# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_Ag3(PyCA)3
_database_code_depnum_ccdc_archive 'CCDC 2307737'
loop_
_audit_author_name
_audit_author_address
'Shuyin Peng'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C12 H9 Ag3 N6 O3)'
_chemical_formula_sum            'C96 H72 Ag24 N48 O24'
_chemical_formula_weight         4870.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   45.975(3)
_cell_length_b                   37.787(3)
_cell_length_c                   3.7540(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6521.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      52.39
_cell_measurement_theta_min      4.40
_shelx_estimated_absorpt_T_max   0.244
_shelx_estimated_absorpt_T_min   0.201
_exptl_absorpt_coefficient_mu    19.676
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.3975
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1579 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.5298.
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    2.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            24166
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        52.377
_diffrn_reflns_theta_max         52.377
_diffrn_reflns_theta_min         3.916
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19994259999999997
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                2544
_reflns_number_total             2751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+144.0138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(4)
 0.06(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C1-C2
 1.43 with sigma of 0.01
 C2-C1
 1.43 with sigma of 0.005
 C6-C5
 1.43 with sigma of 0.005
 C10-C9
 1.43 with sigma of 0.005
4. Rigid bond restraints
 C1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C8(H8), C4(H4), C5(H5), C11(H11), C12(H12), C9(H9), C3(H3)
;
_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 -0.17028(2) 0.37414(2) 2.2009(3) 0.0330(3) Uani 1 1 d . . . . .
Ag3 Ag -0.09810(2) 0.33952(2) 2.1559(3) 0.0347(3) Uani 1 1 d . . . . .
Ag2 Ag -0.11163(2) 0.41514(2) 2.6504(3) 0.0353(3) Uani 1 1 d . . . . .
O1 O -0.1973(4) 0.5317(4) 2.908(6) 0.105(6) Uani 1 1 d . U . . .
O2 O 0.0207(3) 0.4023(5) 2.941(5) 0.082(4) Uani 1 1 d . . . . .
O3 O -0.1571(2) 0.2191(3) 1.368(4) 0.049(3) Uani 1 1 d . . . . .
N2 N -0.1536(2) 0.4366(3) 2.661(4) 0.030(2) Uani 1 1 d . . . . .
N4 N -0.0650(2) 0.3617(3) 2.469(3) 0.034(3) Uani 1 1 d . . . . .
N6 N -0.1604(2) 0.3281(3) 1.905(4) 0.029(2) Uani 1 1 d . . . . .
N3 N -0.0697(2) 0.3939(3) 2.625(4) 0.033(3) Uani 1 1 d . . . . .
N1 N -0.1772(2) 0.4210(3) 2.491(3) 0.030(3) Uani 1 1 d . . . . .
N5 N -0.1325(2) 0.3161(3) 1.876(4) 0.031(2) Uani 1 1 d . . . . .
C7 C -0.0449(3) 0.4059(4) 2.754(4) 0.036(4) Uani 1 1 d . . . . .
H7 H -0.042286 0.427659 2.876444 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0227(2) 0.3809(4) 2.682(4) 0.038(3) Uani 1 1 d D . . . .
C1 C -0.2061(4) 0.5066(3) 2.765(4) 0.048(4) Uani 1 1 d D U . . .
H1 H -0.225863 0.507110 2.690203 0.057 Uiso 1 1 calc R U . . .
C8 C -0.0368(3) 0.3537(4) 2.501(4) 0.035(3) Uani 1 1 d . . . . .
H8 H -0.027832 0.332720 2.414247 0.042 Uiso 1 1 calc R U . . .
C4 C -0.1616(3) 0.4676(4) 2.773(4) 0.036(3) Uani 1 1 d . . . . .
H4 H -0.149116 0.483434 2.896023 0.043 Uiso 1 1 calc R U . . .
C5 C 0.0075(2) 0.3801(6) 2.775(5) 0.058(5) Uani 1 1 d D . . . .
H5 H 0.018350 0.360154 2.697253 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1333(3) 0.2852(3) 1.708(4) 0.034(3) Uani 1 1 d . . . . .
H11 H -0.116563 0.271721 1.647829 0.041 Uiso 1 1 calc R U . . .
C12 C -0.1777(3) 0.3036(3) 1.768(4) 0.030(3) Uani 1 1 d . . . . .
H12 H -0.198343 0.304986 1.761173 0.036 Uiso 1 1 calc R U . . .
C2 C -0.1901(3) 0.4749(3) 2.692(4) 0.033(3) Uani 1 1 d D . . . .
C9 C -0.1712(3) 0.2434(3) 1.466(4) 0.039(4) Uani 1 1 d D . . . .
H9 H -0.191576 0.241598 1.428204 0.047 Uiso 1 1 calc R U . . .
C10 C -0.1612(3) 0.2751(3) 1.633(4) 0.033(3) Uani 1 1 d D . . . .
C3 C -0.1988(3) 0.4443(4) 2.514(4) 0.037(3) Uani 1 1 d . . . . .
H3 H -0.217781 0.440574 2.420856 0.045 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 N6 2.112(11) . ?
Ag1 N1 2.101(11) . ?
Ag3 N4 2.098(12) . ?
Ag3 N5 2.094(11) . ?
Ag2 N2 2.093(10) . ?
Ag2 N3 2.088(11) . ?
O1 C1 1.16(2) . ?
O2 C5 1.21(2) . ?
O3 C9 1.183(16) . ?
N2 N1 1.389(15) . ?
N2 C4 1.298(18) . ?
N4 N3 1.368(17) . ?
N4 C8 1.336(17) . ?
N6 N5 1.369(14) . ?
N6 C12 1.326(17) . ?
N3 C7 1.321(17) . ?
N1 C3 1.333(17) . ?
N5 C11 1.327(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.416(19) . ?
C6 C8 1.39(2) . ?
C6 C5 1.433(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.430(6) . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C4 C2 1.37(2) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.369(18) . ?
C12 H12 0.9500 . ?
C12 C10 1.411(18) . ?
C2 C3 1.394(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(7) . ?
C3 H3 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
N1 Ag1 N6 176.2(4) . . ?
N5 Ag3 N4 176.1(5) . . ?
N3 Ag2 N2 178.4(6) . . ?
N1 N2 Ag2 123.1(8) . . ?
C4 N2 Ag2 128.1(9) . . ?
C4 N2 N1 108.1(11) . . ?
N3 N4 Ag3 118.7(8) . . ?
C8 N4 Ag3 131.5(10) . . ?
C8 N4 N3 108.6(11) . . ?
N5 N6 Ag1 121.2(8) . . ?
C12 N6 Ag1 130.7(9) . . ?
C12 N6 N5 107.4(10) . . ?
N4 N3 Ag2 120.5(8) . . ?
C7 N3 Ag2 130.6(10) . . ?
C7 N3 N4 108.8(11) . . ?
N2 N1 Ag1 118.5(8) . . ?
C3 N1 Ag1 134.7(10) . . ?
C3 N1 N2 105.7(11) . . ?
N6 N5 Ag3 121.9(8) . . ?
C11 N5 Ag3 129.2(9) . . ?
C11 N5 N6 107.7(10) . . ?
N3 C7 H7 125.5 . . ?
N3 C7 C6 108.9(12) . . ?
C6 C7 H7 125.5 . . ?
C7 C6 C5 131.6(15) . . ?
C8 C6 C7 104.5(10) . . ?
C8 C6 C5 123.8(14) . . ?
O1 C1 H1 116.9 . . ?
O1 C1 C2 126.2(18) . . ?
C2 C1 H1 116.9 . . ?
N4 C8 C6 109.1(12) . . ?
N4 C8 H8 125.4 . . ?
C6 C8 H8 125.4 . . ?
N2 C4 H4 123.8 . . ?
N2 C4 C2 112.4(13) . . ?
C2 C4 H4 123.8 . . ?
O2 C5 C6 126.8(18) . . ?
O2 C5 H5 116.6 . . ?
C6 C5 H5 116.6 . . ?
N5 C11 H11 124.1 . . ?
N5 C11 C10 111.8(11) . . ?
C10 C11 H11 124.1 . . ?
N6 C12 H12 124.7 . . ?
N6 C12 C10 110.5(11) . . ?
C10 C12 H12 124.7 . . ?
C4 C2 C1 128.1(14) . . ?
C4 C2 C3 102.2(11) . . ?
C3 C2 C1 129.7(14) . . ?
O3 C9 H9 116.2 . . ?
O3 C9 C10 127.7(13) . . ?
C10 C9 H9 116.2 . . ?
C11 C10 C12 102.6(10) . . ?
C11 C10 C9 128.7(13) . . ?
C12 C10 C9 128.7(12) . . ?
N1 C3 C2 111.5(12) . . ?
N1 C3 H3 124.2 . . ?
C2 C3 H3 124.2 . . ?

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 N6 N5 Ag3 5.3(15) . . . . ?
Ag1 N6 N5 C11 173.6(10) . . . . ?
Ag1 N6 C12 C10 -172.0(10) . . . . ?
Ag1 N1 C3 C2 -167.6(10) . . . . ?
Ag3 N4 N3 Ag2 13.8(14) . . . . ?
Ag3 N4 N3 C7 -169.0(10) . . . . ?
Ag3 N4 C8 C6 167.0(10) . . . . ?
Ag3 N5 C11 C10 164.9(11) . . . . ?
Ag2 N2 N1 Ag1 -1.3(14) . . . . ?
Ag2 N2 N1 C3 -171.6(9) . . . . ?
Ag2 N2 C4 C2 171.0(10) . . . . ?
Ag2 N3 C7 C6 176.9(11) . . . . ?
O1 C1 C2 C4 0(3) . . . . ?
O1 C1 C2 C3 -178(2) . . . . ?
O3 C9 C10 C11 2(3) . . . . ?
O3 C9 C10 C12 -176.4(17) . . . . ?
N2 N1 C3 C2 0.3(17) . . . . ?
N2 C4 C2 C1 -178.4(15) . . . . ?
N2 C4 C2 C3 -0.2(17) . . . . ?
N4 N3 C7 C6 0.2(17) . . . . ?
N6 N5 C11 C10 -2.2(18) . . . . ?
N6 C12 C10 C11 0.7(18) . . . . ?
N6 C12 C10 C9 179.7(15) . . . . ?
N3 N4 C8 C6 0.2(17) . . . . ?
N3 C7 C6 C8 -0.1(17) . . . . ?
N3 C7 C6 C5 -177.3(18) . . . . ?
N1 N2 C4 C2 0.4(17) . . . . ?
N5 N6 C12 C10 -2.1(17) . . . . ?
N5 C11 C10 C12 0.9(18) . . . . ?
N5 C11 C10 C9 -178.0(15) . . . . ?
C7 C6 C8 N4 -0.1(17) . . . . ?
C7 C6 C5 O2 -1(3) . . . . ?
C1 C2 C3 N1 178.0(15) . . . . ?
C8 N4 N3 Ag2 -177.4(10) . . . . ?
C8 N4 N3 C7 -0.3(17) . . . . ?
C8 C6 C5 O2 -177.3(18) . . . . ?
C4 N2 N1 Ag1 169.8(9) . . . . ?
C4 N2 N1 C3 -0.4(16) . . . . ?
C4 C2 C3 N1 -0.1(17) . . . . ?
C5 C6 C8 N4 177.4(15) . . . . ?
C12 N6 N5 Ag3 -165.7(10) . . . . ?
C12 N6 N5 C11 2.6(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(4)
2 0.06(4)

