# Supplementary Information (SI) for Dalton Transactions.
# 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_shelxl_trans
_database_code_depnum_ccdc_archive 'CCDC 2431540'
loop_
_audit_author_name
_audit_author_address
'Shinnosuke Horiuchi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-03-15 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H78 Ag4 N16 Pd'
_chemical_formula_weight         2017.64

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.946(3)
_cell_length_b                   19.482(3)
_cell_length_c                   18.327(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8550.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    23219
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            67668
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9759
_reflns_number_gt                8699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+10.2060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9759
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.500000 0.41338(2) 0.750000 0.01261(9) Uani 1 2 d S T P . .
Ag1 Ag 0.37565(2) 0.34039(2) 0.71514(2) 0.01653(8) Uani 1 1 d . . . . .
Ag2 Ag 0.38079(2) 0.49443(2) 0.79959(2) 0.01478(8) Uani 1 1 d . . . . .
N11 N 0.49440(12) 0.33707(14) 0.67453(16) 0.0142(6) Uani 1 1 d . . . . .
N12 N 0.45091(12) 0.29255(14) 0.68464(16) 0.0150(6) Uani 1 1 d . . . . .
C13 C 0.46169(15) 0.23521(18) 0.64570(19) 0.0165(7) Uani 1 1 d . . . . .
C14 C 0.51270(15) 0.24199(18) 0.61024(19) 0.0177(7) Uani 1 1 d . . . . .
H14 H 0.530401 0.209379 0.579405 0.021 Uiso 1 1 calc R U . . .
C15 C 0.53237(15) 0.30692(17) 0.62958(18) 0.0156(7) Uani 1 1 d . . . . .
C131 C 0.42425(15) 0.17503(18) 0.64776(19) 0.0172(7) Uani 1 1 d . . . . .
C132 C 0.41959(17) 0.13133(19) 0.5881(2) 0.0236(8) Uani 1 1 d . . . . .
H132 H 0.439240 0.141685 0.544416 0.028 Uiso 1 1 calc R U . . .
C133 C 0.38652(19) 0.0726(2) 0.5914(3) 0.0319(10) Uani 1 1 d . . . . .
H133 H 0.383167 0.043698 0.549852 0.038 Uiso 1 1 calc R U . . .
C134 C 0.35863(18) 0.0564(2) 0.6550(3) 0.0338(10) Uani 1 1 d . . . . .
H134 H 0.336297 0.016132 0.657493 0.041 Uiso 1 1 calc R U . . .
C135 C 0.36334(19) 0.0988(2) 0.7148(3) 0.0351(10) Uani 1 1 d . . . . .
H135 H 0.344354 0.087484 0.758730 0.042 Uiso 1 1 calc R U . . .
C136 C 0.39569(18) 0.1583(2) 0.7116(2) 0.0265(9) Uani 1 1 d . . . . .
H136 H 0.398268 0.187462 0.753045 0.032 Uiso 1 1 calc R U . . .
C151 C 0.58523(15) 0.33897(17) 0.60668(18) 0.0158(7) Uani 1 1 d . . . . .
C152 C 0.63510(15) 0.30209(18) 0.61249(19) 0.0178(7) Uani 1 1 d . . . . .
H152 H 0.634795 0.257469 0.633387 0.021 Uiso 1 1 calc R U . . .
C153 C 0.68531(16) 0.3301(2) 0.5879(2) 0.0207(8) Uani 1 1 d . . . . .
H153 H 0.719023 0.304758 0.592471 0.025 Uiso 1 1 calc R U . . .
C154 C 0.68595(16) 0.39498(19) 0.55693(19) 0.0208(8) Uani 1 1 d . . . . .
H154 H 0.720132 0.414101 0.540223 0.025 Uiso 1 1 calc R U . . .
C155 C 0.63670(16) 0.43207(19) 0.55025(19) 0.0187(7) Uani 1 1 d . . . . .
H155 H 0.637350 0.476594 0.529122 0.022 Uiso 1 1 calc R U . . .
C156 C 0.58622(16) 0.40430(18) 0.57443(18) 0.0173(7) Uani 1 1 d . . . . .
H156 H 0.552568 0.429615 0.569050 0.021 Uiso 1 1 calc R U . . .
N21 N 0.50319(12) 0.48977(14) 0.82537(16) 0.0143(6) Uani 1 1 d . . . . .
N22 N 0.46004(12) 0.53575(14) 0.82099(15) 0.0139(6) Uani 1 1 d . . . . .
C23 C 0.47477(15) 0.59311(17) 0.85742(18) 0.0150(7) Uani 1 1 d . . . . .
C24 C 0.52857(16) 0.58463(18) 0.88557(19) 0.0175(7) Uani 1 1 d . . . . .
H24 H 0.549475 0.616663 0.913528 0.021 Uiso 1 1 calc R U . . .
C25 C 0.54493(15) 0.51931(17) 0.86392(18) 0.0155(7) Uani 1 1 d . . . . .
C231 C 0.43800(15) 0.65332(17) 0.86047(19) 0.0166(7) Uani 1 1 d . . . . .
C232 C 0.40771(17) 0.6731(2) 0.7992(2) 0.0228(8) Uani 1 1 d . . . . .
H232 H 0.410191 0.646890 0.755620 0.027 Uiso 1 1 calc R U . . .
C233 C 0.37379(16) 0.7312(2) 0.8012(2) 0.0250(8) Uani 1 1 d . . . . .
H233 H 0.353643 0.744509 0.758895 0.030 Uiso 1 1 calc R U . . .
C234 C 0.36925(17) 0.7693(2) 0.8641(2) 0.0277(9) Uani 1 1 d . . . . .
H234 H 0.345712 0.808580 0.865369 0.033 Uiso 1 1 calc R U . . .
C235 C 0.39911(18) 0.7503(2) 0.9256(2) 0.0280(9) Uani 1 1 d . . . . .
H235 H 0.396042 0.776689 0.968987 0.034 Uiso 1 1 calc R U . . .
C236 C 0.43369(17) 0.69268(19) 0.9241(2) 0.0231(8) Uani 1 1 d . . . . .
H236 H 0.454310 0.680142 0.966361 0.028 Uiso 1 1 calc R U . . .
C251 C 0.59917(15) 0.48662(18) 0.88254(18) 0.0160(7) Uani 1 1 d . . . . .
C252 C 0.60182(16) 0.42420(18) 0.92040(19) 0.0192(7) Uani 1 1 d . . . . .
H252 H 0.568659 0.398782 0.929292 0.023 Uiso 1 1 calc R U . . .
C253 C 0.65310(17) 0.39937(19) 0.9450(2) 0.0222(8) Uani 1 1 d . . . . .
H253 H 0.654870 0.357014 0.970606 0.027 Uiso 1 1 calc R U . . .
C254 C 0.70164(16) 0.4367(2) 0.9321(2) 0.0229(8) Uani 1 1 d . . . . .
H254 H 0.736474 0.420016 0.949513 0.028 Uiso 1 1 calc R U . . .
C255 C 0.69937(15) 0.4980(2) 0.8940(2) 0.0197(8) Uani 1 1 d . . . . .
H255 H 0.732679 0.522855 0.884383 0.024 Uiso 1 1 calc R U . . .
C256 C 0.64836(15) 0.52295(19) 0.86974(19) 0.0170(7) Uani 1 1 d . . . . .
H256 H 0.646946 0.565321 0.844147 0.020 Uiso 1 1 calc R U . . .
N31 N 0.30070(12) 0.39057(15) 0.74174(15) 0.0149(6) Uani 1 1 d . . . . .
N32 N 0.30242(12) 0.44963(15) 0.78186(15) 0.0149(6) Uani 1 1 d . . . . .
C33 C 0.24967(15) 0.46736(18) 0.79862(18) 0.0164(7) Uani 1 1 d . . . . .
C34 C 0.21305(15) 0.41993(18) 0.7676(2) 0.0181(7) Uani 1 1 d . . . . .
H34 H 0.173434 0.419801 0.770338 0.022 Uiso 1 1 calc R U . . .
C35 C 0.24712(15) 0.37284(18) 0.73186(19) 0.0167(7) Uani 1 1 d . . . . .
C331 C 0.23615(15) 0.52727(18) 0.84454(19) 0.0168(7) Uani 1 1 d . . . . .
C332 C 0.26643(16) 0.58844(19) 0.8412(2) 0.0215(8) Uani 1 1 d . . . . .
H332 H 0.297658 0.591869 0.809482 0.026 Uiso 1 1 calc R U . . .
C333 C 0.25135(17) 0.6442(2) 0.8839(2) 0.0247(8) Uani 1 1 d . . . . .
H333 H 0.272512 0.685412 0.881462 0.030 Uiso 1 1 calc R U . . .
C334 C 0.20565(18) 0.6403(2) 0.9299(2) 0.0257(8) Uani 1 1 d . . . . .
H334 H 0.195239 0.678780 0.958586 0.031 Uiso 1 1 calc R U . . .
C335 C 0.17524(17) 0.5802(2) 0.9339(2) 0.0249(8) Uani 1 1 d . . . . .
H335 H 0.143934 0.577339 0.965614 0.030 Uiso 1 1 calc R U . . .
C336 C 0.19037(16) 0.52396(19) 0.8917(2) 0.0213(8) Uani 1 1 d . . . . .
H336 H 0.169335 0.482736 0.894983 0.026 Uiso 1 1 calc R U . . .
C351 C 0.23060(16) 0.31271(19) 0.6883(2) 0.0200(8) Uani 1 1 d . . . . .
C352 C 0.25829(18) 0.2498(2) 0.6940(2) 0.0267(9) Uani 1 1 d . . . . .
H352 H 0.289125 0.245464 0.726256 0.032 Uiso 1 1 calc R U . . .
C353 C 0.24142(19) 0.1936(2) 0.6532(2) 0.0340(10) Uani 1 1 d . . . . .
H353 H 0.260436 0.151000 0.657729 0.041 Uiso 1 1 calc R U . . .
C354 C 0.1969(2) 0.1999(2) 0.6060(2) 0.0332(10) Uani 1 1 d . . . . .
H354 H 0.185284 0.161420 0.577924 0.040 Uiso 1 1 calc R U . . .
C355 C 0.16899(19) 0.2614(2) 0.5992(2) 0.0291(9) Uani 1 1 d . . . . .
H355 H 0.138412 0.265369 0.566430 0.035 Uiso 1 1 calc R U . . .
C356 C 0.18572(17) 0.3178(2) 0.6404(2) 0.0235(8) Uani 1 1 d . . . . .
H356 H 0.166300 0.360061 0.635848 0.028 Uiso 1 1 calc R U . . .
N1S N 0.57036(18) -0.0719(2) 0.7089(3) 0.0543(12) Uani 1 1 d . . . . .
C1S C 0.55178(19) -0.0249(3) 0.6807(3) 0.0439(12) Uani 1 1 d . . . . .
C2S C 0.5273(3) 0.0353(3) 0.6459(4) 0.0667(18) Uani 1 1 d . . . . .
H2SA H 0.531802 0.031838 0.592886 0.100 Uiso 1 1 calc R U . . .
H2SB H 0.546157 0.076759 0.663545 0.100 Uiso 1 1 calc R U . . .
H2SC H 0.487466 0.037828 0.657914 0.100 Uiso 1 1 calc R U . . .
N2S N 0.4554(2) -0.1140(3) 0.5408(2) 0.0543(12) Uani 1 1 d . . . . .
C3S C 0.4623(2) -0.1470(3) 0.5920(3) 0.0385(11) Uani 1 1 d . . . . .
C4S C 0.4709(2) -0.1882(3) 0.6573(3) 0.0404(11) Uani 1 1 d . . . . .
H4SA H 0.455647 -0.234344 0.649555 0.061 Uiso 1 1 calc R U . . .
H4SB H 0.451911 -0.166623 0.698735 0.061 Uiso 1 1 calc R U . . .
H4SC H 0.510981 -0.191542 0.667649 0.061 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
Pd1 N21 2.032(3) 3_656 ?
Pd1 N21 2.032(3) . ?
Pd1 N11 2.035(3) . ?
Pd1 N11 2.035(3) 3_656 ?
Ag1 N31 2.101(3) . ?
Ag1 N12 2.105(3) . ?
Ag1 Ag2 3.3790(5) . ?
Ag2 N32 2.095(3) . ?
Ag2 N22 2.098(3) . ?
N11 C15 1.360(4) . ?
N11 N12 1.368(4) . ?
N12 C13 1.350(4) . ?
C13 C14 1.390(5) . ?
C13 C131 1.476(5) . ?
C14 C15 1.396(5) . ?
C15 C151 1.473(5) . ?
C131 C132 1.391(5) . ?
C131 C136 1.394(5) . ?
C132 C133 1.393(5) . ?
C133 C134 1.380(7) . ?
C134 C135 1.379(7) . ?
C135 C136 1.395(6) . ?
C151 C152 1.398(5) . ?
C151 C156 1.403(5) . ?
C152 C153 1.395(5) . ?
C153 C154 1.386(5) . ?
C154 C155 1.389(5) . ?
C155 C156 1.397(5) . ?
N21 C25 1.352(4) . ?
N21 N22 1.370(4) . ?
N22 C23 1.349(4) . ?
C23 C24 1.398(5) . ?
C23 C231 1.468(5) . ?
C24 C25 1.389(5) . ?
C25 C251 1.486(5) . ?
C231 C232 1.392(5) . ?
C231 C236 1.400(5) . ?
C232 C233 1.393(5) . ?
C233 C234 1.376(6) . ?
C234 C235 1.385(6) . ?
C235 C236 1.396(5) . ?
C251 C256 1.394(5) . ?
C251 C252 1.402(5) . ?
C252 C253 1.395(5) . ?
C253 C254 1.391(6) . ?
C254 C255 1.385(6) . ?
C255 C256 1.388(5) . ?
N31 C35 1.341(5) . ?
N31 N32 1.366(4) . ?
N32 C33 1.345(5) . ?
C33 C34 1.395(5) . ?
C33 C331 1.475(5) . ?
C34 C35 1.392(5) . ?
C35 C351 1.472(5) . ?
C331 C332 1.396(5) . ?
C331 C336 1.398(5) . ?
C332 C333 1.386(5) . ?
C333 C334 1.384(6) . ?
C334 C335 1.380(6) . ?
C335 C336 1.389(5) . ?
C351 C356 1.390(5) . ?
C351 C352 1.398(5) . ?
C352 C353 1.386(6) . ?
C353 C354 1.379(6) . ?
C354 C355 1.378(6) . ?
C355 C356 1.392(5) . ?
N1S C1S 1.142(6) . ?
C1S C2S 1.458(7) . ?
N2S C3S 1.150(6) . ?
C3S C4S 1.456(7) . ?

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
N21 Pd1 N21 85.82(16) 3_656 . ?
N21 Pd1 N11 94.05(12) 3_656 . ?
N21 Pd1 N11 178.38(12) . . ?
N21 Pd1 N11 178.38(12) 3_656 3_656 ?
N21 Pd1 N11 94.04(12) . 3_656 ?
N11 Pd1 N11 86.13(16) . 3_656 ?
N31 Ag1 N12 177.68(11) . . ?
N31 Ag1 Ag2 60.76(8) . . ?
N12 Ag1 Ag2 118.93(8) . . ?
N32 Ag2 N22 177.33(11) . . ?
N32 Ag2 Ag1 61.72(8) . . ?
N22 Ag2 Ag1 117.34(8) . . ?
C15 N11 N12 108.5(3) . . ?
C15 N11 Pd1 133.1(2) . . ?
N12 N11 Pd1 114.9(2) . . ?
C13 N12 N11 107.9(3) . . ?
C13 N12 Ag1 132.1(2) . . ?
N11 N12 Ag1 114.0(2) . . ?
N12 C13 C14 109.7(3) . . ?
N12 C13 C131 121.8(3) . . ?
C14 C13 C131 128.4(3) . . ?
C13 C14 C15 105.3(3) . . ?
N11 C15 C14 108.6(3) . . ?
N11 C15 C151 124.3(3) . . ?
C14 C15 C151 127.0(3) . . ?
C132 C131 C136 118.5(3) . . ?
C132 C131 C13 121.0(3) . . ?
C136 C131 C13 120.3(3) . . ?
C131 C132 C133 121.0(4) . . ?
C134 C133 C132 120.0(4) . . ?
C135 C134 C133 119.7(4) . . ?
C134 C135 C136 120.7(4) . . ?
C131 C136 C135 120.1(4) . . ?
C152 C151 C156 118.9(3) . . ?
C152 C151 C15 119.7(3) . . ?
C156 C151 C15 121.3(3) . . ?
C153 C152 C151 120.7(3) . . ?
C154 C153 C152 119.9(4) . . ?
C153 C154 C155 120.1(3) . . ?
C154 C155 C156 120.4(3) . . ?
C155 C156 C151 120.0(3) . . ?
C25 N21 N22 108.0(3) . . ?
C25 N21 Pd1 134.0(2) . . ?
N22 N21 Pd1 114.2(2) . . ?
C23 N22 N21 108.4(3) . . ?
C23 N22 Ag2 130.3(2) . . ?
N21 N22 Ag2 116.2(2) . . ?
N22 C23 C24 109.0(3) . . ?
N22 C23 C231 121.6(3) . . ?
C24 C23 C231 129.3(3) . . ?
C25 C24 C23 105.2(3) . . ?
N21 C25 C24 109.3(3) . . ?
N21 C25 C251 125.7(3) . . ?
C24 C25 C251 125.0(3) . . ?
C232 C231 C236 118.8(3) . . ?
C232 C231 C23 120.2(3) . . ?
C236 C231 C23 120.9(3) . . ?
C231 C232 C233 120.5(4) . . ?
C234 C233 C232 120.5(4) . . ?
C233 C234 C235 119.7(4) . . ?
C234 C235 C236 120.4(4) . . ?
C235 C236 C231 120.0(4) . . ?
C256 C251 C252 119.0(3) . . ?
C256 C251 C25 118.8(3) . . ?
C252 C251 C25 121.7(3) . . ?
C253 C252 C251 120.1(4) . . ?
C254 C253 C252 120.0(4) . . ?
C255 C254 C253 120.2(3) . . ?
C254 C255 C256 119.9(3) . . ?
C255 C256 C251 120.8(3) . . ?
C35 N31 N32 108.6(3) . . ?
C35 N31 Ag1 131.8(2) . . ?
N32 N31 Ag1 119.4(2) . . ?
C33 N32 N31 108.1(3) . . ?
C33 N32 Ag2 134.3(2) . . ?
N31 N32 Ag2 117.5(2) . . ?
N32 C33 C34 109.1(3) . . ?
N32 C33 C331 122.7(3) . . ?
C34 C33 C331 128.2(3) . . ?
C35 C34 C33 105.1(3) . . ?
N31 C35 C34 109.1(3) . . ?
N31 C35 C351 122.4(3) . . ?
C34 C35 C351 128.5(3) . . ?
C332 C331 C336 118.2(3) . . ?
C332 C331 C33 122.5(3) . . ?
C336 C331 C33 119.3(3) . . ?
C333 C332 C331 120.6(4) . . ?
C334 C333 C332 120.4(4) . . ?
C335 C334 C333 119.8(4) . . ?
C334 C335 C336 120.1(4) . . ?
C335 C336 C331 120.8(4) . . ?
C356 C351 C352 118.4(4) . . ?
C356 C351 C35 119.6(3) . . ?
C352 C351 C35 122.0(4) . . ?
C353 C352 C351 121.0(4) . . ?
C354 C353 C352 119.6(4) . . ?
C355 C354 C353 120.6(4) . . ?
C354 C355 C356 119.9(4) . . ?
C351 C356 C355 120.6(4) . . ?
N1S C1S C2S 178.8(7) . . ?
N2S C3S C4S 179.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N11 N12 C13 -0.4(4) . . . . ?
Pd1 N11 N12 C13 -162.1(2) . . . . ?
C15 N11 N12 Ag1 -156.7(2) . . . . ?
Pd1 N11 N12 Ag1 41.6(3) . . . . ?
N11 N12 C13 C14 0.4(4) . . . . ?
Ag1 N12 C13 C14 150.7(3) . . . . ?
N11 N12 C13 C131 176.7(3) . . . . ?
Ag1 N12 C13 C131 -33.0(5) . . . . ?
N12 C13 C14 C15 -0.2(4) . . . . ?
C131 C13 C14 C15 -176.2(3) . . . . ?
N12 N11 C15 C14 0.3(4) . . . . ?
Pd1 N11 C15 C14 157.4(3) . . . . ?
N12 N11 C15 C151 -179.4(3) . . . . ?
Pd1 N11 C15 C151 -22.3(5) . . . . ?
C13 C14 C15 N11 -0.1(4) . . . . ?
C13 C14 C15 C151 179.6(3) . . . . ?
N12 C13 C131 C132 150.7(4) . . . . ?
C14 C13 C131 C132 -33.7(6) . . . . ?
N12 C13 C131 C136 -33.7(5) . . . . ?
C14 C13 C131 C136 141.9(4) . . . . ?
C136 C131 C132 C133 0.9(6) . . . . ?
C13 C131 C132 C133 176.6(4) . . . . ?
C131 C132 C133 C134 -1.2(6) . . . . ?
C132 C133 C134 C135 0.5(7) . . . . ?
C133 C134 C135 C136 0.5(7) . . . . ?
C132 C131 C136 C135 0.1(6) . . . . ?
C13 C131 C136 C135 -175.7(4) . . . . ?
C134 C135 C136 C131 -0.7(7) . . . . ?
N11 C15 C151 C152 130.7(4) . . . . ?
C14 C15 C151 C152 -48.9(5) . . . . ?
N11 C15 C151 C156 -53.7(5) . . . . ?
C14 C15 C151 C156 126.7(4) . . . . ?
C156 C151 C152 C153 1.2(5) . . . . ?
C15 C151 C152 C153 176.9(3) . . . . ?
C151 C152 C153 C154 -0.5(5) . . . . ?
C152 C153 C154 C155 0.0(5) . . . . ?
C153 C154 C155 C156 -0.2(5) . . . . ?
C154 C155 C156 C151 1.0(5) . . . . ?
C152 C151 C156 C155 -1.4(5) . . . . ?
C15 C151 C156 C155 -177.1(3) . . . . ?
C25 N21 N22 C23 -0.7(4) . . . . ?
Pd1 N21 N22 C23 -162.2(2) . . . . ?
C25 N21 N22 Ag2 -158.3(2) . . . . ?
Pd1 N21 N22 Ag2 40.3(3) . . . . ?
N21 N22 C23 C24 0.4(4) . . . . ?
Ag2 N22 C23 C24 153.7(3) . . . . ?
N21 N22 C23 C231 177.7(3) . . . . ?
Ag2 N22 C23 C231 -29.0(5) . . . . ?
N22 C23 C24 C25 0.0(4) . . . . ?
C231 C23 C24 C25 -177.0(4) . . . . ?
N22 N21 C25 C24 0.8(4) . . . . ?
Pd1 N21 C25 C24 157.0(3) . . . . ?
N22 N21 C25 C251 178.9(3) . . . . ?
Pd1 N21 C25 C251 -24.9(5) . . . . ?
C23 C24 C25 N21 -0.5(4) . . . . ?
C23 C24 C25 C251 -178.7(3) . . . . ?
N22 C23 C231 C232 -39.2(5) . . . . ?
C24 C23 C231 C232 137.4(4) . . . . ?
N22 C23 C231 C236 142.3(4) . . . . ?
C24 C23 C231 C236 -41.1(6) . . . . ?
C236 C231 C232 C233 0.1(6) . . . . ?
C23 C231 C232 C233 -178.5(4) . . . . ?
C231 C232 C233 C234 -0.7(6) . . . . ?
C232 C233 C234 C235 0.7(6) . . . . ?
C233 C234 C235 C236 -0.1(6) . . . . ?
C234 C235 C236 C231 -0.5(6) . . . . ?
C232 C231 C236 C235 0.5(6) . . . . ?
C23 C231 C236 C235 179.1(4) . . . . ?
N21 C25 C251 C256 131.5(4) . . . . ?
C24 C25 C251 C256 -50.6(5) . . . . ?
N21 C25 C251 C252 -56.3(5) . . . . ?
C24 C25 C251 C252 121.6(4) . . . . ?
C256 C251 C252 C253 0.3(5) . . . . ?
C25 C251 C252 C253 -171.9(3) . . . . ?
C251 C252 C253 C254 0.1(5) . . . . ?
C252 C253 C254 C255 -0.9(5) . . . . ?
C253 C254 C255 C256 1.2(5) . . . . ?
C254 C255 C256 C251 -0.8(5) . . . . ?
C252 C251 C256 C255 0.0(5) . . . . ?
C25 C251 C256 C255 172.5(3) . . . . ?
C35 N31 N32 C33 1.8(4) . . . . ?
Ag1 N31 N32 C33 -173.1(2) . . . . ?
C35 N31 N32 Ag2 -175.5(2) . . . . ?
Ag1 N31 N32 Ag2 9.7(3) . . . . ?
N31 N32 C33 C34 -1.3(4) . . . . ?
Ag2 N32 C33 C34 175.3(2) . . . . ?
N31 N32 C33 C331 177.3(3) . . . . ?
Ag2 N32 C33 C331 -6.2(5) . . . . ?
N32 C33 C34 C35 0.3(4) . . . . ?
C331 C33 C34 C35 -178.1(3) . . . . ?
N32 N31 C35 C34 -1.6(4) . . . . ?
Ag1 N31 C35 C34 172.4(2) . . . . ?
N32 N31 C35 C351 177.6(3) . . . . ?
Ag1 N31 C35 C351 -8.4(5) . . . . ?
C33 C34 C35 N31 0.8(4) . . . . ?
C33 C34 C35 C351 -178.3(3) . . . . ?
N32 C33 C331 C332 36.9(5) . . . . ?
C34 C33 C331 C332 -144.9(4) . . . . ?
N32 C33 C331 C336 -145.1(4) . . . . ?
C34 C33 C331 C336 33.1(5) . . . . ?
C336 C331 C332 C333 0.1(5) . . . . ?
C33 C331 C332 C333 178.1(3) . . . . ?
C331 C332 C333 C334 -0.6(6) . . . . ?
C332 C333 C334 C335 0.7(6) . . . . ?
C333 C334 C335 C336 -0.2(6) . . . . ?
C334 C335 C336 C331 -0.3(6) . . . . ?
C332 C331 C336 C335 0.3(5) . . . . ?
C33 C331 C336 C335 -177.8(3) . . . . ?
N31 C35 C351 C356 -137.6(4) . . . . ?
C34 C35 C351 C356 41.4(5) . . . . ?
N31 C35 C351 C352 43.2(5) . . . . ?
C34 C35 C351 C352 -137.7(4) . . . . ?
C356 C351 C352 C353 -0.2(6) . . . . ?
C35 C351 C352 C353 179.0(4) . . . . ?
C351 C352 C353 C354 0.4(6) . . . . ?
C352 C353 C354 C355 -0.1(6) . . . . ?
C353 C354 C355 C356 -0.2(6) . . . . ?
C352 C351 C356 C355 -0.1(6) . . . . ?
C35 C351 C356 C355 -179.4(3) . . . . ?
C354 C355 C356 C351 0.4(6) . . . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.182



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_2361a
_database_code_depnum_ccdc_archive 'CCDC 2431541'
loop_
_audit_author_name
_audit_author_address
'Shinnosuke Horiuchi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-03-15 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C104 H94 Ag4 Cl6 N12 Pd'
_chemical_formula_moiety         'C104 H94 Ag4 Cl6 N12 Pd'
_chemical_formula_weight         2262.56
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_IT_number           70
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'
#------------------------------------------------------------------------------
_cell_length_a                   22.207(6)
_cell_length_b                   23.351(5)
_cell_length_c                   36.8272(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     19097(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12187
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9104.00
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            38064
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5439
_reflns_number_gt                4820
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1450
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5439
_refine_ls_number_parameters     286
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0636P)²+389.8302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Pd1 Pd 0.625000 0.625000 0.625000 0.01396(17) Uani 1 4 d S T P . .
Ag1 Ag 0.65093(2) 0.50003(2) 0.58282(2) 0.01782(13) Uani 1 1 d . . . . .
N11 N 0.68730(18) 0.62314(18) 0.58452(10) 0.0156(8) Uani 1 1 d . . . . .
N12 N 0.67918(19) 0.57870(18) 0.56055(11) 0.0175(8) Uani 1 1 d . . . . .
C13 C 0.7109(2) 0.5901(2) 0.53059(13) 0.0170(10) Uani 1 1 d . . . . .
C14 C 0.7411(2) 0.6416(2) 0.53474(13) 0.0199(10) Uani 1 1 d . . . . .
H14 H 0.767525 0.659196 0.517818 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7247(2) 0.6622(2) 0.56882(13) 0.0175(10) Uani 1 1 d . . . . .
C131 C 0.7088(2) 0.5522(2) 0.49800(13) 0.0189(10) Uani 1 1 d . . . . .
C132 C 0.6539(2) 0.5362(2) 0.48330(14) 0.0230(11) Uani 1 1 d . . . . .
H132 H 0.617498 0.546896 0.495022 0.028 Uiso 1 1 calc R U . . .
C133 C 0.6520(3) 0.5043(3) 0.45136(16) 0.0282(12) Uani 1 1 d . . . . .
H133 H 0.614118 0.493361 0.441648 0.034 Uiso 1 1 calc R U . . .
C134 C 0.7039(3) 0.4884(2) 0.43351(15) 0.0265(12) Uani 1 1 d . . . . .
C135 C 0.7590(3) 0.5052(3) 0.44822(16) 0.0317(13) Uani 1 1 d . . . . .
H135 H 0.795255 0.495011 0.436165 0.038 Uiso 1 1 calc R U . . .
C136 C 0.7617(3) 0.5366(3) 0.48006(15) 0.0270(12) Uani 1 1 d . . . . .
H136 H 0.799700 0.547497 0.489742 0.032 Uiso 1 1 calc R U . . .
C137 C 0.7010(3) 0.4546(3) 0.39868(16) 0.0406(16) Uani 1 1 d . . . . .
H13A H 0.741887 0.447143 0.389903 0.049 Uiso 1 1 calc R U . . .
H13B H 0.680387 0.418132 0.403120 0.049 Uiso 1 1 calc R U . . .
H13C H 0.678719 0.476519 0.380387 0.049 Uiso 1 1 calc R U . . .
C151 C 0.7420(2) 0.7177(2) 0.58469(14) 0.0196(10) Uani 1 1 d . . . . .
C152 C 0.7650(2) 0.7233(2) 0.61990(14) 0.0214(10) Uani 1 1 d . . . . .
H152 H 0.768546 0.690474 0.635020 0.026 Uiso 1 1 calc R U . . .
C153 C 0.7829(2) 0.7771(2) 0.63290(15) 0.0246(11) Uani 1 1 d . . . . .
H153 H 0.798137 0.780349 0.656908 0.029 Uiso 1 1 calc R U . . .
C154 C 0.7786(2) 0.8258(2) 0.61129(16) 0.0250(11) Uani 1 1 d . . . . .
C155 C 0.7578(2) 0.8201(2) 0.57591(16) 0.0265(12) Uani 1 1 d . . . . .
H155 H 0.755763 0.852700 0.560555 0.032 Uiso 1 1 calc R U . . .
C156 C 0.7398(2) 0.7666(2) 0.56278(15) 0.0227(11) Uani 1 1 d . . . . .
H156 H 0.725771 0.763421 0.538488 0.027 Uiso 1 1 calc R U . . .
C157 C 0.7953(3) 0.8846(3) 0.6262(2) 0.0389(15) Uani 1 1 d . . . . .
H15A H 0.809005 0.880793 0.651352 0.047 Uiso 1 1 calc R U . . .
H15B H 0.827571 0.901206 0.611408 0.047 Uiso 1 1 calc R U . . .
H15C H 0.759909 0.909711 0.625358 0.047 Uiso 1 1 calc R U . . .
N21 N 0.63231(19) 0.42039(18) 0.60705(11) 0.0183(8) Uani 1 1 d . . . . .
C22 C 0.6368(2) 0.3653(2) 0.59567(13) 0.0185(10) Uani 1 1 d . . . . .
C23 C 0.625000 0.3297(3) 0.625000 0.0197(14) Uani 1 2 d S T P . .
H23 H 0.624999 0.288979 0.624999 0.024 Uiso 1 2 calc R U P . .
C221 C 0.6505(2) 0.3496(2) 0.55798(14) 0.0190(10) Uani 1 1 d . . . . .
C222 C 0.6415(3) 0.3861(2) 0.52856(15) 0.0253(11) Uani 1 1 d . . . . .
H222 H 0.628030 0.424177 0.532711 0.030 Uiso 1 1 calc R U . . .
C223 C 0.6520(2) 0.3676(3) 0.49303(15) 0.0270(12) Uani 1 1 d . . . . .
H223 H 0.646057 0.393503 0.473476 0.032 Uiso 1 1 calc R U . . .
C224 C 0.6710(3) 0.3122(3) 0.48567(15) 0.0284(12) Uani 1 1 d . . . . .
C225 C 0.6815(3) 0.2757(3) 0.51523(16) 0.0300(13) Uani 1 1 d . . . . .
H225 H 0.695689 0.237934 0.510996 0.036 Uiso 1 1 calc R U . . .
C226 C 0.6714(3) 0.2938(2) 0.55038(15) 0.0256(11) Uani 1 1 d . . . . .
H226 H 0.678816 0.268170 0.569899 0.031 Uiso 1 1 calc R U . . .
C227 C 0.6799(3) 0.2920(3) 0.44696(16) 0.0390(15) Uani 1 1 d . . . . .
H22A H 0.693352 0.251975 0.447055 0.047 Uiso 1 1 calc R U . . .
H22B H 0.641802 0.294988 0.433704 0.047 Uiso 1 1 calc R U . . .
H22C H 0.710420 0.315819 0.435067 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6424(9) 0.0993(10) 0.5096(5) 0.071(5) Uiso 0.5 1 d . . P A -1
H1 H 0.636955 0.056911 0.511535 0.085 Uiso 1 1 calc R U . A -1
Cl1 Cl 0.5808(4) 0.1277(4) 0.4900(3) 0.125(3) Uiso 0.5 1 d . . P A -1
Cl2 Cl 0.7042(3) 0.1138(3) 0.4797(2) 0.0978(19) Uiso 0.5 1 d . . P A -1
Cl3 Cl 0.6532(3) 0.1262(4) 0.5515(2) 0.110(2) Uiso 0.5 1 d . . P A -1


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Pd1 N11 2.034(4) 2_566 ?
Pd1 N11 2.034(4) 4_665 ?
Pd1 N11 2.034(4) 3_656 ?
Pd1 N11 2.034(4) . ?
Ag1 N21 2.104(4) . ?
Ag1 N12 2.107(4) . ?
Ag1 Ag1 3.3134(7) 3_656 ?
N11 C15 1.362(6) . ?
N11 N12 1.374(6) . ?
N12 C13 1.335(6) . ?
C13 C14 1.386(7) . ?
C13 C131 1.492(7) . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C151 1.473(7) . ?
C131 C132 1.385(7) . ?
C131 C136 1.398(7) . ?
C132 C133 1.392(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.394(8) . ?
C134 C137 1.507(8) . ?
C135 C136 1.384(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C151 C156 1.399(7) . ?
C151 C152 1.400(7) . ?
C152 C153 1.402(8) . ?
C152 H152 0.9500 . ?
C153 C154 1.392(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.389(8) . ?
C154 C157 1.524(8) . ?
C155 C156 1.397(8) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
N21 C22 1.356(6) . ?
N21 N21 1.362(8) 3_656 ?
C22 C23 1.389(6) . ?
C22 C221 1.468(7) . ?
C23 H23 0.9500 . ?
C221 C222 1.393(7) . ?
C221 C226 1.411(7) . ?
C222 C223 1.398(7) . ?
C222 H222 0.9500 . ?
C223 C224 1.387(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.401(8) . ?
C224 C227 1.515(8) . ?
C225 C226 1.380(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C1 Cl3 1.68(2) . ?
C1 Cl1 1.68(2) . ?
C1 Cl2 1.79(2) . ?
C1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Pd1 N11 177.6(2) 2_566 4_665 ?
N11 Pd1 N11 85.8(2) 2_566 3_656 ?
N11 Pd1 N11 94.3(2) 4_665 3_656 ?
N11 Pd1 N11 94.3(2) 2_566 . ?
N11 Pd1 N11 85.8(2) 4_665 . ?
N11 Pd1 N11 177.5(2) 3_656 . ?
N21 Ag1 N12 173.82(16) . . ?
N21 Ag1 Ag1 62.22(11) . 3_656 ?
N12 Ag1 Ag1 117.93(11) . 3_656 ?
C15 N11 N12 108.2(4) . . ?
C15 N11 Pd1 135.3(3) . . ?
N12 N11 Pd1 113.4(3) . . ?
C13 N12 N11 108.1(4) . . ?
C13 N12 Ag1 130.7(3) . . ?
N11 N12 Ag1 116.6(3) . . ?
N12 C13 C14 109.7(4) . . ?
N12 C13 C131 122.0(4) . . ?
C14 C13 C131 128.2(4) . . ?
C13 C14 C15 105.8(4) . . ?
C13 C14 H14 127.1 . . ?
C15 C14 H14 127.1 . . ?
N11 C15 C14 108.1(4) . . ?
N11 C15 C151 125.4(4) . . ?
C14 C15 C151 126.4(4) . . ?
C132 C131 C136 119.0(5) . . ?
C132 C131 C13 120.2(5) . . ?
C136 C131 C13 120.6(5) . . ?
C131 C132 C133 120.1(5) . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 121.5(5) . . ?
C134 C133 H133 119.2 . . ?
C132 C133 H133 119.2 . . ?
C133 C134 C135 118.2(5) . . ?
C133 C134 C137 120.7(6) . . ?
C135 C134 C137 121.1(5) . . ?
C136 C135 C134 121.1(5) . . ?
C136 C135 H135 119.4 . . ?
C134 C135 H135 119.4 . . ?
C135 C136 C131 120.1(5) . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C134 C137 H13A 109.5 . . ?
C134 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C134 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C156 C151 C152 118.1(5) . . ?
C156 C151 C15 118.7(5) . . ?
C152 C151 C15 122.9(5) . . ?
C151 C152 C153 120.2(5) . . ?
C151 C152 H152 119.9 . . ?
C153 C152 H152 119.9 . . ?
C154 C153 C152 121.2(5) . . ?
C154 C153 H153 119.4 . . ?
C152 C153 H153 119.4 . . ?
C155 C154 C153 118.7(5) . . ?
C155 C154 C157 120.3(5) . . ?
C153 C154 C157 121.0(5) . . ?
C154 C155 C156 120.4(5) . . ?
C154 C155 H155 119.8 . . ?
C156 C155 H155 119.8 . . ?
C155 C156 C151 121.3(5) . . ?
C155 C156 H156 119.4 . . ?
C151 C156 H156 119.4 . . ?
C154 C157 H15A 109.5 . . ?
C154 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C154 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C22 N21 N21 108.5(3) . 3_656 ?
C22 N21 Ag1 133.8(3) . . ?
N21 N21 Ag1 117.31(12) 3_656 . ?
N21 C22 C23 108.3(4) . . ?
N21 C22 C221 123.0(4) . . ?
C23 C22 C221 128.6(5) . . ?
C22 C23 C22 106.3(6) 3_656 . ?
C22 C23 H23 126.9 3_656 . ?
C22 C23 H23 126.9 . . ?
C222 C221 C226 117.3(5) . . ?
C222 C221 C22 123.5(5) . . ?
C226 C221 C22 119.2(5) . . ?
C221 C222 C223 120.9(5) . . ?
C221 C222 H222 119.5 . . ?
C223 C222 H222 119.5 . . ?
C224 C223 C222 121.5(5) . . ?
C224 C223 H223 119.3 . . ?
C222 C223 H223 119.3 . . ?
C223 C224 C225 117.7(5) . . ?
C223 C224 C227 120.9(5) . . ?
C225 C224 C227 121.3(5) . . ?
C226 C225 C224 121.0(5) . . ?
C226 C225 H225 119.5 . . ?
C224 C225 H225 119.5 . . ?
C225 C226 C221 121.5(5) . . ?
C225 C226 H226 119.3 . . ?
C221 C226 H226 119.3 . . ?
C224 C227 H22A 109.5 . . ?
C224 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C224 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
Cl3 C1 Cl1 111.2(12) . . ?
Cl3 C1 Cl2 112.6(12) . . ?
Cl1 C1 Cl2 106.4(12) . . ?
Cl3 C1 H1 108.8 . . ?
Cl1 C1 H1 108.8 . . ?
Cl2 C1 H1 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N11 N12 C13 -0.1(5) . . . . ?
Pd1 N11 N12 C13 163.4(3) . . . . ?
C15 N11 N12 Ag1 158.5(3) . . . . ?
Pd1 N11 N12 Ag1 -38.0(4) . . . . ?
N11 N12 C13 C14 1.1(6) . . . . ?
Ag1 N12 C13 C14 -153.4(4) . . . . ?
N11 N12 C13 C131 -175.9(4) . . . . ?
Ag1 N12 C13 C131 29.6(7) . . . . ?
N12 C13 C14 C15 -1.6(6) . . . . ?
C131 C13 C14 C15 175.1(5) . . . . ?
N12 N11 C15 C14 -0.9(5) . . . . ?
Pd1 N11 C15 C14 -159.2(4) . . . . ?
N12 N11 C15 C151 176.3(5) . . . . ?
Pd1 N11 C15 C151 18.0(8) . . . . ?
C13 C14 C15 N11 1.6(6) . . . . ?
C13 C14 C15 C151 -175.6(5) . . . . ?
N12 C13 C131 C132 51.1(7) . . . . ?
C14 C13 C131 C132 -125.3(6) . . . . ?
N12 C13 C131 C136 -134.6(5) . . . . ?
C14 C13 C131 C136 49.0(8) . . . . ?
C136 C131 C132 C133 0.8(8) . . . . ?
C13 C131 C132 C133 175.3(5) . . . . ?
C131 C132 C133 C134 -0.5(9) . . . . ?
C132 C133 C134 C135 -0.3(9) . . . . ?
C132 C133 C134 C137 -179.2(6) . . . . ?
C133 C134 C135 C136 0.7(9) . . . . ?
C137 C134 C135 C136 179.6(6) . . . . ?
C134 C135 C136 C131 -0.3(9) . . . . ?
C132 C131 C136 C135 -0.4(8) . . . . ?
C13 C131 C136 C135 -174.8(5) . . . . ?
N11 C15 C151 C156 -133.4(5) . . . . ?
C14 C15 C151 C156 43.3(8) . . . . ?
N11 C15 C151 C152 51.7(7) . . . . ?
C14 C15 C151 C152 -131.6(6) . . . . ?
C156 C151 C152 C153 2.5(7) . . . . ?
C15 C151 C152 C153 177.5(5) . . . . ?
C151 C152 C153 C154 -0.5(8) . . . . ?
C152 C153 C154 C155 -1.8(8) . . . . ?
C152 C153 C154 C157 177.0(5) . . . . ?
C153 C154 C155 C156 1.9(8) . . . . ?
C157 C154 C155 C156 -176.9(5) . . . . ?
C154 C155 C156 C151 0.2(8) . . . . ?
C152 C151 C156 C155 -2.4(8) . . . . ?
C15 C151 C156 C155 -177.6(5) . . . . ?
N21 N21 C22 C23 -0.2(6) 3_656 . . . ?
Ag1 N21 C22 C23 172.8(3) . . . . ?
N21 N21 C22 C221 178.3(5) 3_656 . . . ?
Ag1 N21 C22 C221 -8.7(8) . . . . ?
N21 C22 C23 C22 0.1(2) . . . 3_656 ?
C221 C22 C23 C22 -178.4(6) . . . 3_656 ?
N21 C22 C221 C222 -21.1(8) . . . . ?
C23 C22 C221 C222 157.2(5) . . . . ?
N21 C22 C221 C226 161.7(5) . . . . ?
C23 C22 C221 C226 -20.1(8) . . . . ?
C226 C221 C222 C223 1.0(8) . . . . ?
C22 C221 C222 C223 -176.3(5) . . . . ?
C221 C222 C223 C224 0.8(9) . . . . ?
C222 C223 C224 C225 -2.2(9) . . . . ?
C222 C223 C224 C227 177.6(6) . . . . ?
C223 C224 C225 C226 1.9(9) . . . . ?
C227 C224 C225 C226 -177.9(6) . . . . ?
C224 C225 C226 C221 -0.1(9) . . . . ?
C222 C221 C226 C225 -1.4(8) . . . . ?
C22 C221 C226 C225 176.1(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
