5(3) . . ?
Eu2 O16 H16A 109.4 . . ?
Eu2 O16 H16B 109.4 . . ?
H16A O16 H16B 104.3 . . ?
C8 O2 Eu2 136.7(3) . . ?
Eu3 O22 H22A 109.6 . . ?
Eu3 O22 H22B 109.5 . . ?
H22A O22 H22B 104.3 . . ?
H25A O25 H25B 109.5 . . ?
C24 O14 Eu3 137.4(3) . . ?
C32 O20 Eu3 127.3(4) . . ?
C20 O10 Eu1 134.0(3) . 2_667 ?
C12 O3 Eu1 90.7(3) . . ?
C8 O1 Eu1 128.3(3) . . ?
S6 N6 Eu2 130.0(2) . . ?
C23 N6 Eu2 118.8(3) . . ?
C23 N6 S6 111.2(4) . . ?
Eu2 O15 H15A 109.2 . . ?
Eu2 O15 H15B 109.3 . . ?
H15A O15 H15B 104.5 . . ?
S7 N7 Eu3 132.4(2) . . ?
C27 N7 Eu3 112.3(3) . . ?
C27 N7 S7 110.6(3) . . ?
S2 N2 Eu1 134.1(2) . . ?
C7 N2 Eu1 112.8(3) . . ?
C7 N2 S2 110.2(3) . . ?
S9 N9 Eu3 131.6(2) . . ?
C35 N9 Eu3 116.6(3) . . ?
C35 N9 S9 111.8(4) . . ?
S1 N1 Eu1 129.7(2) . . ?
C3 N1 Eu1 117.7(3) . . ?
C3 N1 S1 111.9(3) . . ?
S4 N4 Eu2 131.5(2) . . ?
C15 N4 Eu2 116.7(3) . . ?
C15 N4 S4 111.6(3) . . ?
S8 N8 Eu3 130.5(2) . . ?
C31 N8 Eu3 116.6(4) . . ?
C31 N8 S8 111.9(4) . . ?
S5 N5 Eu2 131.3(2) . . ?
C19 N5 Eu2 117.8(3) . . ?
C19 N5 S5 110.5(3) . . ?
N9 C35 C36 115.3(5) . . ?
N9 C35 C34 114.4(5) . . ?
C34 C35 C36 130.2(5) . . ?
N6 C23 C24 115.1(5) . . ?
N6 C23 C22 115.2(4) . . ?
C22 C23 C24 129.6(5) . . ?
O7 C36 O19 125.9(5) . . ?
O7 C36 C35 118.4(5) . . ?
O19 C36 C35 115.7(4) . . ?
N7 C27 C28 116.3(4) . . ?
N7 C27 C26 115.4(5) . . ?
C26 C27 C28 128.3(5) . . ?
O13 C24 C23 115.5(5) . . ?
O14 C24 O13 127.4(5) . . ?
O14 C24 C23 117.1(5) . . ?
N4 C15 C14 114.4(4) . . ?
N4 C15 C16 115.2(4) . . ?
C14 C15 C16 130.4(4) . . ?
C1 C2 Cl6 123.2(4) . . ?
C1 C2 C3 110.3(5) . . ?
C3 C2 Cl6 126.4(4) . . ?
C11 N3 S3 109.6(4) . . ?
C19 C18 Cl8 127.0(4) . . ?
C17 C18 Cl8 122.2(4) . . ?
C17 C18 C19 110.7(4) . . ?
O9 C20 C19 114.9(4) . . ?
O10 C20 O9 127.1(5) . . ?
O10 C20 C19 118.0(5) . . ?
C37 O24 H24 109.5 . . ?
O5 C4 C3 114.2(5) . . ?
O6 C4 O5 127.2(5) . . ?
O6 C4 C3 118.6(5) . . ?
N2 C7 C6 115.8(5) . . ?
N2 C7 C8 116.6(4) . . ?
C6 C7 C8 127.6(5) . . ?
O17 C28 C27 115.2(5) . . ?
O18 C28 O17 126.9(5) . . ?
O18 C28 C27 117.8(5) . . ?
O4 C12 C11 117.8(5) . . ?
O3 C12 O4 124.1(5) . . ?
O3 C12 C11 118.1(5) . . ?
C15 C14 Cl12 126.5(4) . . ?
C13 C14 Cl12 123.2(4) . . ?
C13 C14 C15 110.3(4) . . ?
C7 C6 Cl2 126.8(4) . . ?
C5 C6 Cl2 122.8(4) . . ?
C5 C6 C7 110.4(5) . . ?
Cl5 C1 S1 121.9(3) . . ?
C2 C1 S1 111.0(4) . . ?
C2 C1 Cl5 127.0(4) . . ?
N5 C19 C18 115.2(4) . . ?
N5 C19 C20 115.0(4) . . ?
C18 C19 C20 129.6(5) . . ?
O2 C8 O1 126.7(5) . . ?
O2 C8 C7 117.9(4) . . ?
O1 C8 C7 115.5(4) . . ?
O11 C16 C15 115.2(4) . . ?
O12 C16 O11 125.7(4) . . ?
O12 C16 C15 119.1(4) . . ?
Cl11 C13 S4 123.6(3) . . ?
C14 C13 S4 110.3(4) . . ?
C14 C13 Cl11 126.0(4) . . ?
C35 C34 Cl14 126.5(4) . . ?
C33 C34 Cl14 123.4(5) . . ?
C33 C34 C35 110.1(5) . . ?
Cl7 C17 S5 122.5(3) . . ?
C18 C17 Cl7 128.1(4) . . ?
C18 C17 S5 109.3(4) . . ?
N1 C3 C2 114.1(5) . . ?
N1 C3 C4 116.6(4) . . ?
C2 C3 C4 129.3(5) . . ?
Cl1 C5 S2 123.2(3) . . ?
C6 C5 S2 109.7(4) . . ?
C6 C5 Cl1 127.2(4) . . ?
S6 C21 Cl9 121.5(3) . . ?
C22 C21 S6 110.9(4) . . ?
C22 C21 Cl9 127.5(5) . . ?
Cl13 C33 S9 121.2(4) . . ?
C34 C33 S9 110.6(4) . . ?
C34 C33 Cl13 128.2(5) . . ?
C23 C22 Cl10 127.2(4) . . ?
C21 C22 Cl10 123.4(4) . . ?
C21 C22 C23 109.4(5) . . ?
C11 C10 Cl4 125.9(4) . . ?
C9 C10 Cl4 122.7(5) . . ?
C9 C10 C11 111.4(5) . . ?
N3 C11 C12 117.9(5) . . ?
N3 C11 C10 115.4(5) . . ?
C10 C11 C12 126.6(5) . . ?
C27 C26 Cl18 127.3(4) . . ?
C25 C26 Cl18 121.7(4) . . ?
C25 C26 C27 111.0(5) . . ?
O20 C32 C31 114.7(5) . . ?
O21 C32 O20 126.4(6) . . ?
O21 C32 C31 118.9(6) . . ?
N8 C31 C32 116.8(5) . . ?
N8 C31 C30 114.6(5) . . ?
C30 C31 C32 128.6(5) . . ?
Cl17 C25 S7 123.0(3) . . ?
C26 C25 S7 109.0(4) . . ?
C26 C25 Cl17 128.0(4) . . ?
C31 C30 Cl16 127.2(5) . . ?
C29 C30 Cl16 123.1(5) . . ?
C29 C30 C31 109.7(5) . . ?
S8 C29 Cl15 122.8(4) . . ?
C30 C29 S8 111.2(4) . . ?
C30 C29 Cl15 126.0(5) . . ?
Cl3 C9 S3 122.6(4) . . ?
C10 C9 S3 108.2(5) . . ?
C10 C9 Cl3 129.1(5) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
O24 C37 H37A 108.6 . . ?
O24 C37 H37B 108.6 . . ?
C38 C37 O24 114.8(7) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?

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 O5 C4 O6 177.1(4) . . . . ?
Eu1 O5 C4 C3 -2.3(6) . . . . ?
Eu1 O7 C36 O19 -27.2(7) . . . . ?
Eu1 O7 C36 C35 155.2(3) . . . . ?
Eu1 O4 C12 O3 11.0(5) . . . . ?
Eu1 O4 C12 C11 -167.3(4) . . . . ?
Eu1 O10 C20 O9 -4.0(9) 2_667 . . . ?
Eu1 O10 C20 C19 178.6(3) 2_667 . . . ?
Eu1 O3 C12 O4 -10.9(5) . . . . ?
Eu1 O3 C12 C11 167.4(4) . . . . ?
Eu1 O1 C8 O2 -160.7(4) . . . . ?
Eu1 O1 C8 C7 21.0(6) . . . . ?
Eu1 N2 C7 C6 164.5(3) . . . . ?
Eu1 N2 C7 C8 -15.6(6) . . . . ?
Eu1 N1 C3 C2 169.3(3) . . . . ?
Eu1 N1 C3 C4 -13.2(5) . . . . ?
Eu2 O11 C16 O12 167.1(4) . . . . ?
Eu2 O11 C16 C15 -9.9(7) . . . . ?
Eu2 O13 C24 O14 -174.9(4) . . . . ?
Eu2 O13 C24 C23 6.7(6) . . . . ?
Eu2 O9 C20 O10 -173.1(4) . . . . ?
Eu2 O9 C20 C19 4.4(7) . . . . ?
Eu2 O2 C8 O1 -2.3(8) . . . . ?
Eu2 O2 C8 C7 176.0(3) . . . . ?
Eu2 N6 C23 C24 -0.7(5) . . . . ?
Eu2 N6 C23 C22 179.6(3) . . . . ?
Eu2 N4 C15 C14 173.3(4) . . . . ?
Eu2 N4 C15 C16 -9.0(6) . . . . ?
Eu2 N5 C19 C18 -173.0(3) . . . . ?
Eu2 N5 C19 C20 3.3(6) . . . . ?
Eu3 O19 C36 O7 -169.3(4) . . . . ?
Eu3 O19 C36 C35 8.4(7) . . . . ?
Eu3 O17 C28 O18 173.6(4) . . . . ?
Eu3 O17 C28 C27 -5.0(6) . . . . ?
Eu3 O14 C24 O13 -1.3(9) . . . . ?
Eu3 O14 C24 C23 177.1(3) . . . . ?
Eu3 O20 C32 O21 -172.4(4) . . . . ?
Eu3 O20 C32 C31 8.6(7) . . . . ?
Eu3 N7 C27 C28 -21.8(5) . . . . ?
Eu3 N7 C27 C26 159.4(3) . . . . ?
Eu3 N9 C35 C36 0.7(5) . . . . ?
Eu3 N9 C35 C34 -177.8(3) . . . . ?
Eu3 N8 C31 C32 -13.6(6) . . . . ?
Eu3 N8 C31 C30 169.1(3) . . . . ?
S1 N1 C3 C2 -1.9(5) . . . . ?
S1 N1 C3 C4 175.6(3) . . . . ?
Cl6 C2 C1 S1 175.7(3) . . . . ?
Cl6 C2 C1 Cl5 -2.7(7) . . . . ?
Cl6 C2 C3 N1 -174.2(4) . . . . ?
Cl6 C2 C3 C4 8.7(8) . . . . ?
S6 N6 C23 C24 -178.9(3) . . . . ?
S6 N6 C23 C22 1.4(6) . . . . ?
S6 C21 C22 Cl10 -176.9(3) . . . . ?
S6 C21 C22 C23 1.4(6) . . . . ?
S4 N4 C15 C14 -2.2(6) . . . . ?
S4 N4 C15 C16 175.6(4) . . . . ?
Cl4 C10 C11 N3 179.4(4) . . . . ?
Cl4 C10 C11 C12 0.8(8) . . . . ?
Cl4 C10 C9 S3 -179.9(3) . . . . ?
Cl4 C10 C9 Cl3 -1.3(8) . . . . ?
S9 N9 C35 C36 -179.5(3) . . . . ?
S9 N9 C35 C34 2.1(6) . . . . ?
S8 N8 C31 C32 176.3(4) . . . . ?
S8 N8 C31 C30 -1.0(6) . . . . ?
Cl12 C14 C13 S4 179.5(3) . . . . ?
Cl12 C14 C13 Cl11 1.2(8) . . . . ?
Cl8 C18 C19 N5 -176.3(4) . . . . ?
Cl8 C18 C19 C20 8.1(8) . . . . ?
Cl8 C18 C17 Cl7 -5.9(8) . . . . ?
Cl8 C18 C17 S5 176.1(3) . . . . ?
S2 N2 C7 C6 1.1(6) . . . . ?
S2 N2 C7 C8 -179.0(3) . . . . ?
Cl18 C26 C25 S7 179.7(3) . . . . ?
Cl18 C26 C25 Cl17 -1.6(8) . . . . ?
S7 N7 C27 C28 179.4(3) . . . . ?
S7 N7 C27 C26 0.5(5) . . . . ?
S5 N5 C19 C18 0.0(6) . . . . ?
S5 N5 C19 C20 176.3(3) . . . . ?
Cl2 C6 C5 S2 179.4(3) . . . . ?
Cl2 C6 C5 Cl1 -1.4(8) . . . . ?
Cl14 C34 C33 S9 -179.2(3) . . . . ?
Cl14 C34 C33 Cl13 1.5(8) . . . . ?
Cl9 C21 C22 Cl10 3.1(8) . . . . ?
Cl9 C21 C22 C23 -178.5(4) . . . . ?
S3 N3 C11 C12 179.1(4) . . . . ?
S3 N3 C11 C10 0.3(6) . . . . ?
Cl16 C30 C29 S8 178.9(3) . . . . ?
Cl16 C30 C29 Cl15 -2.4(7) . . . . ?
O5 C4 C3 N1 10.5(7) . . . . ?
O5 C4 C3 C2 -172.5(4) . . . . ?
O9 C20 C19 N5 -4.8(7) . . . . ?
O9 C20 C19 C18 170.9(5) . . . . ?
O4 C12 C11 N3 146.8(5) . . . . ?
O4 C12 C11 C10 -34.5(7) . . . . ?
O6 C4 C3 N1 -169.0(4) . . . . ?
O6 C4 C3 C2 8.0(8) . . . . ?
O20 C32 C31 N8 4.6(7) . . . . ?
O20 C32 C31 C30 -178.5(5) . . . . ?
O10 C20 C19 N5 172.9(5) . . . . ?
O10 C20 C19 C18 -11.4(8) . . . . ?
O3 C12 C11 N3 -31.6(7) . . . . ?
O3 C12 C11 C10 147.1(5) . . . . ?
N6 S6 C21 Cl9 179.3(4) . . . . ?
N6 S6 C21 C22 -0.6(4) . . . . ?
N6 C23 C24 O13 -3.4(7) . . . . ?
N6 C23 C24 O14 178.0(5) . . . . ?
N6 C23 C22 Cl10 176.5(4) . . . . ?
N6 C23 C22 C21 -1.8(7) . . . . ?
N7 S7 C25 Cl17 -179.3(4) . . . . ?
N7 S7 C25 C26 -0.5(4) . . . . ?
N7 C27 C28 O17 19.3(6) . . . . ?
N7 C27 C28 O18 -159.5(4) . . . . ?
N7 C27 C26 Cl18 -179.7(4) . . . . ?
N7 C27 C26 C25 -0.9(7) . . . . ?
N2 S2 C5 Cl1 -178.4(4) . . . . ?
N2 S2 C5 C6 0.9(5) . . . . ?
N2 C7 C6 Cl2 179.8(4) . . . . ?
N2 C7 C6 C5 -0.4(7) . . . . ?
N2 C7 C8 O2 -178.4(4) . . . . ?
N2 C7 C8 O1 0.1(7) . . . . ?
N9 S9 C33 Cl13 -179.5(4) . . . . ?
N9 S9 C33 C34 1.1(5) . . . . ?
N9 C35 C36 O7 172.8(4) . . . . ?
N9 C35 C36 O19 -5.1(7) . . . . ?
N9 C35 C34 Cl14 177.8(4) . . . . ?
N9 C35 C34 C33 -1.2(7) . . . . ?
N1 S1 C1 Cl5 177.5(3) . . . . ?
N1 S1 C1 C2 -0.9(4) . . . . ?
N4 S4 C13 Cl11 177.2(4) . . . . ?
N4 S4 C13 C14 -1.1(5) . . . . ?
N4 C15 C14 Cl12 -178.0(4) . . . . ?
N4 C15 C14 C13 1.3(7) . . . . ?
N4 C15 C16 O11 12.0(7) . . . . ?
N4 C15 C16 O12 -165.2(5) . . . . ?
N8 S8 C29 Cl15 -179.1(4) . . . . ?
N8 S8 C29 C30 -0.4(4) . . . . ?
N8 C31 C30 Cl16 -178.2(4) . . . . ?
N8 C31 C30 C29 0.7(7) . . . . ?
N5 S5 C17 Cl7 -177.2(4) . . . . ?
N5 S5 C17 C18 1.0(4) . . . . ?
C35 C34 C33 S9 -0.2(6) . . . . ?
C35 C34 C33 Cl13 -179.5(4) . . . . ?
C36 C35 C34 Cl14 -0.4(8) . . . . ?
C36 C35 C34 C33 -179.4(5) . . . . ?
C27 C26 C25 S7 0.8(6) . . . . ?
C27 C26 C25 Cl17 179.5(4) . . . . ?
O21 C32 C31 N8 -174.5(5) . . . . ?
O21 C32 C31 C30 2.4(9) . . . . ?
C24 C23 C22 Cl10 -3.3(8) . . . . ?
C24 C23 C22 C21 178.4(5) . . . . ?
C15 C14 C13 S4 0.1(6) . . . . ?
C15 C14 C13 Cl11 -178.2(4) . . . . ?
N3 S3 C9 Cl3 -177.9(4) . . . . ?
N3 S3 C9 C10 0.8(4) . . . . ?
C7 C6 C5 S2 -0.4(6) . . . . ?
C7 C6 C5 Cl1 178.8(4) . . . . ?
C28 C27 C26 Cl18 1.6(8) . . . . ?
C28 C27 C26 C25 -179.6(5) . . . . ?
C14 C15 C16 O11 -170.7(5) . . . . ?
C14 C15 C16 O12 12.1(9) . . . . ?
C6 C7 C8 O2 1.5(8) . . . . ?
C6 C7 C8 O1 180.0(5) . . . . ?
C1 S1 N1 Eu1 -168.3(3) . . . . ?
C1 S1 N1 C3 1.6(4) . . . . ?
C1 C2 C3 N1 1.2(6) . . . . ?
C1 C2 C3 C4 -175.9(5) . . . . ?
C19 C18 C17 Cl7 177.0(4) . . . . ?
C19 C18 C17 S5 -1.1(6) . . . . ?
C8 C7 C6 Cl2 -0.1(8) . . . . ?
C8 C7 C6 C5 179.7(5) . . . . ?
C16 C15 C14 Cl12 4.6(9) . . . . ?
C16 C15 C14 C13 -176.0(5) . . . . ?
C13 S4 N4 Eu2 -172.7(3) . . . . ?
C13 S4 N4 C15 1.9(4) . . . . ?
C34 C35 C36 O7 -9.1(8) . . . . ?
C34 C35 C36 O19 173.1(5) . . . . ?
C17 S5 N5 Eu2 171.2(3) . . . . ?
C17 S5 N5 C19 -0.6(4) . . . . ?
C17 C18 C19 N5 0.7(7) . . . . ?
C17 C18 C19 C20 -174.9(5) . . . . ?
C3 C2 C1 S1 0.0(5) . . . . ?
C3 C2 C1 Cl5 -178.3(4) . . . . ?
C5 S2 N2 Eu1 -159.7(3) . . . . ?
C5 S2 N2 C7 -1.1(4) . . . . ?
C21 S6 N6 Eu2 -178.3(3) . . . . ?
C21 S6 N6 C23 -0.4(4) . . . . ?
C33 S9 N9 Eu3 178.0(3) . . . . ?
C33 S9 N9 C35 -1.8(4) . . . . ?
C22 C23 C24 O13 176.3(5) . . . . ?
C22 C23 C24 O14 -2.3(8) . . . . ?
C11 C10 C9 S3 -0.7(6) . . . . ?
C11 C10 C9 Cl3 177.8(4) . . . . ?
C26 C27 C28 O17 -162.1(5) . . . . ?
C26 C27 C28 O18 19.2(8) . . . . ?
C32 C31 C30 Cl16 4.9(9) . . . . ?
C32 C31 C30 C29 -176.2(5) . . . . ?
C31 C30 C29 S8 -0.1(6) . . . . ?
C31 C30 C29 Cl15 178.6(4) . . . . ?
C25 S7 N7 Eu3 -153.1(3) . . . . ?
C25 S7 N7 C27 0.0(4) . . . . ?
C29 S8 N8 Eu3 -167.5(3) . . . . ?
C29 S8 N8 C31 0.8(4) . . . . ?
C9 S3 N3 C11 -0.6(4) . . . . ?
C9 C10 C11 N3 0.3(7) . . . . ?
C9 C10 C11 C12 -178.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
