# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_D-TbAg5
_database_code_depnum_ccdc_archive 'CCDC 2250105'
loop_
_audit_author_name
_audit_author_address
'ShengRong He'
;Anhui university
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Ag5 N6 O12 S6 Tb1, 2[ClO4-], 12[H2O]'
_chemical_formula_sum            'C30 H84 Ag5 Cl2 N6 O32 S6 Tb'
_chemical_formula_weight         2002.56
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   20.285(3)
_cell_length_b                   20.285(3)
_cell_length_c                   20.285(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8346(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    15.888
_exptl_absorpt_correction_T_max  0.0716
_exptl_absorpt_correction_T_min  0.0016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 30 0.2978
9 13 -15 0.2688
-1 -15 12 0.3495
-20 -1 -30 0.3559
5 9 15 0.6066
-5 1 -30 0.2997
25 -6 30 0.4107
-2 15 -15 0.3484
-16 -17 30 0.3227
25 -2 -30 0.8520

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            9132
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.929
_diffrn_reflns_theta_max         66.929
_diffrn_reflns_theta_min         4.359
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 206 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3947
_reflns_number_total             4673
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.1209
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1831P)²+52.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3019
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48106
 0.30119 0.16397 0.05378
2. Restrained distances
 N2-C8 = N1-C6
 1.48 with sigma of 0.01
 C5-C1 = C3-C1 = C9-C2 = C9-C7
 1.52 with sigma of 0.0001
 O4-C10 = O3-C10 = O1-C4 = O2-C4
 1.28 with sigma of 0.01
 C9-C8 = C6-C1
 1.51 with sigma of 0.0001
 S2-C9 = S1-C1
 1.85 with sigma of 0.01
 C2-N2
 2.98 with sigma of 0.01
 C3-N1
 2.98 with sigma of 0.01
3. Rigid bond restraints
 C2, C7, C8, N2, C9, O3, C10, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, O2, C4, C6, N1, C1, C3, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C7 \\sim C8 \\sim N2 \\sim C9 \\sim O3 \\sim C10 \\sim O4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim C4 \\sim C6 \\sim N1 \\sim C1 \\sim C3 \\sim C5: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C2 \\sim C7 \\sim C8 \\sim N2 \\sim C10 \\sim S2 \\sim O3 \\sim O4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(Tb2)=0.33333*(1-FVAR(2))
 Sof(Tb1)=0.33333*FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C8(H8)
6.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), N2(H2D,H2E,H2F)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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 0.39986(13) 0.39986(13) 0.39986(13) 0.0553(15) Uani 0.794(16) 3 d S T P
. 1
Ag1 Ag 0.19352(18) 0.30648(18) 0.69352(18) 0.0756(14) Uani 1 3 d S T P . .
Ag2 Ag 0.06906(18) 0.43094(18) 0.56906(18) 0.0764(14) Uani 1 3 d S T P . .
Ag3 Ag 0.22074(16) 0.36787(18) 0.54774(16) 0.0819(10) Uani 1 1 d . . . . .
Tb2 Tb 0.3525(8) 0.3525(8) 0.3525(8) 0.082(8) Uani 0.206(16) 3 d S T P . 2
S1 S 0.2901(5) 0.3020(5) 0.6181(5) 0.075(2) Uani 1 1 d D . . . .
S2 S 0.1521(5) 0.4345(5) 0.4797(5) 0.077(2) Uani 1 1 d D U . . .
O1 O 0.3910(14) 0.4257(14) 0.5148(13) 0.077(5) Uani 1 1 d D U . . .
C1 C 0.3524(3) 0.3552(2) 0.6568(2) 0.092(7) Uani 1 1 d D U . . .
C2 C 0.0751(4) 0.4488(3) 0.3849(7) 0.103(10) Uani 1 1 d D U . . .
H2A H 0.037490 0.452258 0.414957 0.155 Uiso 1 1 calc R U . . .
H2B H 0.059233 0.440445 0.340044 0.155 Uiso 1 1 calc R U . . .
H2C H 0.100195 0.490115 0.385643 0.155 Uiso 1 1 calc R U . . .
O2 O 0.4080(15) 0.3255(14) 0.4940(13) 0.081(6) Uani 1 1 d D U . . .
C3 C 0.3662(10) 0.3265(6) 0.7246(2) 0.099(10) Uani 1 1 d D U . . .
H3A H 0.347339 0.355356 0.758436 0.148 Uiso 1 1 calc R U . . .
H3B H 0.413981 0.323105 0.731177 0.148 Uiso 1 1 calc R U . . .
H3C H 0.346350 0.282611 0.727915 0.148 Uiso 1 1 calc R U . . .
C4 C 0.409(2) 0.3701(13) 0.5386(15) 0.080(5) Uani 1 1 d D U . . .
C5 C 0.3276(6) 0.4258(2) 0.652(2) 0.097(10) Uani 1 1 d D U . . .
H5A H 0.294360 0.428930 0.617299 0.145 Uiso 1 1 calc R U . . .
H5B H 0.364585 0.455129 0.641924 0.145 Uiso 1 1 calc R U . . .
H5C H 0.307997 0.438705 0.694388 0.145 Uiso 1 1 calc R U . . .
C6 C 0.4091(3) 0.3503(15) 0.6088(3) 0.083(6) Uani 1 1 d D U . . .
H6 H 0.437369 0.386342 0.626910 0.099 Uiso 1 1 calc R U . . .
C7 C 0.0808(4) 0.3397(3) 0.4434(5) 0.110(10) Uani 1 1 d D U . . .
H7A H 0.048397 0.360779 0.472396 0.165 Uiso 1 1 calc R U . . .
H7B H 0.057907 0.311387 0.411616 0.165 Uiso 1 1 calc R U . . .
H7C H 0.111127 0.313001 0.469833 0.165 Uiso 1 1 calc R U . . .
N1 N 0.4569(16) 0.2949(16) 0.6138(14) 0.088(8) Uani 1 1 d D U . . .
H1A H 0.464238 0.277769 0.572957 0.105 Uiso 1 1 calc R U . . .
H1B H 0.440206 0.263083 0.640586 0.105 Uiso 1 1 calc R U . . .
H1C H 0.495565 0.310050 0.630779 0.105 Uiso 1 1 calc R U . . .
C8 C 0.1727(3) 0.3729(9) 0.3585(3) 0.111(6) Uani 1 1 d D U . . .
H8 H 0.181686 0.325218 0.367398 0.134 Uiso 1 1 calc R U . . .
N2 N 0.157(2) 0.377(2) 0.2870(8) 0.138(12) Uani 1 1 d D U . . .
H2D H 0.192497 0.363799 0.263027 0.165 Uiso 1 1 calc R U . . .
H2E H 0.122165 0.349668 0.277877 0.165 Uiso 1 1 calc R U . . .
H2F H 0.146071 0.418898 0.276275 0.165 Uiso 1 1 calc R U . . .
C9 C 0.1194(2) 0.3924(2) 0.4066(3) 0.100(6) Uani 1 1 d D U . . .
O3 O 0.226(2) 0.4515(18) 0.3301(19) 0.112(9) Uani 1 1 d D U . . .
C10 C 0.238(2) 0.410(3) 0.376(3) 0.110(7) Uani 1 1 d D U . . .
O4 O 0.2846(18) 0.3767(19) 0.4032(18) 0.105(7) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.40(3) . ?
Tb1 O1 2.40(3) 5 ?
Tb1 O1 2.40(3) 9 ?
Tb1 O2 2.44(3) 9 ?
Tb1 O2 2.44(3) . ?
Tb1 O2 2.44(3) 5 ?
Tb1 O4 2.39(4) 5 ?
Tb1 O4 2.39(4) 9 ?
Tb1 O4 2.39(4) . ?
Ag1 Ag3 3.256(5) . ?
Ag1 Ag3 3.256(5) 6_456 ?
Ag1 Ag3 3.256(5) 12_565 ?
Ag1 S1 2.487(9) 12_565 ?
Ag1 S1 2.487(9) . ?
Ag1 S1 2.487(9) 6_456 ?
Ag2 Ag3 3.360(6) 12_565 ?
Ag2 Ag3 3.360(6) . ?
Ag2 Ag3 3.360(6) 6_456 ?
Ag2 S2 2.476(10) . ?
Ag2 S2 2.476(10) 6_456 ?
Ag2 S2 2.476(10) 12_565 ?
Ag3 S1 2.408(12) . ?
Ag3 S2 2.381(12) . ?
Tb2 O4 1.79(4) 5 ?
Tb2 O4 1.79(4) . ?
Tb2 O4 1.79(4) 9 ?
S1 C1 1.837(9) . ?
S2 C9 1.835(9) . ?
O1 C4 1.282(14) . ?
C1 C3 1.5200(3) . ?
C1 C5 1.5200(3) . ?
C1 C6 1.5100(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C9 1.5200(3) . ?
O2 C4 1.282(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.48(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 N1 1.488(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C9 1.5200(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C8 H8 1.0000 . ?
C8 N2 1.487(14) . ?
C8 C9 1.5100(3) . ?
C8 C10 1.57(6) . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 H2F 0.9100 . ?
O3 C10 1.281(14) . ?
C10 O4 1.282(14) . ?

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
O1 Tb1 O1 82.9(11) . 5 ?
O1 Tb1 O1 82.9(11) . 9 ?
O1 Tb1 O1 82.9(11) 5 9 ?
O1 Tb1 O2 73.5(9) 9 5 ?
O1 Tb1 O2 130.2(10) . 5 ?
O1 Tb1 O2 130.2(10) 5 9 ?
O1 Tb1 O2 73.5(9) 5 . ?
O1 Tb1 O2 51.6(8) 5 5 ?
O1 Tb1 O2 130.2(10) 9 . ?
O1 Tb1 O2 51.6(8) 9 9 ?
O1 Tb1 O2 73.5(9) . 9 ?
O1 Tb1 O2 51.6(8) . . ?
O2 Tb1 O2 118.2(3) 5 9 ?
O2 Tb1 O2 118.2(3) . 5 ?
O2 Tb1 O2 118.2(3) . 9 ?
O4 Tb1 O1 158.8(10) 9 . ?
O4 Tb1 O1 86.7(11) . . ?
O4 Tb1 O1 86.7(11) 5 5 ?
O4 Tb1 O1 114.1(11) . 9 ?
O4 Tb1 O1 86.7(11) 9 9 ?
O4 Tb1 O1 114.1(11) 9 5 ?
O4 Tb1 O1 158.8(10) . 5 ?
O4 Tb1 O1 114.1(11) 5 . ?
O4 Tb1 O1 158.8(10) 5 9 ?
O4 Tb1 O2 63.0(11) 5 . ?
O4 Tb1 O2 142.9(11) . 5 ?
O4 Tb1 O2 142.9(11) 5 9 ?
O4 Tb1 O2 85.5(11) 9 9 ?
O4 Tb1 O2 85.5(11) . . ?
O4 Tb1 O2 85.5(11) 5 5 ?
O4 Tb1 O2 63.0(11) . 9 ?
O4 Tb1 O2 142.9(11) 9 . ?
O4 Tb1 O2 63.0(11) 9 5 ?
O4 Tb1 O4 80.8(14) 9 . ?
O4 Tb1 O4 80.8(14) 5 9 ?
O4 Tb1 O4 80.8(14) 5 . ?
Ag3 Ag1 Ag3 82.62(16) . 12_565 ?
Ag3 Ag1 Ag3 82.62(16) 6_456 12_565 ?
Ag3 Ag1 Ag3 82.62(16) . 6_456 ?
S1 Ag1 Ag3 116.0(3) 6_456 . ?
S1 Ag1 Ag3 47.3(3) 12_565 12_565 ?
S1 Ag1 Ag3 47.3(3) 6_456 6_456 ?
S1 Ag1 Ag3 118.3(3) 12_565 . ?
S1 Ag1 Ag3 116.0(3) . 12_565 ?
S1 Ag1 Ag3 118.3(3) 6_456 12_565 ?
S1 Ag1 Ag3 118.3(3) . 6_456 ?
S1 Ag1 Ag3 47.3(3) . . ?
S1 Ag1 Ag3 116.0(3) 12_565 6_456 ?
S1 Ag1 S1 118.57(12) 12_565 . ?
S1 Ag1 S1 118.57(12) 12_565 6_456 ?
S1 Ag1 S1 118.57(12) 6_456 . ?
Ag3 Ag2 Ag3 79.53(15) 12_565 6_456 ?
Ag3 Ag2 Ag3 79.52(15) . 12_565 ?
Ag3 Ag2 Ag3 79.53(15) . 6_456 ?
S2 Ag2 Ag3 45.1(3) . . ?
S2 Ag2 Ag3 113.2(3) . 6_456 ?
S2 Ag2 Ag3 113.2(3) 6_456 12_565 ?
S2 Ag2 Ag3 113.1(3) 12_565 . ?
S2 Ag2 Ag3 45.1(3) 12_565 12_565 ?
S2 Ag2 Ag3 114.0(3) . 12_565 ?
S2 Ag2 Ag3 114.0(3) 12_565 6_456 ?
S2 Ag2 Ag3 45.1(3) 6_456 6_456 ?
S2 Ag2 Ag3 114.0(3) 6_456 . ?
S2 Ag2 S2 119.78(5) 12_565 6_456 ?
S2 Ag2 S2 119.78(5) 6_456 . ?
S2 Ag2 S2 119.78(5) 12_565 . ?
Ag1 Ag3 Ag2 82.73(13) . . ?
S1 Ag3 Ag1 49.4(2) . . ?
S1 Ag3 Ag2 132.0(3) . . ?
S2 Ag3 Ag1 130.1(3) . . ?
S2 Ag3 Ag2 47.4(3) . . ?
S2 Ag3 S1 178.9(4) . . ?
O4 Tb2 O4 119.8(2) 9 5 ?
O4 Tb2 O4 119.8(2) . 5 ?
O4 Tb2 O4 119.8(2) . 9 ?
Ag3 S1 Ag1 83.4(4) . . ?
C1 S1 Ag1 104.9(4) . . ?
C1 S1 Ag3 109.2(5) . . ?
Ag3 S2 Ag2 87.5(4) . . ?
C9 S2 Ag2 109.3(5) . . ?
C9 S2 Ag3 114.5(5) . . ?
C4 O1 Tb1 99(2) . . ?
C3 C1 S1 106.8(8) . . ?
C3 C1 C5 118.5(18) . . ?
C5 C1 S1 107.5(9) . . ?
C6 C1 S1 102.1(8) . . ?
C6 C1 C3 114.7(10) . . ?
C6 C1 C5 105.9(17) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C2 H2A 109.5 . . ?
C9 C2 H2B 109.5 . . ?
C9 C2 H2C 109.5 . . ?
C4 O2 Tb1 97(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C6 127(3) . . ?
O2 C4 O1 110(3) . . ?
O2 C4 C6 119(3) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6 98.8 . . ?
C4 C6 C1 127.3(18) . . ?
C4 C6 H6 98.8 . . ?
C4 C6 N1 105.6(18) . . ?
N1 C6 C1 120.2(15) . . ?
N1 C6 H6 98.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N2 C8 H8 105.5 . . ?
N2 C8 C9 117.5(12) . . ?
N2 C8 C10 112(3) . . ?
C9 C8 H8 105.5 . . ?
C9 C8 C10 109(2) . . ?
C10 C8 H8 105.5 . . ?
C8 N2 H2D 109.5 . . ?
C8 N2 H2E 109.5 . . ?
C8 N2 H2F 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C2 C9 S2 95.6(7) . . ?
C7 C9 S2 96.8(6) . . ?
C7 C9 C2 111.6(6) . . ?
C8 C9 S2 112.7(6) . . ?
C8 C9 C2 115.6(8) . . ?
C8 C9 C7 120.1(8) . . ?
O3 C10 C8 89(3) . . ?
O3 C10 O4 143(5) . . ?
O4 C10 C8 118(4) . . ?
C10 O4 Tb1 127(4) . . ?
C10 O4 Tb2 118(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C4 O2 -15(4) . . . . ?
Tb1 O1 C4 C6 -174(3) . . . . ?
Tb1 O2 C4 O1 15(4) . . . . ?
Tb1 O2 C4 C6 175(3) . . . . ?
Ag1 S1 C1 C3 59.3(8) . . . . ?
Ag1 S1 C1 C5 -68.8(17) . . . . ?
Ag1 S1 C1 C6 -179.9(10) . . . . ?
Ag2 S2 C9 C2 77.7(7) . . . . ?
Ag2 S2 C9 C7 -34.8(6) . . . . ?
Ag2 S2 C9 C8 -161.5(8) . . . . ?
Ag3 S1 C1 C3 147.4(7) . . . . ?
Ag3 S1 C1 C5 19.3(17) . . . . ?
Ag3 S1 C1 C6 -91.9(10) . . . . ?
Ag3 S2 C9 C2 174.0(6) . . . . ?
Ag3 S2 C9 C7 61.5(6) . . . . ?
Ag3 S2 C9 C8 -65.2(9) . . . . ?
S1 C1 C6 C4 61(3) . . . . ?
S1 C1 C6 N1 -85(2) . . . . ?
O1 C4 C6 C1 51(5) . . . . ?
O1 C4 C6 N1 -159(4) . . . . ?
O2 C4 C6 C1 -106(4) . . . . ?
O2 C4 C6 N1 44(4) . . . . ?
C3 C1 C6 C4 176(2) . . . . ?
C3 C1 C6 N1 30(3) . . . . ?
C5 C1 C6 C4 -51(3) . . . . ?
C5 C1 C6 N1 162(3) . . . . ?
C8 C10 O4 Tb1 155(3) . . . . ?
C8 C10 O4 Tb2 103(4) . . . . ?
N2 C8 C9 S2 -144(3) . . . . ?
N2 C8 C9 C2 -36(3) . . . . ?
N2 C8 C9 C7 103(3) . . . . ?
N2 C8 C10 O3 32(4) . . . . ?
N2 C8 C10 O4 -121(4) . . . . ?
C9 C8 C10 O3 -100(3) . . . . ?
C9 C8 C10 O4 106(4) . . . . ?
O3 C10 O4 Tb1 21(11) . . . . ?
O3 C10 O4 Tb2 -30(11) . . . . ?
C10 C8 C9 S2 -14.4(18) . . . . ?
C10 C8 C9 C2 94.1(16) . . . . ?
C10 C8 C9 C7 -127.3(16) . . . . ?
O4 Tb2 O4 C10 31(6) 9 . . . ?
O4 Tb2 O4 C10 -158(3) 5 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 2552 electrons were 
found in a volume of 4552Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[ClO4-], 12[H2O] per Formula Unit 
which account for 880 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.021 -0.006 0.234 4552 2552 '8 ClO4-,48 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48106
2 0.30119
3 0.16397
4 0.05378

####################################################################### 
# 
# 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_L-EuAg5
_database_code_depnum_ccdc_archive 'CCDC 2250111'
loop_
_audit_author_name
_audit_author_address
'ShengRong He'
;Anhui university
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Ag5 Eu N6 O12 S6, 2[ClO4-], 15[H2O]'
_chemical_formula_sum            'C30 H90 Ag5 Cl2 Eu N6 O35 S6'
_chemical_formula_weight         2049.64
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   20.2017(6)
_cell_length_b                   20.2017(6)
_cell_length_c                   20.2017(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8244.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.24
_cell_measurement_theta_min      4.89
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    17.356
_exptl_absorpt_correction_T_max  0.2714
_exptl_absorpt_correction_T_min  0.1047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 30 0.0782
-1 -10 -4 0.0695
30 23 -14 0.0438
-30 13 8 0.0649
1 -6 3 0.0887
-30 -3 -17 0.0709
15 30 19 0.0644
4 -2 -15 0.0675
15 0 8 0.0837
-30 -17 20 0.0546
30 -16 -21 0.0808

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9856
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        66.445
_diffrn_reflns_theta_max         66.445
_diffrn_reflns_theta_min         4.895
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
 221 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.873
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                3216
_reflns_number_total             4494
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1165P)²+36.2189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2241
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5208
 0.4792
2. Restrained distances
 S2-C4 = S1-C5
 1.85 with sigma of 0.01
 C4-C10 = C4-C1 = C7-C5 = C6-C5
 1.52 with sigma of 0.0001
 C4-C3 = C9-C5
 1.51 with sigma of 0.0001
 N1-C3 = N2-C9
 1.48 with sigma of 0.01
 C3-C2 = C9-C8
 1.46 with sigma of 0.01
 O4-C2 = O2-C2
 1.28 with sigma of 0.01
 O1-C8 = O3-C8
 1.24 with sigma of 0.01
 C10-C1
 2.45 with sigma of 0.01
 C7-C6
 2.45 with sigma of 0.01
 C10-S2
 2.75 with sigma of 0.01
 C1-S2
 2.75 with sigma of 0.01
 C7-S1
 2.75 with sigma of 0.01
 C6-S1
 2.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 2A
S2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim N1 \\sim O2 \\sim C10 \\sim O4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim N2 \\sim C9: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: Eu1(0.166667) Eu2(0.166667)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C9(H9)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), N1(H1D,H1E,H1F), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), N2(H2A,
 H2B,H2C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.31282(17) 0.81282(17) 0.68718(17) 0.0656(15) Uani 1 3 d S T P . .
Ag2 Ag 0.43903(17) 0.93903(17) 0.56097(17) 0.0657(15) Uani 1 3 d S T P . .
Ag3 Ag 0.4632(2) 0.7900(2) 0.6230(3) 0.1034(9) Uani 1 1 d . . . . .
Eu1 Eu 0.6014(3) 0.6014(3) 0.6014(3) 0.0580(15) Uani 0.5 3 d S TU P . 2
Eu2 Eu 0.6485(3) 0.6485(3) 0.6485(3) 0.0508(14) Uani 0.5 3 d S TU P . 1
S1 S 0.3977(6) 0.7208(5) 0.6898(5) 0.094(3) Uani 1 1 d D U . . .
S2 S 0.5321(5) 0.8634(5) 0.5571(5) 0.088(3) Uani 1 1 d D U . . .
C1 C 0.5794(7) 0.9043(10) 0.6785(2) 0.086(6) Uani 1 1 d D U . . .
H1A H 0.548087 0.940489 0.686310 0.129 Uiso 1 1 calc R U . . .
H1B H 0.619061 0.911066 0.705610 0.129 Uiso 1 1 calc R U . . .
H1C H 0.558669 0.862091 0.690454 0.129 Uiso 1 1 calc R U . . .
C2 C 0.6505(16) 0.7899(7) 0.6183(10) 0.078(3) Uani 1 1 d D U . . .
C3 C 0.6597(3) 0.8601(4) 0.6015(12) 0.083(3) Uani 1 1 d D U . . .
H3 H 0.690603 0.877797 0.635845 0.099 Uiso 1 1 calc R U . . .
C4 C 0.5987(2) 0.90304(19) 0.6058(2) 0.088(3) Uani 1 1 d D U . . .
N1 N 0.6973(12) 0.8624(12) 0.5386(12) 0.079(5) Uani 1 1 d D U . . .
H1D H 0.690233 0.824339 0.515523 0.095 Uiso 1 1 calc R U . . .
H1E H 0.741213 0.866617 0.547533 0.095 Uiso 1 1 calc R U . . .
H1F H 0.683444 0.897572 0.514135 0.095 Uiso 1 1 calc R U . . .
C5 C 0.36940(18) 0.6528(3) 0.6353(2) 0.093(3) Uani 1 1 d D U . . .
C6 C 0.3097(3) 0.6216(5) 0.6688(4) 0.104(6) Uani 1 1 d D U . . .
H6A H 0.324082 0.583350 0.695031 0.156 Uiso 1 1 calc R U . . .
H6B H 0.277993 0.607045 0.635117 0.156 Uiso 1 1 calc R U . . .
H6C H 0.288651 0.654143 0.697915 0.156 Uiso 1 1 calc R U . . .
O2 O 0.6440(10) 0.7692(10) 0.6785(10) 0.079(4) Uani 1 1 d D U . . .
C7 C 0.3447(6) 0.6818(5) 0.5704(2) 0.093(6) Uani 1 1 d D U . . .
H7A H 0.339354 0.729753 0.575083 0.139 Uiso 1 1 calc R U . . .
H7B H 0.302005 0.661783 0.558940 0.139 Uiso 1 1 calc R U . . .
H7C H 0.376834 0.672459 0.535232 0.139 Uiso 1 1 calc R U . . .
C8 C 0.4875(10) 0.6308(17) 0.5806(10) 0.087(3) Uani 1 1 d D U . . .
N2 N 0.4668(16) 0.5951(16) 0.6850(11) 0.097(6) Uani 1 1 d D U . . .
H2A H 0.491691 0.558243 0.678138 0.116 Uiso 1 1 calc R U . . .
H2B H 0.436769 0.587101 0.717657 0.116 Uiso 1 1 calc R U . . .
H2C H 0.493508 0.629246 0.697274 0.116 Uiso 1 1 calc R U . . .
C9 C 0.4313(3) 0.6128(4) 0.6229(9) 0.091(3) Uani 1 1 d D U . . .
H9 H 0.415156 0.569647 0.604745 0.109 Uiso 1 1 calc R U . . .
C10 C 0.6055(11) 0.9747(2) 0.5838(6) 0.102(6) Uani 1 1 d D U . . .
H10A H 0.652494 0.985713 0.579019 0.153 Uiso 1 1 calc R U . . .
H10B H 0.585406 1.003753 0.617087 0.153 Uiso 1 1 calc R U . . .
H10C H 0.583002 0.980797 0.541307 0.153 Uiso 1 1 calc R U . . .
O4 O 0.6569(11) 0.7449(10) 0.5738(10) 0.078(4) Uani 1 1 d D U . . .
O1 O 0.5368(10) 0.6572(10) 0.6063(10) 0.076(3) Uani 1 1 d D U . . .
O3 O 0.4787(12) 0.6361(12) 0.5202(10) 0.095(4) Uani 1 1 d D 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
Ag1 Ag3 3.335(7) 11_466 ?
Ag1 Ag3 3.335(7) . ?
Ag1 Ag3 3.335(7) 8_656 ?
Ag1 S1 2.530(12) 8_656 ?
Ag1 S1 2.530(12) 11_466 ?
Ag1 S1 2.530(12) . ?
Ag2 Ag3 3.298(7) 11_466 ?
Ag2 Ag3 3.298(7) . ?
Ag2 Ag3 3.298(7) 8_656 ?
Ag2 S2 2.423(10) 8_656 ?
Ag2 S2 2.423(10) 11_466 ?
Ag2 S2 2.423(10) . ?
Ag3 S1 2.350(14) . ?
Ag3 S2 2.431(15) . ?
Eu1 O4 3.16(2) 5 ?
Eu1 O4 3.16(2) 9 ?
Eu1 O4 3.16(2) . ?
Eu1 O3 3.05(2) 9 ?
Eu1 O3 3.05(2) . ?
Eu1 O3 3.05(2) 5 ?
Eu2 O2 2.51(2) 5 ?
Eu2 O2 2.51(2) 9 ?
Eu2 O2 2.51(2) . ?
Eu2 O1 2.42(2) 5 ?
Eu2 O1 2.42(2) 9 ?
Eu2 O1 2.42(2) . ?
S1 C5 1.852(8) . ?
S2 C4 1.849(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.52000(15) . ?
C2 C3 1.470(13) . ?
C2 O2 1.293(13) . ?
C2 O4 1.284(13) . ?
C3 H3 1.0000 . ?
C3 C4 1.51000(16) . ?
C3 N1 1.480(13) . ?
C4 C10 1.52000(18) . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N1 H1F 0.9100 . ?
C5 C6 1.52000(15) . ?
C5 C7 1.52000(15) . ?
C5 C9 1.51000(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.466(13) . ?
C8 O1 1.243(13) . ?
C8 O3 1.238(13) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C9 1.489(13) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
Ag3 Ag1 Ag3 79.97(19) 8_656 11_466 ?
Ag3 Ag1 Ag3 79.97(19) 8_656 . ?
Ag3 Ag1 Ag3 79.97(19) 11_466 . ?
S1 Ag1 Ag3 113.5(3) 11_466 8_656 ?
S1 Ag1 Ag3 113.8(3) 8_656 11_466 ?
S1 Ag1 Ag3 113.5(3) 8_656 . ?
S1 Ag1 Ag3 44.7(3) . . ?
S1 Ag1 Ag3 113.8(3) . 8_656 ?
S1 Ag1 Ag3 113.5(3) . 11_466 ?
S1 Ag1 Ag3 44.7(3) 11_466 11_466 ?
S1 Ag1 Ag3 113.8(3) 11_466 . ?
S1 Ag1 Ag3 44.7(3) 8_656 8_656 ?
S1 Ag1 S1 119.80(5) . 8_656 ?
S1 Ag1 S1 119.80(5) 11_466 8_656 ?
S1 Ag1 S1 119.80(5) . 11_466 ?
Ag3 Ag2 Ag3 81.05(19) . 8_656 ?
Ag3 Ag2 Ag3 81.05(19) . 11_466 ?
Ag3 Ag2 Ag3 81.05(19) 11_466 8_656 ?
S2 Ag2 Ag3 117.6(3) . 11_466 ?
S2 Ag2 Ag3 47.3(3) . . ?
S2 Ag2 Ag3 114.7(3) 11_466 . ?
S2 Ag2 Ag3 114.7(3) . 8_656 ?
S2 Ag2 Ag3 117.6(3) 11_466 8_656 ?
S2 Ag2 Ag3 47.3(3) 8_656 8_656 ?
S2 Ag2 Ag3 114.7(3) 8_656 11_466 ?
S2 Ag2 Ag3 117.6(3) 8_656 . ?
S2 Ag2 Ag3 47.3(3) 11_466 11_466 ?
S2 Ag2 S2 118.96(12) 11_466 . ?
S2 Ag2 S2 118.96(12) 8_656 . ?
S2 Ag2 S2 118.96(12) 8_656 11_466 ?
Ag2 Ag3 Ag1 83.48(7) . . ?
S1 Ag3 Ag1 49.2(3) . . ?
S1 Ag3 Ag2 132.7(3) . . ?
S1 Ag3 S2 178.2(4) . . ?
S2 Ag3 Ag1 130.5(3) . . ?
S2 Ag3 Ag2 47.1(3) . . ?
O4 Eu1 O4 84.2(6) 5 . ?
O4 Eu1 O4 84.2(6) 5 9 ?
O4 Eu1 O4 84.2(6) 9 . ?
O3 Eu1 O4 167.5(5) 9 5 ?
O3 Eu1 O4 89.0(6) . . ?
O3 Eu1 O4 105.6(5) . 5 ?
O3 Eu1 O4 105.6(5) 5 9 ?
O3 Eu1 O4 105.6(5) 9 . ?
O3 Eu1 O4 89.0(6) 5 5 ?
O3 Eu1 O4 89.0(6) 9 9 ?
O3 Eu1 O4 167.5(5) . 9 ?
O3 Eu1 O4 167.5(5) 5 . ?
O3 Eu1 O3 82.7(7) 5 . ?
O3 Eu1 O3 82.7(7) 5 9 ?
O3 Eu1 O3 82.7(7) . 9 ?
O2 Eu2 O2 79.0(8) 9 5 ?
O2 Eu2 O2 79.0(8) . 9 ?
O2 Eu2 O2 79.0(8) . 5 ?
O1 Eu2 O2 88.9(7) 9 9 ?
O1 Eu2 O2 88.9(7) 5 5 ?
O1 Eu2 O2 151.0(7) . 9 ?
O1 Eu2 O2 151.0(7) 9 5 ?
O1 Eu2 O2 124.7(7) 9 . ?
O1 Eu2 O2 151.0(7) 5 . ?
O1 Eu2 O2 88.9(7) . . ?
O1 Eu2 O2 124.7(7) 5 9 ?
O1 Eu2 O2 124.7(7) . 5 ?
O1 Eu2 O1 76.4(8) . 9 ?
O1 Eu2 O1 76.4(8) 9 5 ?
O1 Eu2 O1 76.4(8) . 5 ?
Ag3 S1 Ag1 86.1(4) . . ?
C5 S1 Ag1 108.9(5) . . ?
C5 S1 Ag3 105.9(5) . . ?
Ag2 S2 Ag3 85.6(4) . . ?
C4 S2 Ag2 105.9(4) . . ?
C4 S2 Ag3 112.9(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
O2 C2 C3 122.8(19) . . ?
O4 C2 C3 120.5(19) . . ?
O4 C2 O2 116.1(18) . . ?
C2 C3 H3 105.3 . . ?
C2 C3 C4 116.0(13) . . ?
C2 C3 N1 107.0(15) . . ?
C4 C3 H3 105.3 . . ?
N1 C3 H3 105.3 . . ?
N1 C3 C4 116.7(15) . . ?
C1 C4 S2 109.6(6) . . ?
C1 C4 C10 106.8(7) . . ?
C3 C4 S2 108.4(7) . . ?
C3 C4 C1 105.9(12) . . ?
C3 C4 C10 117.2(10) . . ?
C10 C4 S2 108.9(7) . . ?
C3 N1 H1D 109.5 . . ?
C3 N1 H1E 109.5 . . ?
C3 N1 H1F 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
C6 C5 S1 106.7(5) . . ?
C6 C5 C7 106.5(5) . . ?
C7 C5 S1 109.2(5) . . ?
C9 C5 S1 103.9(6) . . ?
C9 C5 C6 120.6(6) . . ?
C9 C5 C7 109.6(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 O2 Eu2 94.8(12) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 119.0(18) . . ?
O3 C8 C9 119(2) . . ?
O3 C8 O1 119(2) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
C5 C9 H9 104.9 . . ?
C8 C9 C5 127.2(17) . . ?
C8 C9 N2 100.2(17) . . ?
C8 C9 H9 104.9 . . ?
N2 C9 C5 112.7(16) . . ?
N2 C9 H9 104.9 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 O4 Eu1 119.3(15) . . ?
C8 O1 Eu2 150(2) . . ?
C8 O3 Eu1 48.3(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O3 0.91 1.91 2.77(4) 157.7 5 yes
N2 H2C O4 0.91 1.97 2.77(3) 146.9 5 yes

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
Ag1 S1 C5 C6 -69.6(6) . . . . ?
Ag1 S1 C5 C7 45.2(7) . . . . ?
Ag1 S1 C5 C9 162.0(8) . . . . ?
Ag2 S2 C4 C1 68.5(9) . . . . ?
Ag2 S2 C4 C3 -176.4(9) . . . . ?
Ag2 S2 C4 C10 -48.0(10) . . . . ?
Ag3 S1 C5 C6 -160.9(5) . . . . ?
Ag3 S1 C5 C7 -46.1(7) . . . . ?
Ag3 S1 C5 C9 70.7(8) . . . . ?
Ag3 S2 C4 C1 -23.4(10) . . . . ?
Ag3 S2 C4 C3 91.7(9) . . . . ?
Ag3 S2 C4 C10 -139.9(8) . . . . ?
S1 C5 C9 C8 -73.2(18) . . . . ?
S1 C5 C9 N2 50.8(16) . . . . ?
C2 C3 C4 S2 -52(2) . . . . ?
C2 C3 C4 C1 65.5(19) . . . . ?
C2 C3 C4 C10 -175.6(15) . . . . ?
C3 C2 O2 Eu2 -173(2) . . . . ?
C3 C2 O4 Eu1 -164.2(17) . . . . ?
N1 C3 C4 S2 75.6(14) . . . . ?
N1 C3 C4 C1 -167.0(15) . . . . ?
N1 C3 C4 C10 -48.0(17) . . . . ?
C6 C5 C9 C8 167.4(15) . . . . ?
C6 C5 C9 N2 -68.5(17) . . . . ?
O2 C2 C3 C4 -76(3) . . . . ?
O2 C2 C3 N1 152(3) . . . . ?
O2 C2 O4 Eu1 24(4) . . . . ?
C7 C5 C9 C8 43.3(17) . . . . ?
C7 C5 C9 N2 167.4(16) . . . . ?
C9 C8 O1 Eu2 100(4) . . . . ?
C9 C8 O3 Eu1 -153(4) . . . . ?
O4 C2 C3 C4 113(3) . . . . ?
O4 C2 C3 N1 -19(3) . . . . ?
O4 C2 O2 Eu2 -1(3) . . . . ?
O1 C8 C9 C5 96(3) . . . . ?
O1 C8 C9 N2 -33(3) . . . . ?
O1 C8 O3 Eu1 46(2) . . . . ?
O3 C8 C9 C5 -65(4) . . . . ?
O3 C8 C9 N2 166(3) . . . . ?
O3 C8 O1 Eu2 -99(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1408 electrons were 
found in a volume of 4178Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[ClO4-], 15[H2O] per Formula Unit 
which account for 1000 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.064 0.053 0.604 4178 1408 '8 ClO4-,60 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5208
2 0.4792

####################################################################### 
# 
# 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_L-GdAg5
_database_code_depnum_ccdc_archive 'CCDC 2250106'
loop_
_audit_author_name
_audit_author_address
'ShengRong He'
;Anhui university
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Ag5 Gd N6 O12 S6, 2[ClO4-], 15[H2O]'
_chemical_formula_sum            'C30 H90 Ag5 Cl2 Gd N6 O35 S6'
_chemical_formula_weight         2054.93
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   20.2194(5)
_cell_length_b                   20.2194(5)
_cell_length_c                   20.2194(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8266.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    300
_cell_measurement_temperature    120
_cell_measurement_theta_max      43.24
_cell_measurement_theta_min      7.59
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    17.069
_exptl_absorpt_correction_T_max  0.1572
_exptl_absorpt_correction_T_min  0.0336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 5 30 0.1063
-3 -5 -2 0.1023
30 11 -23 0.0801
-30 9 23 0.1112
2 -15 8 0.1535
-30 -5 -11 0.1486
4 10 7 0.1375
1 9 -30 0.1277
10 1 4 0.1394
-2 10 -7 0.1393
-13 -1 15 0.0891
30 -9 -13 0.1243

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12902
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.690
_diffrn_reflns_theta_min         4.891
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
 305 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                3520
_reflns_number_total             4951
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 1087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+22.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2102
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53169
 0.46831
2. Restrained distances
 S1-C2 = S2-C1
 1.85 with sigma of 0.01
 C7-C2 = C5-C2 = C4-C1 = C9-C1
 1.52 with sigma of 0.0001
 C8-C2 = C3-C1
 1.51 with sigma of 0.0001
 N1-C3
 1.48 with sigma of 0.01
 C8-C6 = C3-C10
 1.46 with sigma of 0.0001
 C7-C5
 2.45 with sigma of 0.01
 C9-C4
 2.45 with sigma of 0.01
 O2-C6 \\sim O1-C6 \\sim O4-C10 \\sim O3-C10
 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Gd1(0.166667) Gd2(0.166667)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C8(H8)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag -0.68682(17) -0.18682(17) -0.31318(17) 0.0805(13) Uani 1 3 d S TU P . .
Ag2 Ag -0.56103(17) -0.06103(17) -0.43897(17) 0.0816(13) Uani 1 3 d S TU P . .
Ag3 Ag -0.70857(19) -0.1224(3) -0.46448(19) 0.1133(9) Uani 1 1 d . U . . .
Gd1 Gd -0.8513(2) -0.1487(2) -0.6487(2) 0.0572(15) Uani 0.5 3 d S TU P . 2
Gd2 Gd -0.8977(2) -0.1023(2) -0.6023(2) 0.0721(19) Uani 0.5 3 d S TU P . 1
S1 S -0.7774(5) -0.1882(6) -0.3959(6) 0.104(3) Uani 1 1 d D U . . .
S2 S -0.6383(6) -0.0566(6) -0.5326(5) 0.105(3) Uani 1 1 d D U . . .
C1 C -0.6031(2) -0.1093(2) -0.5985(2) 0.107(6) Uani 1 1 d D U . . .
C2 C -0.8440(3) -0.1315(2) -0.37095(18) 0.108(6) Uani 1 1 d D U . . .
O1 O -0.8427(11) -0.1039(11) -0.5358(8) 0.106(6) Uani 1 1 d D U . . .
C3 C -0.64351(19) -0.1013(7) -0.6608(2) 0.100(7) Uani 1 1 d D U . . .
H3 H -0.625003 -0.135442 -0.691388 0.120 Uiso 1 1 calc R U . . .
N1 N -0.6387(12) -0.0387(10) -0.6991(11) 0.099(7) Uani 1 1 d D U . . .
H1A H -0.661966 -0.042715 -0.737446 0.119 Uiso 1 1 calc R U . . .
H1B H -0.595553 -0.030129 -0.708596 0.119 Uiso 1 1 calc R U . . .
H1C H -0.655701 -0.004820 -0.674786 0.119 Uiso 1 1 calc R U . . .
C4 C -0.5983(11) -0.1807(2) -0.5753(6) 0.111(11) Uani 1 1 d D U . . .
H4A H -0.558896 -0.186075 -0.547604 0.167 Uiso 1 1 calc R U . . .
H4B H -0.595238 -0.210010 -0.613716 0.167 Uiso 1 1 calc R U . . .
H4C H -0.637803 -0.191960 -0.549476 0.167 Uiso 1 1 calc R U . . .
C5 C -0.8198(6) -0.0656(2) -0.3440(5) 0.101(10) Uani 1 1 d D U . . .
H5A H -0.771600 -0.066802 -0.339428 0.151 Uiso 1 1 calc R U . . .
H5B H -0.840005 -0.057495 -0.300717 0.151 Uiso 1 1 calc R U . . .
H5C H -0.832300 -0.030147 -0.374589 0.151 Uiso 1 1 calc R U . . .
O2 O -0.864(2) -0.0200(8) -0.4785(15) 0.186(16) Uani 1 1 d D U . . .
C6 C -0.8689(8) -0.0801(4) -0.4860(3) 0.115(12) Uani 1 1 d D U . . .
C7 C -0.8625(8) -0.1734(4) -0.3113(3) 0.125(10) Uani 1 1 d D U . . .
H7A H -0.903431 -0.197600 -0.320585 0.187 Uiso 1 1 calc R U . . .
H7B H -0.869027 -0.144703 -0.272806 0.187 Uiso 1 1 calc R U . . .
H7C H -0.826832 -0.204938 -0.302061 0.187 Uiso 1 1 calc R U . . .
C8 C -0.8895(3) -0.1192(4) -0.4289(2) 0.098(6) Uani 1 1 d D U . . .
H8 H -0.931820 -0.100265 -0.411609 0.118 Uiso 1 1 calc R U . . .
O3 O -0.7546(8) -0.0765(8) -0.6569(10) 0.079(5) Uani 1 1 d D U . . .
C9 C -0.5331(2) -0.0873(7) -0.6148(9) 0.132(12) Uani 1 1 d D U . . .
H9A H -0.526525 -0.041783 -0.599514 0.197 Uiso 1 1 calc R U . . .
H9B H -0.526330 -0.089359 -0.662768 0.197 Uiso 1 1 calc R U . . .
H9C H -0.501397 -0.116530 -0.592736 0.197 Uiso 1 1 calc R U . . .
C10 C -0.7126(2) -0.1207(6) -0.6530(12) 0.079(6) Uani 1 1 d D U . . .
O4 O -0.7328(9) -0.1760(9) -0.6357(14) 0.105(7) Uani 1 1 d D U . . .
N2 N -0.9067(13) -0.1892(13) -0.4679(18) 0.117(10) Uani 1 1 d . U . . .
H2A H -0.934908 -0.180827 -0.502001 0.140 Uiso 1 1 calc R U . . .
H2B H -0.925955 -0.218030 -0.439253 0.140 Uiso 1 1 calc R U . . .
H2C H -0.868683 -0.207131 -0.484005 0.140 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
Ag1 Ag3 3.354(6) 8_454 ?
Ag1 Ag3 3.354(6) . ?
Ag1 Ag3 3.354(6) 11_444 ?
Ag1 S1 2.480(11) . ?
Ag1 S1 2.480(11) 8_454 ?
Ag1 S1 2.480(11) 11_444 ?
Ag2 Ag3 3.271(6) 8_454 ?
Ag2 Ag3 3.271(6) 11_444 ?
Ag2 Ag3 3.272(6) . ?
Ag2 S2 2.456(11) . ?
Ag2 S2 2.456(11) 11_444 ?
Ag2 S2 2.456(11) 8_454 ?
Ag3 S1 2.373(15) . ?
Ag3 S2 2.385(15) . ?
Gd1 O1 2.463(17) 10_453 ?
Gd1 O1 2.463(17) 7_344 ?
Gd1 O1 2.463(17) . ?
Gd1 O3 2.446(17) 7_344 ?
Gd1 O3 2.446(17) . ?
Gd1 O3 2.446(17) 10_453 ?
Gd1 O4 2.471(19) 7_344 ?
Gd1 O4 2.472(19) . ?
Gd1 O4 2.471(19) 10_453 ?
Gd2 O1 1.75(2) . ?
Gd2 O1 1.75(2) 10_453 ?
Gd2 O1 1.75(2) 7_344 ?
S1 C2 1.838(9) . ?
S2 C1 1.848(9) . ?
C1 C3 1.51000(15) . ?
C1 C4 1.52000(17) . ?
C1 C9 1.52000(15) . ?
C2 C5 1.52000(15) . ?
C2 C7 1.52000(15) . ?
C2 C8 1.51000(15) . ?
O1 C6 1.236(14) . ?
C3 H3 1.0000 . ?
C3 N1 1.489(13) . ?
C3 C10 1.46000(18) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O2 C6 1.228(15) . ?
C6 C8 1.46000(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 N2 1.66(3) . ?
O3 C10 1.234(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O4 1.242(14) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?

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
Ag3 Ag1 Ag3 79.40(16) 8_454 . ?
Ag3 Ag1 Ag3 79.40(16) 11_444 8_454 ?
Ag3 Ag1 Ag3 79.40(16) 11_444 . ?
S1 Ag1 Ag3 112.7(3) . 11_444 ?
S1 Ag1 Ag3 45.0(3) . . ?
S1 Ag1 Ag3 45.0(3) 8_454 8_454 ?
S1 Ag1 Ag3 45.0(3) 11_444 11_444 ?
S1 Ag1 Ag3 112.7(3) 11_444 8_454 ?
S1 Ag1 Ag3 114.2(3) . 8_454 ?
S1 Ag1 Ag3 114.2(3) 11_444 . ?
S1 Ag1 Ag3 114.2(3) 8_454 11_444 ?
S1 Ag1 Ag3 112.7(3) 8_454 . ?
S1 Ag1 S1 119.81(6) 11_444 . ?
S1 Ag1 S1 119.81(6) 8_454 . ?
S1 Ag1 S1 119.81(6) 11_444 8_454 ?
Ag3 Ag2 Ag3 81.83(17) 11_444 . ?
Ag3 Ag2 Ag3 81.83(17) 8_454 . ?
Ag3 Ag2 Ag3 81.83(17) 11_444 8_454 ?
S2 Ag2 Ag3 115.2(3) 11_444 . ?
S2 Ag2 Ag3 117.1(3) 8_454 . ?
S2 Ag2 Ag3 117.1(3) . 11_444 ?
S2 Ag2 Ag3 115.2(3) 8_454 11_444 ?
S2 Ag2 Ag3 46.6(3) 8_454 8_454 ?
S2 Ag2 Ag3 115.2(3) . 8_454 ?
S2 Ag2 Ag3 46.6(3) . . ?
S2 Ag2 Ag3 117.1(3) 11_444 8_454 ?
S2 Ag2 Ag3 46.6(3) 11_444 11_444 ?
S2 Ag2 S2 119.03(12) . 11_444 ?
S2 Ag2 S2 119.03(12) . 8_454 ?
S2 Ag2 S2 119.03(12) 11_444 8_454 ?
Ag2 Ag3 Ag1 83.34(7) . . ?
S1 Ag3 Ag1 47.6(3) . . ?
S1 Ag3 Ag2 130.9(3) . . ?
S1 Ag3 S2 179.3(3) . . ?
S2 Ag3 Ag1 131.7(3) . . ?
S2 Ag3 Ag2 48.4(3) . . ?
O1 Gd1 O1 75.5(8) 7_344 . ?
O1 Gd1 O1 75.5(8) 10_453 . ?
O1 Gd1 O1 75.5(8) 10_453 7_344 ?
O1 Gd1 O4 124.8(7) 10_453 . ?
O1 Gd1 O4 85.2(8) 7_344 7_344 ?
O1 Gd1 O4 147.5(8) 7_344 . ?
O1 Gd1 O4 147.5(8) 10_453 7_344 ?
O1 Gd1 O4 124.8(7) 7_344 10_453 ?
O1 Gd1 O4 124.8(7) . 7_344 ?
O1 Gd1 O4 147.5(8) . 10_453 ?
O1 Gd1 O4 85.2(8) 10_453 10_453 ?
O1 Gd1 O4 85.2(8) . . ?
O3 Gd1 O1 143.9(7) . 7_344 ?
O3 Gd1 O1 74.7(6) 7_344 . ?
O3 Gd1 O1 74.7(7) 10_453 7_344 ?
O3 Gd1 O1 77.7(7) . . ?
O3 Gd1 O1 74.7(6) . 10_453 ?
O3 Gd1 O1 143.9(7) 7_344 10_453 ?
O3 Gd1 O1 143.9(7) 10_453 . ?
O3 Gd1 O1 77.7(7) 10_453 10_453 ?
O3 Gd1 O1 77.7(7) 7_344 7_344 ?
O3 Gd1 O3 117.6(2) 10_453 7_344 ?
O3 Gd1 O3 117.6(2) 10_453 . ?
O3 Gd1 O3 117.6(2) . 7_344 ?
O3 Gd1 O4 50.7(6) 10_453 10_453 ?
O3 Gd1 O4 72.1(7) 10_453 7_344 ?
O3 Gd1 O4 130.4(8) . 7_344 ?
O3 Gd1 O4 72.1(7) . 10_453 ?
O3 Gd1 O4 130.4(8) 7_344 10_453 ?
O3 Gd1 O4 50.7(6) . . ?
O3 Gd1 O4 72.1(7) 7_344 . ?
O3 Gd1 O4 50.7(6) 7_344 7_344 ?
O3 Gd1 O4 130.4(8) 10_453 . ?
O4 Gd1 O4 84.9(10) 10_453 7_344 ?
O4 Gd1 O4 84.9(10) 10_453 . ?
O4 Gd1 O4 84.9(10) 7_344 . ?
O1 Gd2 O1 119.57(14) 7_344 . ?
O1 Gd2 O1 119.57(14) 7_344 10_453 ?
O1 Gd2 O1 119.57(14) 10_453 . ?
Ag3 S1 Ag1 87.4(4) . . ?
C2 S1 Ag1 110.5(5) . . ?
C2 S1 Ag3 103.9(6) . . ?
Ag3 S2 Ag2 85.0(4) . . ?
C1 S2 Ag2 106.8(5) . . ?
C1 S2 Ag3 108.9(6) . . ?
C3 C1 S2 109.3(6) . . ?
C3 C1 C4 113.2(9) . . ?
C3 C1 C9 106.9(7) . . ?
C4 C1 S2 110.5(7) . . ?
C9 C1 S2 110.2(8) . . ?
C9 C1 C4 106.6(7) . . ?
C5 C2 S1 114.1(7) . . ?
C5 C2 C7 106.4(5) . . ?
C7 C2 S1 92.9(7) . . ?
C8 C2 S1 109.7(5) . . ?
C8 C2 C5 109.2(6) . . ?
C8 C2 C7 123.9(7) . . ?
C6 O1 Gd1 150.3(16) . . ?
C6 O1 Gd2 110.3(15) . . ?
C1 C3 H3 103.9 . . ?
N1 C3 C1 119.4(11) . . ?
N1 C3 H3 103.9 . . ?
C10 C3 C1 113.5(9) . . ?
C10 C3 H3 103.9 . . ?
C10 C3 N1 110.3(11) . . ?
C3 N1 H1A 109.5 . . ?
C3 N1 H1B 109.5 . . ?
C3 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 C8 123.8(12) . . ?
O2 C6 O1 117(2) . . ?
O2 C6 C8 117.4(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8 108.3 . . ?
C2 C8 N2 110.8(11) . . ?
C6 C8 C2 122.0(6) . . ?
C6 C8 H8 108.3 . . ?
C6 C8 N2 98.3(13) . . ?
N2 C8 H8 108.3 . . ?
C10 O3 Gd1 96.5(10) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C3 117.2(12) . . ?
O3 C10 O4 116.4(13) . . ?
O4 C10 C3 125.9(12) . . ?
C10 O4 Gd1 95.0(10) . . ?
C8 N2 H2A 109.5 . . ?
C8 N2 H2B 109.5 . . ?
C8 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O2 0.91 2.01 2.77(4) 140.2 7_344 yes
N2 H2C O3 0.91 2.09 2.79(3) 132.6 7_344 yes

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
Ag1 S1 C2 C5 42.4(9) . . . . ?
Ag1 S1 C2 C7 -67.0(7) . . . . ?
Ag1 S1 C2 C8 165.3(5) . . . . ?
Ag2 S2 C1 C3 -172.3(5) . . . . ?
Ag2 S2 C1 C4 62.5(10) . . . . ?
Ag2 S2 C1 C9 -55.1(8) . . . . ?
Ag3 S1 C2 C5 -50.0(7) . . . . ?
Ag3 S1 C2 C7 -159.5(6) . . . . ?
Ag3 S1 C2 C8 72.8(6) . . . . ?
Ag3 S2 C1 C3 97.2(6) . . . . ?
Ag3 S2 C1 C4 -28.0(10) . . . . ?
Ag3 S2 C1 C9 -145.6(6) . . . . ?
Gd1 O1 C6 O2 -102(4) . . . . ?
Gd1 O1 C6 C8 94(3) . . . . ?
Gd1 O3 C10 C3 175.4(15) . . . . ?
Gd1 O3 C10 O4 -12(3) . . . . ?
Gd2 O1 C6 O2 -88(3) . . . . ?
Gd2 O1 C6 C8 108.3(16) . . . . ?
S1 C2 C8 C6 -70.5(9) . . . . ?
S1 C2 C8 N2 44.4(14) . . . . ?
S2 C1 C3 N1 72.1(13) . . . . ?
S2 C1 C3 C10 -60.7(12) . . . . ?
C1 C3 C10 O3 113(2) . . . . ?
C1 C3 C10 O4 -59(3) . . . . ?
O1 Gd2 O1 C6 -73(2) 7_344 . . . ?
O1 Gd2 O1 C6 93.9(16) 10_453 . . . ?
O1 C6 C8 C2 91.0(17) . . . . ?
O1 C6 C8 N2 -30(2) . . . . ?
C3 C10 O4 Gd1 -176.3(19) . . . . ?
N1 C3 C10 O3 -24(3) . . . . ?
N1 C3 C10 O4 164(3) . . . . ?
C4 C1 C3 N1 -164.3(14) . . . . ?
C4 C1 C3 C10 62.9(13) . . . . ?
C5 C2 C8 C6 55.2(10) . . . . ?
C5 C2 C8 N2 170.1(14) . . . . ?
O2 C6 C8 C2 -73(3) . . . . ?
O2 C6 C8 N2 166(3) . . . . ?
C7 C2 C8 C6 -178.2(8) . . . . ?
C7 C2 C8 N2 -63.3(14) . . . . ?
O3 C10 O4 Gd1 12(3) . . . . ?
C9 C1 C3 N1 -47.2(14) . . . . ?
C9 C1 C3 C10 180.0(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1218 electrons were 
found in a volume of 4177Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[ClO4-], 15[H2O] per Formula Unit 
which account for 1000 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.076 0.061 0.583 4177 1218 '8 ClO4-,60 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53169
2 0.46831

####################################################################### 
# 
# 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_L-TbAg5
_database_code_depnum_ccdc_archive 'CCDC 2250107'
loop_
_audit_author_name
_audit_author_address
'ShengRong He'
;Anhui university
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Ag5 N6 O12 S6 Tb1, 2[ClO4-], 11[H2O]'
_chemical_formula_sum            'C30 H82 Ag5 Cl2 N6 O31 S6 Tb'
_chemical_formula_weight         1984.54
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   20.241(2)
_cell_length_b                   20.241(2)
_cell_length_c                   20.241(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8293(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.15
_cell_measurement_theta_min      3.78
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    15.976
_exptl_absorpt_correction_T_max  0.1256
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 30 0.1684
-8 -30 -3 0.2861
22 29 -30 0.1289
-28 7 30 0.2163
17 -30 23 0.2427
-11 -6 -30 0.3169
3 4 -30 0.1788
-3 15 -7 0.2151
-30 -19 21 0.1647
19 -30 -14 0.2444

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11280
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.525
_diffrn_reflns_theta_min         3.783
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 262 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4122
_reflns_number_total             4916
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_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     192
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1612P)²+49.2595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2497
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47779
 0.37505 0.11272 0.03444
2. Restrained distances
 C4-C1 = C7-C4 = C8-C2 = C8-C6
 1.52 with sigma of 0.0001
 C4-C10 = C9-C8
 1.51 with sigma of 0.0001
 O2-C5 = O3-C5 = O1-C3 = O4-C3
 1.26 with sigma of 0.01
 C9-C5 = C3-C10
 1.46 with sigma of 0.0001
 N2-C9 = N1-C10
 1.48 with sigma of 0.01
 C10-C7
 2.65 with sigma of 0.01
 C9-C6
 2.48 with sigma of 0.01
 C1-C7
 2.45 with sigma of 0.01
 C2-C6
 2.45 with sigma of 0.01
 Tb2-C3
 2.95 with sigma of 0.01
 N2-C6
 2.92 with sigma of 0.01
 C1-C10
 2.48 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O2 \\sim O3 \\sim C5 \\sim N2 \\sim C9: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O1 \\sim C3 \\sim O4 \\sim Tb2 \\sim C10 \\sim N1 \\sim C4 \\sim C7 \\sim C1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(Tb2)=0.33333*(1-FVAR(2))
 Sof(Tb1)=0.33333*FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
6.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), N1(H1D,H1E,H1F), N2(H2D,H2E,H2F)
;
_atom_sites_solution_hydrogens   geom
_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
Ag1 Ag 0.56048(14) 0.56048(14) 0.56048(14) 0.0495(10) Uani 1 3 d S TU P . .
Ag2 Ag 0.68637(15) 0.68637(15) 0.68637(15) 0.0515(11) Uani 1 3 d S TU P . .
Ag3 Ag 0.6219(2) 0.53444(17) 0.70723(17) 0.0801(9) Uani 1 1 d . U . . .
Tb1 Tb 0.64922(17) 0.35078(17) 0.85078(17) 0.0330(18) Uani 0.536(13) 3 d S TU P
. 1
Tb2 Tb 0.6018(2) 0.3982(2) 0.8982(2) 0.045(2) Uani 0.464(13) 3 d DS TU P . 2
S1 S 0.5562(5) 0.4639(5) 0.6375(5) 0.071(2) Uani 1 1 d . U . . .
S2 S 0.6864(5) 0.6038(5) 0.7749(5) 0.072(2) Uani 1 1 d . U . . .
O1 O 0.5829(14) 0.5096(14) 0.8658(14) 0.103(7) Uani 1 1 d D U . . .
C1 C 0.5680(2) 0.6470(9) 0.8178(5) 0.098(8) Uani 1 1 d D U . . .
H1A H 0.571517 0.629152 0.772911 0.147 Uiso 1 1 calc R U . . .
H1B H 0.543631 0.688769 0.816719 0.147 Uiso 1 1 calc R U . . .
H1C H 0.544533 0.615304 0.845925 0.147 Uiso 1 1 calc R U . . .
O2 O 0.6784(8) 0.3592(11) 0.7338(10) 0.062(4) Uani 1 1 d D U . . .
C2 C 0.6774(2) 0.4220(7) 0.5935(8) 0.064(7) Uani 1 1 d D U . . .
H2A H 0.677666 0.445551 0.551196 0.096 Uiso 1 1 calc R U . . .
H2B H 0.706683 0.383509 0.590692 0.096 Uiso 1 1 calc R U . . .
H2C H 0.692899 0.451539 0.628547 0.096 Uiso 1 1 calc R U . . .
C3 C 0.6303(8) 0.5416(2) 0.8913(13) 0.104(6) Uani 1 1 d D U . . .
O3 O 0.5786(9) 0.3451(14) 0.7587(9) 0.069(5) Uani 1 1 d D U . . .
C4 C 0.6368(2) 0.65880(17) 0.8455(2) 0.114(6) Uani 1 1 d D U . . .
C5 C 0.6210(7) 0.3492(9) 0.7117(2) 0.068(4) Uani 1 1 d D U . . .
C6 C 0.5708(4) 0.3955(10) 0.5436(2) 0.099(9) Uani 1 1 d D U . . .
H6A H 0.573136 0.438430 0.521353 0.149 Uiso 1 1 calc R U . . .
H6B H 0.591135 0.361660 0.515566 0.149 Uiso 1 1 calc R U . . .
H6C H 0.524488 0.384020 0.551751 0.149 Uiso 1 1 calc R U . . .
C7 C 0.6435(14) 0.73285(18) 0.8560(11) 0.128(11) Uani 1 1 d D U . . .
H7A H 0.633213 0.756022 0.814778 0.191 Uiso 1 1 calc R U . . .
H7B H 0.612789 0.747065 0.890631 0.191 Uiso 1 1 calc R U . . .
H7C H 0.688865 0.743194 0.869453 0.191 Uiso 1 1 calc R U . . .
C8 C 0.6076(2) 0.3992(2) 0.6090(2) 0.081(6) Uani 1 1 d D U . . .
N1 N 0.7088(16) 0.617(2) 0.9429(19) 0.118(10) Uani 1 1 d D U . . .
H1D H 0.740856 0.639277 0.920419 0.141 Uiso 1 1 calc R U . . .
H1E H 0.723886 0.576395 0.954299 0.141 Uiso 1 1 calc R U . . .
H1F H 0.698135 0.640115 0.980119 0.141 Uiso 1 1 calc R U . . .
O4 O 0.6815(12) 0.5092(14) 0.9073(14) 0.100(6) Uani 1 1 d D U . . .
N2 N 0.5393(12) 0.2982(16) 0.6444(14) 0.083(8) Uani 1 1 d D U . . .
H2D H 0.524061 0.293682 0.602399 0.100 Uiso 1 1 calc R U . . .
H2E H 0.509845 0.321962 0.668642 0.100 Uiso 1 1 calc R U . . .
H2F H 0.544526 0.257507 0.662917 0.100 Uiso 1 1 calc R U . . .
C9 C 0.6041(7) 0.3331(2) 0.6434(2) 0.070(5) Uani 1 1 d D U . . .
H9 H 0.638547 0.303067 0.624693 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6497(6) 0.61042(18) 0.9008(3) 0.109(6) Uani 1 1 d D U . . .
H10 H 0.614887 0.624677 0.932744 0.130 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
Ag1 Ag3 3.263(5) 5 ?
Ag1 Ag3 3.263(5) 9 ?
Ag1 Ag3 3.263(5) . ?
Ag1 S1 2.502(9) . ?
Ag1 S1 2.502(9) 9 ?
Ag1 S1 2.502(9) 5 ?
Ag2 Ag3 3.367(5) 5 ?
Ag2 Ag3 3.367(5) . ?
Ag2 Ag3 3.367(5) 9 ?
Ag2 S2 2.449(9) 9 ?
Ag2 S2 2.449(9) 5 ?
Ag2 S2 2.449(9) . ?
Ag3 S1 2.407(14) . ?
Ag3 S2 2.356(13) . ?
Tb1 O2 2.45(2) 10_646 ?
Tb1 O2 2.45(2) . ?
Tb1 O2 2.45(2) 7_665 ?
Tb1 O3 2.35(2) 7_665 ?
Tb1 O3 2.35(2) 10_646 ?
Tb1 O3 2.35(2) . ?
Tb2 O1 2.38(3) 7_665 ?
Tb2 O1 2.38(3) 10_646 ?
Tb2 O1 2.38(3) . ?
Tb2 O4 2.77(3) . ?
Tb2 O4 2.77(3) 7_665 ?
Tb2 O4 2.77(3) 10_646 ?
S1 C8 1.770(11) . ?
S2 C4 2.070(12) . ?
O1 C3 1.267(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.5200(2) . ?
O2 C5 1.261(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C8 1.5200(2) . ?
C3 O4 1.269(13) . ?
C3 C10 1.4600(2) . ?
O3 C5 1.284(12) . ?
C4 C7 1.5200(3) . ?
C4 C10 1.5100(2) . ?
C5 C9 1.4600(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C8 1.5200(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5100(2) . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N1 H1F 0.9100 . ?
N1 C10 1.476(14) . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 H2F 0.9100 . ?
N2 C9 1.489(13) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?

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
Ag3 Ag1 Ag3 82.05(15) . 5 ?
Ag3 Ag1 Ag3 82.05(15) . 9 ?
Ag3 Ag1 Ag3 82.05(15) 5 9 ?
S1 Ag1 Ag3 115.5(3) 9 . ?
S1 Ag1 Ag3 115.5(3) . 5 ?
S1 Ag1 Ag3 117.9(3) . 9 ?
S1 Ag1 Ag3 115.5(3) 5 9 ?
S1 Ag1 Ag3 117.9(3) 5 . ?
S1 Ag1 Ag3 47.1(3) 5 5 ?
S1 Ag1 Ag3 117.9(3) 9 5 ?
S1 Ag1 Ag3 47.1(3) 9 9 ?
S1 Ag1 Ag3 47.1(3) . . ?
S1 Ag1 S1 118.79(12) 5 . ?
S1 Ag1 S1 118.79(12) 5 9 ?
S1 Ag1 S1 118.79(12) 9 . ?
Ag3 Ag2 Ag3 79.00(14) . 9 ?
Ag3 Ag2 Ag3 79.00(14) 5 9 ?
Ag3 Ag2 Ag3 79.00(14) . 5 ?
S2 Ag2 Ag3 44.4(3) . . ?
S2 Ag2 Ag3 44.4(3) 9 9 ?
S2 Ag2 Ag3 111.6(3) 5 . ?
S2 Ag2 Ag3 113.8(3) 9 . ?
S2 Ag2 Ag3 111.6(3) . 9 ?
S2 Ag2 Ag3 113.8(3) 5 9 ?
S2 Ag2 Ag3 44.4(3) 5 5 ?
S2 Ag2 Ag3 111.6(3) 9 5 ?
S2 Ag2 Ag3 113.8(3) . 5 ?
S2 Ag2 S2 119.92(3) 5 . ?
S2 Ag2 S2 119.92(3) 9 5 ?
S2 Ag2 S2 119.92(3) 9 . ?
Ag1 Ag3 Ag2 83.46(7) . . ?
S1 Ag3 Ag1 49.6(2) . . ?
S1 Ag3 Ag2 133.0(2) . . ?
S2 Ag3 Ag1 130.1(3) . . ?
S2 Ag3 Ag2 46.7(2) . . ?
S2 Ag3 S1 179.7(3) . . ?
O2 Tb1 O2 81.4(8) 10_646 7_665 ?
O2 Tb1 O2 81.4(8) . 7_665 ?
O2 Tb1 O2 81.4(8) . 10_646 ?
O3 Tb1 O2 129.2(7) . 7_665 ?
O3 Tb1 O2 51.9(4) 7_665 7_665 ?
O3 Tb1 O2 129.2(7) 10_646 . ?
O3 Tb1 O2 51.9(4) 10_646 10_646 ?
O3 Tb1 O2 73.7(8) 7_665 . ?
O3 Tb1 O2 51.9(4) . . ?
O3 Tb1 O2 129.2(7) 7_665 10_646 ?
O3 Tb1 O2 73.7(8) 10_646 7_665 ?
O3 Tb1 O2 73.7(8) . 10_646 ?
O3 Tb1 O3 118.2(3) 7_665 10_646 ?
O3 Tb1 O3 118.2(2) . 10_646 ?
O3 Tb1 O3 118.2(3) . 7_665 ?
O1 Tb2 O1 98.8(11) . 10_646 ?
O1 Tb2 O1 98.8(11) . 7_665 ?
O1 Tb2 O1 98.8(11) 7_665 10_646 ?
O1 Tb2 O4 69.3(7) . 10_646 ?
O1 Tb2 O4 69.3(7) 10_646 7_665 ?
O1 Tb2 O4 139.9(10) 10_646 . ?
O1 Tb2 O4 49.0(5) 7_665 7_665 ?
O1 Tb2 O4 49.0(5) 10_646 10_646 ?
O1 Tb2 O4 69.3(7) 7_665 . ?
O1 Tb2 O4 49.0(5) . . ?
O1 Tb2 O4 139.9(10) 7_665 10_646 ?
O1 Tb2 O4 139.9(10) . 7_665 ?
O4 Tb2 O4 117.2(3) 10_646 . ?
O4 Tb2 O4 117.2(3) 10_646 7_665 ?
O4 Tb2 O4 117.2(3) 7_665 . ?
Ag3 S1 Ag1 83.3(4) . . ?
C8 S1 Ag1 110.8(5) . . ?
C8 S1 Ag3 107.8(5) . . ?
Ag3 S2 Ag2 89.0(4) . . ?
C4 S2 Ag2 98.0(4) . . ?
C4 S2 Ag3 117.0(5) . . ?
C3 O1 Tb2 104.5(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C5 O2 Tb1 96.3(11) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C2 H2A 109.5 . . ?
C8 C2 H2B 109.5 . . ?
C8 C2 H2C 109.5 . . ?
O1 C3 O4 117(2) . . ?
O1 C3 C10 138.1(18) . . ?
O4 C3 C10 103.9(17) . . ?
C5 O3 Tb1 100.3(11) . . ?
C1 C4 S2 96.0(6) . . ?
C1 C4 C7 106.8(8) . . ?
C7 C4 S2 125.7(11) . . ?
C10 C4 S2 94.5(5) . . ?
C10 C4 C1 109.2(6) . . ?
C10 C4 C7 121.3(7) . . ?
O2 C5 O3 111.3(13) . . ?
O2 C5 C9 125.9(14) . . ?
O3 C5 C9 122.1(13) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 S1 112.9(7) . . ?
C6 C8 S1 91.9(8) . . ?
C6 C8 C2 106.9(6) . . ?
C9 C8 S1 118.6(6) . . ?
C9 C8 C2 114.1(8) . . ?
C9 C8 C6 109.6(7) . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
C10 N1 H1D 109.5 . . ?
C10 N1 H1E 109.5 . . ?
C10 N1 H1F 109.5 . . ?
C3 O4 Tb2 85.8(15) . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C9 N2 H2D 109.5 . . ?
C9 N2 H2E 109.5 . . ?
C9 N2 H2F 109.5 . . ?
C5 C9 C8 103.2(7) . . ?
C5 C9 N2 107.4(14) . . ?
C5 C9 H9 109.3 . . ?
C8 C9 H9 109.3 . . ?
N2 C9 C8 117.9(11) . . ?
N2 C9 H9 109.3 . . ?
C3 C10 C4 118.4(9) . . ?
C3 C10 N1 113(2) . . ?
C3 C10 H10 99.8 . . ?
C4 C10 H10 99.8 . . ?
N1 C10 C4 120.6(18) . . ?
N1 C10 H10 99.8 . . ?

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
Ag1 S1 C8 C2 51.5(9) . . . . ?
Ag1 S1 C8 C6 -57.7(7) . . . . ?
Ag1 S1 C8 C9 -171.3(6) . . . . ?
Ag3 S1 C8 C2 -37.9(7) . . . . ?
Ag3 S1 C8 C6 -147.1(6) . . . . ?
Ag3 S1 C8 C9 99.3(6) . . . . ?
Tb1 O2 C5 O3 5(2) . . . . ?
Tb1 O2 C5 C9 -165.7(14) . . . . ?
Tb1 O3 C5 O2 -5(2) . . . . ?
Tb1 O3 C5 C9 165.8(13) . . . . ?
Tb2 O1 C3 O4 20(4) . . . . ?
Tb2 O1 C3 C10 -171(3) . . . . ?
S1 C8 C9 C5 -58.6(12) . . . . ?
S1 C8 C9 N2 59.5(17) . . . . ?
S2 C4 C10 C3 -54.4(13) . . . . ?
S2 C4 C10 N1 91(2) . . . . ?
O1 C3 O4 Tb2 -17(3) . . . . ?
O1 C3 C10 C4 -39(4) . . . . ?
O1 C3 C10 N1 173(4) . . . . ?
C1 C4 C10 C3 43.6(14) . . . . ?
C1 C4 C10 N1 -171(2) . . . . ?
O2 C5 C9 C8 -79(2) . . . . ?
O2 C5 C9 N2 156(2) . . . . ?
C2 C8 C9 C5 78.1(12) . . . . ?
C2 C8 C9 N2 -163.7(18) . . . . ?
O3 C5 C9 C8 112(2) . . . . ?
O3 C5 C9 N2 -13(3) . . . . ?
C6 C8 C9 C5 -162.1(9) . . . . ?
C6 C8 C9 N2 -44.0(18) . . . . ?
C7 C4 C10 C3 168.4(16) . . . . ?
C7 C4 C10 N1 -46(3) . . . . ?
O4 C3 C10 C4 130(2) . . . . ?
O4 C3 C10 N1 -18(3) . . . . ?
C10 C3 O4 Tb2 171.0(16) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1739 electrons were 
found in a volume of 4364Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[ClO4-], 11[H2O] per Formula Unit 
which account for 840 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.031 -0.013 0.733 4364 1739 '8 ClO4-,44 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47779
2 0.37505
3 0.11272
4 0.03444

####################################################################### 
# 
# 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_D-EuAg5
_database_code_depnum_ccdc_archive 'CCDC 2250109'
loop_
_audit_author_name
_audit_author_address
'ShengRong He'
;Anhui university
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Ag5 Eu1 N6 O12 S6, 2[ClO4-], 24[H2O]'
_chemical_formula_sum            'C30 H108 Ag5 Cl2 Eu N6 O44 S6'
_chemical_formula_weight         2211.79
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   20.2305(7)
_cell_length_b                   20.2305(7)
_cell_length_c                   20.2305(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8279.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.23
_cell_measurement_theta_min      3.78
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    17.415
_exptl_absorpt_correction_T_max  0.1041
_exptl_absorpt_correction_T_min  0.0174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 10 0.1431
-19 -20 -30 0.1967
30 18 -7 0.1600
-30 29 7 0.1340
1 -15 3 0.1564
-30 -1 -21 0.1886
16 30 17 0.1791
3 -4 -30 0.1777
-8 30 -9 0.1471
-30 -17 14 0.1643
30 -23 -21 0.1103

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11713
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        64.931
_diffrn_reflns_theta_max         64.931
_diffrn_reflns_theta_min         3.784
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      '258 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                2748
_reflns_number_total             4451
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.003(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.020
_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)+(0.1243P)²+9.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C2
 2.45 with sigma of 0.0001
 C7-C4 = C3-C1
 1.42 with sigma of 0.0001
 S2-C5 = S1-C8
 1.85 with sigma of 0.01
 C8-C2 = C9-C8 = C5-C10 = C6-C5
 1.52 with sigma of 0.0001
 C8-C3 = C7-C5
 1.51 with sigma of 0.0001
 N1-C7 = N2-C3
 1.48 with sigma of 0.01
 O2-C4 = O1-C4 = O4-C1 = O3-C1
 1.28 with sigma of 0.01
 C10-C6
 2.45 with sigma of 0.0001
 C9-S1
 2.72 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O3 \\sim C1 \\sim O4 \\sim C3 \\sim Eu2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Others
 Sof(Eu2)=0.33333*(1-FVAR(2))
 Sof(Eu1)=0.33333*FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), N1(H1A,H1B,H1C), N2(H2D,H2E,H2F), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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 0.34692(9) 0.34692(9) 0.34692(9) 0.0548(10) Uani 0.876(8) 3 d S T P . 1
Ag1 Ag 0.18213(10) 0.31787(10) 0.68213(10) 0.0610(9) Uani 1 3 d S T P . .
Ag2 Ag 0.05717(10) 0.44283(10) 0.55717(10) 0.0595(8) Uani 1 3 d S T P . .
Ag3 Ag 0.20134(10) 0.37804(12) 0.52878(11) 0.0737(7) Uani 1 1 d . . . . .
S1 S 0.2691(3) 0.3126(3) 0.5983(3) 0.0672(17) Uani 1 1 d D . . . .
S2 S 0.1330(3) 0.4436(4) 0.4605(3) 0.0732(18) Uani 1 1 d D . . . .
O1 O 0.2250(9) 0.3148(8) 0.3523(10) 0.082(6) Uani 1 1 d D . . . .
O2 O 0.2478(8) 0.4204(8) 0.3377(9) 0.075(5) Uani 1 1 d D . . . .
C1 C 0.3612(7) 0.4141(4) 0.5079(3) 0.078(5) Uani 1 1 d D U . . .
O3 O 0.3561(13) 0.4765(7) 0.5154(10) 0.094(5) Uani 1 1 d D U . . .
C2 C 0.3191(4) 0.43017(17) 0.6483(4) 0.101(13) Uani 1 1 d D . . . .
H2A H 0.300890 0.456195 0.611684 0.152 Uiso 1 1 calc R U . . .
H2B H 0.356725 0.453673 0.667664 0.152 Uiso 1 1 calc R U . . .
H2C H 0.284925 0.423744 0.682038 0.152 Uiso 1 1 calc R U . . .
N1 N 0.1281(15) 0.4524(11) 0.3012(13) 0.099(9) Uani 1 1 d D . . . .
H1A H 0.147841 0.449478 0.260891 0.119 Uiso 1 1 calc R U . . .
H1B H 0.147426 0.485264 0.325037 0.119 Uiso 1 1 calc R U . . .
H1C H 0.084371 0.461380 0.295897 0.119 Uiso 1 1 calc R U . . .
N2 N 0.4046(13) 0.3090(10) 0.5339(16) 0.110(10) Uani 1 1 d D . . . .
H2D H 0.375832 0.295888 0.501945 0.132 Uiso 1 1 calc R U . . .
H2E H 0.405390 0.278437 0.566886 0.132 Uiso 1 1 calc R U . . .
H2F H 0.445773 0.313151 0.516292 0.132 Uiso 1 1 calc R U . . .
C3 C 0.3829(3) 0.3741(4) 0.56126(19) 0.082(6) Uani 1 1 d D U . . .
H3 H 0.424421 0.395621 0.577331 0.099 Uiso 1 1 calc R U . . .
C4 C 0.2041(2) 0.3744(7) 0.3448(12) 0.081(9) Uani 1 1 d D . . . .
C5 C 0.09385(15) 0.38812(19) 0.3986(2) 0.075(8) Uani 1 1 d D . . . .
C6 C 0.0901(3) 0.31868(18) 0.4271(4) 0.082(9) Uani 1 1 d D . . . .
H6A H 0.134394 0.299137 0.427881 0.122 Uiso 1 1 calc R U . . .
H6B H 0.060955 0.291506 0.399489 0.122 Uiso 1 1 calc R U . . .
H6C H 0.072447 0.320623 0.472137 0.122 Uiso 1 1 calc R U . . .
C7 C 0.13582(19) 0.3885(8) 0.3369(2) 0.077(8) Uani 1 1 d D . . . .
H7 H 0.117523 0.353437 0.307218 0.093 Uiso 1 1 calc R U . . .
C8 C 0.3418(3) 0.3633(2) 0.62260(16) 0.077(8) Uani 1 1 d D . . . .
C9 C 0.3744(3) 0.3272(2) 0.6798(3) 0.104(11) Uani 1 1 d D . . . .
H9A H 0.352056 0.338925 0.721176 0.157 Uiso 1 1 calc R U . . .
H9B H 0.421051 0.339904 0.682493 0.157 Uiso 1 1 calc R U . . .
H9C H 0.371081 0.279364 0.672718 0.157 Uiso 1 1 calc R U . . .
C10 C 0.02350(19) 0.4106(3) 0.3848(6) 0.102(12) Uani 1 1 d D . . . .
H10A H 0.020811 0.458778 0.389082 0.154 Uiso 1 1 calc R U . . .
H10B H -0.006608 0.389866 0.416593 0.154 Uiso 1 1 calc R U . . .
H10C H 0.010948 0.397648 0.339854 0.154 Uiso 1 1 calc R U . . .
Eu2 Eu 0.3981(7) 0.3981(7) 0.3981(7) 0.052(6) Uani 0.124(8) 3 d S TU P . 2
O4 O 0.3369(9) 0.3865(9) 0.4566(7) 0.073(4) Uani 1 1 d D 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 O1 2.55(2) 9 ?
Eu1 O1 2.55(2) 5 ?
Eu1 O1 2.55(2) . ?
Eu1 O2 2.502(18) 9 ?
Eu1 O2 2.503(18) . ?
Eu1 O2 2.502(18) 5 ?
Eu1 O4 2.367(14) 5 ?
Eu1 O4 2.367(14) 9 ?
Eu1 O4 2.367(14) . ?
Ag1 Ag3 3.355(3) . ?
Ag1 Ag3 3.355(3) 12_565 ?
Ag1 Ag3 3.355(3) 6_456 ?
Ag1 S1 2.446(6) . ?
Ag1 S1 2.446(6) 6_456 ?
Ag1 S1 2.446(6) 12_565 ?
Ag2 Ag3 3.249(3) 6_456 ?
Ag2 Ag3 3.249(3) . ?
Ag2 Ag3 3.249(3) 12_565 ?
Ag2 S2 2.485(7) . ?
Ag2 S2 2.485(7) 12_565 ?
Ag2 S2 2.485(7) 6_456 ?
Ag3 S1 2.369(7) . ?
Ag3 S2 2.362(8) . ?
S1 C8 1.858(7) . ?
S2 C5 1.858(7) . ?
O1 C4 1.285(12) . ?
O2 C4 1.291(12) . ?
C1 O3 1.275(12) . ?
C1 C3 1.42000(15) . ?
C1 O4 1.277(12) . ?
O3 Eu2 2.98(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C8 1.52000(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C7 1.489(13) . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 H2F 0.9100 . ?
N2 C3 1.493(13) . ?
C3 H3 1.0000 . ?
C3 C8 1.51000(15) . ?
C4 C7 1.42000(16) . ?
C5 C6 1.52000(16) . ?
C5 C7 1.51000(16) . ?
C5 C10 1.52000(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C8 C9 1.52000(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O1 Eu1 O1 78.8(7) 5 9 ?
O1 Eu1 O1 78.8(7) . 9 ?
O1 Eu1 O1 78.8(7) . 5 ?
O2 Eu1 O1 126.1(6) . 5 ?
O2 Eu1 O1 51.7(4) 9 9 ?
O2 Eu1 O1 72.5(6) 5 . ?
O2 Eu1 O1 72.5(6) . 9 ?
O2 Eu1 O1 51.7(4) 5 5 ?
O2 Eu1 O1 72.5(6) 9 5 ?
O2 Eu1 O1 126.1(6) 5 9 ?
O2 Eu1 O1 51.7(4) . . ?
O2 Eu1 O1 126.1(6) 9 . ?
O2 Eu1 O2 117.4(2) 9 . ?
O2 Eu1 O2 117.4(2) 5 . ?
O2 Eu1 O2 117.4(2) 9 5 ?
O4 Eu1 O1 124.6(6) 9 . ?
O4 Eu1 O1 87.9(6) . . ?
O4 Eu1 O1 87.9(6) 5 5 ?
O4 Eu1 O1 87.9(6) 9 9 ?
O4 Eu1 O1 150.4(6) . 9 ?
O4 Eu1 O1 150.4(6) 9 5 ?
O4 Eu1 O1 124.6(6) . 5 ?
O4 Eu1 O1 124.6(6) 5 9 ?
O4 Eu1 O1 150.4(6) 5 . ?
O4 Eu1 O2 145.8(6) . 9 ?
O4 Eu1 O2 145.8(6) 9 5 ?
O4 Eu1 O2 145.8(6) 5 . ?
O4 Eu1 O2 78.5(6) 5 5 ?
O4 Eu1 O2 73.0(6) . 5 ?
O4 Eu1 O2 78.5(6) 9 9 ?
O4 Eu1 O2 73.0(6) 9 . ?
O4 Eu1 O2 78.5(6) . . ?
O4 Eu1 O2 73.0(6) 5 9 ?
O4 Eu1 O4 78.0(6) 5 . ?
O4 Eu1 O4 78.0(6) 5 9 ?
O4 Eu1 O4 78.0(6) 9 . ?
Ag3 Ag1 Ag3 79.26(9) . 12_565 ?
Ag3 Ag1 Ag3 79.26(9) 6_456 12_565 ?
Ag3 Ag1 Ag3 79.26(9) . 6_456 ?
S1 Ag1 Ag3 114.14(17) 12_565 . ?
S1 Ag1 Ag3 112.44(19) . 12_565 ?
S1 Ag1 Ag3 112.44(19) 12_565 6_456 ?
S1 Ag1 Ag3 44.90(17) . . ?
S1 Ag1 Ag3 114.14(17) 6_456 12_565 ?
S1 Ag1 Ag3 44.91(17) 12_565 12_565 ?
S1 Ag1 Ag3 44.91(18) 6_456 6_456 ?
S1 Ag1 Ag3 112.44(19) 6_456 . ?
S1 Ag1 Ag3 114.14(17) . 6_456 ?
S1 Ag1 S1 119.84(3) . 6_456 ?
S1 Ag1 S1 119.84(3) . 12_565 ?
S1 Ag1 S1 119.84(3) 12_565 6_456 ?
Ag3 Ag2 Ag3 82.41(9) 12_565 6_456 ?
Ag3 Ag2 Ag3 82.40(9) . 12_565 ?
Ag3 Ag2 Ag3 82.41(9) . 6_456 ?
S2 Ag2 Ag3 117.15(18) 6_456 . ?
S2 Ag2 Ag3 46.31(18) 6_456 6_456 ?
S2 Ag2 Ag3 46.31(18) 12_565 12_565 ?
S2 Ag2 Ag3 46.31(18) . . ?
S2 Ag2 Ag3 117.15(18) . 12_565 ?
S2 Ag2 Ag3 115.59(19) 6_456 12_565 ?
S2 Ag2 Ag3 115.59(19) . 6_456 ?
S2 Ag2 Ag3 117.15(18) 12_565 6_456 ?
S2 Ag2 Ag3 115.59(19) 12_565 . ?
S2 Ag2 S2 118.98(7) . 12_565 ?
S2 Ag2 S2 118.98(7) . 6_456 ?
S2 Ag2 S2 118.98(7) 12_565 6_456 ?
Ag2 Ag3 Ag1 83.04(8) . . ?
S1 Ag3 Ag1 46.78(16) . . ?
S1 Ag3 Ag2 129.80(18) . . ?
S2 Ag3 Ag1 132.57(18) . . ?
S2 Ag3 Ag2 49.54(17) . . ?
S2 Ag3 S1 179.3(2) . . ?
Ag3 S1 Ag1 88.3(2) . . ?
C8 S1 Ag1 111.2(3) . . ?
C8 S1 Ag3 107.8(3) . . ?
Ag3 S2 Ag2 84.1(2) . . ?
C5 S2 Ag2 105.3(3) . . ?
C5 S2 Ag3 107.7(4) . . ?
C4 O1 Eu1 94.2(10) . . ?
C4 O2 Eu1 96.4(9) . . ?
O3 C1 C3 119.9(11) . . ?
O3 C1 O4 119.9(14) . . ?
O4 C1 C3 119.2(10) . . ?
C1 O3 Eu2 49.8(8) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C2 H2A 109.5 . . ?
C8 C2 H2B 109.5 . . ?
C8 C2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C3 N2 H2D 109.5 . . ?
C3 N2 H2E 109.5 . . ?
C3 N2 H2F 109.5 . . ?
C1 C3 N2 108.2(13) . . ?
C1 C3 H3 105.0 . . ?
C1 C3 C8 122.5(6) . . ?
N2 C3 H3 105.0 . . ?
N2 C3 C8 109.8(13) . . ?
C8 C3 H3 105.0 . . ?
O1 C4 O2 117.6(13) . . ?
O1 C4 C7 121.4(14) . . ?
O2 C4 C7 120.6(13) . . ?
C6 C5 S2 108.9(4) . . ?
C6 C5 C10 107.399(14) . . ?
C7 C5 S2 108.4(5) . . ?
C7 C5 C6 110.2(7) . . ?
C7 C5 C10 111.9(5) . . ?
C10 C5 S2 110.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C5 110.3(13) . . ?
N1 C7 H7 106.6 . . ?
C4 C7 N1 109.3(15) . . ?
C4 C7 C5 117.0(10) . . ?
C4 C7 H7 106.6 . . ?
C5 C7 H7 106.6 . . ?
C2 C8 S1 110.0(4) . . ?
C3 C8 S1 107.4(4) . . ?
C3 C8 C2 108.6(5) . . ?
C3 C8 C9 117.1(4) . . ?
C9 C8 S1 106.2(4) . . ?
C9 C8 C2 107.398(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 Eu2 O3 87.4(9) 5 . ?
O3 Eu2 O3 87.4(9) 9 . ?
O3 Eu2 O3 87.4(9) 9 5 ?
C1 O4 Eu1 151.2(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2F O3 0.91 1.84 2.70(4) 156.2 5 yes

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 O1 C4 O2 1(2) . . . . ?
Eu1 O1 C4 C7 173.6(18) . . . . ?
Eu1 O2 C4 O1 -1(2) . . . . ?
Eu1 O2 C4 C7 -173.7(17) . . . . ?
Ag1 S1 C8 C2 -45.2(5) . . . . ?
Ag1 S1 C8 C3 -163.2(4) . . . . ?
Ag1 S1 C8 C9 70.7(4) . . . . ?
Ag2 S2 C5 C6 -62.6(4) . . . . ?
Ag2 S2 C5 C7 177.5(5) . . . . ?
Ag2 S2 C5 C10 54.9(5) . . . . ?
Ag3 S1 C8 C2 50.1(4) . . . . ?
Ag3 S1 C8 C3 -68.0(4) . . . . ?
Ag3 S1 C8 C9 166.0(3) . . . . ?
Ag3 S2 C5 C6 26.0(4) . . . . ?
Ag3 S2 C5 C7 -93.9(6) . . . . ?
Ag3 S2 C5 C10 143.5(4) . . . . ?
S2 C5 C7 N1 -72.9(14) . . . . ?
S2 C5 C7 C4 52.8(14) . . . . ?
O1 C4 C7 N1 -156(2) . . . . ?
O1 C4 C7 C5 78(3) . . . . ?
O2 C4 C7 N1 17(3) . . . . ?
O2 C4 C7 C5 -109(2) . . . . ?
C1 C3 C8 S1 68.8(8) . . . . ?
C1 C3 C8 C2 -50.1(8) . . . . ?
C1 C3 C8 C9 -171.9(7) . . . . ?
O3 C1 C3 N2 -162(2) . . . . ?
O3 C1 C3 C8 68.5(19) . . . . ?
O3 C1 O4 Eu1 92(3) . . . . ?
N2 C3 C8 S1 -59.7(12) . . . . ?
N2 C3 C8 C2 -178.6(12) . . . . ?
N2 C3 C8 C9 59.6(12) . . . . ?
C3 C1 O3 Eu2 144.0(18) . . . . ?
C3 C1 O4 Eu1 -99(3) . . . . ?
C6 C5 C7 N1 168.0(14) . . . . ?
C6 C5 C7 C4 -66.3(13) . . . . ?
C10 C5 C7 N1 48.6(15) . . . . ?
C10 C5 C7 C4 174.2(11) . . . . ?
O4 C1 O3 Eu2 -47.4(13) . . . . ?
O4 C1 C3 N2 29.0(19) . . . . ?
O4 C1 C3 C8 -100.2(14) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1647 electrons were 
found in a volume of 3937Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[ClO4-], 24[H2O] per Formula Unit 
which account for 1360 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.019 -0.023 0.274 3937 1647 '8 ClO4-,96 H2O'

_platon_squeeze_void_probe_radius 1.20
_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_D-GdAg5
_database_code_depnum_ccdc_archive 'CCDC 2250108'
loop_
_audit_author_name
_audit_author_address
'ShengRong He'
;Anhui university
China
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Ag5 Gd N6 O12 S6, 2[ClO4-], 12[H2O]'
_chemical_formula_sum            'C30 H84 Ag5 Cl2 Gd N6 O32 S6'
_chemical_formula_weight         2000.89
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   20.354(5)
_cell_length_b                   20.354(5)
_cell_length_c                   20.354(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8432(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    120
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   0.388
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    16.689
_exptl_absorpt_correction_T_max  0.3227
_exptl_absorpt_correction_T_min  0.0788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3964
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 5 0.0341
-4 -30 -25 0.0610
-10 4 5 0.0321
-10 1 -3 0.0471
17 19 30 0.0714
1 5 -15 0.0453
30 2 5 0.0422
15 0 -8 0.0356

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1604
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10054
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.853
_diffrn_reflns_theta_min         3.761
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      '236 frames, detector distance = 50 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                2705
_reflns_number_total             4855
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.006(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      0.936
_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)+(0.1189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2171
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99602
 0.00398
2. Restrained distances
 C9-C10 = C9-C3 = C5-C4 = C5-C2
 1.522 with sigma of 0.0001
 C8-C5 = C9-C6
 1.51 with sigma of 0.0001
 C7-C6 = C8-C1
 1.49 with sigma of 0.0001
 O4-C7 = O3-C7 = O1-C1 = O2-C1
 1.28 with sigma of 0.01
 H10C-H2D
 2.05 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C6(H6), C8(H8)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), N2(H2D,
 H2E,H2F), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
Gd1 Gd 0.15036(8) 0.65036(8) 0.84964(8) 0.0407(7) Uani 1 3 d S T P . .
Ag1 Ag 0.05498(10) 0.44502(10) 0.55498(10) 0.0426(8) Uani 1 3 d S T P . .
Ag2 Ag 0.17889(10) 0.32111(10) 0.67889(10) 0.0430(8) Uani 1 3 d S T P . .
Ag3 Ag 0.11749(10) 0.47186(10) 0.69992(9) 0.0475(6) Uani 1 1 d . . . . .
S1 S 0.1832(3) 0.4042(3) 0.7678(3) 0.0461(17) Uani 1 1 d . . . . .
S2 S 0.0523(3) 0.5401(3) 0.6318(3) 0.0434(16) Uani 1 1 d . . . . .
O1 O 0.1102(8) 0.5430(6) 0.8390(8) 0.043(4) Uani 1 1 d D . . . .
O2 O 0.0216(6) 0.4867(8) 0.8573(11) 0.062(5) Uani 1 1 d D . . . .
O3 O 0.0771(7) 0.6603(9) 0.7522(7) 0.047(5) Uani 1 1 d D . . . .
O4 O 0.1834(7) 0.6433(9) 0.7309(8) 0.052(5) Uani 1 1 d D . . . .
N1 N 0.1856(13) 0.4623(13) 0.9033(12) 0.073(8) Uani 1 1 d . . . . .
H1A H 0.193043 0.499895 0.880215 0.087 Uiso 1 1 calc R U . . .
H1B H 0.218732 0.433312 0.895611 0.087 Uiso 1 1 calc R U . . .
H1C H 0.183919 0.471784 0.946975 0.087 Uiso 1 1 calc R U . . .
C1 C 0.0844(4) 0.4905(3) 0.8589(6) 0.046(7) Uani 1 1 d D . . . .
C2 C 0.1703(4) 0.3221(3) 0.8670(5) 0.067(9) Uani 1 1 d D . . . .
H2A H 0.164970 0.281831 0.841117 0.100 Uiso 1 1 calc R U . . .
H2B H 0.153960 0.314603 0.911733 0.100 Uiso 1 1 calc R U . . .
H2C H 0.216879 0.334013 0.868764 0.100 Uiso 1 1 calc R U . . .
C3 C 0.1793(2) 0.5771(6) 0.5917(13) 0.059(8) Uani 1 1 d D . . . .
H3A H 0.199167 0.574315 0.635442 0.088 Uiso 1 1 calc R U . . .
H3B H 0.205586 0.606412 0.563954 0.088 Uiso 1 1 calc R U . . .
H3C H 0.177777 0.533296 0.571867 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0646(2) 0.3523(6) 0.8133(6) 0.043(6) Uani 1 1 d D . . . .
H4A H 0.039093 0.388579 0.794576 0.064 Uiso 1 1 calc R U . . .
H4B H 0.041074 0.334071 0.851204 0.064 Uiso 1 1 calc R U . . .
H4C H 0.070470 0.317958 0.780084 0.064 Uiso 1 1 calc R U . . .
N2 N 0.0419(13) 0.7003(11) 0.6379(11) 0.061(7) Uani 1 1 d . . . . .
H2D H 0.028345 0.703680 0.595445 0.073 Uiso 1 1 calc DR U . . .
H2E H 0.046341 0.741216 0.655423 0.073 Uiso 1 1 calc R U . . .
H2F H 0.011623 0.677272 0.661424 0.073 Uiso 1 1 calc R U . . .
C5 C 0.1315(2) 0.37750(19) 0.8353(3) 0.047(7) Uani 1 1 d D . . . .
C6 C 0.1078(8) 0.6648(2) 0.64040(19) 0.043(6) Uani 1 1 d D . . . .
H6 H 0.141560 0.695871 0.622925 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1240(7) 0.6529(9) 0.7108(2) 0.054(7) Uani 1 1 d D . . . .
C8 C 0.1241(4) 0.4339(2) 0.8829(3) 0.052(7) Uani 1 1 d D . . . .
H8 H 0.101904 0.416369 0.923112 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1098(2) 0.6042(2) 0.5976(2) 0.051(7) Uani 1 1 d D . . . .
C10 C 0.0850(6) 0.6223(8) 0.5294(2) 0.075(10) Uani 1 1 d D . . . .
H10A H 0.096864 0.587571 0.498277 0.113 Uiso 1 1 calc R U . . .
H10B H 0.105017 0.663838 0.515559 0.113 Uiso 1 1 calc R U . . .
H10C H 0.037100 0.627173 0.530554 0.113 Uiso 1 1 calc DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.342(13) . ?
Gd1 O1 2.342(13) 11_466 ?
Gd1 O1 2.342(12) 8_656 ?
Gd1 O3 2.490(15) 11_466 ?
Gd1 O3 2.490(15) . ?
Gd1 O3 2.490(15) 8_656 ?
Gd1 O4 2.512(17) . ?
Gd1 O4 2.512(18) 8_656 ?
Gd1 O4 2.512(17) 11_466 ?
Ag1 Ag3 3.259(3) 6_456 ?
Ag1 Ag3 3.259(3) 12_565 ?
Ag1 Ag3 3.259(3) . ?
Ag1 S2 2.489(6) . ?
Ag1 S2 2.488(6) 6_456 ?
Ag1 S2 2.488(6) 12_565 ?
Ag2 Ag3 3.341(3) 6_456 ?
Ag2 Ag3 3.341(3) 12_565 ?
Ag2 Ag3 3.341(3) . ?
Ag2 S1 2.479(6) 6_456 ?
Ag2 S1 2.479(6) . ?
Ag2 S1 2.479(6) 12_565 ?
Ag3 S1 2.366(7) . ?
Ag3 S2 2.368(7) . ?
S1 C5 1.814(8) . ?
S2 C9 1.886(8) . ?
O1 C1 1.258(11) . ?
O2 C1 1.282(12) . ?
O3 C7 1.281(12) . ?
O4 C7 1.292(12) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C8 1.44(3) . ?
C1 C8 1.4900(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C5 1.5220(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C9 1.5220(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.5220(4) . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 H2F 0.9100 . ?
N2 C6 1.52(3) . ?
C5 C8 1.5100(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.4900(4) . ?
C6 C9 1.5100(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.5220(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O1 Gd1 O1 78.1(6) . 11_466 ?
O1 Gd1 O1 78.1(6) . 8_656 ?
O1 Gd1 O1 78.1(6) 11_466 8_656 ?
O1 Gd1 O3 145.8(5) 11_466 8_656 ?
O1 Gd1 O3 145.8(5) . 11_466 ?
O1 Gd1 O3 78.1(6) 11_466 11_466 ?
O1 Gd1 O3 78.1(6) . . ?
O1 Gd1 O3 73.3(5) . 8_656 ?
O1 Gd1 O3 145.8(5) 8_656 . ?
O1 Gd1 O3 73.3(5) 8_656 11_466 ?
O1 Gd1 O3 78.1(6) 8_656 8_656 ?
O1 Gd1 O3 73.3(5) 11_466 . ?
O1 Gd1 O4 148.5(5) 11_466 8_656 ?
O1 Gd1 O4 87.2(6) . . ?
O1 Gd1 O4 87.2(6) 11_466 11_466 ?
O1 Gd1 O4 126.2(5) 8_656 11_466 ?
O1 Gd1 O4 148.5(5) . 11_466 ?
O1 Gd1 O4 126.2(5) 11_466 . ?
O1 Gd1 O4 126.2(5) . 8_656 ?
O1 Gd1 O4 87.2(6) 8_656 8_656 ?
O1 Gd1 O4 148.5(5) 8_656 . ?
O3 Gd1 O3 117.4(2) 8_656 11_466 ?
O3 Gd1 O3 117.4(2) . 8_656 ?
O3 Gd1 O3 117.4(2) . 11_466 ?
O3 Gd1 O4 53.0(4) 11_466 11_466 ?
O3 Gd1 O4 71.0(6) . 11_466 ?
O3 Gd1 O4 126.8(6) 11_466 . ?
O3 Gd1 O4 53.0(4) . . ?
O3 Gd1 O4 126.8(6) 8_656 11_466 ?
O3 Gd1 O4 126.8(6) . 8_656 ?
O3 Gd1 O4 53.0(4) 8_656 8_656 ?
O3 Gd1 O4 71.0(6) 8_656 . ?
O3 Gd1 O4 71.0(6) 11_466 8_656 ?
O4 Gd1 O4 79.2(6) 8_656 11_466 ?
O4 Gd1 O4 79.2(6) 8_656 . ?
O4 Gd1 O4 79.2(6) 11_466 . ?
Ag3 Ag1 Ag3 82.17(9) . 12_565 ?
Ag3 Ag1 Ag3 82.17(9) 12_565 6_456 ?
Ag3 Ag1 Ag3 82.17(9) . 6_456 ?
S2 Ag1 Ag3 115.37(17) 12_565 . ?
S2 Ag1 Ag3 46.30(16) 6_456 6_456 ?
S2 Ag1 Ag3 117.05(17) 6_456 . ?
S2 Ag1 Ag3 117.05(17) 12_565 6_456 ?
S2 Ag1 Ag3 46.30(16) . . ?
S2 Ag1 Ag3 115.37(17) . 6_456 ?
S2 Ag1 Ag3 46.30(16) 12_565 12_565 ?
S2 Ag1 Ag3 115.37(17) 6_456 12_565 ?
S2 Ag1 Ag3 117.05(17) . 12_565 ?
S2 Ag1 S2 119.04(6) 12_565 . ?
S2 Ag1 S2 119.04(6) 6_456 . ?
S2 Ag1 S2 119.04(6) 12_565 6_456 ?
Ag3 Ag2 Ag3 79.74(8) 12_565 6_456 ?
Ag3 Ag2 Ag3 79.74(8) . 12_565 ?
Ag3 Ag2 Ag3 79.74(8) . 6_456 ?
S1 Ag2 Ag3 113.16(18) 6_456 . ?
S1 Ag2 Ag3 114.25(18) . 6_456 ?
S1 Ag2 Ag3 45.01(17) 12_565 12_565 ?
S1 Ag2 Ag3 45.01(17) . . ?
S1 Ag2 Ag3 113.16(18) . 12_565 ?
S1 Ag2 Ag3 114.25(18) 6_456 12_565 ?
S1 Ag2 Ag3 114.25(18) 12_565 . ?
S1 Ag2 Ag3 45.01(17) 6_456 6_456 ?
S1 Ag2 Ag3 113.16(18) 12_565 6_456 ?
S1 Ag2 S1 119.77(3) 12_565 6_456 ?
S1 Ag2 S1 119.77(3) . 12_565 ?
S1 Ag2 S1 119.77(3) . 6_456 ?
Ag1 Ag3 Ag2 82.89(8) . . ?
S1 Ag3 Ag1 130.71(18) . . ?
S1 Ag3 Ag2 47.84(16) . . ?
S1 Ag3 S2 179.6(3) . . ?
S2 Ag3 Ag1 49.44(16) . . ?
S2 Ag3 Ag2 132.31(17) . . ?
Ag3 S1 Ag2 87.2(2) . . ?
C5 S1 Ag2 109.1(3) . . ?
C5 S1 Ag3 106.7(3) . . ?
Ag3 S2 Ag1 84.3(2) . . ?
C9 S2 Ag1 107.0(3) . . ?
C9 S2 Ag3 105.9(3) . . ?
C1 O1 Gd1 155.2(13) . . ?
C7 O3 Gd1 93.9(8) . . ?
C7 O4 Gd1 92.6(9) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
C8 N1 H1C 109.5 . . ?
O1 C1 O2 117.4(11) . . ?
O1 C1 C8 122.5(10) . . ?
O2 C1 C8 120.1(10) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C3 H3A 109.5 . . ?
C9 C3 H3B 109.5 . . ?
C9 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C6 N2 H2D 109.5 . . ?
C6 N2 H2E 109.5 . . ?
C6 N2 H2F 109.5 . . ?
C2 C5 S1 104.0(5) . . ?
C4 C5 S1 113.5(6) . . ?
C4 C5 C2 109.8(7) . . ?
C8 C5 S1 108.4(4) . . ?
C8 C5 C2 110.0(5) . . ?
C8 C5 C4 110.8(6) . . ?
N2 C6 H6 107.0 . . ?
C7 C6 N2 107.7(11) . . ?
C7 C6 H6 107.0 . . ?
C7 C6 C9 114.6(7) . . ?
C9 C6 N2 113.1(12) . . ?
C9 C6 H6 107.0 . . ?
O3 C7 O4 120.4(11) . . ?
O3 C7 C6 116.6(11) . . ?
O4 C7 C6 122.5(13) . . ?
N1 C8 C1 104.7(12) . . ?
N1 C8 C5 113.8(12) . . ?
N1 C8 H8 107.4 . . ?
C1 C8 C5 115.6(5) . . ?
C1 C8 H8 107.4 . . ?
C5 C8 H8 107.4 . . ?
C3 C9 S2 110.8(7) . . ?
C6 C9 S2 109.6(6) . . ?
C6 C9 C3 111.5(9) . . ?
C6 C9 C10 108.6(6) . . ?
C10 C9 S2 107.4(7) . . ?
C10 C9 C3 108.9(11) . . ?
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 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O3 0.91 2.10 2.96(3) 157.1 8_656 yes
N1 H1C O2 0.91 1.88 2.69(3) 146.1 8_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 O2 88(3) . . . . ?
Gd1 O1 C1 C8 -92(3) . . . . ?
Gd1 O3 C7 O4 1(2) . . . . ?
Gd1 O3 C7 C6 -171.1(13) . . . . ?
Gd1 O4 C7 O3 -1(2) . . . . ?
Gd1 O4 C7 C6 170.6(14) . . . . ?
Ag1 S2 C9 C3 -59.4(10) . . . . ?
Ag1 S2 C9 C6 177.1(5) . . . . ?
Ag1 S2 C9 C10 59.4(6) . . . . ?
Ag2 S1 C5 C2 73.8(5) . . . . ?
Ag2 S1 C5 C4 -45.6(6) . . . . ?
Ag2 S1 C5 C8 -169.2(4) . . . . ?
Ag3 S1 C5 C2 166.6(4) . . . . ?
Ag3 S1 C5 C4 47.2(6) . . . . ?
Ag3 S1 C5 C8 -76.4(4) . . . . ?
Ag3 S2 C9 C3 29.4(10) . . . . ?
Ag3 S2 C9 C6 -94.1(5) . . . . ?
Ag3 S2 C9 C10 148.1(6) . . . . ?
S1 C5 C8 N1 -51.9(12) . . . . ?
S1 C5 C8 C1 69.3(8) . . . . ?
O1 C1 C8 N1 23.5(18) . . . . ?
O1 C1 C8 C5 -102.5(13) . . . . ?
O2 C1 C8 N1 -157.3(17) . . . . ?
O2 C1 C8 C5 76.6(16) . . . . ?
C2 C5 C8 N1 61.2(13) . . . . ?
C2 C5 C8 C1 -177.5(7) . . . . ?
C4 C5 C8 N1 -177.1(13) . . . . ?
C4 C5 C8 C1 -55.9(9) . . . . ?
N2 C6 C7 O3 14(2) . . . . ?
N2 C6 C7 O4 -157.4(19) . . . . ?
N2 C6 C9 S2 -67.2(11) . . . . ?
N2 C6 C9 C3 169.8(14) . . . . ?
N2 C6 C9 C10 49.8(13) . . . . ?
C7 C6 C9 S2 56.8(12) . . . . ?
C7 C6 C9 C3 -66.3(15) . . . . ?
C7 C6 C9 C10 173.7(11) . . . . ?
C9 C6 C7 O3 -112.4(17) . . . . ?
C9 C6 C7 O4 76(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1656 electrons were 
found in a volume of 4455Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[ClO4-], 12[H2O] per Formula Unit 
which account for 880 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 -0.003 0.245 4455 1656 '8 ClO4-,48 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99602
2 0.00398

