# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_20jane_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2288468'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H61 Co N6 O25 S2 Tb'
_chemical_formula_sum            'C54 H61 Co N6 O25 S2 Tb'
_chemical_formula_weight         1476.07
_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'
Co Co 0.3494 0.9721 '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                   13.6097(8)
_cell_length_b                   13.9046(8)
_cell_length_c                   18.5959(11)
_cell_angle_alpha                68.205(2)
_cell_angle_beta                 70.537(2)
_cell_angle_gamma                81.543(2)
_cell_volume                     3079.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12830
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12830
_reflns_number_total             15412
_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-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.548
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.102
_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)+(0.0856P)²+21.9305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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
 Tb1-H15A \\sim Tb1-H15B
 with sigma of 0.02
3. Others
 Fixed Sof: Tb1(0.75) Tb2(0.25)
4.a Free rotating group:
 O15(H15A,H15B), O8W(H8WA,H8WB), O7W(H7WA,H7WB), O4W(H4WA,H4WB), O6W(H6WA,
 H6WB), O1W(H1WA,H1WB), O5W(H5W)
4.b Rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C26(H26), C12(H12), C35(H35), C34(H34), C28(H28), C29(H29),
 C16(H16), C49(H49), C39(H39), C31(H31), C9(H9A), C25(H25), C47(H47), C40(H40),
 C48(H48), C43(H43), C2(H2), C20(H20), C8(H8), C37(H37), C44(H44), C38(H38),
 C19(H19), C5(H5), C1(H1), C46(H46), C17(H17), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C)
4.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O17(H17A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.09441(5) 0.84387(6) 0.80616(5) 0.00876(13) Uani 0.75 1 d D . P A 1
Co1 Co 0.39829(6) 0.77326(6) 0.25953(4) 0.01174(16) Uani 1 1 d . . . . .
S1 S -0.00014(12) 1.03548(13) 0.61143(10) 0.0226(3) Uani 1 1 d . . . . .
S2 S 0.10776(16) 0.36752(17) 0.65790(13) 0.0387(4) Uani 1 1 d . . . . .
O16 O -0.0034(3) 0.9254(4) 0.6700(3) 0.0232(9) Uani 1 1 d . . . . .
O3 O 0.5748(3) 0.7388(3) 0.4038(3) 0.0201(9) Uani 1 1 d . . . . .
O2 O 0.6120(3) 0.8434(3) 0.0382(3) 0.0220(9) Uani 1 1 d . . . . .
O9 O 0.6125(4) 0.0385(3) 0.4347(3) 0.0229(9) Uani 1 1 d . . . . .
H9 H 0.646492 -0.015500 0.435388 0.034 Uiso 1 1 calc R U . . .
O6 O -0.1618(3) 0.7596(4) 0.7511(3) 0.0230(9) Uani 1 1 d . . . . .
O1 O 0.2552(3) 0.4985(3) 0.3667(3) 0.0195(8) Uani 1 1 d . . . . .
O12 O 0.0135(3) 0.9589(3) -0.1779(3) 0.0211(9) Uani 1 1 d . . . . .
O10 O 0.7524(4) 0.1068(4) 0.3328(3) 0.0278(10) Uani 1 1 d . . . . .
O15 O -0.2673(3) 0.8034(4) 0.9014(3) 0.0239(9) Uani 1 1 d G . . . .
H15A H -0.300625 0.829756 0.937469 0.036 Uiso 1 1 d DG U . A .
H15B H -0.309912 0.762384 0.903983 0.036 Uiso 1 1 d DG U . A .
O3W O 0.6827(4) -0.1488(3) 0.4429(3) 0.0245(9) Uani 1 1 d . . . . .
O14 O -0.0898(4) 0.6547(4) 0.8881(3) 0.0270(10) Uani 1 1 d . . . . .
H14A H -0.053403 0.642218 0.922141 0.040 Uiso 1 1 d R U . A .
H14B H -0.054614 0.620028 0.855809 0.040 Uiso 1 1 d R U . . .
O4 O 0.1867(3) 1.0077(3) 0.2302(3) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.5056(4) 0.8503(4) 0.1621(3) 0.0137(9) Uani 1 1 d . . . . .
O5 O -0.2897(3) 0.7254(4) 0.7160(3) 0.0251(10) Uani 1 1 d . . . . .
O11 O -0.0646(3) 0.8296(3) -0.0706(3) 0.0207(9) Uani 1 1 d . . . . .
O8W O -0.2025(4) 0.7873(4) 0.0813(3) 0.0300(11) Uani 1 1 d G . . . .
H8WA H -0.155890 0.803234 0.035233 0.045 Uiso 1 1 d G U . . .
H8WB H -0.187545 0.724804 0.106233 0.045 Uiso 1 1 d G U . . .
N4 N 0.3828(4) 0.8684(4) 0.3121(3) 0.0139(9) Uani 1 1 d . . . . .
N2 N 0.2991(4) 0.6663(4) 0.3407(3) 0.0147(9) Uani 1 1 d . . . . .
O7W O -0.3835(4) 0.6757(4) 0.8818(3) 0.0350(12) Uani 1 1 d G . . . .
H7WA H -0.358542 0.619222 0.908354 0.052 Uiso 1 1 d G U . . .
H7WB H -0.353064 0.689352 0.831182 0.052 Uiso 1 1 d G U . . .
N6 N 0.2881(4) 0.8631(4) 0.2184(3) 0.0143(9) Uani 1 1 d . . . . .
N5 N 0.5006(4) 0.7128(4) 0.3180(3) 0.0143(9) Uani 1 1 d . . . . .
O4W O 0.6581(4) -0.2927(4) 0.5925(3) 0.0304(11) Uani 1 1 d G . . . .
H4WA H 0.678836 -0.266067 0.619240 0.046 Uiso 1 1 d G U . . .
H4WB H 0.690334 -0.350277 0.593843 0.046 Uiso 1 1 d G U . . .
N1 N 0.4230(4) 0.6820(4) 0.2026(3) 0.0156(9) Uani 1 1 d . . . . .
O13 O 0.0793(3) 0.7707(4) 0.7735(3) 0.0259(10) Uani 1 1 d . . . . .
H13A H 0.094071 0.731230 0.817562 0.039 Uiso 1 1 d R U . A .
H13B H 0.122402 0.821591 0.752213 0.039 Uiso 1 1 d R U . . .
C30 C -0.0156(5) 0.7169(5) 0.6174(4) 0.0182(11) Uani 1 1 d . . . . .
H30 H 0.006849 0.736572 0.651883 0.022 Uiso 1 1 calc R U . . .
O7 O 0.8105(4) 1.3652(4) 0.1316(4) 0.0380(12) Uani 1 1 d . . . . .
C27 C 0.0649(5) 0.6985(5) 0.5485(4) 0.0173(11) Uani 1 1 d . . . . .
O6W O -0.2252(5) 0.5278(5) 0.8813(4) 0.0463(15) Uani 1 1 d G . . . .
H6WA H -0.183386 0.499852 0.848706 0.069 Uiso 1 1 d G U . . .
H6WB H -0.220159 0.489564 0.927765 0.069 Uiso 1 1 d G U . . .
C10 C 0.3146(4) 0.9461(5) 0.2996(3) 0.0163(11) Uani 1 1 d . . . . .
C24 C 0.2214(4) 0.6738(4) 0.4121(3) 0.0146(10) Uani 1 1 d . . . . .
O1W O 0.8369(5) 1.6024(4) 0.0564(4) 0.0402(13) Uani 1 1 d G . . . .
H1WA H 0.781307 1.568797 0.084085 0.060 Uiso 1 1 d G U . . .
H1WB H 0.880095 1.572466 0.082529 0.060 Uiso 1 1 d G U . . .
C6 C 0.5412(4) 0.8098(4) 0.1038(4) 0.0160(11) Uani 1 1 d . . . . .
O8 O 0.7174(5) 1.4715(5) 0.0576(4) 0.0459(15) Uani 1 1 d . . . . .
C41 C 0.0011(5) 0.9037(5) -0.1052(4) 0.0169(11) Uani 1 1 d . . . . .
C3 C 0.4921(4) 0.7079(4) 0.1285(3) 0.0152(10) Uani 1 1 d . . . . .
C14 C 0.5141(4) 0.7640(4) 0.3619(3) 0.0153(11) Uani 1 1 d . . . . .
O5W O -0.1469(5) 0.4759(4) 0.7490(4) 0.0429(14) Uani 1 1 d G . . . .
H5W H -0.155624 0.505331 0.702445 0.064 Uiso 1 1 d G U . . .
C26 C 0.1686(5) 0.7161(5) 0.5341(4) 0.0211(12) Uani 1 1 d . . . . .
H26 H 0.186450 0.737072 0.570085 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4419(5) 0.9335(5) 0.3903(4) 0.0211(12) Uani 1 1 d . . . . .
H12 H 0.485601 0.928297 0.420930 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4463(4) 0.8596(5) 0.3564(4) 0.0161(11) Uani 1 1 d . . . . .
C13 C 0.2575(4) 0.9420(5) 0.2448(4) 0.0171(11) Uani 1 1 d . . . . .
C35 C 0.2031(5) 0.9297(5) 0.0360(4) 0.0190(11) Uani 1 1 d . . . . .
H35 H 0.211965 0.982537 -0.014055 0.023 Uiso 1 1 calc R U . . .
C51 C 0.1125(6) 1.0332(6) 0.5279(4) 0.0305(15) Uani 1 1 d . . . . .
H51A H 0.173148 1.015336 0.546093 0.046 Uiso 1 1 calc R U . . .
H51B H 0.120525 1.100285 0.486107 0.046 Uiso 1 1 calc R U . . .
H51C H 0.104191 0.982640 0.506642 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2550(4) 0.9327(5) 0.0868(4) 0.0177(11) Uani 1 1 d . . . . .
H34 H 0.299741 0.986431 0.070684 0.021 Uiso 1 1 calc R U . . .
C28 C 0.0412(5) 0.6649(5) 0.4936(4) 0.0202(12) Uani 1 1 d . . . . .
H28 H -0.027271 0.649521 0.503129 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2408(4) 0.8547(5) 0.1631(4) 0.0164(11) Uani 1 1 d . . . . .
C29 C 0.1166(5) 0.6545(5) 0.4267(3) 0.0183(11) Uani 1 1 d . . . . .
H29 H 0.098644 0.634410 0.390392 0.022 Uiso 1 1 calc R U . . .
C42 C 0.5459(4) 0.6125(4) 0.3250(3) 0.0146(10) Uani 1 1 d . . . . .
C16 C 0.5175(5) 1.0389(5) 0.1141(4) 0.0264(14) Uani 1 1 d . . . . .
H16 H 0.465228 1.047066 0.090205 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5521(5) 0.9410(5) 0.1533(4) 0.0190(12) Uani 1 1 d . . . . .
C53 C 0.0585(6) 0.4407(6) 0.7050(4) 0.0328(16) Uani 1 1 d . . . . .
H53A H -0.015927 0.441373 0.717760 0.049 Uiso 1 1 calc R U . . .
H53B H 0.083459 0.509335 0.672545 0.049 Uiso 1 1 calc R U . . .
H53C H 0.077001 0.417460 0.754426 0.049 Uiso 1 1 calc R U . . .
C49 C 0.6193(5) 0.2179(5) 0.3842(4) 0.0207(12) Uani 1 1 d . . . . .
H49 H 0.554685 0.218418 0.422548 0.025 Uiso 1 1 calc R U . . .
C39 C 0.0756(5) 0.8448(5) 0.0077(4) 0.0205(12) Uani 1 1 d . . . . .
H39 H 0.041342 0.783615 0.023967 0.025 Uiso 1 1 calc R U . . .
C31 C -0.1172(5) 0.7083(5) 0.6356(4) 0.0210(12) Uani 1 1 d . . . . .
H31 H -0.141382 0.686428 0.603086 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3067(5) 1.0226(5) 0.3316(4) 0.0203(12) Uani 1 1 d . . . . .
H9A H 0.259390 1.077826 0.322419 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2465(5) 0.7031(5) 0.4671(4) 0.0196(12) Uani 1 1 d . . . . .
H25 H 0.315573 0.714228 0.459359 0.024 Uiso 1 1 calc R U . . .
C32 C -0.1943(5) 0.7318(5) 0.7050(4) 0.0194(12) Uani 1 1 d . . . . .
C47 C 0.6289(5) 0.5956(4) 0.2611(4) 0.0177(11) Uani 1 1 d . . . . .
H47 H 0.658105 0.651446 0.215072 0.021 Uiso 1 1 calc R U . . .
C40 C 0.0637(5) 0.9198(5) -0.0593(4) 0.0191(11) Uani 1 1 d . . . . .
H40 H 0.095270 0.983004 -0.077360 0.023 Uiso 1 1 calc R U . . .
C45 C 0.6240(5) 0.4107(4) 0.3349(4) 0.0178(11) Uani 1 1 d . . . . .
C50 C 0.6686(5) 0.1175(5) 0.3801(4) 0.0196(12) Uani 1 1 d . . . . .
C48 C 0.6635(5) 0.3071(5) 0.3355(4) 0.0200(12) Uani 1 1 d . . . . .
H48 H 0.727194 0.303435 0.297089 0.024 Uiso 1 1 calc R U . . .
C43 C 0.5040(5) 0.5277(5) 0.3935(4) 0.0172(11) Uani 1 1 d . . . . .
H43 H 0.449527 0.538313 0.436186 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5168(5) 0.6395(5) 0.0864(4) 0.0224(12) Uani 1 1 d . . . . .
H2 H 0.563501 0.657149 0.034185 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1367(5) 0.8484(5) 0.0582(4) 0.0188(11) Uani 1 1 d . . . . .
C4 C 0.3778(4) 0.5897(4) 0.2409(3) 0.0137(10) Uani 1 1 d . . . . .
O2W O 0.9561(6) 1.5190(6) 0.1549(5) 0.066(2) Uani 1 1 d . . . . .
C20 C 0.6319(5) 0.9305(5) 0.1874(4) 0.0229(13) Uani 1 1 d . . . . .
H20 H 0.656070 0.864639 0.212994 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3711(5) 1.0155(5) 0.3779(4) 0.0224(13) Uani 1 1 d . . . . .
H8 H 0.366552 1.066066 0.400553 0.027 Uiso 1 1 calc R U . . .
C37 C 0.1285(5) 0.7680(5) 0.1320(4) 0.0219(12) Uani 1 1 d . . . . .
H37 H 0.088589 0.711080 0.146321 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5418(5) 0.4278(4) 0.3993(3) 0.0168(11) Uani 1 1 d . . . . .
H44 H 0.512815 0.372172 0.445634 0.020 Uiso 1 1 calc R U . . .
C38 C 0.1796(5) 0.7718(5) 0.1848(4) 0.0212(12) Uani 1 1 d . . . . .
H38 H 0.172307 0.718524 0.234429 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6753(5) 1.0158(6) 0.1838(4) 0.0281(15) Uani 1 1 d . . . . .
H19 H 0.728099 1.007472 0.207144 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4004(5) 0.5173(5) 0.2023(4) 0.0207(12) Uani 1 1 d . . . . .
H5 H 0.369785 0.452878 0.228255 0.025 Uiso 1 1 calc R U . . .
C1 C 0.4696(5) 0.5429(5) 0.1244(4) 0.0227(13) Uani 1 1 d . . . . .
H1 H 0.484708 0.495704 0.097219 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6670(5) 0.4964(5) 0.2666(4) 0.0211(12) Uani 1 1 d . . . . .
H46 H 0.722385 0.486235 0.224207 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3042(4) 0.5794(4) 0.3233(3) 0.0154(11) Uani 1 1 d . . . . .
C18 C 0.6409(6) 1.1139(6) 0.1456(5) 0.0303(15) Uani 1 1 d . . . . .
C52 C 0.0501(6) 1.1100(5) 0.6504(4) 0.0305(15) Uani 1 1 d . . . . .
H52A H -0.001805 1.117651 0.697886 0.046 Uiso 1 1 calc R U . . .
H52B H 0.068201 1.177112 0.609878 0.046 Uiso 1 1 calc R U . . .
H52C H 0.111016 1.075416 0.664551 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7422(6) 1.3795(6) 0.0995(5) 0.0341(16) Uani 1 1 d . . . . .
C17 C 0.5617(6) 1.1245(5) 0.1108(5) 0.0329(16) Uani 1 1 d . . . . .
H17 H 0.538119 1.190442 0.084832 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1620(7) 0.2634(6) 0.7251(5) 0.0395(18) Uani 1 1 d . . . . .
H54A H 0.198502 0.290471 0.749322 0.059 Uiso 1 1 calc R U . . .
H54B H 0.209729 0.223283 0.695308 0.059 Uiso 1 1 calc R U . . .
H54C H 0.107219 0.220077 0.766910 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6943(6) 1.2027(6) 0.1402(5) 0.0339(16) Uani 1 1 d . . . . .
H21 H 0.743753 1.187473 0.167633 0.041 Uiso 1 1 calc R U . . .
O17 O 0.2251(7) 0.4287(7) 0.5887(7) 0.090(3) Uani 1 1 d . . . . .
H17A H 0.270453 0.384441 0.581243 0.134 Uiso 1 1 calc R U . . .
C22 C 0.6794(7) 1.2981(7) 0.1017(5) 0.0400(18) Uani 1 1 d . . . . .
H22 H 0.629100 1.317263 0.074761 0.048 Uiso 1 1 calc R U . . .
Tb2 Tb -0.0914(2) 0.8253(2) 0.81780(18) 0.0186(8) Uiso 0.25 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O16 2.329(5) . ?
Tb1 O6 2.257(4) . ?
Tb1 O12 2.477(4) 1_556 ?
Tb1 O15 2.421(4) . ?
Tb1 O14 2.507(5) . ?
Tb1 O4 2.249(4) 2_576 ?
Tb1 O11 2.392(4) 1_556 ?
Tb1 O13 2.405(4) . ?
Tb1 C41 2.805(6) 1_556 ?
Co1 N3 1.954(5) . ?
Co1 N4 1.868(5) . ?
Co1 N2 1.969(5) . ?
Co1 N6 1.974(5) . ?
Co1 N5 1.952(5) . ?
Co1 N1 1.864(5) . ?
S1 O16 1.510(5) . ?
S1 C51 1.789(7) . ?
S1 C52 1.778(7) . ?
S2 C53 1.524(7) . ?
S2 C54 1.778(8) . ?
S2 O17 1.774(9) . ?
O16 Tb2 2.526(5) . ?
O3 C14 1.248(7) . ?
O2 C6 1.249(7) . ?
O9 H9 0.8200 . ?
O9 C50 1.312(7) . ?
O6 C32 1.277(7) . ?
O6 Tb2 2.276(5) . ?
O1 C7 1.245(7) . ?
O12 C41 1.249(7) . ?
O12 Tb2 2.543(5) 1_554 ?
O10 C50 1.214(8) . ?
O15 H15A 0.8491 . ?
O15 H15B 0.8498 . ?
O15 Tb2 2.372(5) . ?
O14 H14A 0.8825 . ?
O14 H14B 0.8812 . ?
O14 Tb2 2.244(5) . ?
O4 C13 1.252(7) . ?
O4 Tb2 2.494(5) 2_576 ?
N3 C6 1.324(7) . ?
N3 C15 1.425(7) . ?
O5 C32 1.256(8) . ?
O11 C41 1.292(7) . ?
O11 Tb2 2.248(5) 1_554 ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8502 . ?
N4 C10 1.321(7) . ?
N4 C11 1.345(7) . ?
N2 C24 1.424(7) . ?
N2 C7 1.348(7) . ?
O7W H7WA 0.8494 . ?
O7W H7WB 0.8502 . ?
N6 C13 1.322(7) . ?
N6 C33 1.427(7) . ?
N5 C14 1.333(7) . ?
N5 C42 1.417(7) . ?
O4W H4WA 0.8509 . ?
O4W H4WB 0.8498 . ?
N1 C3 1.335(7) . ?
N1 C4 1.340(7) . ?
O13 H13A 0.8704 . ?
O13 H13B 0.8724 . ?
O13 Tb2 2.306(5) . ?
C30 H30 0.9300 . ?
C30 C27 1.460(8) . ?
C30 C31 1.322(9) . ?
O7 C23 1.220(10) . ?
C27 C26 1.387(8) . ?
C27 C28 1.408(8) . ?
O6W H6WA 0.8496 . ?
O6W H6WB 0.8496 . ?
C10 C13 1.494(8) . ?
C10 C9 1.374(8) . ?
C24 C29 1.407(8) . ?
C24 C25 1.383(8) . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8502 . ?
C6 C3 1.502(8) . ?
O8 C23 1.291(10) . ?
C41 C40 1.478(8) . ?
C41 Tb2 2.755(6) 1_554 ?
C3 C2 1.384(8) . ?
C14 C11 1.494(8) . ?
O5W H5W 0.8489 . ?
C26 H26 0.9300 . ?
C26 C25 1.393(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(8) . ?
C12 C8 1.383(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.370(8) . ?
C35 C36 1.404(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.401(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(8) . ?
C33 C38 1.377(8) . ?
C29 H29 0.9300 . ?
C42 C47 1.406(8) . ?
C42 C43 1.391(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(9) . ?
C16 C17 1.383(10) . ?
C15 C20 1.395(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.475(8) . ?
C49 C48 1.320(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.336(9) . ?
C39 C36 1.465(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.478(8) . ?
C9 H9A 0.9300 . ?
C9 C8 1.391(9) . ?
C25 H25 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.380(8) . ?
C40 H40 0.9300 . ?
C45 C48 1.459(8) . ?
C45 C44 1.409(8) . ?
C45 C46 1.400(8) . ?
C48 H48 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.386(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.401(9) . ?
C36 C37 1.394(9) . ?
C4 C5 1.385(8) . ?
C4 C7 1.494(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.371(9) . ?
C8 H8 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.398(8) . ?
C44 H44 0.9300 . ?
C38 H38 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.377(11) . ?
C5 H5 0.9300 . ?
C5 C1 1.385(9) . ?
C1 H1 0.9300 . ?
C46 H46 0.9300 . ?
C18 C17 1.398(11) . ?
C18 C21 1.478(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C23 C22 1.497(11) . ?
C17 H17 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.275(12) . ?
O17 H17A 0.8200 . ?
C22 H22 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
O16 Tb1 O12 80.80(15) . 1_556 ?
O16 Tb1 O15 143.67(17) . . ?
O16 Tb1 O14 127.33(16) . . ?
O16 Tb1 O11 132.18(15) . 1_556 ?
O16 Tb1 O13 69.32(16) . . ?
O16 Tb1 C41 105.61(17) . 1_556 ?
O6 Tb1 O16 81.45(16) . . ?
O6 Tb1 O12 162.17(16) . 1_556 ?
O6 Tb1 O15 77.41(15) . . ?
O6 Tb1 O14 72.93(17) . . ?
O6 Tb1 O11 142.65(16) . 1_556 ?
O6 Tb1 O13 96.28(17) . . ?
O6 Tb1 C41 167.16(17) . 1_556 ?
O12 Tb1 O14 117.32(16) 1_556 . ?
O12 Tb1 C41 26.44(16) 1_556 1_556 ?
O15 Tb1 O12 118.70(15) . 1_556 ?
O15 Tb1 O14 73.43(16) . . ?
O15 Tb1 C41 101.24(16) . 1_556 ?
O14 Tb1 C41 94.38(17) . 1_556 ?
O4 Tb1 O16 76.54(16) 2_576 . ?
O4 Tb1 O6 95.55(17) 2_576 . ?
O4 Tb1 O12 81.99(15) 2_576 1_556 ?
O4 Tb1 O15 76.50(17) 2_576 . ?
O4 Tb1 O14 149.46(16) 2_576 . ?
O4 Tb1 O11 106.80(16) 2_576 1_556 ?
O4 Tb1 O13 141.58(16) 2_576 . ?
O4 Tb1 C41 96.54(16) 2_576 1_556 ?
O11 Tb1 O12 53.61(14) 1_556 1_556 ?
O11 Tb1 O15 79.21(15) 1_556 . ?
O11 Tb1 O14 72.70(16) 1_556 . ?
O11 Tb1 O13 84.60(16) 1_556 . ?
O11 Tb1 C41 27.34(16) 1_556 1_556 ?
O13 Tb1 O12 75.78(16) . 1_556 ?
O13 Tb1 O15 141.84(17) . . ?
O13 Tb1 O14 68.80(15) . . ?
O13 Tb1 C41 76.78(17) . 1_556 ?
N3 Co1 N2 163.1(2) . . ?
N3 Co1 N6 90.7(2) . . ?
N4 Co1 N3 94.8(2) . . ?
N4 Co1 N2 102.1(2) . . ?
N4 Co1 N6 81.7(2) . . ?
N4 Co1 N5 81.2(2) . . ?
N2 Co1 N6 92.9(2) . . ?
N5 Co1 N3 91.6(2) . . ?
N5 Co1 N2 89.8(2) . . ?
N5 Co1 N6 162.9(2) . . ?
N1 Co1 N3 81.4(2) . . ?
N1 Co1 N4 176.0(2) . . ?
N1 Co1 N2 81.7(2) . . ?
N1 Co1 N6 99.8(2) . . ?
N1 Co1 N5 97.4(2) . . ?
O16 S1 C51 103.0(3) . . ?
O16 S1 C52 106.0(3) . . ?
C52 S1 C51 98.5(4) . . ?
C53 S2 C54 104.6(4) . . ?
C53 S2 O17 103.6(5) . . ?
O17 S2 C54 98.6(4) . . ?
S1 O16 Tb1 134.1(3) . . ?
S1 O16 Tb2 138.5(3) . . ?
C50 O9 H9 109.5 . . ?
C32 O6 Tb1 166.1(4) . . ?
C32 O6 Tb2 172.3(4) . . ?
Tb1 O12 Tb2 6.15(7) 1_554 1_554 ?
C41 O12 Tb1 91.6(4) . 1_554 ?
C41 O12 Tb2 86.1(4) . 1_554 ?
Tb1 O15 H15A 128.0 . . ?
Tb1 O15 H15B 127.4 . . ?
H15A O15 H15B 104.4 . . ?
Tb2 O15 H15A 129.3 . . ?
Tb2 O15 H15B 126.2 . . ?
Tb1 O14 H14A 111.4 . . ?
Tb1 O14 H14B 109.5 . . ?
H14A O14 H14B 103.4 . . ?
Tb2 O14 H14A 109.3 . . ?
Tb2 O14 H14B 110.7 . . ?
Tb1 O4 Tb2 3.16(9) 2_576 2_576 ?
C13 O4 Tb1 164.3(4) . 2_576 ?
C13 O4 Tb2 162.5(4) . 2_576 ?
C6 N3 Co1 116.4(4) . . ?
C6 N3 C15 119.1(5) . . ?
C15 N3 Co1 124.3(4) . . ?
C41 O11 Tb1 94.4(3) . 1_554 ?
C41 O11 Tb2 98.6(4) . 1_554 ?
H8WA O8W H8WB 104.5 . . ?
C10 N4 Co1 118.5(4) . . ?
C10 N4 C11 122.4(5) . . ?
C11 N4 Co1 119.0(4) . . ?
C24 N2 Co1 126.9(4) . . ?
C7 N2 Co1 115.0(4) . . ?
C7 N2 C24 118.0(5) . . ?
H7WA O7W H7WB 109.5 . . ?
C13 N6 Co1 114.4(4) . . ?
C13 N6 C33 117.3(5) . . ?
C33 N6 Co1 128.3(4) . . ?
C14 N5 Co1 116.1(4) . . ?
C14 N5 C42 120.4(5) . . ?
C42 N5 Co1 122.6(4) . . ?
H4WA O4W H4WB 109.4 . . ?
C3 N1 Co1 118.4(4) . . ?
C3 N1 C4 123.0(5) . . ?
C4 N1 Co1 118.4(4) . . ?
Tb1 O13 H13A 110.6 . . ?
Tb1 O13 H13B 107.4 . . ?
H13A O13 H13B 104.6 . . ?
Tb2 O13 H13A 104.9 . . ?
Tb2 O13 H13B 112.1 . . ?
C27 C30 H30 116.8 . . ?
C31 C30 H30 116.8 . . ?
C31 C30 C27 126.4(6) . . ?
C26 C27 C30 120.3(5) . . ?
C26 C27 C28 117.6(5) . . ?
C28 C27 C30 122.2(5) . . ?
H6WA O6W H6WB 104.6 . . ?
N4 C10 C13 112.4(5) . . ?
N4 C10 C9 120.4(5) . . ?
C9 C10 C13 127.1(5) . . ?
C29 C24 N2 120.3(5) . . ?
C25 C24 N2 121.0(5) . . ?
C25 C24 C29 118.7(5) . . ?
H1WA O1W H1WB 104.4 . . ?
O2 C6 N3 127.3(5) . . ?
O2 C6 C3 121.2(5) . . ?
N3 C6 C3 111.3(5) . . ?
O12 C41 Tb1 62.0(3) . 1_554 ?
O12 C41 O11 119.6(5) . . ?
O12 C41 C40 120.6(5) . . ?
O12 C41 Tb2 67.0(3) . 1_554 ?
O11 C41 Tb1 58.2(3) . 1_554 ?
O11 C41 C40 119.7(5) . . ?
O11 C41 Tb2 53.8(3) . 1_554 ?
C40 C41 Tb1 170.1(4) . 1_554 ?
C40 C41 Tb2 165.6(4) . 1_554 ?
N1 C3 C6 112.4(5) . . ?
N1 C3 C2 119.9(5) . . ?
C2 C3 C6 127.4(5) . . ?
O3 C14 N5 126.5(5) . . ?
O3 C14 C11 121.3(5) . . ?
N5 C14 C11 112.2(5) . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.5(6) . . ?
C25 C26 H26 119.2 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C8 118.5(6) . . ?
C8 C12 H12 120.8 . . ?
N4 C11 C14 111.3(5) . . ?
N4 C11 C12 120.0(5) . . ?
C12 C11 C14 128.7(5) . . ?
O4 C13 N6 127.0(5) . . ?
O4 C13 C10 119.9(5) . . ?
N6 C13 C10 113.1(5) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
S1 C51 H51A 109.5 . . ?
S1 C51 H51B 109.5 . . ?
S1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(6) . . ?
C29 C28 H28 119.4 . . ?
C34 C33 N6 119.6(5) . . ?
C38 C33 N6 120.6(5) . . ?
C38 C33 C34 119.8(5) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(5) . . ?
C28 C29 H29 119.6 . . ?
C47 C42 N5 121.0(5) . . ?
C43 C42 N5 120.1(5) . . ?
C43 C42 C47 118.8(5) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(7) . . ?
C17 C16 H16 120.5 . . ?
C16 C15 N3 121.3(6) . . ?
C16 C15 C20 119.5(6) . . ?
C20 C15 N3 119.1(6) . . ?
S2 C53 H53A 109.5 . . ?
S2 C53 H53B 109.5 . . ?
S2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.4(6) . . ?
C40 C39 H39 116.4 . . ?
C40 C39 C36 127.2(6) . . ?
C36 C39 H39 116.4 . . ?
C30 C31 H31 118.4 . . ?
C30 C31 C32 123.3(6) . . ?
C32 C31 H31 118.4 . . ?
C10 C9 H9A 120.7 . . ?
C10 C9 C8 118.6(6) . . ?
C8 C9 H9A 120.7 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
O6 C32 C31 118.8(6) . . ?
O5 C32 O6 122.2(6) . . ?
O5 C32 C31 119.0(5) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.2(5) . . ?
C46 C47 H47 119.9 . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 120.9(6) . . ?
C39 C40 H40 119.5 . . ?
C44 C45 C48 122.5(5) . . ?
C46 C45 C48 118.9(5) . . ?
C46 C45 C44 118.5(5) . . ?
O9 C50 C49 112.6(5) . . ?
O10 C50 O9 122.5(6) . . ?
O10 C50 C49 124.9(6) . . ?
C49 C48 C45 127.5(6) . . ?
C49 C48 H48 116.3 . . ?
C45 C48 H48 116.3 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.3(6) . . ?
C1 C2 H2 120.8 . . ?
C35 C36 C39 123.0(6) . . ?
C37 C36 C35 118.1(5) . . ?
C37 C36 C39 118.8(5) . . ?
N1 C4 C5 119.8(5) . . ?
N1 C4 C7 112.7(5) . . ?
C5 C4 C7 127.5(5) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C12 C8 C9 120.1(6) . . ?
C12 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C33 C38 C37 120.0(6) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C1 118.7(6) . . ?
C1 C5 H5 120.6 . . ?
C2 C1 H1 119.9 . . ?
C5 C1 C2 120.2(6) . . ?
C5 C1 H1 119.9 . . ?
C47 C46 C45 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O1 C7 N2 127.6(5) . . ?
O1 C7 C4 120.8(5) . . ?
N2 C7 C4 111.6(5) . . ?
C19 C18 C17 118.8(6) . . ?
C19 C18 C21 117.6(7) . . ?
C17 C18 C21 123.5(7) . . ?
S1 C52 H52A 109.5 . . ?
S1 C52 H52B 109.5 . . ?
S1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C23 O8 121.2(7) . . ?
O7 C23 C22 126.5(7) . . ?
O8 C23 C22 112.3(7) . . ?
C16 C17 C18 121.4(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
S2 C54 H54A 109.5 . . ?
S2 C54 H54B 109.5 . . ?
S2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C18 C21 H21 116.7 . . ?
C22 C21 C18 126.6(8) . . ?
C22 C21 H21 116.7 . . ?
S2 O17 H17A 109.5 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(8) . . ?
C21 C22 H22 119.8 . . ?
O16 Tb2 O12 75.89(16) . 1_556 ?
O16 Tb2 C41 101.73(19) . 1_556 ?
O6 Tb2 O16 76.88(18) . . ?
O6 Tb2 O12 152.2(2) . 1_556 ?
O6 Tb2 O15 78.08(18) . . ?
O6 Tb2 O4 88.67(18) . 2_576 ?
O6 Tb2 O13 98.6(2) . . ?
O6 Tb2 C41 177.9(2) . 1_556 ?
O12 Tb2 C41 26.90(16) 1_556 1_556 ?
O15 Tb2 O16 134.3(2) . . ?
O15 Tb2 O12 118.07(19) . 1_556 ?
O15 Tb2 O4 72.97(18) . 2_576 ?
O15 Tb2 C41 104.0(2) . 1_556 ?
O14 Tb2 O16 130.5(2) . . ?
O14 Tb2 O6 77.8(2) . . ?
O14 Tb2 O12 125.5(2) . 1_556 ?
O14 Tb2 O15 79.3(2) . . ?
O14 Tb2 O4 151.1(2) . 2_576 ?
O14 Tb2 O11 80.59(19) . 1_556 ?
O14 Tb2 O13 75.19(18) . . ?
O14 Tb2 C41 102.1(2) . 1_556 ?
O4 Tb2 O16 68.80(16) 2_576 . ?
O4 Tb2 O12 76.14(16) 2_576 1_556 ?
O4 Tb2 C41 92.31(18) 2_576 1_556 ?
O11 Tb2 O16 129.3(2) 1_556 . ?
O11 Tb2 O6 153.6(2) 1_556 . ?
O11 Tb2 O12 54.18(16) 1_556 1_556 ?
O11 Tb2 O15 83.20(19) 1_556 . ?
O11 Tb2 O4 103.52(19) 1_556 2_576 ?
O11 Tb2 O13 90.3(2) 1_556 . ?
O11 Tb2 C41 27.62(17) 1_556 1_556 ?
O13 Tb2 O16 67.55(18) . . ?
O13 Tb2 O12 76.25(18) . 1_556 ?
O13 Tb2 O15 154.4(2) . . ?
O13 Tb2 O4 132.6(2) . 2_576 ?
O13 Tb2 C41 79.4(2) . 1_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
Tb1 O6 C32 O5 -108.4(17) . . . . ?
Tb1 O6 C32 C31 70.3(19) . . . . ?
Tb1 O12 C41 O11 -8.5(6) 1_554 . . . ?
Tb1 O12 C41 C40 169.1(5) 1_554 . . . ?
Tb1 O4 C13 N6 -127.5(13) 2_576 . . . ?
Tb1 O4 C13 C10 54.8(17) 2_576 . . . ?
Tb1 O11 C41 O12 8.9(6) 1_554 . . . ?
Tb1 O11 C41 C40 -168.8(5) 1_554 . . . ?
Co1 N3 C6 O2 -177.0(5) . . . . ?
Co1 N3 C6 C3 -2.5(6) . . . . ?
Co1 N3 C15 C16 -97.3(6) . . . . ?
Co1 N3 C15 C20 80.6(6) . . . . ?
Co1 N4 C10 C13 1.6(6) . . . . ?
Co1 N4 C10 C9 -174.6(4) . . . . ?
Co1 N4 C11 C14 -5.8(6) . . . . ?
Co1 N4 C11 C12 174.8(5) . . . . ?
Co1 N2 C24 C29 125.9(5) . . . . ?
Co1 N2 C24 C25 -52.1(7) . . . . ?
Co1 N2 C7 O1 175.0(5) . . . . ?
Co1 N2 C7 C4 -6.0(6) . . . . ?
Co1 N6 C13 O4 -177.2(5) . . . . ?
Co1 N6 C13 C10 0.6(6) . . . . ?
Co1 N6 C33 C34 -114.9(5) . . . . ?
Co1 N6 C33 C38 66.5(7) . . . . ?
Co1 N5 C14 O3 179.7(5) . . . . ?
Co1 N5 C14 C11 -0.3(6) . . . . ?
Co1 N5 C42 C47 80.2(6) . . . . ?
Co1 N5 C42 C43 -95.3(6) . . . . ?
Co1 N1 C3 C6 1.1(6) . . . . ?
Co1 N1 C3 C2 176.3(4) . . . . ?
Co1 N1 C4 C5 -175.4(4) . . . . ?
Co1 N1 C4 C7 5.7(6) . . . . ?
O3 C14 C11 N4 -176.3(5) . . . . ?
O3 C14 C11 C12 3.0(10) . . . . ?
O2 C6 C3 N1 175.8(5) . . . . ?
O2 C6 C3 C2 1.0(10) . . . . ?
O12 C41 C40 C39 -159.2(6) . . . . ?
N3 Co1 N4 C10 89.0(4) . . . . ?
N3 Co1 N4 C11 -86.3(4) . . . . ?
N3 Co1 N1 C3 -1.9(4) . . . . ?
N3 Co1 N1 C4 172.1(4) . . . . ?
N3 C6 C3 N1 1.0(7) . . . . ?
N3 C6 C3 C2 -173.8(6) . . . . ?
N3 C15 C20 C19 -176.8(5) . . . . ?
O11 C41 C40 C39 18.4(9) . . . . ?
N4 C10 C13 O4 176.6(5) . . . . ?
N4 C10 C13 N6 -1.4(7) . . . . ?
N4 C10 C9 C8 -0.8(9) . . . . ?
N2 Co1 N4 C10 -92.2(4) . . . . ?
N2 Co1 N4 C11 92.5(4) . . . . ?
N2 Co1 N1 C3 178.8(5) . . . . ?
N2 Co1 N1 C4 -7.2(4) . . . . ?
N2 C24 C29 C28 -177.7(6) . . . . ?
N2 C24 C25 C26 176.1(6) . . . . ?
N6 Co1 N4 C10 -1.0(4) . . . . ?
N6 Co1 N4 C11 -176.3(5) . . . . ?
N6 Co1 N1 C3 87.3(4) . . . . ?
N6 Co1 N1 C4 -98.6(4) . . . . ?
N6 C33 C38 C37 176.0(6) . . . . ?
N5 Co1 N4 C10 179.9(4) . . . . ?
N5 Co1 N4 C11 4.6(4) . . . . ?
N5 Co1 N1 C3 -92.5(4) . . . . ?
N5 Co1 N1 C4 81.6(4) . . . . ?
N5 C14 C11 N4 3.7(7) . . . . ?
N5 C14 C11 C12 -177.0(6) . . . . ?
N5 C42 C47 C46 -175.2(5) . . . . ?
N5 C42 C43 C44 175.1(5) . . . . ?
N1 C3 C2 C1 -1.5(9) . . . . ?
N1 C4 C5 C1 -0.3(9) . . . . ?
N1 C4 C7 O1 179.5(5) . . . . ?
N1 C4 C7 N2 0.5(7) . . . . ?
C30 C27 C26 C25 -177.5(6) . . . . ?
C30 C27 C28 C29 175.8(6) . . . . ?
C30 C31 C32 O6 -1.6(10) . . . . ?
C30 C31 C32 O5 177.2(6) . . . . ?
O7 C23 C22 C21 0.4(14) . . . . ?
C27 C30 C31 C32 -177.8(6) . . . . ?
C27 C26 C25 C24 1.1(10) . . . . ?
C27 C28 C29 C24 2.2(10) . . . . ?
C10 N4 C11 C14 179.1(5) . . . . ?
C10 N4 C11 C12 -0.3(9) . . . . ?
C10 C9 C8 C12 0.7(10) . . . . ?
C24 N2 C7 O1 -7.7(9) . . . . ?
C24 N2 C7 C4 171.3(5) . . . . ?
C6 N3 C15 C16 87.7(7) . . . . ?
C6 N3 C15 C20 -94.4(7) . . . . ?
C6 C3 C2 C1 172.9(6) . . . . ?
O8 C23 C22 C21 179.6(8) . . . . ?
C3 N1 C4 C5 -1.6(8) . . . . ?
C3 N1 C4 C7 179.5(5) . . . . ?
C3 C2 C1 C5 -0.3(10) . . . . ?
C14 N5 C42 C47 -110.3(6) . . . . ?
C14 N5 C42 C43 74.2(7) . . . . ?
C26 C27 C28 C29 -2.9(9) . . . . ?
C11 N4 C10 C13 176.7(5) . . . . ?
C11 N4 C10 C9 0.6(9) . . . . ?
C11 C12 C8 C9 -0.4(10) . . . . ?
C13 N6 C33 C34 63.3(7) . . . . ?
C13 N6 C33 C38 -115.4(6) . . . . ?
C13 C10 C9 C8 -176.3(6) . . . . ?
C35 C34 C33 N6 -174.6(5) . . . . ?
C35 C34 C33 C38 4.0(9) . . . . ?
C35 C36 C37 C38 4.2(9) . . . . ?
C51 S1 O16 Tb1 166.9(4) . . . . ?
C51 S1 O16 Tb2 164.7(4) . . . . ?
C34 C35 C36 C39 176.8(6) . . . . ?
C34 C35 C36 C37 -2.8(9) . . . . ?
C34 C33 C38 C37 -2.6(9) . . . . ?
C28 C27 C26 C25 1.2(9) . . . . ?
C33 N6 C13 O4 4.4(9) . . . . ?
C33 N6 C13 C10 -177.8(5) . . . . ?
C29 C24 C25 C26 -1.9(9) . . . . ?
C42 N5 C14 O3 9.5(9) . . . . ?
C42 N5 C14 C11 -170.4(5) . . . . ?
C42 C47 C46 C45 0.6(9) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C16 C15 C20 C19 1.1(9) . . . . ?
C15 N3 C6 O2 -1.6(9) . . . . ?
C15 N3 C6 C3 172.8(5) . . . . ?
C15 C16 C17 C18 0.6(11) . . . . ?
C15 C20 C19 C18 -0.5(10) . . . . ?
C39 C36 C37 C38 -175.5(6) . . . . ?
C31 C30 C27 C26 176.4(6) . . . . ?
C31 C30 C27 C28 -2.2(10) . . . . ?
C9 C10 C13 O4 -7.6(9) . . . . ?
C9 C10 C13 N6 174.4(6) . . . . ?
C25 C24 C29 C28 0.3(9) . . . . ?
C47 C42 C43 C44 -0.6(9) . . . . ?
C40 C39 C36 C35 -8.4(10) . . . . ?
C40 C39 C36 C37 171.3(6) . . . . ?
C50 C49 C48 C45 -178.4(6) . . . . ?
C48 C49 C50 O9 179.0(6) . . . . ?
C48 C49 C50 O10 -0.2(10) . . . . ?
C48 C45 C44 C43 -176.7(6) . . . . ?
C48 C45 C46 C47 176.6(6) . . . . ?
C43 C42 C47 C46 0.4(9) . . . . ?
C36 C35 C34 C33 -1.2(9) . . . . ?
C36 C39 C40 C41 178.6(6) . . . . ?
C36 C37 C38 C33 -1.5(10) . . . . ?
C4 N1 C3 C6 -172.7(5) . . . . ?
C4 N1 C3 C2 2.5(9) . . . . ?
C4 C5 C1 C2 1.2(10) . . . . ?
C20 C19 C18 C17 -0.2(10) . . . . ?
C20 C19 C18 C21 -177.1(6) . . . . ?
C8 C12 C11 N4 0.2(9) . . . . ?
C8 C12 C11 C14 -179.0(6) . . . . ?
C44 C45 C48 C49 14.2(10) . . . . ?
C44 C45 C46 C47 -1.4(9) . . . . ?
C19 C18 C17 C16 0.1(11) . . . . ?
C19 C18 C21 C22 173.8(8) . . . . ?
C5 C4 C7 O1 0.8(9) . . . . ?
C5 C4 C7 N2 -178.2(6) . . . . ?
C46 C45 C48 C49 -163.7(6) . . . . ?
C46 C45 C44 C43 1.2(9) . . . . ?
C7 N2 C24 C29 -51.1(7) . . . . ?
C7 N2 C24 C25 131.0(6) . . . . ?
C7 C4 C5 C1 178.4(6) . . . . ?
C18 C21 C22 C23 -178.0(7) . . . . ?
C52 S1 O16 Tb1 63.9(5) . . . . ?
C52 S1 O16 Tb2 61.7(5) . . . . ?
C17 C16 C15 N3 176.7(6) . . . . ?
C17 C16 C15 C20 -1.2(10) . . . . ?
C17 C18 C21 C22 -2.9(13) . . . . ?
C21 C18 C17 C16 176.8(7) . . . . ?
Tb2 O12 C41 O11 -11.3(5) 1_554 . . . ?
Tb2 O12 C41 C40 166.3(5) 1_554 . . . ?
Tb2 O4 C13 N6 -118.4(12) 2_576 . . . ?
Tb2 O4 C13 C10 63.9(15) 2_576 . . . ?
Tb2 O11 C41 O12 13.0(6) 1_554 . . . ?
Tb2 O11 C41 C40 -164.6(5) 1_554 . . . ?
Tb2 C41 C40 C39 -41(2) 1_554 . . . ?

_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 0.497 0.746 0.736 16.5 0.0 ?
2 0.503 0.254 0.264 16.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# start Validation Reply Form
_vrf_PLAT306_20jane_0m_a         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE: Hydrogen atoms could not be located for the water molecule.
;
_vrf_PLAT430_20jane_0m_a         
;
PROBLEM: Short Inter D...A Contact  O3       ..O3W      .       2.71 Ang.  
RESPONSE: These atoms were Hydrogen-bonded
;
# end Validation Reply Form
_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2288469'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2024-10-05 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H37 Co Eu N6 O15 S, (H2 O), (H O) [+ solvent]'
_chemical_formula_sum            'C51 H40 Co Eu N6 O17 S'
_chemical_formula_weight         1251.85
_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'
Co Co 0.3494 0.9721 '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                   12.7608(10)
_cell_length_b                   16.8135(14)
_cell_length_c                   17.8856(14)
_cell_angle_alpha                64.977(3)
_cell_angle_beta                 78.609(3)
_cell_angle_gamma                87.398(3)
_cell_volume                     3405.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11930
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11930
_reflns_number_total             16925
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.170
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         16842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+1.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5)
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2W)
3.b Rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C47(H47), C48(H48), C30(H30), C46(H46), C2(H2), C21(H21), C29(H29),
 C28(H28), C34(H34), C16(H16), C43(H43), C17(H17), C40(H40), C19(H19), C12(H12),
  C22(H22), C44(H44), C8(H8), C20(H20), C39(H39), C9(H9), C1(H1), C38(H38),
 C37(H37), C35(H35), C25(H25), C26(H26), C5(H5), C49(H49)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.08291(2) -0.00145(2) 0.90833(2) 0.03175(10) Uani 1 1 d . . . . .
Co1 Co 0.50938(5) 0.42780(5) 0.27804(4) 0.02723(16) Uani 1 1 d . . . . .
O7 O -0.0919(3) 0.7018(3) 0.0307(2) 0.0390(9) Uani 1 1 d . . . . .
S1 S -0.3730(3) -0.0809(2) 0.9895(3) 0.1322(13) Uani 1 1 d . . . . .
O5 O 0.0391(3) 0.1310(2) 0.8400(2) 0.0349(8) Uani 1 1 d . . . . .
O11 O 0.9218(3) 0.0391(2) 0.0311(2) 0.0364(9) Uani 1 1 d . . . . .
O3 O 0.4157(3) 0.5832(3) 0.3973(2) 0.0363(9) Uani 1 1 d . . . . .
O4 O 0.2942(3) 0.2818(3) 0.2462(2) 0.0368(9) Uani 1 1 d . . . . .
O2 O 0.6242(3) 0.5841(3) 0.0340(2) 0.0438(10) Uani 1 1 d . . . . .
O14 O -0.1249(3) -0.1382(3) 1.0374(2) 0.0433(10) Uani 1 1 d . . . . .
H14A H -0.093318 -0.136807 1.075415 0.065 Uiso 1 1 d R U . . .
H14B H -0.097434 -0.182169 1.028382 0.065 Uiso 1 1 d R U . . .
O8 O -0.0549(3) 0.6522(3) -0.0689(3) 0.0490(11) Uani 1 1 d . . . . .
O6 O 0.0649(3) 0.0317(3) 0.7897(2) 0.0456(10) Uani 1 1 d . . . . .
O1 O 0.7007(3) 0.2722(3) 0.4295(2) 0.0416(9) Uani 1 1 d . . . . .
O10 O 1.1309(3) 0.7165(3) 0.3024(3) 0.0518(11) Uani 1 1 d . . . . .
N6 N 0.4545(3) 0.3404(3) 0.2481(2) 0.0288(9) Uani 1 1 d . . . . .
N1 N 0.6544(3) 0.4290(3) 0.2344(3) 0.0300(9) Uani 1 1 d . . . . .
N4 N 0.3653(3) 0.4297(3) 0.3215(3) 0.0296(9) Uani 1 1 d . . . . .
N5 N 0.5185(3) 0.5155(3) 0.3212(3) 0.0305(9) Uani 1 1 d . . . . .
N2 N 0.5519(3) 0.3387(3) 0.3783(2) 0.0295(9) Uani 1 1 d . . . . .
O9 O 1.1052(3) 0.6432(3) 0.4423(3) 0.0524(11) Uani 1 1 d . . . . .
O12 O 0.8020(4) 0.0962(3) -0.0460(3) 0.0553(12) Uani 1 1 d . . . . .
N3 N 0.5117(3) 0.5179(3) 0.1639(3) 0.0320(10) Uani 1 1 d . . . . .
C31 C 0.1868(5) 0.1567(4) 0.7262(3) 0.0397(13) Uani 1 1 d . . . . .
H31 H 0.212028 0.204466 0.731842 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8409(4) 0.0851(4) 0.0171(3) 0.0349(12) Uani 1 1 d . . . . .
C47 C 0.6786(4) 0.6117(3) 0.2457(3) 0.0325(11) Uani 1 1 d . . . . .
H47 H 0.650865 0.634027 0.196747 0.039 Uiso 1 1 calc R U . . .
O13 O -0.1525(4) 0.0974(3) 0.7845(3) 0.0630(14) Uani 1 1 d . . . . .
H13A H -0.179674 0.146864 0.789598 0.094 Uiso 1 1 d R U . . .
H13B H -0.211593 0.073485 0.777942 0.094 Uiso 1 1 d R U . . .
C10 C 0.2947(4) 0.3817(4) 0.3090(3) 0.0328(11) Uani 1 1 d . . . . .
C13 C 0.3502(4) 0.3294(4) 0.2636(3) 0.0330(11) Uani 1 1 d . . . . .
C45 C 0.8238(4) 0.6074(4) 0.3170(3) 0.0348(12) Uani 1 1 d . . . . .
C24 C 0.4768(4) 0.2871(4) 0.4531(3) 0.0327(12) Uani 1 1 d . . . . .
C11 C 0.3354(4) 0.4830(3) 0.3592(3) 0.0275(10) Uani 1 1 d . . . . .
C48 C 0.9281(4) 0.6415(4) 0.3129(4) 0.0359(12) Uani 1 1 d . . . . .
H48 H 0.966844 0.677320 0.259915 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2341(5) 0.1387(4) 0.6643(4) 0.0448(14) Uani 1 1 d . . . . .
H30 H 0.210498 0.086975 0.664672 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0314(4) 0.6680(4) -0.0074(3) 0.0349(12) Uani 1 1 d . . . . .
C46 C 0.7796(4) 0.6388(4) 0.2438(3) 0.0366(12) Uani 1 1 d . . . . .
H46 H 0.819501 0.678822 0.193258 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6179(4) 0.5511(3) 0.3202(3) 0.0311(11) Uani 1 1 d . . . . .
C2 C 0.8000(4) 0.4862(4) 0.1218(3) 0.0384(13) Uani 1 1 d . . . . .
H2 H 0.827088 0.522289 0.065547 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4275(4) 0.5326(3) 0.3623(3) 0.0307(11) Uani 1 1 d . . . . .
C3 C 0.6919(4) 0.4818(4) 0.1542(3) 0.0322(11) Uani 1 1 d . . . . .
C32 C 0.0926(5) 0.1022(4) 0.7885(3) 0.0389(13) Uani 1 1 d . . . . .
C21 C 0.1152(4) 0.6457(3) 0.0701(3) 0.0331(11) Uani 1 1 d . . . . .
H21 H 0.075177 0.674290 0.099989 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4166(4) 0.5557(4) 0.1356(3) 0.0314(11) Uani 1 1 d . . . . .
C29 C 0.4486(4) 0.3118(4) 0.5188(3) 0.0343(11) Uani 1 1 d . . . . .
H29 H 0.482073 0.361213 0.516081 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3717(4) 0.2640(4) 0.5884(3) 0.0377(12) Uani 1 1 d . . . . .
H28 H 0.353896 0.281299 0.632121 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6559(4) 0.3249(4) 0.3727(3) 0.0325(11) Uani 1 1 d . . . . .
C6 C 0.6048(4) 0.5344(4) 0.1097(3) 0.0344(12) Uani 1 1 d . . . . .
C18 C 0.2186(4) 0.6133(4) 0.0919(3) 0.0326(11) Uani 1 1 d . . . . .
C4 C 0.7177(4) 0.3796(4) 0.2870(3) 0.0319(11) Uani 1 1 d . . . . .
C34 C 0.5026(4) 0.3103(4) 0.1232(3) 0.0322(11) Uani 1 1 d . . . . .
H34 H 0.449871 0.347216 0.100019 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3729(4) 0.5270(4) 0.0841(3) 0.0350(12) Uani 1 1 d . . . . .
H16 H 0.409897 0.488362 0.064572 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6595(5) 0.5184(4) 0.3946(3) 0.0362(12) Uani 1 1 d . . . . .
H43 H 0.619464 0.478433 0.445203 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2755(4) 0.5562(4) 0.0626(3) 0.0362(12) Uani 1 1 d . . . . .
H17 H 0.247626 0.537501 0.028126 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3201(5) 0.1896(4) 0.5937(4) 0.0402(13) Uani 1 1 d . . . . .
O15 O -0.2644(4) -0.0485(4) 0.9223(4) 0.088(2) Uani 1 1 d . . . . .
C40 C 0.7918(4) 0.1228(4) 0.0761(3) 0.0338(11) Uani 1 1 d . . . . .
H40 H 0.820329 0.112240 0.123269 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2628(4) 0.6427(4) 0.1424(3) 0.0351(12) Uani 1 1 d . . . . .
H19 H 0.226189 0.681582 0.161726 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2272(4) 0.4895(4) 0.3881(3) 0.0355(12) Uani 1 1 d . . . . .
H12 H 0.205035 0.525433 0.415518 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0742(4) 0.6372(4) 0.0108(4) 0.0399(13) Uani 1 1 d . . . . .
H22 H 0.114534 0.610411 -0.020756 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7609(5) 0.5468(4) 0.3907(3) 0.0394(13) Uani 1 1 d . . . . .
H44 H 0.788631 0.524540 0.439652 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5184(4) 0.2970(4) 0.2022(3) 0.0323(11) Uani 1 1 d . . . . .
C8 C 0.1537(4) 0.4411(4) 0.3752(4) 0.0394(13) Uani 1 1 d . . . . .
H8 H 0.080980 0.444775 0.393782 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3614(4) 0.6136(4) 0.1633(3) 0.0337(12) Uani 1 1 d . . . . .
H20 H 0.390356 0.633427 0.196465 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7071(4) 0.1716(3) 0.0622(3) 0.0326(11) Uani 1 1 d . . . . .
H39 H 0.683465 0.180118 0.013469 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1869(4) 0.3874(4) 0.3348(3) 0.0372(12) Uani 1 1 d . . . . .
H9 H 0.137242 0.355768 0.325261 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8665(4) 0.4368(4) 0.1734(4) 0.0422(14) Uani 1 1 d . . . . .
H1 H 0.939644 0.439649 0.152471 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5973(4) 0.2415(4) 0.2355(3) 0.0381(13) Uani 1 1 d . . . . .
H38 H 0.607987 0.231872 0.288603 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6605(5) 0.2002(4) 0.1916(4) 0.0414(14) Uani 1 1 d . . . . .
H37 H 0.713085 0.163370 0.215286 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6458(4) 0.2135(4) 0.1118(3) 0.0344(12) Uani 1 1 d . . . . .
C35 C 0.5649(4) 0.2691(4) 0.0790(3) 0.0340(12) Uani 1 1 d . . . . .
H35 H 0.553111 0.278325 0.026342 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4265(5) 0.2122(4) 0.4576(4) 0.0493(16) Uani 1 1 d . . . . .
H25 H 0.444547 0.195190 0.413675 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3512(6) 0.1644(4) 0.5267(4) 0.0509(16) Uani 1 1 d . . . . .
H26 H 0.319493 0.114080 0.529793 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8254(4) 0.3822(4) 0.2572(4) 0.0405(13) Uani 1 1 d . . . . .
H5 H 0.870383 0.347893 0.292420 0.049 Uiso 1 1 calc R U . . .
C49 C 0.9730(5) 0.6257(4) 0.3788(4) 0.0458(14) Uani 1 1 d . . . . .
H49 H 0.937531 0.587422 0.432129 0.055 Uiso 1 1 calc R U . . .
C50 C 1.0765(5) 0.6667(4) 0.3700(4) 0.0447(14) Uani 1 1 d . . . . .
C51 C -0.3712(11) -0.1981(8) 1.0234(12) 0.073(5) Uani 0.5 1 d . . P . .
H51A H -0.327578 -0.211062 0.979990 0.110 Uiso 0.5 1 calc R U P . .
H51B H -0.442822 -0.221326 1.034511 0.110 Uiso 0.5 1 calc R U P . .
H51C H -0.342332 -0.224391 1.073724 0.110 Uiso 0.5 1 calc R U P . .
C52 C -0.3749(13) -0.0689(13) 1.0966(14) 0.099(7) Uani 0.5 1 d . . P . .
H52A H -0.309336 -0.089170 1.115753 0.149 Uiso 0.5 1 calc R U P . .
H52B H -0.434196 -0.103410 1.138758 0.149 Uiso 0.5 1 calc R U P . .
H52C H -0.382079 -0.008329 1.086704 0.149 Uiso 0.5 1 calc R U P . .
O1W O 0.7062(4) 0.2917(3) 0.5734(3) 0.0579(13) Uani 1 1 d G . . . .
H1WA H 0.698081 0.245471 0.566651 0.087 Uiso 1 1 d G U . . .
H1WB H 0.667309 0.281907 0.620996 0.087 Uiso 1 1 d G U . . .
O2W O -0.2382(4) -0.2938(6) 0.8991(3) 0.102(3) Uani 1 1 d G . . . .
H2W H -0.274061 -0.298111 0.946195 0.153 Uiso 1 1 d G 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 Eu1 4.2564(6) 2_557 ?
Eu1 O5 2.477(4) . ?
Eu1 O11 2.446(4) 2_656 ?
Eu1 O11 2.571(4) 1_456 ?
Eu1 O14 2.457(4) . ?
Eu1 O6 2.426(4) . ?
Eu1 O12 2.442(4) 1_456 ?
Eu1 C41 2.893(5) 1_456 ?
Eu1 O13 2.446(4) . ?
Eu1 C32 2.819(6) . ?
Eu1 O15 2.413(5) . ?
Co1 N6 1.960(4) . ?
Co1 N1 1.859(4) . ?
Co1 N4 1.854(4) . ?
Co1 N5 1.949(4) . ?
Co1 N2 1.947(4) . ?
Co1 N3 1.956(4) . ?
O7 C23 1.210(6) . ?
S1 O15 1.587(7) . ?
S1 C51 1.800(13) . ?
S1 C52 2.006(19) . ?
O5 C32 1.283(6) . ?
O11 C41 1.262(6) . ?
O3 C14 1.242(6) . ?
O4 C13 1.264(7) . ?
O2 C6 1.233(6) . ?
O14 H14A 0.8656 . ?
O14 H14B 0.8653 . ?
O8 C23 1.325(6) . ?
O6 C32 1.245(7) . ?
O1 C7 1.251(6) . ?
O10 C50 1.229(8) . ?
N6 C13 1.310(7) . ?
N6 C33 1.436(6) . ?
N1 C3 1.328(6) . ?
N1 C4 1.345(6) . ?
N4 C10 1.347(7) . ?
N4 C11 1.333(6) . ?
N5 C42 1.420(7) . ?
N5 C14 1.335(6) . ?
N2 C24 1.430(7) . ?
N2 C7 1.329(6) . ?
O9 C50 1.307(7) . ?
O12 C41 1.262(7) . ?
N3 C15 1.426(6) . ?
N3 C6 1.333(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.298(8) . ?
C31 C32 1.494(8) . ?
C41 C40 1.475(7) . ?
C47 H47 0.9300 . ?
C47 C46 1.376(8) . ?
C47 C42 1.389(7) . ?
O13 H13A 0.9192 . ?
O13 H13B 0.9206 . ?
C10 C13 1.501(7) . ?
C10 C9 1.374(7) . ?
C45 C48 1.449(8) . ?
C45 C46 1.410(7) . ?
C45 C44 1.393(8) . ?
C24 C29 1.385(7) . ?
C24 C25 1.404(8) . ?
C11 C14 1.495(7) . ?
C11 C12 1.392(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.333(8) . ?
C30 H30 0.9300 . ?
C30 C27 1.468(8) . ?
C23 C22 1.468(7) . ?
C46 H46 0.9300 . ?
C42 C43 1.411(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C2 C1 1.364(8) . ?
C3 C6 1.522(7) . ?
C21 H21 0.9300 . ?
C21 C18 1.466(7) . ?
C21 C22 1.332(8) . ?
C15 C16 1.413(7) . ?
C15 C20 1.377(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.398(8) . ?
C7 C4 1.487(8) . ?
C18 C17 1.391(7) . ?
C18 C19 1.409(7) . ?
C4 C5 1.367(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(7) . ?
C34 C35 1.380(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(8) . ?
C17 H17 0.9300 . ?
C27 C26 1.414(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.325(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(7) . ?
C12 H12 0.9300 . ?
C12 C8 1.382(8) . ?
C22 H22 0.9300 . ?
C44 H44 0.9300 . ?
C33 C38 1.386(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(7) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C39 C36 1.450(7) . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C1 C5 1.391(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.382(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.398(7) . ?
C36 C35 1.403(7) . ?
C35 H35 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.362(9) . ?
C26 H26 0.9300 . ?
C5 H5 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.467(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8489 . ?
O2W H2W 0.8498 . ?

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 Eu1 72.48(8) . 2_557 ?
O5 Eu1 O11 77.67(12) . 1_456 ?
O5 Eu1 C41 79.80(14) . 1_456 ?
O5 Eu1 C32 27.07(14) . . ?
O11 Eu1 Eu1 32.87(8) 2_656 2_557 ?
O11 Eu1 Eu1 31.09(8) 1_456 2_557 ?
O11 Eu1 O5 72.57(12) 2_656 . ?
O11 Eu1 O11 63.96(13) 2_656 1_456 ?
O11 Eu1 O14 72.51(13) 2_656 . ?
O11 Eu1 C41 89.35(14) 2_656 1_456 ?
O11 Eu1 C41 25.84(13) 1_456 1_456 ?
O11 Eu1 C32 70.87(14) 2_656 . ?
O11 Eu1 C32 100.82(14) 1_456 . ?
O14 Eu1 Eu1 70.01(9) . 2_557 ?
O14 Eu1 O5 141.92(13) . . ?
O14 Eu1 O11 73.75(12) . 1_456 ?
O14 Eu1 C41 85.09(14) . 1_456 ?
O14 Eu1 C32 141.19(15) . . ?
O6 Eu1 Eu1 100.15(11) . 2_557 ?
O6 Eu1 O5 53.15(12) . . ?
O6 Eu1 O11 123.13(13) . 1_456 ?
O6 Eu1 O11 74.47(14) . 2_656 ?
O6 Eu1 O14 128.45(14) . . ?
O6 Eu1 O12 130.50(15) . 1_456 ?
O6 Eu1 C41 132.79(15) . 1_456 ?
O6 Eu1 O13 74.33(16) . . ?
O6 Eu1 C32 26.09(14) . . ?
O12 Eu1 Eu1 81.78(10) 1_456 2_557 ?
O12 Eu1 O5 81.77(15) 1_456 . ?
O12 Eu1 O11 51.41(12) 1_456 1_456 ?
O12 Eu1 O11 113.99(13) 1_456 2_656 ?
O12 Eu1 O14 99.01(15) 1_456 . ?
O12 Eu1 C41 25.62(14) 1_456 1_456 ?
O12 Eu1 O13 74.61(15) 1_456 . ?
O12 Eu1 C32 107.15(17) 1_456 . ?
C41 Eu1 Eu1 56.63(11) 1_456 2_557 ?
O13 Eu1 Eu1 141.44(13) . 2_557 ?
O13 Eu1 O5 74.29(16) . . ?
O13 Eu1 O11 121.76(14) . 1_456 ?
O13 Eu1 O11 143.84(17) . 2_656 ?
O13 Eu1 O14 142.99(17) . . ?
O13 Eu1 C41 98.69(15) . 1_456 ?
O13 Eu1 C32 73.06(17) . . ?
C32 Eu1 Eu1 85.70(11) . 2_557 ?
C32 Eu1 C41 106.75(16) . 1_456 ?
O15 Eu1 Eu1 130.62(17) . 2_557 ?
O15 Eu1 O5 141.57(16) . . ?
O15 Eu1 O11 144.75(17) . 2_656 ?
O15 Eu1 O11 107.50(19) . 1_456 ?
O15 Eu1 O14 72.31(18) . . ?
O15 Eu1 O6 128.4(2) . . ?
O15 Eu1 O12 73.8(2) . 1_456 ?
O15 Eu1 C41 89.7(2) . 1_456 ?
O15 Eu1 O13 70.9(2) . . ?
O15 Eu1 C32 142.2(2) . . ?
N1 Co1 N6 100.07(18) . . ?
N1 Co1 N5 97.16(18) . . ?
N1 Co1 N2 81.60(18) . . ?
N1 Co1 N3 81.49(18) . . ?
N4 Co1 N6 81.42(18) . . ?
N4 Co1 N1 178.4(2) . . ?
N4 Co1 N5 81.34(18) . . ?
N4 Co1 N2 98.96(18) . . ?
N4 Co1 N3 97.94(18) . . ?
N5 Co1 N6 162.77(17) . . ?
N5 Co1 N3 92.22(18) . . ?
N2 Co1 N6 93.15(18) . . ?
N2 Co1 N5 89.69(17) . . ?
N2 Co1 N3 163.09(18) . . ?
N3 Co1 N6 89.99(18) . . ?
O15 S1 C51 102.0(6) . . ?
O15 S1 C52 115.0(6) . . ?
C51 S1 C52 102.4(9) . . ?
C32 O5 Eu1 91.5(3) . . ?
Eu1 O11 Eu1 116.04(13) 2_656 1_654 ?
C41 O11 Eu1 91.5(3) . 1_654 ?
C41 O11 Eu1 150.3(4) . 2_656 ?
Eu1 O14 H14A 110.1 . . ?
Eu1 O14 H14B 110.2 . . ?
H14A O14 H14B 103.8 . . ?
C32 O6 Eu1 94.9(3) . . ?
C13 N6 Co1 116.0(3) . . ?
C13 N6 C33 118.6(4) . . ?
C33 N6 Co1 125.0(3) . . ?
C3 N1 Co1 119.0(3) . . ?
C3 N1 C4 122.9(4) . . ?
C4 N1 Co1 118.1(4) . . ?
C10 N4 Co1 118.6(3) . . ?
C11 N4 Co1 118.5(4) . . ?
C11 N4 C10 122.8(4) . . ?
C42 N5 Co1 122.4(3) . . ?
C14 N5 Co1 116.8(4) . . ?
C14 N5 C42 120.3(4) . . ?
C24 N2 Co1 123.1(3) . . ?
C7 N2 Co1 116.1(3) . . ?
C7 N2 C24 120.7(4) . . ?
C41 O12 Eu1 97.6(3) . 1_654 ?
C15 N3 Co1 122.3(3) . . ?
C6 N3 Co1 116.7(3) . . ?
C6 N3 C15 120.4(4) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(6) . . ?
C32 C31 H31 119.3 . . ?
O11 C41 Eu1 62.7(3) . 1_654 ?
O11 C41 C40 119.5(5) . . ?
O12 C41 Eu1 56.8(3) . 1_654 ?
O12 C41 O11 119.3(5) . . ?
O12 C41 C40 121.2(5) . . ?
C40 C41 Eu1 173.8(4) . 1_654 ?
C46 C47 H47 119.8 . . ?
C46 C47 C42 120.4(5) . . ?
C42 C47 H47 119.8 . . ?
Eu1 O13 H13A 112.2 . . ?
Eu1 O13 H13B 112.6 . . ?
H13A O13 H13B 101.4 . . ?
N4 C10 C13 111.4(4) . . ?
N4 C10 C9 119.6(5) . . ?
C9 C10 C13 128.9(5) . . ?
O4 C13 N6 129.0(5) . . ?
O4 C13 C10 118.8(5) . . ?
N6 C13 C10 112.2(5) . . ?
C46 C45 C48 119.4(5) . . ?
C44 C45 C48 123.7(5) . . ?
C44 C45 C46 116.8(5) . . ?
C29 C24 N2 121.6(5) . . ?
C29 C24 C25 119.4(5) . . ?
C25 C24 N2 118.9(5) . . ?
N4 C11 C14 113.1(4) . . ?
N4 C11 C12 119.7(5) . . ?
C12 C11 C14 127.2(5) . . ?
C45 C48 H48 117.3 . . ?
C49 C48 C45 125.4(6) . . ?
C49 C48 H48 117.3 . . ?
C31 C30 H30 115.9 . . ?
C31 C30 C27 128.3(6) . . ?
C27 C30 H30 115.9 . . ?
O7 C23 O8 123.3(5) . . ?
O7 C23 C22 124.2(5) . . ?
O8 C23 C22 112.5(5) . . ?
C47 C46 C45 121.5(5) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C47 C42 N5 120.9(4) . . ?
C47 C42 C43 119.7(5) . . ?
C43 C42 N5 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(5) . . ?
O3 C14 N5 127.5(5) . . ?
O3 C14 C11 122.3(4) . . ?
N5 C14 C11 110.2(4) . . ?
N1 C3 C2 119.7(5) . . ?
N1 C3 C6 112.5(4) . . ?
C2 C3 C6 127.8(5) . . ?
O5 C32 Eu1 61.4(3) . . ?
O5 C32 C31 118.4(5) . . ?
O6 C32 Eu1 59.0(3) . . ?
O6 C32 O5 120.4(5) . . ?
O6 C32 C31 121.2(5) . . ?
C31 C32 Eu1 179.0(4) . . ?
C18 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C22 C21 C18 124.9(5) . . ?
C16 C15 N3 119.1(5) . . ?
C20 C15 N3 121.4(5) . . ?
C20 C15 C16 119.2(5) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.9(5) . . ?
C28 C29 H29 119.6 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
O1 C7 N2 126.8(5) . . ?
O1 C7 C4 121.5(5) . . ?
N2 C7 C4 111.7(4) . . ?
O2 C6 N3 128.4(5) . . ?
O2 C6 C3 121.4(5) . . ?
N3 C6 C3 110.1(4) . . ?
C17 C18 C21 122.1(5) . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 C21 118.8(5) . . ?
N1 C4 C7 112.3(4) . . ?
N1 C4 C5 119.2(5) . . ?
C5 C4 C7 128.5(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.5(5) . . ?
C44 C43 H43 120.7 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C28 C27 C30 122.8(5) . . ?
C28 C27 C26 117.9(5) . . ?
C26 C27 C30 119.2(5) . . ?
S1 O15 Eu1 140.9(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.3(5) . . ?
C39 C40 H40 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C11 C12 H12 120.9 . . ?
C8 C12 C11 118.3(5) . . ?
C8 C12 H12 120.9 . . ?
C23 C22 H22 118.3 . . ?
C21 C22 C23 123.4(5) . . ?
C21 C22 H22 118.3 . . ?
C45 C44 H44 118.4 . . ?
C43 C44 C45 123.2(5) . . ?
C43 C44 H44 118.4 . . ?
C34 C33 N6 120.5(4) . . ?
C38 C33 N6 120.8(4) . . ?
C38 C33 C34 118.8(4) . . ?
C12 C8 H8 119.6 . . ?
C12 C8 C9 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C15 C20 C19 120.9(5) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C40 C39 H39 115.3 . . ?
C40 C39 C36 129.5(5) . . ?
C36 C39 H39 115.3 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C5 120.3(5) . . ?
C5 C1 H1 119.9 . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.5(5) . . ?
C37 C38 H38 119.3 . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.3(5) . . ?
C36 C37 H37 119.9 . . ?
C37 C36 C39 123.9(5) . . ?
C37 C36 C35 117.8(4) . . ?
C35 C36 C39 118.3(5) . . ?
C34 C35 C36 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 H26 119.2 . . ?
C4 C5 C1 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C1 C5 H5 120.5 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.1(6) . . ?
C50 C49 H49 118.9 . . ?
O10 C50 O9 123.6(6) . . ?
O10 C50 C49 124.2(6) . . ?
O9 C50 C49 112.2(6) . . ?
S1 C51 H51A 109.5 . . ?
S1 C51 H51B 109.5 . . ?
S1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S1 C52 H52A 109.5 . . ?
S1 C52 H52B 109.5 . . ?
S1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H1WA O1W H1WB 104.6 . . ?

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 O5 C32 O6 2.6(5) . . . . ?
Eu1 O5 C32 C31 -178.9(4) . . . . ?
Eu1 O11 C41 Eu1 158.7(7) 2_656 . . 1_654 ?
Eu1 O11 C41 O12 153.9(5) 2_656 . . . ?
Eu1 O11 C41 O12 -4.8(6) 1_654 . . . ?
Eu1 O11 C41 C40 -27.9(10) 2_656 . . . ?
Eu1 O11 C41 C40 173.4(5) 1_654 . . . ?
Eu1 O6 C32 O5 -2.7(6) . . . . ?
Eu1 O6 C32 C31 178.9(5) . . . . ?
Eu1 O12 C41 O11 5.1(6) 1_654 . . . ?
Eu1 O12 C41 C40 -173.1(5) 1_654 . . . ?
Co1 N6 C13 O4 175.4(4) . . . . ?
Co1 N6 C13 C10 -5.1(6) . . . . ?
Co1 N6 C33 C34 -115.5(5) . . . . ?
Co1 N6 C33 C38 64.1(7) . . . . ?
Co1 N1 C3 C2 177.3(4) . . . . ?
Co1 N1 C3 C6 -0.5(6) . . . . ?
Co1 N1 C4 C7 5.1(6) . . . . ?
Co1 N1 C4 C5 -177.3(4) . . . . ?
Co1 N4 C10 C13 3.1(6) . . . . ?
Co1 N4 C10 C9 -174.9(4) . . . . ?
Co1 N4 C11 C14 -1.6(5) . . . . ?
Co1 N4 C11 C12 176.4(4) . . . . ?
Co1 N5 C42 C47 74.2(6) . . . . ?
Co1 N5 C42 C43 -100.1(5) . . . . ?
Co1 N5 C14 O3 177.1(4) . . . . ?
Co1 N5 C14 C11 -4.5(5) . . . . ?
Co1 N2 C24 C29 -93.7(5) . . . . ?
Co1 N2 C24 C25 82.8(6) . . . . ?
Co1 N2 C7 O1 178.7(4) . . . . ?
Co1 N2 C7 C4 -2.6(6) . . . . ?
Co1 N3 C15 C16 -101.9(5) . . . . ?
Co1 N3 C15 C20 72.3(7) . . . . ?
Co1 N3 C6 O2 175.5(5) . . . . ?
Co1 N3 C6 C3 -4.8(6) . . . . ?
O7 C23 C22 C21 -1.9(10) . . . . ?
O11 C41 C40 C39 179.7(5) . . . . ?
O8 C23 C22 C21 -179.9(6) . . . . ?
O1 C7 C4 N1 177.4(5) . . . . ?
O1 C7 C4 C5 0.1(9) . . . . ?
N6 Co1 N1 C3 86.8(4) . . . . ?
N6 Co1 N1 C4 -96.9(4) . . . . ?
N6 Co1 N4 C10 -4.6(4) . . . . ?
N6 Co1 N4 C11 179.5(4) . . . . ?
N6 C33 C38 C37 -179.1(6) . . . . ?
N1 C3 C6 O2 -176.8(5) . . . . ?
N1 C3 C6 N3 3.4(7) . . . . ?
N1 C4 C5 C1 0.9(8) . . . . ?
N4 C10 C13 O4 -179.0(5) . . . . ?
N4 C10 C13 N6 1.5(7) . . . . ?
N4 C10 C9 C8 -1.7(8) . . . . ?
N4 C11 C14 O3 -177.7(4) . . . . ?
N4 C11 C14 N5 3.9(6) . . . . ?
N4 C11 C12 C8 -1.2(8) . . . . ?
N5 Co1 N1 C3 -92.8(4) . . . . ?
N5 Co1 N1 C4 83.4(4) . . . . ?
N5 Co1 N4 C10 175.2(4) . . . . ?
N5 Co1 N4 C11 -0.6(4) . . . . ?
N5 C42 C43 C44 173.3(5) . . . . ?
N2 Co1 N1 C3 178.6(4) . . . . ?
N2 Co1 N1 C4 -5.2(4) . . . . ?
N2 Co1 N4 C10 -96.5(4) . . . . ?
N2 Co1 N4 C11 87.7(4) . . . . ?
N2 C24 C29 C28 176.2(5) . . . . ?
N2 C24 C25 C26 -177.0(6) . . . . ?
N2 C7 C4 N1 -1.5(6) . . . . ?
N2 C7 C4 C5 -178.7(5) . . . . ?
O12 C41 C40 C39 -2.1(9) . . . . ?
N3 Co1 N1 C3 -1.6(4) . . . . ?
N3 Co1 N1 C4 174.6(4) . . . . ?
N3 Co1 N4 C10 84.2(4) . . . . ?
N3 Co1 N4 C11 -91.7(4) . . . . ?
N3 C15 C16 C17 173.7(5) . . . . ?
N3 C15 C20 C19 -173.1(5) . . . . ?
C31 C30 C27 C28 6.6(10) . . . . ?
C31 C30 C27 C26 -171.8(7) . . . . ?
C41 C40 C39 C36 179.1(5) . . . . ?
C47 C42 C43 C44 -1.0(8) . . . . ?
C10 N4 C11 C14 -177.3(4) . . . . ?
C10 N4 C11 C12 0.7(7) . . . . ?
C13 N6 C33 C34 56.4(7) . . . . ?
C13 N6 C33 C38 -124.0(6) . . . . ?
C13 C10 C9 C8 -179.3(5) . . . . ?
C45 C48 C49 C50 -176.5(5) . . . . ?
C24 N2 C7 O1 -4.3(8) . . . . ?
C24 N2 C7 C4 174.4(4) . . . . ?
C24 C29 C28 C27 -0.3(8) . . . . ?
C24 C25 C26 C27 1.5(11) . . . . ?
C11 N4 C10 C13 178.8(4) . . . . ?
C11 N4 C10 C9 0.8(8) . . . . ?
C11 C12 C8 C9 0.3(8) . . . . ?
C48 C45 C46 C47 -176.7(5) . . . . ?
C48 C45 C44 C43 176.5(5) . . . . ?
C48 C49 C50 O10 -1.8(10) . . . . ?
C48 C49 C50 O9 179.2(5) . . . . ?
C30 C31 C32 O5 -169.1(6) . . . . ?
C30 C31 C32 O6 9.3(9) . . . . ?
C30 C27 C26 C25 176.5(6) . . . . ?
C46 C47 C42 N5 -173.2(5) . . . . ?
C46 C47 C42 C43 1.0(8) . . . . ?
C46 C45 C48 C49 171.3(5) . . . . ?
C46 C45 C44 C43 -0.8(8) . . . . ?
C42 N5 C14 O3 5.6(8) . . . . ?
C42 N5 C14 C11 -176.0(4) . . . . ?
C42 C47 C46 C45 -0.9(8) . . . . ?
C42 C43 C44 C45 0.9(9) . . . . ?
C2 C3 C6 O2 5.6(9) . . . . ?
C2 C3 C6 N3 -174.1(5) . . . . ?
C2 C1 C5 C4 -0.7(9) . . . . ?
C14 N5 C42 C47 -114.8(6) . . . . ?
C14 N5 C42 C43 70.9(6) . . . . ?
C14 C11 C12 C8 176.5(5) . . . . ?
C3 N1 C4 C7 -178.8(5) . . . . ?
C3 N1 C4 C5 -1.2(8) . . . . ?
C3 C2 C1 C5 0.7(9) . . . . ?
C32 C31 C30 C27 173.7(6) . . . . ?
C21 C18 C17 C16 179.8(5) . . . . ?
C21 C18 C19 C20 -179.4(5) . . . . ?
C15 N3 C6 O2 4.1(9) . . . . ?
C15 N3 C6 C3 -176.2(5) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
C29 C24 C25 C26 -0.4(9) . . . . ?
C29 C28 C27 C30 -177.0(5) . . . . ?
C29 C28 C27 C26 1.4(9) . . . . ?
C28 C27 C26 C25 -2.0(10) . . . . ?
C7 N2 C24 C29 89.5(6) . . . . ?
C7 N2 C24 C25 -93.9(6) . . . . ?
C7 C4 C5 C1 178.0(5) . . . . ?
C6 N3 C15 C16 69.0(7) . . . . ?
C6 N3 C15 C20 -116.8(6) . . . . ?
C18 C21 C22 C23 177.9(5) . . . . ?
C18 C19 C20 C15 -0.3(9) . . . . ?
C4 N1 C3 C2 1.2(8) . . . . ?
C4 N1 C3 C6 -176.5(5) . . . . ?
C34 C33 C38 C37 0.5(9) . . . . ?
C16 C15 C20 C19 1.1(8) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C40 C39 C36 C37 -7.8(10) . . . . ?
C40 C39 C36 C35 174.0(6) . . . . ?
C19 C18 C17 C16 1.5(8) . . . . ?
C12 C11 C14 O3 4.5(8) . . . . ?
C12 C11 C14 N5 -173.9(5) . . . . ?
C12 C8 C9 C10 1.1(9) . . . . ?
C22 C21 C18 C17 -12.0(9) . . . . ?
C22 C21 C18 C19 166.4(6) . . . . ?
C44 C45 C48 C49 -6.0(9) . . . . ?
C44 C45 C46 C47 0.7(8) . . . . ?
C33 N6 C13 O4 2.8(8) . . . . ?
C33 N6 C13 C10 -177.7(4) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C33 C38 C37 C36 -0.2(10) . . . . ?
C20 C15 C16 C17 -0.6(8) . . . . ?
C39 C36 C35 C34 179.2(5) . . . . ?
C9 C10 C13 O4 -1.2(9) . . . . ?
C9 C10 C13 N6 179.3(5) . . . . ?
C1 C2 C3 N1 -1.0(8) . . . . ?
C1 C2 C3 C6 176.4(5) . . . . ?
C38 C37 C36 C39 -178.8(6) . . . . ?
C38 C37 C36 C35 -0.5(9) . . . . ?
C37 C36 C35 C34 0.8(9) . . . . ?
C35 C34 C33 N6 179.4(5) . . . . ?
C35 C34 C33 C38 -0.2(9) . . . . ?
C25 C24 C29 C28 -0.3(8) . . . . ?
C51 S1 O15 Eu1 -100.3(7) . . . . ?
C52 S1 O15 Eu1 9.7(9) . . . . ?

_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 0.112 0.000 0.500 1024.9 267.0 '6 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    S1       --O15      
RESPONSE: S1 and O15 are involved in a complex bonding framework that may not adhere strictly to idealized bond length expectations, particularly due to factors such as non-covalent interactions, crystal packing effects, and possible conformational flexibility.
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
