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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TUS8
_database_code_depnum_ccdc_archive 'CCDC 2475858'
loop_
_audit_author_name
_audit_author_address
'Saikat Das'
;Tohoku University
Japan
;
_audit_update_record             
;
2025-07-25 deposited with the CCDC.	2025-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C2.526 H3.474 Ag0.632 F0.947 N0.421 O0.842 S0.421, 0.105[CHCl3]'
_chemical_formula_sum            
'C2.64 H3.58 Ag0.63 Cl0.32 F0.95 N0.42 O0.84 S0.42'
_chemical_formula_weight         165.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6239(4)
_cell_length_b                   15.4931(6)
_cell_length_c                   28.1103(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.4300(10)
_cell_angle_gamma                90
_cell_volume                     4550.4(3)
_cell_formula_units_Z            38
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0983 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.8500.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53769
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6977
_reflns_number_total             9257
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.047
_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)+(0.0669P)²+15.0390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C017(H017), C01C(H01S), C01D(H01T), C01E(H01U), C01G(H01V), C01K(H01Z)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C011(H01A,H01B,H01C), C015(H01D,
 H01E,H01F), C016(H01G,H01H,H01I), C019(H01J,H01K,H01L), C01A(H01M,H01N,H01O),
 C01B(H01P,H01Q,H01R), C01I(H01W,H01X,H01Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.71845(5) 0.43205(3) 0.56374(2) 0.02387(14) Uani 1 1 d . . . . .
Ag02 Ag 0.53142(5) 0.70280(3) 0.57070(2) 0.02371(14) Uani 1 1 d . . . . .
Ag03 Ag 0.68122(5) 0.60858(4) 0.51395(2) 0.02404(14) Uani 1 1 d . . . . .
Ag04 Ag 0.64726(5) 0.44354(3) 0.45675(2) 0.02420(14) Uani 1 1 d . . . . .
Ag05 Ag 0.53166(6) 0.48989(4) 0.63893(2) 0.03234(16) Uani 1 1 d . . . . .
Ag06 Ag 0.47476(6) 0.78916(4) 0.92229(2) 0.03305(16) Uani 1 1 d . . . . .
S007 S 0.68083(17) 0.57396(11) 0.59962(6) 0.0222(4) Uani 1 1 d . . . . .
S008 S 0.64320(16) 0.31354(11) 0.50564(6) 0.0219(4) Uani 1 1 d . . . . .
S009 S 0.63436(17) 0.59208(11) 0.42557(6) 0.0219(4) Uani 1 1 d . . . . .
S00A S 0.30108(19) 0.47790(13) 0.81219(7) 0.0303(4) Uani 1 1 d . . . . .
F00C F 0.3758(4) 0.7142(3) 0.73086(16) 0.0360(11) Uani 1 1 d . . . . .
F00D F 0.2020(4) 0.6575(3) 0.69428(17) 0.0389(11) Uani 1 1 d . . . . .
F00E F 0.2407(5) 0.7917(3) 0.68145(18) 0.0411(12) Uani 1 1 d . . . . .
O00F O 0.7874(5) 0.7486(3) 0.5238(2) 0.0318(12) Uani 1 1 d . . . . .
O00G O 0.8698(5) 0.3679(3) 0.62523(19) 0.0290(11) Uani 1 1 d . . . . .
O00H O 0.6329(5) 0.8276(3) 0.5480(2) 0.0291(12) Uani 1 1 d . . . . .
O00J O 0.3386(5) 0.6137(3) 0.63012(19) 0.0325(12) Uani 1 1 d . . . . .
O00K O 0.4391(5) 0.7433(3) 0.63687(19) 0.0292(12) Uani 1 1 d . . . . .
O00L O 0.2756(6) 0.3987(4) 0.8326(2) 0.0389(14) Uani 1 1 d . . . . .
O00M O 0.6960(5) 0.3221(4) 0.6544(2) 0.0345(13) Uani 1 1 d . . . . .
O00O O 0.2081(5) 0.5325(4) 0.7848(2) 0.0368(13) Uani 1 1 d . . . . .
N00P N 0.5052(6) 0.4685(4) 0.7143(2) 0.0265(13) Uani 1 1 d . . . . .
F00Q F 0.9024(7) 0.8950(4) 0.5077(3) 0.084(2) Uani 1 1 d . . . . .
N00R N 0.3810(6) 0.5382(4) 0.8573(2) 0.0279(14) Uani 1 1 d . . . . .
N00S N 0.4590(6) 0.6512(4) 0.8978(2) 0.0305(14) Uani 1 1 d . . . . .
F00T F 0.8580(6) 0.2242(5) 0.7167(3) 0.082(2) Uani 1 1 d . . . . .
C00U C 0.7756(7) 0.2355(5) 0.4977(3) 0.0267(16) Uani 1 1 d . . . . .
N00V N 0.4105(6) 0.4602(4) 0.7769(2) 0.0291(14) Uani 1 1 d . . . . .
F00W F 0.7523(6) 0.9675(4) 0.5228(4) 0.103(3) Uani 1 1 d . . . . .
C00X C 0.8118(7) 0.3305(5) 0.6549(3) 0.0280(16) Uani 1 1 d . . . . .
C00Y C 0.8408(7) 0.2059(5) 0.5480(3) 0.0298(17) Uani 1 1 d . . . . .
H00A H 0.880425 0.255610 0.566424 0.045 Uiso 1 1 calc R U . . .
H00B H 0.906663 0.163072 0.544881 0.045 Uiso 1 1 calc R U . . .
H00C H 0.777037 0.180057 0.564857 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.7925(8) 0.5826(6) 0.3575(3) 0.0356(19) Uani 1 1 d . . . . .
H00D H 0.785338 0.519594 0.358975 0.053 Uiso 1 1 calc R U . . .
H00E H 0.872609 0.597913 0.346903 0.053 Uiso 1 1 calc R U . . .
H00F H 0.719967 0.605653 0.334480 0.053 Uiso 1 1 calc R U . . .
C010 C 0.7921(7) 0.6206(5) 0.4074(3) 0.0276(16) Uani 1 1 d . . . . .
C011 C 0.8647(7) 0.2807(5) 0.4706(3) 0.0319(18) Uani 1 1 d . . . . .
H01A H 0.818126 0.297982 0.438680 0.048 Uiso 1 1 calc R U . . .
H01B H 0.934804 0.241756 0.466662 0.048 Uiso 1 1 calc R U . . .
H01C H 0.899791 0.332095 0.488610 0.048 Uiso 1 1 calc R U . . .
C012 C 0.3638(7) 0.6864(5) 0.6470(3) 0.0261(16) Uani 1 1 d . . . . .
C013 C 0.7381(7) 0.8168(5) 0.5358(3) 0.0263(16) Uani 1 1 d . . . . .
C014 C 0.2924(7) 0.7126(5) 0.6887(3) 0.0292(17) Uani 1 1 d . . . . .
C015 C 0.8006(8) 0.7196(5) 0.4063(3) 0.0337(18) Uani 1 1 d . . . . .
H01D H 0.726794 0.742632 0.383826 0.051 Uiso 1 1 calc R U . . .
H01E H 0.879677 0.736739 0.395479 0.051 Uiso 1 1 calc R U . . .
H01F H 0.800696 0.742564 0.438747 0.051 Uiso 1 1 calc R U . . .
C016 C 0.8968(7) 0.5800(6) 0.4436(3) 0.0345(19) Uani 1 1 d . . . . .
H01G H 0.894529 0.603256 0.475870 0.052 Uiso 1 1 calc R U . . .
H01H H 0.979955 0.592862 0.434810 0.052 Uiso 1 1 calc R U . . .
H01I H 0.884222 0.517326 0.443806 0.052 Uiso 1 1 calc R U . . .
C017 C 0.4142(7) 0.5022(5) 0.7343(3) 0.0288(17) Uani 1 1 d . . . . .
H017 H 0.359620 0.548265 0.721300 0.035 Uiso 1 1 calc R U . . .
C C 0.8309(7) 0.6145(5) 0.6404(3) 0.0297(17) Uani 1 1 d . . . . .
C019 C 0.7110(8) 0.1586(5) 0.4693(3) 0.0341(18) Uani 1 1 d . . . . .
H01J H 0.655709 0.129111 0.488506 0.051 Uiso 1 1 calc R U . . .
H01K H 0.776471 0.118489 0.462243 0.051 Uiso 1 1 calc R U . . .
H01L H 0.659356 0.178986 0.438920 0.051 Uiso 1 1 calc R U . . .
C01A C 0.9376(7) 0.6080(7) 0.6128(3) 0.045(2) Uani 1 1 d . . . . .
H01M H 0.942580 0.548820 0.600923 0.067 Uiso 1 1 calc R U . . .
H01N H 1.018469 0.622996 0.633937 0.067 Uiso 1 1 calc R U . . .
H01O H 0.922095 0.647866 0.585271 0.067 Uiso 1 1 calc R U . . .
C01B C 0.8547(9) 0.5582(6) 0.6858(3) 0.042(2) Uani 1 1 d . . . . .
H01P H 0.776988 0.556185 0.699967 0.063 Uiso 1 1 calc R U . . .
H01Q H 0.925056 0.582573 0.709294 0.063 Uiso 1 1 calc R U . . .
H01R H 0.877212 0.499609 0.677142 0.063 Uiso 1 1 calc R U . . .
C01C C 0.3945(8) 0.6258(5) 0.8569(3) 0.0309(17) Uani 1 1 d . . . . .
H01S H 0.361519 0.662480 0.830497 0.037 Uiso 1 1 calc R U . . .
C01D C 0.4900(8) 0.5783(6) 0.9264(3) 0.039(2) Uani 1 1 d . . . . .
H01T H 0.537661 0.578365 0.958389 0.046 Uiso 1 1 calc R U . . .
C01E C 0.4420(8) 0.5077(5) 0.9016(3) 0.0342(18) Uani 1 1 d . . . . .
H01U H 0.448665 0.449520 0.912401 0.041 Uiso 1 1 calc R U . . .
C01F C 0.8198(8) 0.8986(5) 0.5355(3) 0.0349(19) Uani 1 1 d . . . . .
C01G C 0.5586(9) 0.4039(6) 0.7442(3) 0.038(2) Uani 1 1 d . . . . .
H01V H 0.627170 0.368522 0.738329 0.046 Uiso 1 1 calc R U . . .
F01H F 0.8824(11) 0.9147(7) 0.5783(3) 0.147(5) Uani 1 1 d . . . . .
C01I C 0.8059(9) 0.7070(5) 0.6536(3) 0.044(2) Uani 1 1 d . . . . .
H01W H 0.791434 0.742559 0.624326 0.066 Uiso 1 1 calc R U . . .
H01X H 0.880172 0.729111 0.676204 0.066 Uiso 1 1 calc R U . . .
H01Y H 0.730117 0.709129 0.668938 0.066 Uiso 1 1 calc R U . . .
C01J C 0.9014(8) 0.2895(6) 0.6980(4) 0.042(2) Uani 1 1 d . . . . .
C01K C 0.5019(9) 0.3964(6) 0.7831(3) 0.040(2) Uani 1 1 d . . . . .
H01Z H 0.520804 0.356270 0.808947 0.048 Uiso 1 1 calc R U . . .
F01L F 1.0114(8) 0.2738(9) 0.6922(4) 0.191(7) Uani 1 1 d . . . . .
F01M F 0.9115(15) 0.3440(7) 0.7354(4) 0.186(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Ag03 3.0651(8) . ?
Ag01 Ag04 2.9707(8) . ?
Ag01 Ag05 3.2753(8) . ?
Ag01 Ag06 3.0921(8) 2_646 ?
Ag01 S007 2.4813(18) . ?
Ag01 S008 2.4910(19) . ?
Ag01 O00G 2.357(5) . ?
Ag02 Ag03 2.8507(7) . ?
Ag02 Ag04 2.9680(8) 3_666 ?
Ag02 S007 2.5879(18) . ?
Ag02 S008 2.5824(19) 3_666 ?
Ag02 O00H 2.357(5) . ?
Ag02 O00K 2.340(5) . ?
Ag03 Ag04 3.0073(8) . ?
Ag03 S007 2.4677(18) . ?
Ag03 S009 2.4574(19) . ?
Ag03 O00F 2.438(5) . ?
Ag04 Ag05 3.1718(8) 3_666 ?
Ag04 S008 2.4431(18) . ?
Ag04 S009 2.4576(18) . ?
Ag05 S007 2.4625(19) . ?
Ag05 S009 2.6179(19) 3_666 ?
Ag05 N00P 2.213(6) . ?
Ag06 S008 2.5957(18) 2_656 ?
Ag06 S009 2.4924(18) 4_576 ?
Ag06 N00S 2.243(6) . ?
S007 C 1.895(7) . ?
S008 C00U 1.898(7) . ?
S009 C010 1.891(7) . ?
S00A O00L 1.402(6) . ?
S00A O00O 1.418(6) . ?
S00A N00R 1.677(7) . ?
S00A N00V 1.683(6) . ?
F00C C014 1.346(9) . ?
F00D C014 1.315(9) . ?
F00E C014 1.342(9) . ?
O00F C013 1.253(9) . ?
O00G C00X 1.264(9) . ?
O00H C013 1.239(9) . ?
O00J C012 1.232(9) . ?
O00K C012 1.257(9) . ?
O00M C00X 1.234(9) . ?
N00P C017 1.310(10) . ?
N00P C01G 1.363(10) . ?
F00Q C01F 1.280(10) . ?
N00R C01C 1.366(10) . ?
N00R C01E 1.380(11) . ?
N00S C01C 1.289(10) . ?
N00S C01D 1.388(11) . ?
F00T C01J 1.265(10) . ?
C00U C00Y 1.526(11) . ?
C00U C011 1.494(10) . ?
C00U C019 1.526(11) . ?
N00V C017 1.369(10) . ?
N00V C01K 1.374(10) . ?
F00W C01F 1.300(10) . ?
C00X C01J 1.537(12) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C00Z C010 1.522(10) . ?
C010 C015 1.537(10) . ?
C010 C016 1.504(11) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 C014 1.561(10) . ?
C013 C01F 1.537(11) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H017 0.9500 . ?
C C01A 1.490(12) . ?
C C01B 1.528(11) . ?
C C01I 1.516(11) . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C01A H01M 0.9800 . ?
C01A H01N 0.9800 . ?
C01A H01O 0.9800 . ?
C01B H01P 0.9800 . ?
C01B H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
C01C H01S 0.9500 . ?
C01D H01T 0.9500 . ?
C01D C01E 1.346(12) . ?
C01E H01U 0.9500 . ?
C01F F01H 1.289(11) . ?
C01G H01V 0.9500 . ?
C01G C01K 1.344(11) . ?
C01I H01W 0.9800 . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01J F01L 1.233(11) . ?
C01J F01M 1.336(14) . ?
C01K H01Z 0.9500 . ?

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
Ag03 Ag01 Ag05 90.42(2) . . ?
Ag03 Ag01 Ag06 131.54(2) . 2_646 ?
Ag04 Ag01 Ag03 59.743(18) . . ?
Ag04 Ag01 Ag05 124.33(2) . . ?
Ag04 Ag01 Ag06 96.80(2) . 2_646 ?
Ag06 Ag01 Ag05 67.676(19) 2_646 . ?
S007 Ag01 Ag03 51.53(4) . . ?
S007 Ag01 Ag04 109.16(5) . . ?
S007 Ag01 Ag05 48.26(4) . . ?
S007 Ag01 Ag06 115.04(5) . 2_646 ?
S007 Ag01 S008 149.70(6) . . ?
S008 Ag01 Ag03 111.03(5) . . ?
S008 Ag01 Ag04 52.25(4) . . ?
S008 Ag01 Ag05 117.69(4) . . ?
S008 Ag01 Ag06 54.12(4) . 2_646 ?
O00G Ag01 Ag03 136.53(13) . . ?
O00G Ag01 Ag04 141.49(13) . . ?
O00G Ag01 Ag05 93.14(13) . . ?
O00G Ag01 Ag06 89.16(13) . 2_646 ?
O00G Ag01 S007 102.38(14) . . ?
O00G Ag01 S008 105.38(14) . . ?
Ag03 Ag02 Ag04 81.89(2) . 3_666 ?
S007 Ag02 Ag03 53.70(4) . . ?
S007 Ag02 Ag04 79.60(4) . 3_666 ?
S008 Ag02 Ag03 82.81(4) 3_666 . ?
S008 Ag02 Ag04 51.66(4) 3_666 3_666 ?
S008 Ag02 S007 119.53(6) 3_666 . ?
O00H Ag02 Ag03 86.56(13) . . ?
O00H Ag02 Ag04 149.18(13) . 3_666 ?
O00H Ag02 S007 115.66(13) . . ?
O00H Ag02 S008 98.68(14) . 3_666 ?
O00K Ag02 Ag03 159.84(13) . . ?
O00K Ag02 Ag04 94.08(13) . 3_666 ?
O00K Ag02 S007 106.17(14) . . ?
O00K Ag02 S008 110.21(13) . 3_666 ?
O00K Ag02 O00H 105.83(18) . . ?
Ag02 Ag03 Ag01 103.91(2) . . ?
Ag02 Ag03 Ag04 135.19(2) . . ?
Ag04 Ag03 Ag01 58.567(18) . . ?
S007 Ag03 Ag01 51.93(4) . . ?
S007 Ag03 Ag02 57.70(4) . . ?
S007 Ag03 Ag04 108.40(5) . . ?
S009 Ag03 Ag01 110.77(4) . . ?
S009 Ag03 Ag02 125.99(5) . . ?
S009 Ag03 Ag04 52.28(4) . . ?
S009 Ag03 S007 158.15(6) . . ?
O00F Ag03 Ag01 136.35(13) . . ?
O00F Ag03 Ag02 76.99(12) . . ?
O00F Ag03 Ag04 145.63(12) . . ?
O00F Ag03 S007 99.53(14) . . ?
O00F Ag03 S009 102.23(14) . . ?
Ag01 Ag04 Ag03 61.689(18) . . ?
Ag01 Ag04 Ag05 151.84(2) . 3_666 ?
Ag02 Ag04 Ag01 104.54(2) 3_666 . ?
Ag02 Ag04 Ag03 142.91(2) 3_666 . ?
Ag02 Ag04 Ag05 76.76(2) 3_666 3_666 ?
Ag03 Ag04 Ag05 99.93(2) . 3_666 ?
S008 Ag04 Ag01 53.72(4) . . ?
S008 Ag04 Ag02 56.00(4) . 3_666 ?
S008 Ag04 Ag03 114.38(5) . . ?
S008 Ag04 Ag05 132.54(5) . 3_666 ?
S008 Ag04 S009 165.27(6) . . ?
S009 Ag04 Ag01 113.88(5) . . ?
S009 Ag04 Ag02 129.11(5) . 3_666 ?
S009 Ag04 Ag03 52.27(4) . . ?
S009 Ag04 Ag05 53.62(4) . 3_666 ?
Ag04 Ag05 Ag01 83.21(2) 3_666 . ?
S007 Ag05 Ag01 48.75(4) . . ?
S007 Ag05 Ag04 77.47(5) . 3_666 ?
S007 Ag05 S009 110.70(6) . 3_666 ?
S009 Ag05 Ag01 80.29(4) 3_666 . ?
S009 Ag05 Ag04 49.10(4) 3_666 3_666 ?
N00P Ag05 Ag01 140.71(17) . . ?
N00P Ag05 Ag04 134.46(16) . 3_666 ?
N00P Ag05 S007 135.45(17) . . ?
N00P Ag05 S009 113.85(16) . 3_666 ?
S008 Ag06 Ag01 51.04(4) 2_656 2_656 ?
S009 Ag06 Ag01 85.96(4) 4_576 2_656 ?
S009 Ag06 S008 106.56(6) 4_576 2_656 ?
N00S Ag06 Ag01 135.00(17) . 2_656 ?
N00S Ag06 S008 110.99(17) . 2_656 ?
N00S Ag06 S009 136.68(17) . 4_576 ?
Ag01 S007 Ag02 133.67(7) . . ?
Ag03 S007 Ag01 76.54(5) . . ?
Ag03 S007 Ag02 68.60(5) . . ?
Ag05 S007 Ag01 82.98(6) . . ?
Ag05 S007 Ag02 98.11(6) . . ?
Ag05 S007 Ag03 131.90(8) . . ?
C S007 Ag01 111.1(3) . . ?
C S007 Ag02 109.6(2) . . ?
C S007 Ag03 111.7(3) . . ?
C S007 Ag05 116.3(3) . . ?
Ag01 S008 Ag02 135.56(7) . 3_666 ?
Ag01 S008 Ag06 74.84(5) . 2_646 ?
Ag02 S008 Ag06 104.99(6) 3_666 2_646 ?
Ag04 S008 Ag01 74.03(5) . . ?
Ag04 S008 Ag02 72.34(5) . 3_666 ?
Ag04 S008 Ag06 128.26(7) . 2_646 ?
C00U S008 Ag01 112.9(2) . . ?
C00U S008 Ag02 106.0(2) . 3_666 ?
C00U S008 Ag04 111.7(2) . . ?
C00U S008 Ag06 118.1(2) . 2_646 ?
Ag03 S009 Ag04 75.45(5) . . ?
Ag03 S009 Ag05 137.60(7) . 3_666 ?
Ag03 S009 Ag06 88.43(6) . 4_575 ?
Ag04 S009 Ag05 77.28(5) . 3_666 ?
Ag04 S009 Ag06 134.28(7) . 4_575 ?
Ag06 S009 Ag05 87.93(6) 4_575 3_666 ?
C010 S009 Ag03 102.8(2) . . ?
C010 S009 Ag04 108.7(2) . . ?
C010 S009 Ag05 116.4(2) . 3_666 ?
C010 S009 Ag06 116.6(2) . 4_575 ?
O00L S00A O00O 125.3(4) . . ?
O00L S00A N00R 106.7(4) . . ?
O00L S00A N00V 107.7(3) . . ?
O00O S00A N00R 106.7(4) . . ?
O00O S00A N00V 105.3(3) . . ?
N00R S00A N00V 103.2(3) . . ?
C013 O00F Ag03 125.0(5) . . ?
C00X O00G Ag01 109.1(5) . . ?
C013 O00H Ag02 116.3(5) . . ?
C012 O00K Ag02 111.6(4) . . ?
C017 N00P Ag05 125.6(5) . . ?
C017 N00P C01G 106.6(6) . . ?
C01G N00P Ag05 126.1(5) . . ?
C01C N00R S00A 126.0(6) . . ?
C01C N00R C01E 108.3(7) . . ?
C01E N00R S00A 125.7(5) . . ?
C01C N00S Ag06 124.2(5) . . ?
C01C N00S C01D 107.5(7) . . ?
C01D N00S Ag06 126.9(5) . . ?
C00Y C00U S008 107.8(5) . . ?
C011 C00U S008 108.2(5) . . ?
C011 C00U C00Y 113.0(6) . . ?
C011 C00U C019 111.4(6) . . ?
C019 C00U S008 106.6(5) . . ?
C019 C00U C00Y 109.6(7) . . ?
C017 N00V S00A 124.8(6) . . ?
C017 N00V C01K 108.8(6) . . ?
C01K N00V S00A 126.2(6) . . ?
O00G C00X C01J 113.8(7) . . ?
O00M C00X O00G 130.2(7) . . ?
O00M C00X C01J 116.1(7) . . ?
C00U C00Y H00A 109.5 . . ?
C00U C00Y H00B 109.5 . . ?
C00U C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C010 C00Z H00D 109.5 . . ?
C010 C00Z H00E 109.5 . . ?
C010 C00Z H00F 109.5 . . ?
C00Z C010 S009 108.0(5) . . ?
C00Z C010 C015 111.0(7) . . ?
C015 C010 S009 107.3(5) . . ?
C016 C010 S009 107.6(5) . . ?
C016 C010 C00Z 109.7(7) . . ?
C016 C010 C015 113.1(7) . . ?
C00U C011 H01A 109.5 . . ?
C00U C011 H01B 109.5 . . ?
C00U C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
O00J C012 O00K 131.0(7) . . ?
O00J C012 C014 115.2(6) . . ?
O00K C012 C014 113.8(6) . . ?
O00F C013 C01F 115.4(6) . . ?
O00H C013 O00F 129.2(7) . . ?
O00H C013 C01F 115.4(7) . . ?
F00C C014 C012 109.5(6) . . ?
F00D C014 F00C 106.5(6) . . ?
F00D C014 F00E 108.9(6) . . ?
F00D C014 C012 112.6(6) . . ?
F00E C014 F00C 107.6(6) . . ?
F00E C014 C012 111.4(6) . . ?
C010 C015 H01D 109.5 . . ?
C010 C015 H01E 109.5 . . ?
C010 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C010 C016 H01G 109.5 . . ?
C010 C016 H01H 109.5 . . ?
C010 C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
N00P C017 N00V 108.9(7) . . ?
N00P C017 H017 125.5 . . ?
N00V C017 H017 125.5 . . ?
C01A C S007 107.3(6) . . ?
C01A C C01B 111.7(7) . . ?
C01A C C01I 112.0(8) . . ?
C01B C S007 108.0(6) . . ?
C01I C S007 107.3(5) . . ?
C01I C C01B 110.2(7) . . ?
C00U C019 H01J 109.5 . . ?
C00U C019 H01K 109.5 . . ?
C00U C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C C01A H01M 109.5 . . ?
C C01A H01N 109.5 . . ?
C C01A H01O 109.5 . . ?
H01M C01A H01N 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C C01B H01P 109.5 . . ?
C C01B H01Q 109.5 . . ?
C C01B H01R 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
N00R C01C H01S 125.2 . . ?
N00S C01C N00R 109.6(7) . . ?
N00S C01C H01S 125.2 . . ?
N00S C01D H01T 125.2 . . ?
C01E C01D N00S 109.5(8) . . ?
C01E C01D H01T 125.2 . . ?
N00R C01E H01U 127.4 . . ?
C01D C01E N00R 105.1(7) . . ?
C01D C01E H01U 127.4 . . ?
F00Q C01F F00W 105.8(8) . . ?
F00Q C01F C013 114.7(7) . . ?
F00Q C01F F01H 106.5(9) . . ?
F00W C01F C013 113.3(7) . . ?
F01H C01F F00W 105.3(9) . . ?
F01H C01F C013 110.6(8) . . ?
N00P C01G H01V 124.2 . . ?
C01K C01G N00P 111.5(7) . . ?
C01K C01G H01V 124.2 . . ?
C C01I H01W 109.5 . . ?
C C01I H01X 109.5 . . ?
C C01I H01Y 109.5 . . ?
H01W C01I H01X 109.5 . . ?
H01W C01I H01Y 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
F00T C01J C00X 116.0(7) . . ?
F00T C01J F01M 99.3(10) . . ?
F01L C01J F00T 108.8(10) . . ?
F01L C01J C00X 116.3(8) . . ?
F01L C01J F01M 106.6(12) . . ?
F01M C01J C00X 108.0(8) . . ?
N00V C01K H01Z 127.9 . . ?
C01G C01K N00V 104.2(7) . . ?
C01G C01K H01Z 127.9 . . ?

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
Ag01 S007 C C01A 49.9(6) . . . . ?
Ag01 S007 C C01B -70.7(6) . . . . ?
Ag01 S007 C C01I 170.5(5) . . . . ?
Ag01 S008 C00U C00Y 51.8(6) . . . . ?
Ag01 S008 C00U C011 -70.6(5) . . . . ?
Ag01 S008 C00U C019 169.5(4) . . . . ?
Ag01 O00G C00X O00M 2.7(10) . . . . ?
Ag01 O00G C00X C01J -177.5(6) . . . . ?
Ag02 S007 C C01A -107.5(6) . . . . ?
Ag02 S007 C C01B 131.9(5) . . . . ?
Ag02 S007 C C01I 13.1(6) . . . . ?
Ag02 S008 C00U C00Y -150.0(5) 3_666 . . . ?
Ag02 S008 C00U C011 87.6(5) 3_666 . . . ?
Ag02 S008 C00U C019 -32.4(5) 3_666 . . . ?
Ag02 O00H C013 O00F 16.9(11) . . . . ?
Ag02 O00H C013 C01F -163.0(5) . . . . ?
Ag02 O00K C012 O00J 5.0(11) . . . . ?
Ag02 O00K C012 C014 -176.1(5) . . . . ?
Ag03 S007 C C01A -33.5(7) . . . . ?
Ag03 S007 C C01B -154.1(5) . . . . ?
Ag03 S007 C C01I 87.1(6) . . . . ?
Ag03 S009 C010 C00Z 159.6(5) . . . . ?
Ag03 S009 C010 C015 -80.7(5) . . . . ?
Ag03 S009 C010 C016 41.3(6) . . . . ?
Ag03 O00F C013 O00H 5.0(12) . . . . ?
Ag03 O00F C013 C01F -175.1(5) . . . . ?
Ag04 S008 C00U C00Y 133.0(5) . . . . ?
Ag04 S008 C00U C011 10.6(6) . . . . ?
Ag04 S008 C00U C019 -109.3(5) . . . . ?
Ag04 S009 C010 C00Z 80.9(6) . . . . ?
Ag04 S009 C010 C015 -159.4(5) . . . . ?
Ag04 S009 C010 C016 -37.4(6) . . . . ?
Ag05 S007 C C01A 142.5(5) . . . . ?
Ag05 S007 C C01B 21.9(6) . . . . ?
Ag05 S007 C C01I -96.9(6) . . . . ?
Ag05 S009 C010 C00Z -3.9(6) 3_666 . . . ?
Ag05 S009 C010 C015 115.8(5) 3_666 . . . ?
Ag05 S009 C010 C016 -122.2(5) 3_666 . . . ?
Ag05 N00P C017 N00V 166.5(5) . . . . ?
Ag05 N00P C01G C01K -165.7(6) . . . . ?
Ag06 S008 C00U C00Y -32.7(6) 2_646 . . . ?
Ag06 S008 C00U C011 -155.1(4) 2_646 . . . ?
Ag06 S008 C00U C019 85.0(5) 2_646 . . . ?
Ag06 S009 C010 C00Z -105.6(5) 4_575 . . . ?
Ag06 S009 C010 C015 14.1(6) 4_575 . . . ?
Ag06 S009 C010 C016 136.1(5) 4_575 . . . ?
Ag06 N00S C01C N00R -166.9(5) . . . . ?
Ag06 N00S C01D C01E 166.5(6) . . . . ?
S00A N00R C01C N00S 178.5(5) . . . . ?
S00A N00R C01E C01D -178.6(6) . . . . ?
S00A N00V C017 N00P -175.4(5) . . . . ?
S00A N00V C01K C01G 175.2(6) . . . . ?
O00F C013 C01F F00Q 24.0(11) . . . . ?
O00F C013 C01F F00W 145.6(8) . . . . ?
O00F C013 C01F F01H -96.4(10) . . . . ?
O00G C00X C01J F00T -151.4(9) . . . . ?
O00G C00X C01J F01L -21.4(14) . . . . ?
O00G C00X C01J F01M 98.3(11) . . . . ?
O00H C013 C01F F00Q -156.1(8) . . . . ?
O00H C013 C01F F00W -34.4(11) . . . . ?
O00H C013 C01F F01H 83.5(11) . . . . ?
O00J C012 C014 F00C 108.9(7) . . . . ?
O00J C012 C014 F00D -9.4(10) . . . . ?
O00J C012 C014 F00E -132.1(7) . . . . ?
O00K C012 C014 F00C -70.2(8) . . . . ?
O00K C012 C014 F00D 171.4(7) . . . . ?
O00K C012 C014 F00E 48.7(9) . . . . ?
O00L S00A N00R C01C -161.2(6) . . . . ?
O00L S00A N00R C01E 17.3(7) . . . . ?
O00L S00A N00V C017 144.7(6) . . . . ?
O00L S00A N00V C01K -28.5(8) . . . . ?
O00M C00X C01J F00T 28.5(13) . . . . ?
O00M C00X C01J F01L 158.4(12) . . . . ?
O00M C00X C01J F01M -81.8(11) . . . . ?
O00O S00A N00R C01C -25.2(7) . . . . ?
O00O S00A N00R C01E 153.3(6) . . . . ?
O00O S00A N00V C017 9.0(7) . . . . ?
O00O S00A N00V C01K -164.1(7) . . . . ?
N00P C01G C01K N00V -0.6(11) . . . . ?
N00R S00A N00V C017 -102.7(7) . . . . ?
N00R S00A N00V C01K 84.2(8) . . . . ?
N00S C01D C01E N00R 0.1(9) . . . . ?
N00V S00A N00R C01C 85.5(7) . . . . ?
N00V S00A N00R C01E -96.0(7) . . . . ?
C017 N00P C01G C01K -0.1(10) . . . . ?
C017 N00V C01K C01G 1.1(10) . . . . ?
C01C N00R C01E C01D 0.1(9) . . . . ?
C01C N00S C01D C01E -0.2(9) . . . . ?
C01D N00S C01C N00R 0.3(9) . . . . ?
C01E N00R C01C N00S -0.2(9) . . . . ?
C01G N00P C017 N00V 0.8(9) . . . . ?
C01K N00V C017 N00P -1.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.194 -0.082 0.328 193.5 57.2 '1 CHCl3'
2 0.194 0.082 0.672 193.5 58.9 '1 CHCl3'
3 -0.194 0.582 0.828 193.5 57.2 '1 CHCl3'
4 0.194 0.418 0.172 193.5 58.9 '1 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
