# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cdag_pmd_100k
_database_code_depnum_ccdc_archive 'CCDC 2235241'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
Cd Cd -0.8075 1.2024 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.1056(8)
_cell_length_b                   16.1016(18)
_cell_length_c                   14.6696(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.1360(10)
_cell_angle_gamma                90
_cell_volume                     1661.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1074 before and 0.0415 after correction. The Ratio of minimum to maximum transmission is 0.7959. 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    2.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2048
_reflns_number_total             2143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0145
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+1.9597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.00857(5) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.51310(2) 0.750000 0.01388(5) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.67246(2) 0.250000 0.01440(5) Uani 1 2 d S T P . .
N1 N 0.3164(2) 0.51060(9) 0.61497(11) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.3039(2) 0.59982(9) 0.41904(10) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.69307(19) 0.61193(9) 0.56746(9) 0.0125(3) Uani 1 1 d . . . . .
N4 N 0.7011(2) 0.72969(9) 0.66602(10) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.2079(3) 0.51743(10) 0.66522(13) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.1984(2) 0.63103(10) 0.36307(12) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.6230(2) 0.66017(11) 0.62851(12) 0.0161(3) Uani 1 1 d . . . . .
H3 H 0.506079 0.643347 0.647083 0.019 Uiso 1 1 calc R . . . .
C4 C 0.8666(2) 0.75234(11) 0.63943(12) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.926162 0.802037 0.663565 0.021 Uiso 1 1 calc R . . . .
C5 C 0.9533(2) 0.70574(11) 0.57801(12) 0.0171(3) Uani 1 1 d . . . . .
H5 H 1.072029 0.721788 0.560759 0.021 Uiso 1 1 calc R . . . .
C6 C 0.8601(2) 0.63465(11) 0.54265(12) 0.0149(3) Uani 1 1 d . . . . .
H6 H 0.915547 0.601406 0.500027 0.018 Uiso 1 1 calc R . . . .


_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
Cd1 N1 2.2800(16) 5_666 ?
Cd1 N1 2.2800(16) . ?
Cd1 N2 2.3382(15) . ?
Cd1 N2 2.3382(15) 5_666 ?
Cd1 N3 2.3928(14) 5_666 ?
Cd1 N3 2.3928(14) . ?
Ag1 Ag2 2.9877(4) 5_566 ?
Ag1 C1 2.0624(18) . ?
Ag1 C1 2.0624(18) 2_556 ?
Ag2 N4 2.5575(15) 7_566 ?
Ag2 N4 2.5575(15) 8_465 ?
Ag2 C2 2.1264(17) 2 ?
Ag2 C2 2.1264(17) . ?
N1 C1 1.145(3) . ?
N2 C2 1.146(2) . ?
N3 C3 1.334(2) . ?
N3 C6 1.340(2) . ?
N4 C3 1.333(2) . ?
N4 C4 1.340(2) . ?
C4 C5 1.383(3) . ?
C5 C6 1.386(2) . ?

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 Cd1 N1 180.0 5_666 . ?
N1 Cd1 N2 92.18(5) . 5_666 ?
N1 Cd1 N2 92.18(5) 5_666 . ?
N1 Cd1 N2 87.82(5) . . ?
N1 Cd1 N2 87.82(5) 5_666 5_666 ?
N1 Cd1 N3 89.56(5) . . ?
N1 Cd1 N3 89.56(5) 5_666 5_666 ?
N1 Cd1 N3 90.44(5) 5_666 . ?
N1 Cd1 N3 90.44(5) . 5_666 ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 92.41(5) 5_666 . ?
N2 Cd1 N3 87.59(5) 5_666 5_666 ?
N2 Cd1 N3 92.41(5) . 5_666 ?
N2 Cd1 N3 87.59(5) . . ?
N3 Cd1 N3 180.0 . 5_666 ?
C1 Ag1 Ag2 91.94(5) 2_556 5_566 ?
C1 Ag1 Ag2 91.94(5) . 5_566 ?
C1 Ag1 C1 176.12(10) . 2_556 ?
N4 Ag2 Ag1 128.03(3) 8_465 5_566 ?
N4 Ag2 Ag1 128.03(3) 7_566 5_566 ?
N4 Ag2 N4 103.94(7) 8_465 7_566 ?
C2 Ag2 Ag1 71.72(4) . 5_566 ?
C2 Ag2 Ag1 71.72(4) 2 5_566 ?
C2 Ag2 N4 102.42(6) . 8_465 ?
C2 Ag2 N4 99.87(6) 2 8_465 ?
C2 Ag2 N4 99.87(6) . 7_566 ?
C2 Ag2 N4 102.42(6) 2 7_566 ?
C2 Ag2 C2 143.43(9) 2 . ?
C1 N1 Cd1 172.50(15) . . ?
C2 N2 Cd1 161.33(14) . . ?
C3 N3 Cd1 118.02(11) . . ?
C3 N3 C6 116.88(15) . . ?
C6 N3 Cd1 124.82(11) . . ?
C3 N4 Ag2 119.19(11) . 7_566 ?
C3 N4 C4 116.06(15) . . ?
C4 N4 Ag2 123.05(11) . 7_566 ?
N1 C1 Ag1 171.91(15) . . ?
N2 C2 Ag2 171.98(15) . . ?
N4 C3 N3 126.38(16) . . ?
N4 C4 C5 122.15(15) . . ?
C4 C5 C6 117.28(16) . . ?
N3 C6 C5 121.23(16) . . ?

_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_cdag_pmd_300k
_database_code_depnum_ccdc_archive 'CCDC 2235242'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
Cd Cd -0.8075 1.2024 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.1237(9)
_cell_length_b                   16.274(2)
_cell_length_c                   14.6035(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.9890(10)
_cell_angle_gamma                90
_cell_volume                     1676.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0393 after correction. The Ratio of minimum to maximum transmission is 0.7754. 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    2.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10078
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.106
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1986
_reflns_number_total             2147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.141
_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)+(0.0246P)²+0.8346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.02314(6) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.48667(2) 0.750000 0.03805(7) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 0.67121(2) 0.750000 0.04021(8) Uani 1 2 d S T P . .
N1 N 0.3150(3) 0.48853(12) 0.61474(15) 0.0432(5) Uani 1 1 d . . . . .
N2 N 0.6955(3) 0.59847(12) 0.58342(13) 0.0410(4) Uani 1 1 d . . . . .
N3 N 0.6911(2) 0.38814(10) 0.56758(11) 0.0311(3) Uani 1 1 d . . . . .
N4 N 0.6993(3) 0.27133(12) 0.66508(14) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.2077(3) 0.48213(13) 0.66500(15) 0.0360(4) Uani 1 1 d . . . . .
C2 C 0.7993(3) 0.62996(12) 0.63791(14) 0.0345(4) Uani 1 1 d . . . . .
C3 C 0.6212(3) 0.33980(13) 0.62768(16) 0.0393(5) Uani 1 1 d . . . . .
H3 H 0.505990 0.355386 0.645427 0.047 Uiso 1 1 calc R . . . .
C4 C 0.8650(3) 0.25017(14) 0.63893(17) 0.0457(5) Uani 1 1 d . . . . .
H4 H 0.924020 0.202213 0.662601 0.055 Uiso 1 1 calc R . . . .
C5 C 0.9507(3) 0.29626(15) 0.57888(18) 0.0459(5) Uani 1 1 d . . . . .
H5 H 1.067283 0.281138 0.562238 0.055 Uiso 1 1 calc R . . . .
C6 C 0.8580(3) 0.36632(13) 0.54360(15) 0.0370(4) Uani 1 1 d . . . . .
H6 H 0.913054 0.398937 0.502309 0.044 Uiso 1 1 calc R . . . .


_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
Cd1 N1 2.279(2) 5_666 ?
Cd1 N1 2.279(2) . ?
Cd1 N2 2.3495(18) . ?
Cd1 N2 2.3495(18) 5_666 ?
Cd1 N3 2.4016(16) 5_666 ?
Cd1 N3 2.4016(16) . ?
Ag1 Ag2 3.0033(5) 1_455 ?
Ag1 C1 2.060(2) 2_556 ?
Ag1 C1 2.060(2) . ?
Ag2 N4 2.5882(19) 4_656 ?
Ag2 N4 2.5882(19) 3 ?
Ag2 C2 2.127(2) . ?
Ag2 C2 2.127(2) 2_756 ?
N1 C1 1.136(3) . ?
N2 C2 1.131(3) . ?
N3 C3 1.326(3) . ?
N3 C6 1.333(3) . ?
N4 C3 1.328(3) . ?
N4 C4 1.335(3) . ?
C4 C5 1.361(4) . ?
C5 C6 1.381(3) . ?

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 Cd1 N1 180.0 5_666 . ?
N1 Cd1 N2 87.92(7) . 5_666 ?
N1 Cd1 N2 87.92(7) 5_666 . ?
N1 Cd1 N2 92.08(7) . . ?
N1 Cd1 N2 92.08(7) 5_666 5_666 ?
N1 Cd1 N3 89.34(7) . . ?
N1 Cd1 N3 89.34(7) 5_666 5_666 ?
N1 Cd1 N3 90.66(7) 5_666 . ?
N1 Cd1 N3 90.66(7) . 5_666 ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 87.55(6) 5_666 . ?
N2 Cd1 N3 92.45(6) 5_666 5_666 ?
N2 Cd1 N3 87.56(6) . 5_666 ?
N2 Cd1 N3 92.44(6) . . ?
N3 Cd1 N3 180.0 . 5_666 ?
C1 Ag1 Ag2 92.05(6) . 1_455 ?
C1 Ag1 Ag2 92.05(6) 2_556 1_455 ?
C1 Ag1 C1 175.89(12) 2_556 . ?
N4 Ag2 Ag1 129.02(5) 3 1_655 ?
N4 Ag2 Ag1 129.02(5) 4_656 1_655 ?
N4 Ag2 N4 101.96(9) 3 4_656 ?
C2 Ag2 Ag1 71.60(5) 2_756 1_655 ?
C2 Ag2 Ag1 71.60(5) . 1_655 ?
C2 Ag2 N4 102.27(7) 2_756 3 ?
C2 Ag2 N4 100.65(7) . 3 ?
C2 Ag2 N4 100.65(7) 2_756 4_656 ?
C2 Ag2 N4 102.27(7) . 4_656 ?
C2 Ag2 C2 143.20(11) . 2_756 ?
C1 N1 Cd1 173.1(2) . . ?
C2 N2 Cd1 163.01(18) . . ?
C3 N3 Cd1 118.58(13) . . ?
C3 N3 C6 116.49(17) . . ?
C6 N3 Cd1 124.69(13) . . ?
C3 N4 Ag2 119.93(15) . 3_445 ?
C3 N4 C4 115.78(19) . . ?
C4 N4 Ag2 122.71(14) . 3_445 ?
N1 C1 Ag1 171.96(19) . . ?
N2 C2 Ag2 171.25(19) . . ?
N3 C3 N4 126.6(2) . . ?
N4 C4 C5 122.39(19) . . ?
C4 C5 C6 117.5(2) . . ?
N3 C6 C5 121.3(2) . . ?

_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_cdag_pmd_140k
_database_code_depnum_ccdc_archive 'CCDC 2235244'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
Cd Cd -0.8075 1.2024 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.1111(7)
_cell_length_b                   16.1300(15)
_cell_length_c                   14.6487(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.0850(10)
_cell_angle_gamma                90
_cell_volume                     1663.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6634
_cell_measurement_temperature    140
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    3.607
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0973 before and 0.0380 after correction. The Ratio of minimum to maximum transmission is 0.7788. 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    2.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2050
_reflns_number_total             2146
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0142
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+1.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.01163(4) Uani 1 2 d S T P . .
Ag1 Ag 1.000000 0.48685(2) 0.250000 0.01894(5) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.67220(2) 0.250000 0.01976(5) Uani 1 2 d S T P . .
N1 N 0.6841(2) 0.48911(9) 0.38521(11) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.3039(2) 0.59950(9) 0.41856(10) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.69265(18) 0.61185(8) 0.56754(9) 0.0160(3) Uani 1 1 d . . . . .
N4 N 0.7005(2) 0.72948(9) 0.66592(10) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.7922(2) 0.48242(10) 0.33485(12) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.1990(2) 0.63074(10) 0.36282(11) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.6227(2) 0.66025(10) 0.62840(12) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.505532 0.643638 0.646835 0.025 Uiso 1 1 calc R . . . .
C4 C 0.8662(2) 0.75170(10) 0.63944(12) 0.0233(3) Uani 1 1 d . . . . .
H4 H 0.926166 0.801164 0.663759 0.028 Uiso 1 1 calc R . . . .
C5 C 0.9526(2) 0.70532(11) 0.57819(12) 0.0236(4) Uani 1 1 d . . . . .
H5 H 1.071159 0.721370 0.560873 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8598(2) 0.63441(10) 0.54286(12) 0.0199(3) Uani 1 1 d . . . . .
H6 H 0.915597 0.601129 0.500368 0.024 Uiso 1 1 calc R . . . .


_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
Cd1 N1 2.2783(15) . ?
Cd1 N1 2.2783(15) 5_666 ?
Cd1 N2 2.3399(14) . ?
Cd1 N2 2.3399(14) 5_666 ?
Cd1 N3 2.3936(13) . ?
Cd1 N3 2.3936(13) 5_666 ?
Ag1 Ag2 2.9897(4) 1_655 ?
Ag1 C1 2.0616(17) 2_755 ?
Ag1 C1 2.0617(17) . ?
Ag2 N4 2.5610(14) 7_566 ?
Ag2 N4 2.5610(14) 8_465 ?
Ag2 C2 2.1267(16) . ?
Ag2 C2 2.1267(16) 2 ?
N1 C1 1.143(2) . ?
N2 C2 1.143(2) . ?
N3 C3 1.333(2) . ?
N3 C6 1.341(2) . ?
N4 C3 1.330(2) . ?
N4 C4 1.340(2) . ?
C4 C5 1.377(3) . ?
C5 C6 1.384(2) . ?

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 Cd1 N1 180.0 . 5_666 ?
N1 Cd1 N2 92.27(5) 5_666 5_666 ?
N1 Cd1 N2 92.27(5) . . ?
N1 Cd1 N2 87.73(5) 5_666 . ?
N1 Cd1 N2 87.73(5) . 5_666 ?
N1 Cd1 N3 90.48(5) 5_666 5_666 ?
N1 Cd1 N3 90.48(5) . . ?
N1 Cd1 N3 89.52(5) . 5_666 ?
N1 Cd1 N3 89.52(5) 5_666 . ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 87.66(5) 5_666 5_666 ?
N2 Cd1 N3 92.34(5) 5_666 . ?
N2 Cd1 N3 87.66(5) . . ?
N2 Cd1 N3 92.34(5) . 5_666 ?
N3 Cd1 N3 180.0 5_666 . ?
C1 Ag1 Ag2 91.99(5) . 1_655 ?
C1 Ag1 Ag2 91.99(5) 2_755 1_655 ?
C1 Ag1 C1 176.02(9) 2_755 . ?
N4 Ag2 Ag1 128.26(3) 8_465 1_455 ?
N4 Ag2 Ag1 128.26(3) 7_566 1_455 ?
N4 Ag2 N4 103.48(7) 8_465 7_566 ?
C2 Ag2 Ag1 71.67(4) 2 1_455 ?
C2 Ag2 Ag1 71.67(4) . 1_455 ?
C2 Ag2 N4 100.11(6) 2 8_465 ?
C2 Ag2 N4 102.35(5) . 8_465 ?
C2 Ag2 N4 102.35(5) 2 7_566 ?
C2 Ag2 N4 100.11(5) . 7_566 ?
C2 Ag2 C2 143.34(9) . 2 ?
C1 N1 Cd1 172.75(16) . . ?
C2 N2 Cd1 161.64(14) . . ?
C3 N3 Cd1 118.18(10) . . ?
C3 N3 C6 116.73(14) . . ?
C6 N3 Cd1 124.81(11) . . ?
C3 N4 Ag2 119.42(11) . 7_566 ?
C3 N4 C4 115.87(15) . . ?
C4 N4 Ag2 123.04(11) . 7_566 ?
N1 C1 Ag1 171.91(14) . . ?
N2 C2 Ag2 171.92(15) . . ?
N4 C3 N3 126.55(15) . . ?
N4 C4 C5 122.28(15) . . ?
C4 C5 C6 117.37(16) . . ?
N3 C6 C5 121.18(15) . . ?

_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_cdag_pmd_180k
_database_code_depnum_ccdc_archive 'CCDC 2235245'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
Cd Cd -0.8075 1.2024 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.1145(7)
_cell_length_b                   16.1659(16)
_cell_length_c                   14.6332(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.0680(10)
_cell_angle_gamma                90
_cell_volume                     1666.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1980
_reflns_number_total             2151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.037
_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)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.01456(8) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.51317(2) 0.750000 0.02379(8) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 0.32804(2) 0.750000 0.02493(9) Uani 1 2 d S T P . .
N1 N 0.3156(3) 0.51102(13) 0.61481(16) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.6960(3) 0.40062(13) 0.58159(14) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.6919(2) 0.61208(11) 0.56748(13) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.7007(3) 0.72920(13) 0.66578(15) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.2077(4) 0.51759(14) 0.66512(19) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.8004(3) 0.36942(14) 0.63735(17) 0.0225(5) Uani 1 1 d . . . . .
C3 C 0.6224(3) 0.66002(14) 0.62819(19) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.505310 0.643460 0.646728 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8665(3) 0.75110(14) 0.63923(19) 0.0285(5) Uani 1 1 d . . . . .
H4 H 0.926704 0.800419 0.663489 0.034 Uiso 1 1 calc R . . . .
C5 C 0.9519(3) 0.70500(15) 0.57853(19) 0.0290(5) Uani 1 1 d . . . . .
H5 H 1.070734 0.720823 0.561388 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8590(3) 0.63439(14) 0.54292(17) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.914639 0.601204 0.500333 0.029 Uiso 1 1 calc R . . . .


_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
Cd1 N1 2.279(2) 5_666 ?
Cd1 N1 2.279(2) . ?
Cd1 N2 2.342(2) . ?
Cd1 N2 2.342(2) 5_666 ?
Cd1 N3 2.3965(18) 5_666 ?
Cd1 N3 2.3964(18) . ?
Ag1 Ag2 2.9928(4) 1_455 ?
Ag1 C1 2.061(3) 2_556 ?
Ag1 C1 2.061(3) . ?
Ag2 N4 2.570(2) 3_545 ?
Ag2 N4 2.570(2) 4_646 ?
Ag2 C2 2.127(2) . ?
Ag2 C2 2.127(2) 2_756 ?
N1 C1 1.141(4) . ?
N2 C2 1.141(3) . ?
N3 C3 1.326(3) . ?
N3 C6 1.339(3) . ?
N4 C3 1.333(3) . ?
N4 C4 1.340(3) . ?
C4 C5 1.366(4) . ?
C5 C6 1.384(3) . ?

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 Cd1 N1 180.0 5_666 . ?
N1 Cd1 N2 87.65(8) . 5_666 ?
N1 Cd1 N2 87.66(8) 5_666 . ?
N1 Cd1 N2 92.34(8) . . ?
N1 Cd1 N2 92.34(8) 5_666 5_666 ?
N1 Cd1 N3 89.46(7) . . ?
N1 Cd1 N3 89.46(7) 5_666 5_666 ?
N1 Cd1 N3 90.54(7) 5_666 . ?
N1 Cd1 N3 90.54(7) . 5_666 ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 87.44(7) 5_666 . ?
N2 Cd1 N3 92.56(7) 5_666 5_666 ?
N2 Cd1 N3 87.44(7) . 5_666 ?
N2 Cd1 N3 92.56(7) . . ?
N3 Cd1 N3 180.0 . 5_666 ?
C1 Ag1 Ag2 91.99(7) . 1_455 ?
C1 Ag1 Ag2 91.99(7) 2_556 1_455 ?
C1 Ag1 C1 176.02(13) 2_556 . ?
N4 Ag2 Ag1 128.44(5) 4_646 1_655 ?
N4 Ag2 Ag1 128.44(5) 3_545 1_655 ?
N4 Ag2 N4 103.12(9) 4_646 3_545 ?
C2 Ag2 Ag1 71.66(6) 2_756 1_655 ?
C2 Ag2 Ag1 71.67(6) . 1_655 ?
C2 Ag2 N4 100.34(8) 2_756 4_646 ?
C2 Ag2 N4 102.22(8) . 4_646 ?
C2 Ag2 N4 102.22(8) 2_756 3_545 ?
C2 Ag2 N4 100.33(8) . 3_545 ?
C2 Ag2 C2 143.33(12) . 2_756 ?
C1 N1 Cd1 172.8(2) . . ?
C2 N2 Cd1 161.7(2) . . ?
C3 N3 Cd1 118.28(15) . . ?
C3 N3 C6 116.81(19) . . ?
C6 N3 Cd1 124.68(15) . . ?
C3 N4 Ag2 119.41(15) . 3_455 ?
C3 N4 C4 115.8(2) . . ?
C4 N4 Ag2 123.07(15) . 3_455 ?
N1 C1 Ag1 172.0(2) . . ?
N2 C2 Ag2 171.9(2) . . ?
N3 C3 N4 126.4(2) . . ?
N4 C4 C5 122.3(2) . . ?
C4 C5 C6 117.5(2) . . ?
N3 C6 C5 121.1(2) . . ?

_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_cdag_pmd_220k
_database_code_depnum_ccdc_archive 'CCDC 2235247'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
Cd Cd -0.8075 1.2024 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.1180(7)
_cell_length_b                   16.1995(17)
_cell_length_c                   14.6181(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.0300(10)
_cell_angle_gamma                90
_cell_volume                     1669.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    220
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0916 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.7573. 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    2.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10083
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.142
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1991
_reflns_number_total             2148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.120
_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)+(0.0262P)²+0.6907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.01695(6) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.51324(2) 0.750000 0.02808(7) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 0.32828(2) 0.750000 0.02950(8) Uani 1 2 d S T P . .
N1 N 0.3152(3) 0.51127(12) 0.61482(15) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.6958(3) 0.40111(12) 0.58237(13) 0.0306(4) Uani 1 1 d . . . . .
N3 N 0.6921(2) 0.61181(11) 0.56752(12) 0.0230(3) Uani 1 1 d . . . . .
N4 N 0.6998(3) 0.72914(12) 0.66554(14) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.2076(3) 0.51781(14) 0.66510(16) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.7999(3) 0.36961(13) 0.63738(15) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.6225(3) 0.66028(13) 0.62814(16) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.506447 0.644076 0.646385 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8654(3) 0.75073(14) 0.63918(17) 0.0341(5) Uani 1 1 d . . . . .
H4 H 0.924341 0.799646 0.662902 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9522(3) 0.70447(14) 0.57908(18) 0.0337(5) Uani 1 1 d . . . . .
H5 H 1.070574 0.719744 0.562796 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8586(3) 0.63407(13) 0.54311(16) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.913507 0.601419 0.500738 0.033 Uiso 1 1 calc R . . . .


_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
Cd1 N1 2.280(2) . ?
Cd1 N1 2.280(2) 5_666 ?
Cd1 N2 2.3430(19) . ?
Cd1 N2 2.3430(19) 5_666 ?
Cd1 N3 2.3975(17) . ?
Cd1 N3 2.3975(17) 5_666 ?
Ag1 Ag2 2.9963(4) 1_455 ?
Ag1 C1 2.059(2) 2_556 ?
Ag1 C1 2.059(2) . ?
Ag2 N4 2.5724(19) 3_545 ?
Ag2 N4 2.5724(19) 4_646 ?
Ag2 C2 2.129(2) . ?
Ag2 C2 2.129(2) 2_756 ?
N1 C1 1.138(3) . ?
N2 C2 1.136(3) . ?
N3 C3 1.330(3) . ?
N3 C6 1.334(3) . ?
N4 C3 1.328(3) . ?
N4 C4 1.336(3) . ?
C4 C5 1.367(3) . ?
C5 C6 1.387(3) . ?

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 Cd1 N1 180.0 . 5_666 ?
N1 Cd1 N2 92.26(7) 5_666 5_666 ?
N1 Cd1 N2 92.26(7) . . ?
N1 Cd1 N2 87.74(7) 5_666 . ?
N1 Cd1 N2 87.74(7) . 5_666 ?
N1 Cd1 N3 89.49(7) 5_666 5_666 ?
N1 Cd1 N3 89.49(7) . . ?
N1 Cd1 N3 90.51(7) . 5_666 ?
N1 Cd1 N3 90.51(7) 5_666 . ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 92.34(7) 5_666 5_666 ?
N2 Cd1 N3 87.65(7) 5_666 . ?
N2 Cd1 N3 92.34(7) . . ?
N2 Cd1 N3 87.66(7) . 5_666 ?
N3 Cd1 N3 180.0 5_666 . ?
C1 Ag1 Ag2 92.06(6) . 1_455 ?
C1 Ag1 Ag2 92.06(6) 2_556 1_455 ?
C1 Ag1 C1 175.88(13) 2_556 . ?
N4 Ag2 Ag1 128.63(5) 4_646 1_655 ?
N4 Ag2 Ag1 128.63(5) 3_545 1_655 ?
N4 Ag2 N4 102.74(9) 4_646 3_545 ?
C2 Ag2 Ag1 71.67(6) 2_756 1_655 ?
C2 Ag2 Ag1 71.67(6) . 1_655 ?
C2 Ag2 N4 100.38(8) 2_756 4_646 ?
C2 Ag2 N4 102.27(7) . 4_646 ?
C2 Ag2 N4 102.27(7) 2_756 3_545 ?
C2 Ag2 N4 100.38(8) . 3_545 ?
C2 Ag2 C2 143.34(12) . 2_756 ?
C1 N1 Cd1 173.0(2) . . ?
C2 N2 Cd1 162.47(19) . . ?
C3 N3 Cd1 118.41(13) . . ?
C3 N3 C6 116.50(18) . . ?
C6 N3 Cd1 124.82(14) . . ?
C3 N4 Ag2 119.80(15) . 3_455 ?
C3 N4 C4 115.65(19) . . ?
C4 N4 Ag2 122.95(14) . 3_455 ?
N1 C1 Ag1 171.9(2) . . ?
N2 C2 Ag2 171.4(2) . . ?
N4 C3 N3 126.8(2) . . ?
N4 C4 C5 122.6(2) . . ?
C4 C5 C6 117.3(2) . . ?
N3 C6 C5 121.2(2) . . ?

_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_cdag_pmd_260k
_database_code_depnum_ccdc_archive 'CCDC 2235246'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H32 Ag8 Cd4 N32)'
_chemical_formula_sum            'C12 H8 Ag2 Cd N8'
_chemical_formula_weight         592.40
_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'
Cd Cd -0.8075 1.2024 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.1211(6)
_cell_length_b                   16.2349(13)
_cell_length_c                   14.6055(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.9870(10)
_cell_angle_gamma                90
_cell_volume                     1672.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    260
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0831 before and 0.0387 after correction. The Ratio of minimum to maximum transmission is 0.7490. 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    2.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10087
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.159
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      260
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2006
_reflns_number_total             2153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.6201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.01988(6) Uani 1 2 d S T P . .
Ag1 Ag 0.000000 0.51330(2) 0.750000 0.03292(7) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.67145(2) 0.250000 0.03470(7) Uani 1 2 d S T P . .
N1 N 0.3152(3) 0.51135(12) 0.61481(14) 0.0386(4) Uani 1 1 d . . . . .
N2 N 0.3045(2) 0.59883(12) 0.41717(12) 0.0357(4) Uani 1 1 d . . . . .
N3 N 0.3087(2) 0.38807(10) 0.43242(11) 0.0268(3) Uani 1 1 d . . . . .
N4 N 0.3002(3) 0.27120(11) 0.33453(13) 0.0393(4) Uani 1 1 d . . . . .
C1 C 0.2077(3) 0.51788(13) 0.66508(15) 0.0316(4) Uani 1 1 d . . . . .
C2 C 0.2003(3) 0.63019(12) 0.36226(14) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.3782(3) 0.33984(13) 0.37201(15) 0.0340(4) Uani 1 1 d . . . . .
H3 H 0.493222 0.355649 0.354055 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1347(3) 0.24976(13) 0.36091(16) 0.0401(5) Uani 1 1 d . . . . .
H4 H 0.076198 0.201534 0.337400 0.048 Uiso 1 1 calc R . . . .
C5 C 0.0483(3) 0.29592(14) 0.42099(17) 0.0398(5) Uani 1 1 d . . . . .
H5 H -0.068421 0.280777 0.437459 0.048 Uiso 1 1 calc R . . . .
C6 C 0.1414(3) 0.36614(13) 0.45641(15) 0.0326(4) Uani 1 1 d . . . . .
H6 H 0.086426 0.398775 0.497779 0.039 Uiso 1 1 calc R . . . .


_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
Cd1 N1 2.278(2) 5_666 ?
Cd1 N1 2.278(2) . ?
Cd1 N2 2.3467(17) . ?
Cd1 N2 2.3468(17) 5_666 ?
Cd1 N3 2.3996(15) 5_666 ?
Cd1 N3 2.3996(15) . ?
Ag1 Ag2 2.9994(4) 5_566 ?
Ag1 C1 2.060(2) . ?
Ag1 C1 2.060(2) 2_556 ?
Ag2 N4 2.5805(18) 3_455 ?
Ag2 N4 2.5805(18) 4 ?
Ag2 C2 2.126(2) 2 ?
Ag2 C2 2.126(2) . ?
N1 C1 1.137(3) . ?
N2 C2 1.135(3) . ?
N3 C3 1.326(3) . ?
N3 C6 1.336(2) . ?
N4 C3 1.329(3) . ?
N4 C4 1.336(3) . ?
C4 C5 1.364(3) . ?
C5 C6 1.382(3) . ?

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 Cd1 N1 180.0 5_666 . ?
N1 Cd1 N2 92.16(7) . 5_666 ?
N1 Cd1 N2 92.16(7) 5_666 . ?
N1 Cd1 N2 87.84(7) . . ?
N1 Cd1 N2 87.84(7) 5_666 5_666 ?
N1 Cd1 N3 90.64(6) . . ?
N1 Cd1 N3 90.64(6) 5_666 5_666 ?
N1 Cd1 N3 89.36(6) 5_666 . ?
N1 Cd1 N3 89.36(6) . 5_666 ?
N2 Cd1 N2 180.0 . 5_666 ?
N2 Cd1 N3 87.50(6) 5_666 . ?
N2 Cd1 N3 92.50(6) 5_666 5_666 ?
N2 Cd1 N3 87.50(6) . 5_666 ?
N2 Cd1 N3 92.50(6) . . ?
N3 Cd1 N3 180.00(7) . 5_666 ?
C1 Ag1 Ag2 92.07(6) 2_556 5_566 ?
C1 Ag1 Ag2 92.07(6) . 5_566 ?
C1 Ag1 C1 175.86(12) . 2_556 ?
N4 Ag2 Ag1 128.87(4) 4 5_566 ?
N4 Ag2 Ag1 128.87(4) 3_455 5_566 ?
N4 Ag2 N4 102.26(9) 4 3_455 ?
C2 Ag2 Ag1 71.64(5) . 5_566 ?
C2 Ag2 Ag1 71.64(5) 2 5_566 ?
C2 Ag2 N4 102.20(7) . 4 ?
C2 Ag2 N4 100.61(7) 2 4 ?
C2 Ag2 N4 100.61(7) . 3_455 ?
C2 Ag2 N4 102.20(7) 2 3_455 ?
C2 Ag2 C2 143.28(10) 2 . ?
C1 N1 Cd1 173.0(2) . . ?
C2 N2 Cd1 162.53(18) . . ?
C3 N3 Cd1 118.54(13) . . ?
C3 N3 C6 116.49(17) . . ?
C6 N3 Cd1 124.75(13) . . ?
C3 N4 Ag2 119.79(14) . 3_545 ?
C3 N4 C4 115.77(18) . . ?
C4 N4 Ag2 122.79(14) . 3_545 ?
N1 C1 Ag1 171.87(18) . . ?
N2 C2 Ag2 171.50(18) . . ?
N3 C3 N4 126.59(19) . . ?
N4 C4 C5 122.50(19) . . ?
C4 C5 C6 117.26(19) . . ?
N3 C6 C5 121.36(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
