# Supplementary Information (SI) for RSC Mechanochemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2378017'
loop_
_audit_author_name
_audit_author_address
'wang peiyi'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2025-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
liufz@shanghaitech.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H30 N4 Pd, 2(C2 H6 O S), 1.5(N O3), 1[C3H7NO]'
_chemical_formula_sum            'C33 H49 N6.50 O7.50 Pd S2'
_chemical_formula_weight         827.30
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.9449(8)
_cell_length_b                   29.5802(13)
_cell_length_c                   16.4169(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.000(2)
_cell_angle_gamma                90
_cell_volume                     8021.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      113.690
_cell_measurement_theta_min      5.192
_shelx_estimated_absorpt_T_max   0.130
_shelx_estimated_absorpt_T_min   0.034
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.1489
_exptl_absorpt_correction_T_min  0.0648
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.4352.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3444
_exptl_crystal_preparation       'Ether diffuse into the solution in DMF/DMSO'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31118
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.131
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           1.14
_diffrn_source_power             0.07964039999999999
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7101
_reflns_number_total             8337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.075
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C015(H01D,H01E), C019(H01L,H01M)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C011(H011),
 C013(H013), C014(H014)
2.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C012(H01A,H01B,H01C), C017(H01F,H01G,H01H), C018(H01I,
 H01J,H01K), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C01D(H01N,H01O,H01P), C01F(H01Q,
 H01R,H01S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.34864(2) 0.34901(2) 0.17012(2) 0.04052(18) Uani 1 1 d . . . . .
S22 S 0.75222(10) 0.37299(6) 0.28465(11) 0.0781(4) Uani 1 1 d . . . . .
S003 S 0.65906(13) 0.21685(8) 0.36305(14) 0.0959(6) Uani 1 1 d . . . . .
O004 O 0.3538(2) 0.24484(14) 0.1598(3) 0.0664(10) Uani 1 1 d . . . . .
N005 N 0.4697(2) 0.36042(15) 0.1975(3) 0.0493(8) Uani 1 1 d . . . . .
N6 N 0.3695(2) 0.33977(15) 0.3011(3) 0.0469(8) Uani 1 1 d . . . . .
O007 O 0.4439(2) 0.24222(13) 0.1022(3) 0.0681(10) Uani 1 1 d . . . . .
O008 O 0.3127(3) 0.46353(16) 0.2017(3) 0.0820(12) Uani 1 1 d . . . . .
O009 O 0.3854(2) 0.18121(13) 0.1160(3) 0.0719(11) Uani 1 1 d . . . . .
N00A N 0.2293(2) 0.33974(13) 0.1418(3) 0.0437(8) Uani 1 1 d . . . . .
N00B N 0.3298(4) 0.500000 0.1823(4) 0.0603(15) Uani 1 2 d S T P . .
N00C N 0.3948(2) 0.22234(15) 0.1266(3) 0.0571(10) Uani 1 1 d . . . . .
C21 C -0.0193(3) 0.500000 0.1286(4) 0.0417(12) Uani 1 2 d S T P . .
N00E N 0.3289(2) 0.36317(15) 0.0395(3) 0.0490(8) Uani 1 1 d . . . . .
C00F C 0.0517(3) 0.500000 0.1123(3) 0.0375(11) Uani 1 2 d S T P . .
C20 C 0.0881(2) 0.45871(14) 0.1061(3) 0.0402(8) Uani 1 1 d . . . . .
H20 H 0.135149 0.459025 0.092834 0.048 Uiso 1 1 calc R U . . .
C00H C 0.0575(2) 0.41801(14) 0.1187(2) 0.0388(8) Uani 1 1 d . . . . .
C00I C 0.1020(2) 0.37501(14) 0.1208(3) 0.0396(8) Uani 1 1 d . . . . .
C00J C -0.0528(3) 0.45808(16) 0.1375(3) 0.0475(9) Uani 1 1 d . . . . .
H00J H -0.102512 0.457514 0.145372 0.057 Uiso 1 1 calc R U . . .
C00K C 0.3640(3) 0.37641(15) 0.3463(3) 0.0439(9) Uani 1 1 d . . . . .
H00K H 0.352004 0.404663 0.316437 0.053 Uiso 1 1 calc R U . . .
C00L C 0.0655(3) 0.33315(17) 0.1026(3) 0.0483(9) Uani 1 1 d . . . . .
H00L H 0.009088 0.330478 0.088470 0.058 Uiso 1 1 calc R U . . .
C00N C 0.1850(2) 0.37690(14) 0.1418(3) 0.0424(8) Uani 1 1 d . . . . .
H00N H 0.211573 0.405306 0.156672 0.051 Uiso 1 1 calc R U . . .
O2 O 0.6819(3) 0.3823(2) 0.1977(4) 0.0975(16) Uani 1 1 d . . . . .
C00P C -0.0147(3) 0.41786(15) 0.1351(3) 0.0480(9) Uani 1 1 d . . . . .
H00P H -0.036761 0.390062 0.144302 0.058 Uiso 1 1 calc R U . . .
C00Q C 0.3332(3) 0.4184(2) 0.5434(3) 0.0572(12) Uani 1 1 d . . . . .
H00Q H 0.320392 0.390702 0.564161 0.069 Uiso 1 1 calc R U . . .
C00R C 0.3748(3) 0.37501(17) 0.4342(3) 0.0499(10) Uani 1 1 d . . . . .
C00S C 0.3891(3) 0.45843(18) 0.4534(3) 0.0494(10) Uani 1 1 d . . . . .
H00S H 0.415129 0.458480 0.412990 0.059 Uiso 1 1 calc R U . . .
C00T C 0.3902(3) 0.3331(2) 0.4761(3) 0.0602(12) Uani 1 1 d . . . . .
H00T H 0.397670 0.330463 0.536447 0.072 Uiso 1 1 calc R U . . .
C00U C 0.1110(3) 0.29491(15) 0.1049(4) 0.0532(10) Uani 1 1 d . . . . .
H00U H 0.086421 0.265875 0.093859 0.064 Uiso 1 1 calc R U . . .
C00V C 0.3738(4) 0.500000 0.4860(4) 0.0535(15) Uani 1 2 d S T P . .
C00W C 0.2594(3) 0.39473(18) -0.0052(3) 0.0559(11) Uani 1 1 d . . . . .
H00A H 0.208462 0.379554 -0.013044 0.084 Uiso 1 1 calc R U . . .
H00B H 0.258555 0.403485 -0.063083 0.084 Uiso 1 1 calc R U . . .
H00C H 0.265668 0.421779 0.031414 0.084 Uiso 1 1 calc R U . . .
C00X C 0.3946(3) 0.29535(19) 0.4288(4) 0.0615(12) Uani 1 1 d . . . . .
H00X H 0.404639 0.266576 0.456745 0.074 Uiso 1 1 calc R U . . .
O00Y O 0.3752(7) 0.500000 0.1337(6) 0.115(3) Uani 1 2 d S T P . .
O00Z O 0.6413(3) 0.26419(19) 0.3862(4) 0.0958(14) Uani 1 1 d . . . . .
C010 C 0.3672(3) 0.41762(18) 0.4787(3) 0.0505(10) Uani 1 1 d . . . . .
C011 C 0.3844(3) 0.29898(18) 0.3411(3) 0.0550(11) Uani 1 1 d . . . . .
H011 H 0.387855 0.272860 0.309073 0.066 Uiso 1 1 calc R U . . .
C012 C 0.5240(3) 0.3243(2) 0.2519(4) 0.0640(13) Uani 1 1 d . . . . .
H01A H 0.519658 0.322737 0.309452 0.096 Uiso 1 1 calc R U . . .
H01B H 0.580080 0.331233 0.260612 0.096 Uiso 1 1 calc R U . . .
H01C H 0.508255 0.295234 0.221424 0.096 Uiso 1 1 calc R U . . .
C013 C 0.3183(3) 0.5411(2) 0.5770(3) 0.0582(12) Uani 1 1 d . . . . .
H013 H 0.295581 0.541629 0.620424 0.070 Uiso 1 1 calc R U . . .
C014 C 0.1934(3) 0.29976(16) 0.1236(3) 0.0487(9) Uani 1 1 d . . . . .
H014 H 0.224398 0.273783 0.123245 0.058 Uiso 1 1 calc R U . . .
C015 C 0.4770(3) 0.3623(2) 0.1105(4) 0.0589(11) Uani 1 1 d . . . . .
H01D H 0.526479 0.379201 0.116392 0.071 Uiso 1 1 calc R U . . .
H01E H 0.481472 0.331298 0.090205 0.071 Uiso 1 1 calc R U . . .
C016 C 0.3361(4) 0.500000 0.5484(4) 0.0534(16) Uani 1 2 d S T P . .
C017 C 0.3161(3) 0.32073(18) -0.0125(3) 0.0571(11) Uani 1 1 d . . . . .
H01F H 0.352011 0.297126 0.024123 0.086 Uiso 1 1 calc R U . . .
H01G H 0.328328 0.326011 -0.064896 0.086 Uiso 1 1 calc R U . . .
H01H H 0.259687 0.311047 -0.030924 0.086 Uiso 1 1 calc R U . . .
C018 C 0.4947(3) 0.40409(19) 0.2439(4) 0.0611(12) Uani 1 1 d . . . . .
H01I H 0.454487 0.427290 0.213243 0.092 Uiso 1 1 calc R U . . .
H01J H 0.547481 0.412889 0.244357 0.092 Uiso 1 1 calc R U . . .
H01K H 0.498581 0.401061 0.304881 0.092 Uiso 1 1 calc R U . . .
C019 C 0.4044(3) 0.3852(2) 0.0447(3) 0.0609(12) Uani 1 1 d . . . . .
H01L H 0.403955 0.417243 0.061632 0.073 Uiso 1 1 calc R U . . .
H01M H 0.407325 0.384280 -0.014256 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7711(5) 0.3145(3) 0.2896(5) 0.0877(19) Uani 1 1 d . . . . .
H2A H 0.728175 0.298504 0.300705 0.131 Uiso 1 1 calc R U . . .
H2B H 0.823430 0.308154 0.337634 0.131 Uiso 1 1 calc R U . . .
H2C H 0.772192 0.304336 0.233304 0.131 Uiso 1 1 calc R U . . .
C4 C 0.8414(5) 0.3909(4) 0.2695(6) 0.099(2) Uani 1 1 d . . . . .
H4A H 0.837708 0.381623 0.210701 0.149 Uiso 1 1 calc R U . . .
H4B H 0.889175 0.376982 0.314846 0.149 Uiso 1 1 calc R U . . .
H4C H 0.846061 0.423884 0.274547 0.149 Uiso 1 1 calc R U . . .
C01D C 0.6888(6) 0.1855(3) 0.4626(6) 0.106(3) Uani 1 1 d . . . . .
H01N H 0.747330 0.188616 0.495633 0.159 Uiso 1 1 calc R U . . .
H01O H 0.675336 0.153541 0.448730 0.159 Uiso 1 1 calc R U . . .
H01P H 0.660248 0.196956 0.498434 0.159 Uiso 1 1 calc R U . . .
C01F C 0.5615(6) 0.1906(4) 0.3108(6) 0.117(3) Uani 1 1 d . . . . .
H01Q H 0.528737 0.197082 0.345142 0.176 Uiso 1 1 calc R U . . .
H01R H 0.568350 0.157871 0.308002 0.176 Uiso 1 1 calc R U . . .
H01S H 0.534349 0.202633 0.250737 0.176 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
Pd01 N005 2.067(4) . ?
Pd01 N6 2.052(4) . ?
Pd01 N00A 2.024(4) . ?
Pd01 N00E 2.074(4) . ?
S22 O2 1.516(5) . ?
S22 C2 1.758(8) . ?
S22 C4 1.793(7) . ?
S003 O00Z 1.517(6) . ?
S003 C01D 1.770(10) . ?
S003 C01F 1.796(10) . ?
O004 N00C 1.263(6) . ?
N005 C012 1.486(7) . ?
N005 C015 1.484(7) . ?
N005 C018 1.478(7) . ?
N6 C00K 1.339(6) . ?
N6 C011 1.349(7) . ?
O007 N00C 1.249(6) . ?
O008 N00B 1.197(5) . ?
O009 N00C 1.231(6) . ?
N00A C00N 1.357(6) . ?
N00A C014 1.324(6) . ?
N00B O00Y 1.345(11) . ?
C21 C00F 1.401(8) . ?
C21 C00J 1.411(5) . ?
C21 C00J 1.411(5) 6_565 ?
N00E C00W 1.500(6) . ?
N00E C017 1.485(6) . ?
N00E C019 1.475(7) . ?
C00F C20 1.407(5) . ?
C00F C20 1.407(5) 6_565 ?
C20 H20 0.9500 . ?
C20 C00H 1.372(6) . ?
C00H C00I 1.495(6) . ?
C00H C00P 1.423(6) . ?
C00I C00L 1.378(7) . ?
C00I C00N 1.392(6) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.380(7) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.379(7) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.387(7) . ?
C00N H00N 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C010 1.417(7) . ?
C00Q C013 1.387(8) 6_565 ?
C00R C00T 1.393(8) . ?
C00R C010 1.489(7) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.410(6) . ?
C00S C010 1.382(7) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.378(9) . ?
C00U H00U 0.9500 . ?
C00U C014 1.395(6) . ?
C00V C016 1.432(9) . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C011 1.383(8) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C013 C016 1.385(6) . ?
C014 H014 0.9500 . ?
C015 H01D 0.9900 . ?
C015 H01E 0.9900 . ?
C015 C019 1.491(8) . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C019 H01L 0.9900 . ?
C019 H01M 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C01D H01N 0.9800 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Pd01 N00E 86.11(16) . . ?
N6 Pd01 N005 92.76(16) . . ?
N6 Pd01 N00E 175.97(15) . . ?
N00A Pd01 N005 178.27(15) . . ?
N00A Pd01 N6 88.08(16) . . ?
N00A Pd01 N00E 92.95(16) . . ?
O2 S22 C2 107.2(4) . . ?
O2 S22 C4 106.0(4) . . ?
C2 S22 C4 97.5(4) . . ?
O00Z S003 C01D 105.7(4) . . ?
O00Z S003 C01F 104.9(4) . . ?
C01D S003 C01F 95.8(5) . . ?
C012 N005 Pd01 113.6(3) . . ?
C012 N005 C015 108.7(4) . . ?
C015 N005 Pd01 106.1(3) . . ?
C018 N005 Pd01 109.6(3) . . ?
C018 N005 C012 108.8(4) . . ?
C018 N005 C015 109.9(4) . . ?
C00K N6 Pd01 116.7(3) . . ?
C00K N6 C011 119.9(4) . . ?
C011 N6 Pd01 123.3(4) . . ?
C00N N00A Pd01 117.3(3) . . ?
C014 N00A Pd01 123.4(3) . . ?
C014 N00A C00N 119.3(4) . . ?
O008 N00B O008 128.6(9) . 6_565 ?
O008 N00B O00Y 115.7(4) 6_565 . ?
O008 N00B O00Y 115.7(4) . . ?
O007 N00C O004 119.6(5) . . ?
O009 N00C O004 120.7(5) . . ?
O009 N00C O007 119.7(4) . . ?
C00J C21 C00F 118.5(3) . . ?
C00J C21 C00F 118.5(3) 6_565 . ?
C00J C21 C00J 123.0(5) 6_565 . ?
C00W N00E Pd01 113.9(3) . . ?
C017 N00E Pd01 110.4(3) . . ?
C017 N00E C00W 109.5(4) . . ?
C019 N00E Pd01 104.3(3) . . ?
C019 N00E C00W 108.8(4) . . ?
C019 N00E C017 109.7(4) . . ?
C20 C00F C21 119.8(2) 6_565 . ?
C20 C00F C21 119.8(2) . . ?
C20 C00F C20 120.4(5) . 6_565 ?
C00F C20 H20 119.1 . . ?
C00H C20 C00F 121.7(4) . . ?
C00H C20 H20 119.1 . . ?
C20 C00H C00I 120.5(3) . . ?
C20 C00H C00P 118.6(4) . . ?
C00P C00H C00I 120.7(4) . . ?
C00L C00I C00H 123.8(4) . . ?
C00L C00I C00N 117.5(4) . . ?
C00N C00I C00H 118.8(4) . . ?
C21 C00J H00J 119.4 . . ?
C00P C00J C21 121.2(4) . . ?
C00P C00J H00J 119.4 . . ?
N6 C00K H00K 118.5 . . ?
N6 C00K C00R 123.0(4) . . ?
C00R C00K H00K 118.5 . . ?
C00I C00L H00L 119.9 . . ?
C00I C00L C00U 120.2(4) . . ?
C00U C00L H00L 119.9 . . ?
N00A C00N C00I 122.6(4) . . ?
N00A C00N H00N 118.7 . . ?
C00I C00N H00N 118.7 . . ?
C00H C00P H00P 120.0 . . ?
C00J C00P C00H 120.1(4) . . ?
C00J C00P H00P 120.0 . . ?
C010 C00Q H00Q 119.4 . . ?
C013 C00Q H00Q 119.4 6_565 . ?
C013 C00Q C010 121.3(5) 6_565 . ?
C00K C00R C00T 117.6(5) . . ?
C00K C00R C010 119.0(4) . . ?
C00T C00R C010 123.4(4) . . ?
C00V C00S H00S 119.0 . . ?
C010 C00S H00S 119.0 . . ?
C010 C00S C00V 121.9(4) . . ?
C00R C00T H00T 120.4 . . ?
C00X C00T C00R 119.1(5) . . ?
C00X C00T H00T 120.4 . . ?
C00L C00U H00U 120.5 . . ?
C014 C00U C00L 118.9(4) . . ?
C014 C00U H00U 120.5 . . ?
C00S C00V C00S 121.5(6) . 6_565 ?
C00S C00V C016 119.2(3) . . ?
C00S C00V C016 119.2(3) 6_565 . ?
N00E C00W H00A 109.5 . . ?
N00E C00W H00B 109.5 . . ?
N00E C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C00T C00X H00X 119.7 . . ?
C00T C00X C011 120.7(5) . . ?
C011 C00X H00X 119.7 . . ?
C00Q C010 C00R 122.0(5) . . ?
C00S C010 C00Q 117.8(5) . . ?
C00S C010 C00R 120.1(4) . . ?
N6 C011 C00X 119.7(5) . . ?
N6 C011 H011 120.1 . . ?
C00X C011 H011 120.1 . . ?
N005 C012 H01A 109.5 . . ?
N005 C012 H01B 109.5 . . ?
N005 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Q C013 H013 119.4 6_565 . ?
C00Q C013 C016 121.2(5) 6_565 . ?
C016 C013 H013 119.4 . . ?
N00A C014 C00U 121.5(4) . . ?
N00A C014 H014 119.3 . . ?
C00U C014 H014 119.3 . . ?
N005 C015 H01D 109.8 . . ?
N005 C015 H01E 109.8 . . ?
H01D C015 H01E 108.2 . . ?
C019 C015 N005 109.5(4) . . ?
C019 C015 H01D 109.8 . . ?
C019 C015 H01E 109.8 . . ?
C013 C016 C00V 118.5(3) 6_565 . ?
C013 C016 C00V 118.5(3) . . ?
C013 C016 C013 122.9(6) . 6_565 ?
N00E C017 H01F 109.5 . . ?
N00E C017 H01G 109.5 . . ?
N00E C017 H01H 109.5 . . ?
H01F C017 H01G 109.5 . . ?
H01F C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
N005 C018 H01I 109.5 . . ?
N005 C018 H01J 109.5 . . ?
N005 C018 H01K 109.5 . . ?
H01I C018 H01J 109.5 . . ?
H01I C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
N00E C019 C015 111.4(4) . . ?
N00E C019 H01L 109.3 . . ?
N00E C019 H01M 109.3 . . ?
C015 C019 H01L 109.3 . . ?
C015 C019 H01M 109.3 . . ?
H01L C019 H01M 108.0 . . ?
S22 C2 H2A 109.5 . . ?
S22 C2 H2B 109.5 . . ?
S22 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S22 C4 H4A 109.5 . . ?
S22 C4 H4B 109.5 . . ?
S22 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S003 C01D H01N 109.5 . . ?
S003 C01D H01O 109.5 . . ?
S003 C01D H01P 109.5 . . ?
H01N C01D H01O 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
S003 C01F H01Q 109.5 . . ?
S003 C01F H01R 109.5 . . ?
S003 C01F H01S 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
H01Q C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?

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
Pd01 N005 C015 C019 37.0(5) . . . . ?
Pd01 N6 C00K C00R 178.6(3) . . . . ?
Pd01 N6 C011 C00X -177.3(4) . . . . ?
Pd01 N00A C00N C00I 178.1(3) . . . . ?
Pd01 N00A C014 C00U 179.6(4) . . . . ?
Pd01 N00E C019 C015 41.2(5) . . . . ?
N005 C015 C019 N00E -54.7(6) . . . . ?
N6 C00K C00R C00T -1.6(7) . . . . ?
N6 C00K C00R C010 -179.9(4) . . . . ?
C21 C00F C20 C00H -2.3(7) . . . . ?
C21 C00J C00P C00H -3.3(7) . . . . ?
C00F C21 C00J C00P 3.5(8) . . . . ?
C00F C20 C00H C00I -173.8(4) . . . . ?
C00F C20 C00H C00P 2.5(6) . . . . ?
C20 C00F C20 C00H 174.8(3) 6_565 . . . ?
C20 C00H C00I C00L -156.7(4) . . . . ?
C20 C00H C00I C00N 23.0(6) . . . . ?
C20 C00H C00P C00J 0.3(6) . . . . ?
C00H C00I C00L C00U 179.2(4) . . . . ?
C00H C00I C00N N00A -177.4(4) . . . . ?
C00I C00H C00P C00J 176.6(4) . . . . ?
C00I C00L C00U C014 -1.6(7) . . . . ?
C00J C21 C00F C20 0.7(8) 6_565 . . 6_565 ?
C00J C21 C00F C20 177.8(5) 6_565 . . . ?
C00J C21 C00F C20 -0.7(8) . . . . ?
C00J C21 C00F C20 -177.8(5) . . . 6_565 ?
C00J C21 C00J C00P -175.0(4) 6_565 . . . ?
C00K N6 C011 C00X -0.6(7) . . . . ?
C00K C00R C00T C00X 0.5(7) . . . . ?
C00K C00R C010 C00Q 144.1(5) . . . . ?
C00K C00R C010 C00S -31.9(7) . . . . ?
C00L C00I C00N N00A 2.3(6) . . . . ?
C00L C00U C014 N00A 2.1(7) . . . . ?
C00N N00A C014 C00U -0.4(7) . . . . ?
C00N C00I C00L C00U -0.5(6) . . . . ?
C00P C00H C00I C00L 27.1(6) . . . . ?
C00P C00H C00I C00N -153.2(4) . . . . ?
C00Q C013 C016 C00V 2.9(9) 6_565 . . . ?
C00Q C013 C016 C013 -176.6(4) 6_565 . . 6_565 ?
C00R C00T C00X C011 0.5(8) . . . . ?
C00S C00V C016 C013 -2.2(10) 6_565 . . . ?
C00S C00V C016 C013 -177.3(5) . . . . ?
C00S C00V C016 C013 177.3(5) 6_565 . . 6_565 ?
C00S C00V C016 C013 2.2(10) . . . 6_565 ?
C00T C00R C010 C00Q -34.0(7) . . . . ?
C00T C00R C010 C00S 150.0(5) . . . . ?
C00T C00X C011 N6 -0.5(8) . . . . ?
C00V C00S C010 C00Q -4.0(7) . . . . ?
C00V C00S C010 C00R 172.2(5) . . . . ?
C00W N00E C019 C015 163.1(4) . . . . ?
C010 C00R C00T C00X 178.7(5) . . . . ?
C010 C00S C00V C00S -173.7(4) . . . 6_565 ?
C010 C00S C00V C016 1.3(9) . . . . ?
C011 N6 C00K C00R 1.7(7) . . . . ?
C012 N005 C015 C019 159.6(4) . . . . ?
C013 C00Q C010 C00R -172.8(5) 6_565 . . . ?
C013 C00Q C010 C00S 3.3(7) 6_565 . . . ?
C014 N00A C00N C00I -1.9(6) . . . . ?
C017 N00E C019 C015 -77.2(5) . . . . ?
C018 N005 C015 C019 -81.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.918 0.000 -0.918 860.7 134.1 '4 DMF'
2 -0.871 0.500 -0.371 860.7 134.1 '4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id Pd2L2
_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_20241014_wpy_m2l2_0m
_database_code_depnum_ccdc_archive 'CCDC 2403440'
loop_
_audit_author_name
_audit_author_address
'Liu F.'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
liufz@shanghaitech.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        m2l2
_chemical_formula_moiety         C46H70N12O17Pd2S
_chemical_formula_sum            'C46 H70 N12 O17 Pd2 S'
_chemical_formula_weight         1308.00
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5143(11)
_cell_length_b                   14.6165(13)
_cell_length_c                   19.2473(19)
_cell_angle_alpha                89.280(4)
_cell_angle_beta                 75.005(4)
_cell_angle_gamma                67.705(4)
_cell_volume                     2881.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.36
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    4.056
_exptl_absorpt_correction_T_max  0.0689
_exptl_absorpt_correction_T_min  0.0093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1581 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.1350.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_preparation       'evapration Et2O into DMSO/DMF solution'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48007
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.966
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           1.14
_diffrn_source_power             0.07964039999999999
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9235
_reflns_number_total             11675
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.164
_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)+(0.1271P)²+10.9338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S4-O19 \\sim S4A-O19
 with sigma of 0.02
 S4-C28 \\sim S4A-C28
 with sigma of 0.02
 S4-C27 \\sim S4A-C27
 with sigma of 0.02
 N21-C32 \\sim N21-C32A
 with sigma of 0.02
 N20-C31 \\sim N20-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 N21-C31 \\sim N21-C31A
 with sigma of 0.04
 N20-C32 \\sim N20-C32A
 with sigma of 0.04
 N12-O31 \\sim N12-O31A
 with sigma of 0.02
 N12-O33 \\sim N12-O33A
 with sigma of 0.02
 N12-O32 \\sim N12-O32A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N22 \\sim O27 \\sim O28 \\sim O29: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S4 \\sim S4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C32 \\sim C32A \\sim C31 \\sim C31A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O31 \\sim O31A \\sim O32 \\sim O32A \\sim O33 \\sim O33A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(S4A)=1-FVAR(1)
 Sof(S4)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(2)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(2)
 Sof(O31A)=Sof(O33A)=Sof(O32A)=1-FVAR(3)
 Sof(O31)=Sof(O33)=Sof(O32)=FVAR(3)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C28(H28D,H28E,H28F)
5.b Free rotating group:
 O30(H30D,H30E), O17(H17A,H17B), O18(H18A,H18B), O23(H23A,H23B)
5.c Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C31(H31A,H31B), C32(H32A,H32B), C32A(H32C,
 H32D), C31A(H31C,H31D)
5.d Aromatic/amide H refined with riding coordinates:
 C61(H61), C50(H50), C45(H45), C55(H55), C53(H53), C64(H64), C37(H37),
 C36(H36), C39(H39), C52(H52), C66(H66), C48(H48), C47(H47), C49(H49), C51(H51),
  C41(H41), C63(H63), C65(H65), C57(H57), C43(H43), C58(H58), C59(H59),
 C42(H42), C35(H35)
5.e Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C34(H34A,H34B,H34C), C71(H71A,H71B,
 H71C), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C), C30(H30A,H30B,H30C), C29(H29A,
 H29B,H29C), C27(H27A,H27B,H27C), C27(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd3 Pd 0.69379(6) 0.82782(4) 0.77655(3) 0.0498(2) Uani 1 1 d . . . . .
Pd4 Pd 0.99629(6) 0.24806(4) 0.76598(3) 0.0536(2) Uani 1 1 d . . . . .
S4 S 0.3281(6) 0.6078(4) 0.8709(2) 0.115(2) Uani 0.781(9) 1 d D U P A 1
O26 O 0.5507(7) 0.8180(5) 0.3598(4) 0.0701(17) Uani 1 1 d . . . . .
O30 O 0.4222(7) 0.9267(5) 0.2550(4) 0.0664(16) Uani 1 1 d G . . . .
H30D H 0.417973 0.896825 0.217511 0.100 Uiso 1 1 d G U . . .
H30E H 0.477741 0.880345 0.272432 0.100 Uiso 1 1 d G U . . .
N13 N 0.4766(8) 0.8639(6) 0.4187(4) 0.0593(17) Uani 1 1 d . . . . .
N14 N 0.8299(7) 0.8066(5) 0.6805(4) 0.0525(15) Uani 1 1 d . . . . .
O24 O 0.4299(9) 0.9566(5) 0.4239(4) 0.090(2) Uani 1 1 d . . . . .
O25 O 0.4479(7) 0.8187(5) 0.4706(4) 0.0695(17) Uani 1 1 d . . . . .
O17 O 0.1312(7) 1.0366(5) 1.0016(4) 0.0737(18) Uani 1 1 d G . . . .
H17A H 0.136295 0.975815 0.997613 0.111 Uiso 1 1 d G U . . .
H17B H 0.050948 1.070547 1.026239 0.111 Uiso 1 1 d G U . . .
N15 N 0.5750(7) 0.8119(5) 0.7205(4) 0.0560(16) Uani 1 1 d . . . . .
O18 O 0.1344(8) 0.8834(6) 0.9134(4) 0.0777(19) Uani 1 1 d G . . . .
H18A H 0.178405 0.819984 0.912868 0.117 Uiso 1 1 d G U . . .
H18B H 0.110394 0.889276 0.873700 0.117 Uiso 1 1 d G U . . .
C46 C 1.0125(9) 0.7054(6) 0.5825(5) 0.0541(18) Uani 1 1 d . . . . .
N19 N 0.8565(7) 0.2501(5) 0.7192(4) 0.0576(16) Uani 1 1 d . . . . .
N21 N 1.1368(8) 0.2466(6) 0.8145(4) 0.0663(19) Uani 1 1 d D . . . .
N17 N 0.8136(8) 0.8409(6) 0.8354(4) 0.0609(18) Uani 1 1 d . . . . .
O22 O 0.1764(8) 0.8499(6) 0.7662(4) 0.087(2) Uani 1 1 d . . . . .
C44 C 1.1185(8) 0.6062(6) 0.5549(4) 0.0539(18) Uani 1 1 d . . . . .
N18 N 1.1083(7) 0.2454(5) 0.6644(4) 0.0583(17) Uani 1 1 d . . . . .
N23 N 0.1301(8) 0.9184(7) 0.7305(4) 0.070(2) Uani 1 1 d . . . . .
O19 O 0.2679(10) 0.6906(6) 0.9287(5) 0.105(3) Uani 1 1 d D . . . .
N16 N 0.5515(8) 0.8621(5) 0.8737(4) 0.0635(19) Uani 1 1 d . . . . .
C61 C 0.5667(8) 0.5250(6) 0.6832(4) 0.0511(17) Uani 1 1 d . . . . .
H61 H 0.646833 0.526507 0.686467 0.061 Uiso 1 1 calc R U . . .
N20 N 0.8871(8) 0.2469(6) 0.8686(4) 0.0645(19) Uani 1 1 d D . . . .
C50 C 0.9233(8) 0.7180(6) 0.6502(4) 0.0500(17) Uani 1 1 d . . . . .
H50 H 0.928875 0.661308 0.675991 0.060 Uiso 1 1 calc R U . . .
O20 O 0.1113(9) 1.0020(6) 0.7467(6) 0.106(3) Uani 1 1 d . . . . .
C45 C 1.1001(8) 0.5189(6) 0.5702(4) 0.0546(18) Uani 1 1 d . . . . .
H45 H 1.016283 0.521806 0.596096 0.066 Uiso 1 1 calc R U . . .
N12 N 0.5247(12) 0.7614(8) 0.1065(6) 0.085(3) Uani 1 1 d D . . . .
O23 O 0.1721(10) 0.9448(8) 0.5354(5) 0.103(3) Uani 1 1 d G . . . .
H23A H 0.128332 0.952894 0.580615 0.155 Uiso 1 1 d G U . . .
H23B H 0.205631 0.880848 0.524351 0.155 Uiso 1 1 d G U . . .
C60 C 0.5537(9) 0.4343(6) 0.6815(5) 0.0530(18) Uani 1 1 d . . . . .
C38 C 1.1907(8) 0.3329(6) 0.5692(5) 0.0539(18) Uani 1 1 d . . . . .
C54 C 0.4810(8) 0.7089(6) 0.6785(4) 0.0514(17) Uani 1 1 d . . . . .
C55 C 0.5573(8) 0.7263(6) 0.7184(4) 0.0504(17) Uani 1 1 d . . . . .
H55 H 0.598690 0.675225 0.745367 0.061 Uiso 1 1 calc R U . . .
C53 C 0.4242(8) 0.7841(6) 0.6378(5) 0.0549(19) Uani 1 1 d . . . . .
H53 H 0.372729 0.774797 0.609290 0.066 Uiso 1 1 calc R U . . .
C56 C 0.4644(8) 0.6138(6) 0.6800(5) 0.0532(18) Uani 1 1 d . . . . .
C64 C 0.7894(10) 0.1676(7) 0.6414(5) 0.064(2) Uani 1 1 d . . . . .
H64 H 0.804618 0.108890 0.613618 0.076 Uiso 1 1 calc R U . . .
N22 N 0.8400(13) 0.5409(7) 0.7814(8) 0.100(3) Uani 1 1 d . U . . .
C37 C 1.2487(9) 0.1556(6) 0.5517(5) 0.058(2) Uani 1 1 d . . . . .
H37 H 1.292969 0.094599 0.521776 0.069 Uiso 1 1 calc R U . . .
C36 C 1.1153(8) 0.3302(6) 0.6386(5) 0.0542(18) Uani 1 1 d . . . . .
H36 H 1.066907 0.390645 0.668932 0.065 Uiso 1 1 calc R U . . .
C39 C 1.2554(9) 0.2443(6) 0.5259(5) 0.058(2) Uani 1 1 d . . . . .
H39 H 1.305249 0.243195 0.477845 0.070 Uiso 1 1 calc R U . . .
C52 C 0.4429(9) 0.8722(6) 0.6389(5) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.404677 0.923591 0.611223 0.070 Uiso 1 1 calc R U . . .
O28 O 0.8430(10) 0.5321(8) 0.7175(7) 0.111(3) Uani 1 1 d . U . . .
C66 C 0.7566(9) 0.3338(6) 0.7174(5) 0.0552(19) Uani 1 1 d . . . . .
H66 H 0.747094 0.392576 0.742940 0.066 Uiso 1 1 calc R U . . .
C48 C 0.9030(9) 0.8789(6) 0.5738(5) 0.0560(19) Uani 1 1 d . . . . .
H48 H 0.893466 0.935466 0.547495 0.067 Uiso 1 1 calc R U . . .
C62 C 0.6658(8) 0.3400(6) 0.6804(5) 0.0545(19) Uani 1 1 d . . . . .
C47 C 0.9996(9) 0.7876(6) 0.5447(5) 0.0567(19) Uani 1 1 d . . . . .
H47 H 1.057745 0.781382 0.498270 0.068 Uiso 1 1 calc R U . . .
O31 O 0.448(4) 0.769(3) 0.1664(15) 0.097(7) Uani 0.296(16) 1 d D U P B 1
C49 C 0.8209(9) 0.8867(7) 0.6411(5) 0.057(2) Uani 1 1 d . . . . .
H49 H 0.755382 0.949919 0.661307 0.068 Uiso 1 1 calc R U . . .
C40 C 1.2054(8) 0.4254(6) 0.5476(4) 0.0538(18) Uani 1 1 d . . . . .
C51 C 0.5178(8) 0.8840(6) 0.6809(5) 0.0557(19) Uani 1 1 d . . . . .
H51 H 0.529779 0.944781 0.682038 0.067 Uiso 1 1 calc R U . . .
C41 C 1.3259(8) 0.4218(7) 0.5081(5) 0.0568(19) Uani 1 1 d . . . . .
H41 H 1.397197 0.359623 0.492812 0.068 Uiso 1 1 calc R U . . .
C63 C 0.6838(9) 0.2537(6) 0.6404(5) 0.058(2) Uani 1 1 d . . . . .
H63 H 0.625025 0.254346 0.613488 0.070 Uiso 1 1 calc R U . . .
C65 C 0.8724(9) 0.1655(6) 0.6816(5) 0.060(2) Uani 1 1 d . . . . .
H65 H 0.941617 0.104701 0.683388 0.073 Uiso 1 1 calc R U . . .
C57 C 0.3444(9) 0.6123(6) 0.6765(5) 0.0556(19) Uani 1 1 d . . . . .
H57 H 0.274222 0.671946 0.673654 0.067 Uiso 1 1 calc R U . . .
C43 C 1.2408(8) 0.6008(7) 0.5149(5) 0.0566(19) Uani 1 1 d . . . . .
H43 H 1.253616 0.660457 0.504348 0.068 Uiso 1 1 calc R U . . .
C58 C 0.3309(9) 0.5198(6) 0.6772(5) 0.060(2) Uani 1 1 d . . . . .
H58 H 0.249925 0.517639 0.676232 0.072 Uiso 1 1 calc R U . . .
C59 C 0.4331(9) 0.4337(6) 0.6792(5) 0.059(2) Uani 1 1 d . . . . .
H59 H 0.422344 0.372390 0.679031 0.071 Uiso 1 1 calc R U . . .
C68 C 0.8286(10) 0.9381(7) 0.8244(5) 0.061(2) Uani 1 1 d . . . . .
H68A H 0.877569 0.936956 0.774284 0.092 Uiso 1 1 calc R U . . .
H68B H 0.875912 0.948497 0.857147 0.092 Uiso 1 1 calc R U . . .
H68C H 0.742176 0.992195 0.834569 0.092 Uiso 1 1 calc R U . . .
O21 O 0.1001(10) 0.8922(10) 0.6775(5) 0.119(4) Uani 1 1 d . . . . .
C42 C 1.3434(9) 0.5111(7) 0.4904(4) 0.058(2) Uani 1 1 d . . . . .
H42 H 1.425280 0.508888 0.461835 0.070 Uiso 1 1 calc R U . . .
C35 C 1.1766(9) 0.1594(6) 0.6212(5) 0.059(2) Uani 1 1 d . . . . .
H35 H 1.174509 0.099375 0.639796 0.071 Uiso 1 1 calc R U . . .
C67 C 0.9463(11) 0.7603(8) 0.8174(7) 0.077(3) Uani 1 1 d . . . . .
H67A H 0.939349 0.695793 0.814566 0.116 Uiso 1 1 calc R U . . .
H67B H 0.988594 0.762873 0.855089 0.116 Uiso 1 1 calc R U . . .
H67C H 0.998487 0.769258 0.770820 0.116 Uiso 1 1 calc R U . . .
C34 C 1.1934(14) 0.3205(10) 0.7930(8) 0.097(4) Uani 1 1 d . . . . .
H34A H 1.245707 0.303901 0.742493 0.146 Uiso 1 1 calc R U . . .
H34B H 1.249074 0.320694 0.823833 0.146 Uiso 1 1 calc R U . . .
H34C H 1.123165 0.386427 0.798461 0.146 Uiso 1 1 calc R U . . .
C71 C 0.4306(11) 0.9420(9) 0.8691(7) 0.087(3) Uani 1 1 d . . . . .
H71A H 0.450382 0.997127 0.847085 0.131 Uiso 1 1 calc R U . . .
H71B H 0.370976 0.965286 0.917638 0.131 Uiso 1 1 calc R U . . .
H71C H 0.389523 0.917136 0.839287 0.131 Uiso 1 1 calc R U . . .
C69 C 0.7460(13) 0.8369(8) 0.9125(5) 0.075(3) Uani 1 1 d . . . . .
H69A H 0.760519 0.767177 0.921889 0.090 Uiso 1 1 calc R U . . .
H69B H 0.782094 0.863305 0.945162 0.090 Uiso 1 1 calc R U . . .
O27 O 0.9464(15) 0.5266(10) 0.7859(9) 0.156(4) Uani 1 1 d . U . . .
C70 C 0.6053(12) 0.8965(8) 0.9264(5) 0.077(3) Uani 1 1 d . . . . .
H70A H 0.590539 0.967380 0.922026 0.092 Uiso 1 1 calc R U . . .
H70B H 0.559223 0.890374 0.976251 0.092 Uiso 1 1 calc R U . . .
C33 C 1.2449(12) 0.1483(9) 0.7992(9) 0.095(4) Uani 1 1 d . . . . .
H33A H 1.210546 0.097093 0.814020 0.142 Uiso 1 1 calc R U . C 1
H33B H 1.307339 0.146374 0.826031 0.142 Uiso 1 1 calc R U . C 1
H33C H 1.288943 0.136063 0.747281 0.142 Uiso 1 1 calc R U . C 1
C72 C 0.5200(14) 0.7754(9) 0.8997(6) 0.085(3) Uani 1 1 d . . . . .
H72A H 0.486783 0.752070 0.864453 0.127 Uiso 1 1 calc R U . . .
H72B H 0.453403 0.795498 0.946336 0.127 Uiso 1 1 calc R U . . .
H72C H 0.598958 0.721796 0.905203 0.127 Uiso 1 1 calc R U . . .
O33 O 0.585(4) 0.811(3) 0.085(2) 0.125(9) Uani 0.296(16) 1 d D U P B 1
O29 O 0.7300(14) 0.5615(11) 0.8221(7) 0.159(5) Uani 1 1 d . U . . .
C30 C 0.7688(13) 0.3372(9) 0.8928(6) 0.096(4) Uani 1 1 d . . . . .
H30A H 0.792676 0.394918 0.892295 0.144 Uiso 1 1 calc R U . . .
H30B H 0.720906 0.332777 0.941978 0.144 Uiso 1 1 calc R U . . .
H30C H 0.713558 0.344599 0.860272 0.144 Uiso 1 1 calc R U . . .
C31 C 0.9795(16) 0.2275(17) 0.9153(8) 0.086(5) Uani 0.72(2) 1 d D U P D 1
H31A H 0.929101 0.248196 0.966594 0.103 Uiso 0.72(2) 1 calc R U P D 1
H31B H 1.034056 0.155566 0.910712 0.103 Uiso 0.72(2) 1 calc R U P D 1
C29 C 0.8468(16) 0.1610(10) 0.8745(8) 0.107(5) Uani 1 1 d . . . . .
H29A H 0.809780 0.157186 0.834708 0.161 Uiso 1 1 calc R U . . .
H29B H 0.781003 0.169848 0.920704 0.161 Uiso 1 1 calc R U . . .
H29C H 0.922942 0.099579 0.872070 0.161 Uiso 1 1 calc R U . . .
C32 C 1.0645(15) 0.2841(15) 0.8924(7) 0.081(5) Uani 0.72(2) 1 d D U P D 1
H32A H 1.126341 0.271718 0.922197 0.097 Uiso 0.72(2) 1 calc R U P D 1
H32B H 1.011287 0.356292 0.897055 0.097 Uiso 0.72(2) 1 calc R U P D 1
C28 C 0.2294(18) 0.5504(13) 0.8832(11) 0.148(8) Uani 1 1 d D . . . .
H28A H 0.232755 0.515604 0.926986 0.222 Uiso 0.781(9) 1 d R U P A 1
H28B H 0.255775 0.502134 0.841466 0.222 Uiso 0.781(9) 1 d R U P A 1
H28C H 0.140145 0.598514 0.888476 0.222 Uiso 0.781(9) 1 d R U P A 1
H28D H 0.143055 0.603654 0.889826 0.222 Uiso 0.219(9) 1 d R U P A 2
H28E H 0.219275 0.489364 0.899576 0.222 Uiso 0.219(9) 1 d R U P A 2
H28F H 0.277735 0.538804 0.831966 0.222 Uiso 0.219(9) 1 d R U P A 2
C27 C 0.4611(18) 0.5196(12) 0.8901(11) 0.155(8) Uani 1 1 d D . . . .
H27A H 0.532102 0.543387 0.881320 0.232 Uiso 0.781(9) 1 calc R U P A 1
H27B H 0.489669 0.458045 0.859124 0.232 Uiso 0.781(9) 1 calc R U P A 1
H27C H 0.437787 0.506809 0.940904 0.232 Uiso 0.781(9) 1 calc R U P A 1
H27D H 0.477306 0.528082 0.838368 0.232 Uiso 0.219(9) 1 calc R U P A 2
H27E H 0.482365 0.449128 0.897047 0.232 Uiso 0.219(9) 1 calc R U P A 2
H27F H 0.515858 0.543080 0.910293 0.232 Uiso 0.219(9) 1 calc R U P A 2
O32 O 0.549(4) 0.692(2) 0.0571(15) 0.103(7) Uani 0.296(16) 1 d D U P B 1
S4A S 0.3104(15) 0.5825(9) 0.9304(8) 0.104(5) Uani 0.219(9) 1 d D U P A 2
C32A C 1.098(3) 0.217(4) 0.8899(14) 0.082(6) Uani 0.28(2) 1 d D U P D 2
H32C H 1.121518 0.143939 0.888232 0.098 Uiso 0.28(2) 1 calc R U P D 2
H32D H 1.144147 0.234390 0.921060 0.098 Uiso 0.28(2) 1 calc R U P D 2
C31A C 0.955(3) 0.270(4) 0.9190(15) 0.083(6) Uani 0.28(2) 1 d D U P D 2
H31C H 0.933109 0.342793 0.923859 0.100 Uiso 0.28(2) 1 calc R U P D 2
H31D H 0.925345 0.250093 0.967492 0.100 Uiso 0.28(2) 1 calc R U P D 2
O31A O 0.496(2) 0.7235(12) 0.1626(8) 0.100(4) Uani 0.704(16) 1 d D U P B 2
O33A O 0.4732(17) 0.8499(9) 0.1018(7) 0.105(4) Uani 0.704(16) 1 d D U P B 2
O32A O 0.6330(18) 0.7233(15) 0.0579(9) 0.147(7) Uani 0.704(16) 1 d D U P B 2


_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
Pd3 N14 2.029(7) . ?
Pd3 N15 2.024(7) . ?
Pd3 N17 2.058(8) . ?
Pd3 N16 2.061(8) . ?
Pd4 N19 2.029(8) . ?
Pd4 N21 2.061(8) . ?
Pd4 N18 2.036(8) . ?
Pd4 N20 2.053(8) . ?
S4 O19 1.478(9) . ?
S4 C28 1.62(2) . ?
S4 C27 1.712(17) . ?
O26 N13 1.244(10) . ?
O30 H30D 0.8698 . ?
O30 H30E 0.8701 . ?
N13 O24 1.249(10) . ?
N13 O25 1.234(10) . ?
N14 C50 1.346(10) . ?
N14 C49 1.372(11) . ?
O17 H17A 0.8706 . ?
O17 H17B 0.8699 . ?
N15 C55 1.345(10) . ?
N15 C51 1.356(11) . ?
O18 H18A 0.8698 . ?
O18 H18B 0.8700 . ?
C46 C44 1.489(12) . ?
C46 C50 1.399(12) . ?
C46 C47 1.375(12) . ?
N19 C66 1.331(11) . ?
N19 C65 1.367(11) . ?
N21 C34 1.465(15) . ?
N21 C33 1.471(14) . ?
N21 C32 1.506(15) . ?
N21 C32A 1.52(2) . ?
N17 C68 1.501(11) . ?
N17 C67 1.488(13) . ?
N17 C69 1.499(13) . ?
O22 N23 1.234(11) . ?
C44 C45 1.386(12) . ?
C44 C43 1.391(12) . ?
N18 C36 1.352(11) . ?
N18 C35 1.352(11) . ?
N23 O20 1.188(12) . ?
N23 O21 1.265(13) . ?
O19 S4A 1.469(15) . ?
N16 C71 1.463(14) . ?
N16 C70 1.496(13) . ?
N16 C72 1.492(12) . ?
C61 H61 0.9500 . ?
C61 C60 1.391(11) . ?
C61 C56 1.397(12) . ?
N20 C30 1.463(13) . ?
N20 C31 1.509(15) . ?
N20 C29 1.488(14) . ?
N20 C31A 1.51(2) . ?
C50 H50 0.9500 . ?
C45 H45 0.9500 . ?
C45 C40 1.419(12) . ?
N12 O31 1.23(2) . ?
N12 O33 1.19(2) . ?
N12 O32 1.30(2) . ?
N12 O31A 1.232(15) . ?
N12 O33A 1.215(14) . ?
N12 O32A 1.274(17) . ?
O23 H23A 0.8702 . ?
O23 H23B 0.8702 . ?
C60 C62 1.485(12) . ?
C60 C59 1.403(12) . ?
C38 C36 1.402(12) . ?
C38 C39 1.379(12) . ?
C38 C40 1.467(12) . ?
C54 C55 1.396(12) . ?
C54 C53 1.396(11) . ?
C54 C56 1.472(11) . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.384(12) . ?
C56 C57 1.409(12) . ?
C64 H64 0.9500 . ?
C64 C63 1.382(13) . ?
C64 C65 1.368(14) . ?
N22 O28 1.227(16) . ?
N22 O27 1.188(16) . ?
N22 O29 1.229(17) . ?
C37 H37 0.9500 . ?
C37 C39 1.405(13) . ?
C37 C35 1.369(13) . ?
C36 H36 0.9500 . ?
C39 H39 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.381(13) . ?
C66 H66 0.9500 . ?
C66 C62 1.386(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(12) . ?
C48 C49 1.368(13) . ?
C62 C63 1.404(12) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C40 C41 1.382(12) . ?
C51 H51 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.417(13) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.419(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.374(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(13) . ?
C59 H59 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.472(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.49(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C28 H28A 0.9799 . ?
C28 H28B 0.9801 . ?
C28 H28C 0.9801 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9799 . ?
C28 H28F 0.9801 . ?
C28 S4A 1.64(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 S4A 1.60(2) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C31A 1.48(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?

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
N14 Pd3 N17 93.4(3) . . ?
N14 Pd3 N16 175.1(3) . . ?
N15 Pd3 N14 87.6(3) . . ?
N15 Pd3 N17 178.3(3) . . ?
N15 Pd3 N16 93.1(3) . . ?
N17 Pd3 N16 86.0(3) . . ?
N19 Pd4 N21 179.4(3) . . ?
N19 Pd4 N18 86.7(3) . . ?
N19 Pd4 N20 94.0(3) . . ?
N18 Pd4 N21 93.8(3) . . ?
N18 Pd4 N20 178.4(3) . . ?
N20 Pd4 N21 85.5(3) . . ?
O19 S4 C28 105.6(9) . . ?
O19 S4 C27 108.5(8) . . ?
C28 S4 C27 100.9(9) . . ?
H30D O30 H30E 104.5 . . ?
O26 N13 O24 118.7(8) . . ?
O25 N13 O26 120.7(8) . . ?
O25 N13 O24 120.6(8) . . ?
C50 N14 Pd3 124.6(6) . . ?
C50 N14 C49 117.4(8) . . ?
C49 N14 Pd3 117.9(6) . . ?
H17A O17 H17B 104.5 . . ?
C55 N15 Pd3 120.2(6) . . ?
C55 N15 C51 118.3(7) . . ?
C51 N15 Pd3 121.4(6) . . ?
H18A O18 H18B 104.5 . . ?
C50 C46 C44 119.8(7) . . ?
C47 C46 C44 122.6(8) . . ?
C47 C46 C50 117.6(8) . . ?
C66 N19 Pd4 121.9(6) . . ?
C66 N19 C65 118.6(8) . . ?
C65 N19 Pd4 119.2(6) . . ?
C34 N21 Pd4 115.5(7) . . ?
C34 N21 C33 107.4(9) . . ?
C34 N21 C32 100.9(10) . . ?
C34 N21 C32A 127(2) . . ?
C33 N21 Pd4 110.0(7) . . ?
C33 N21 C32 117.9(11) . . ?
C33 N21 C32A 85.9(17) . . ?
C32 N21 Pd4 105.3(7) . . ?
C32A N21 Pd4 106.2(13) . . ?
C68 N17 Pd3 109.3(5) . . ?
C67 N17 Pd3 115.0(6) . . ?
C67 N17 C68 108.0(8) . . ?
C67 N17 C69 107.9(8) . . ?
C69 N17 Pd3 105.3(6) . . ?
C69 N17 C68 111.4(7) . . ?
C45 C44 C46 121.8(8) . . ?
C45 C44 C43 119.1(8) . . ?
C43 C44 C46 119.1(8) . . ?
C36 N18 Pd4 120.4(6) . . ?
C35 N18 Pd4 121.0(6) . . ?
C35 N18 C36 118.6(8) . . ?
O22 N23 O21 114.2(11) . . ?
O20 N23 O22 122.4(10) . . ?
O20 N23 O21 123.4(11) . . ?
C71 N16 Pd3 111.3(7) . . ?
C71 N16 C70 109.3(9) . . ?
C71 N16 C72 108.0(9) . . ?
C70 N16 Pd3 105.6(6) . . ?
C72 N16 Pd3 112.9(6) . . ?
C72 N16 C70 109.7(8) . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C56 121.4(8) . . ?
C56 C61 H61 119.3 . . ?
C30 N20 Pd4 113.0(6) . . ?
C30 N20 C31 114.1(11) . . ?
C30 N20 C29 107.6(10) . . ?
C30 N20 C31A 94.6(18) . . ?
C31 N20 Pd4 105.3(7) . . ?
C29 N20 Pd4 111.6(7) . . ?
C29 N20 C31 105.1(11) . . ?
C29 N20 C31A 123(2) . . ?
C31A N20 Pd4 105.9(13) . . ?
N14 C50 C46 123.1(7) . . ?
N14 C50 H50 118.5 . . ?
C46 C50 H50 118.5 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C40 120.6(8) . . ?
C40 C45 H45 119.7 . . ?
O31 N12 O32 121(3) . . ?
O33 N12 O31 129(3) . . ?
O33 N12 O32 110(3) . . ?
O31A N12 O32A 123.9(16) . . ?
O33A N12 O31A 122.1(14) . . ?
O33A N12 O32A 110.3(15) . . ?
H23A O23 H23B 104.5 . . ?
C61 C60 C62 120.7(8) . . ?
C61 C60 C59 118.6(8) . . ?
C59 C60 C62 120.7(7) . . ?
C36 C38 C40 120.0(7) . . ?
C39 C38 C36 116.8(8) . . ?
C39 C38 C40 123.1(8) . . ?
C55 C54 C56 120.0(7) . . ?
C53 C54 C55 117.3(7) . . ?
C53 C54 C56 122.8(8) . . ?
N15 C55 C54 123.2(8) . . ?
N15 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53 120.0 . . ?
C61 C56 C54 121.0(8) . . ?
C61 C56 C57 119.6(8) . . ?
C57 C56 C54 119.3(8) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C65 C64 C63 121.3(8) . . ?
O28 N22 O29 112.5(16) . . ?
O27 N22 O28 109.5(15) . . ?
O27 N22 O29 138.1(19) . . ?
C39 C37 H37 120.9 . . ?
C35 C37 H37 120.9 . . ?
C35 C37 C39 118.2(8) . . ?
N18 C36 C38 122.9(8) . . ?
N18 C36 H36 118.5 . . ?
C38 C36 H36 118.5 . . ?
C38 C39 C37 120.9(9) . . ?
C38 C39 H39 119.5 . . ?
C37 C39 H39 119.5 . . ?
C53 C52 H52 120.5 . . ?
C51 C52 C53 118.9(8) . . ?
C51 C52 H52 120.5 . . ?
N19 C66 H66 118.2 . . ?
N19 C66 C62 123.6(8) . . ?
C62 C66 H66 118.2 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C49 C48 C47 119.0(8) . . ?
C66 C62 C60 121.9(8) . . ?
C66 C62 C63 117.8(8) . . ?
C63 C62 C60 120.3(8) . . ?
C46 C47 C48 120.5(8) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
N14 C49 H49 118.8 . . ?
C48 C49 N14 122.4(8) . . ?
C48 C49 H49 118.8 . . ?
C45 C40 C38 121.2(8) . . ?
C41 C40 C45 119.3(8) . . ?
C41 C40 C38 119.4(8) . . ?
N15 C51 C52 122.2(8) . . ?
N15 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(8) . . ?
C42 C41 H41 120.0 . . ?
C64 C63 C62 118.1(8) . . ?
C64 C63 H63 121.0 . . ?
C62 C63 H63 121.0 . . ?
N19 C65 C64 120.6(8) . . ?
N19 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.5(8) . . ?
C58 C57 H57 120.8 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.5(8) . . ?
C42 C43 H43 119.2 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(8) . . ?
C59 C58 H58 119.6 . . ?
C60 C59 H59 119.4 . . ?
C58 C59 C60 121.1(8) . . ?
C58 C59 H59 119.4 . . ?
N17 C68 H68A 109.5 . . ?
N17 C68 H68B 109.5 . . ?
N17 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(8) . . ?
C43 C42 H42 120.3 . . ?
N18 C35 C37 122.5(8) . . ?
N18 C35 H35 118.7 . . ?
C37 C35 H35 118.7 . . ?
N17 C67 H67A 109.5 . . ?
N17 C67 H67B 109.5 . . ?
N17 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N21 C34 H34A 109.5 . . ?
N21 C34 H34B 109.5 . . ?
N21 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N16 C71 H71A 109.5 . . ?
N16 C71 H71B 109.5 . . ?
N16 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N17 C69 H69A 109.8 . . ?
N17 C69 H69B 109.8 . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 N17 109.2(8) . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
N16 C70 H70A 109.6 . . ?
N16 C70 H70B 109.6 . . ?
C69 C70 N16 110.4(8) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
N21 C33 H33A 109.5 . . ?
N21 C33 H33B 109.5 . . ?
N21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N16 C72 H72A 109.5 . . ?
N16 C72 H72B 109.5 . . ?
N16 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N20 C30 H30A 109.5 . . ?
N20 C30 H30B 109.5 . . ?
N20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N20 C31 H31A 109.7 . . ?
N20 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 N20 109.6(12) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N20 C29 H29A 109.5 . . ?
N20 C29 H29B 109.5 . . ?
N20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N21 C32 H32A 110.7 . . ?
N21 C32 H32B 110.7 . . ?
C31 C32 N21 105.3(13) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
S4 C28 H28A 109.6 . . ?
S4 C28 H28B 109.2 . . ?
S4 C28 H28C 109.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
S4A C28 H28D 109.6 . . ?
S4A C28 H28E 109.5 . . ?
S4A C28 H28F 109.3 . . ?
S4 C27 H27A 109.5 . . ?
S4 C27 H27B 109.5 . . ?
S4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
S4A C27 H27D 109.5 . . ?
S4A C27 H27E 109.5 . . ?
S4A C27 H27F 109.5 . . ?
O19 S4A C28 105.0(11) . . ?
O19 S4A C27 115.0(12) . . ?
C27 S4A C28 104.8(12) . . ?
N21 C32A H32C 110.2 . . ?
N21 C32A H32D 110.2 . . ?
H32C C32A H32D 108.5 . . ?
C31A C32A N21 107(2) . . ?
C31A C32A H32C 110.2 . . ?
C31A C32A H32D 110.2 . . ?
N20 C31A H31C 109.8 . . ?
N20 C31A H31D 109.8 . . ?
C32A C31A N20 109(2) . . ?
C32A C31A H31C 109.8 . . ?
C32A C31A H31D 109.8 . . ?
H31C C31A H31D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd3 N14 C50 C46 177.4(6) . . . . ?
Pd3 N14 C49 C48 -175.9(7) . . . . ?
Pd3 N15 C55 C54 -177.4(6) . . . . ?
Pd3 N15 C51 C52 176.1(7) . . . . ?
Pd3 N17 C69 C70 -41.9(9) . . . . ?
Pd3 N16 C70 C69 -38.3(9) . . . . ?
Pd4 N19 C66 C62 173.9(7) . . . . ?
Pd4 N19 C65 C64 -171.2(7) . . . . ?
Pd4 N21 C32 C31 47.5(14) . . . . ?
Pd4 N21 C32A C31A -42(3) . . . . ?
Pd4 N18 C36 C38 180.0(6) . . . . ?
Pd4 N18 C35 C37 177.4(7) . . . . ?
Pd4 N20 C31 C32 40.2(17) . . . . ?
Pd4 N20 C31A C32A -41(4) . . . . ?
C46 C44 C45 C40 -175.5(8) . . . . ?
C46 C44 C43 C42 177.6(8) . . . . ?
N19 C66 C62 C60 178.3(8) . . . . ?
N19 C66 C62 C63 -2.6(13) . . . . ?
N21 C32A C31A N20 57(4) . . . . ?
N17 C69 C70 N16 55.3(10) . . . . ?
C44 C46 C50 N14 175.9(8) . . . . ?
C44 C46 C47 C48 -177.4(8) . . . . ?
C44 C45 C40 C38 174.1(8) . . . . ?
C44 C45 C40 C41 -2.0(12) . . . . ?
C44 C43 C42 C41 -2.1(13) . . . . ?
C61 C60 C62 C66 35.2(13) . . . . ?
C61 C60 C62 C63 -143.9(9) . . . . ?
C61 C60 C59 C58 1.2(14) . . . . ?
C61 C56 C57 C58 0.8(13) . . . . ?
N20 C31 C32 N21 -59.8(19) . . . . ?
C50 N14 C49 C48 -0.4(12) . . . . ?
C50 C46 C44 C45 34.0(12) . . . . ?
C50 C46 C44 C43 -143.6(8) . . . . ?
C50 C46 C47 C48 1.0(13) . . . . ?
C45 C44 C43 C42 0.0(13) . . . . ?
C45 C40 C41 C42 -0.2(12) . . . . ?
C60 C61 C56 C54 -177.3(8) . . . . ?
C60 C61 C56 C57 1.2(13) . . . . ?
C60 C62 C63 C64 -179.7(8) . . . . ?
C38 C40 C41 C42 -176.4(8) . . . . ?
C54 C53 C52 C51 -0.1(13) . . . . ?
C54 C56 C57 C58 179.3(8) . . . . ?
C55 N15 C51 C52 0.0(13) . . . . ?
C55 C54 C53 C52 -1.0(13) . . . . ?
C55 C54 C56 C61 -36.3(12) . . . . ?
C55 C54 C56 C57 145.3(8) . . . . ?
C53 C54 C55 N15 1.7(13) . . . . ?
C53 C54 C56 C61 143.1(9) . . . . ?
C53 C54 C56 C57 -35.4(12) . . . . ?
C53 C52 C51 N15 0.7(14) . . . . ?
C56 C61 C60 C62 176.3(8) . . . . ?
C56 C61 C60 C59 -2.2(13) . . . . ?
C56 C54 C55 N15 -178.9(8) . . . . ?
C56 C54 C53 C52 179.7(8) . . . . ?
C56 C57 C58 C59 -1.8(14) . . . . ?
C36 N18 C35 C37 -2.3(13) . . . . ?
C36 C38 C39 C37 -2.1(12) . . . . ?
C36 C38 C40 C45 -37.4(12) . . . . ?
C36 C38 C40 C41 138.7(8) . . . . ?
C39 C38 C36 N18 2.5(13) . . . . ?
C39 C38 C40 C45 147.1(9) . . . . ?
C39 C38 C40 C41 -36.8(12) . . . . ?
C39 C37 C35 N18 2.6(13) . . . . ?
C66 N19 C65 C64 1.8(13) . . . . ?
C66 C62 C63 C64 1.1(13) . . . . ?
C62 C60 C59 C58 -177.3(9) . . . . ?
C47 C46 C44 C45 -147.7(9) . . . . ?
C47 C46 C44 C43 34.8(12) . . . . ?
C47 C46 C50 N14 -2.6(13) . . . . ?
C47 C48 C49 N14 -1.0(13) . . . . ?
C49 N14 C50 C46 2.2(12) . . . . ?
C49 C48 C47 C46 0.7(13) . . . . ?
C40 C38 C36 N18 -173.3(8) . . . . ?
C40 C38 C39 C37 173.5(8) . . . . ?
C40 C41 C42 C43 2.2(13) . . . . ?
C51 N15 C55 C54 -1.2(13) . . . . ?
C63 C64 C65 N19 -3.3(14) . . . . ?
C65 N19 C66 C62 1.1(13) . . . . ?
C65 C64 C63 C62 1.7(14) . . . . ?
C57 C58 C59 C60 0.8(14) . . . . ?
C43 C44 C45 C40 2.1(12) . . . . ?
C59 C60 C62 C66 -146.3(9) . . . . ?
C59 C60 C62 C63 34.5(13) . . . . ?
C68 N17 C69 C70 76.5(10) . . . . ?
C35 N18 C36 C38 -0.3(13) . . . . ?
C35 C37 C39 C38 -0.3(13) . . . . ?
C67 N17 C69 C70 -165.1(8) . . . . ?
C34 N21 C32 C31 168.0(13) . . . . ?
C34 N21 C32A C31A 99(3) . . . . ?
C71 N16 C70 C69 -158.2(9) . . . . ?
C33 N21 C32 C31 -75.6(15) . . . . ?
C33 N21 C32A C31A -152(3) . . . . ?
C72 N16 C70 C69 83.7(10) . . . . ?
C30 N20 C31 C32 -84.3(16) . . . . ?
C30 N20 C31A C32A -157(3) . . . . ?
C29 N20 C31 C32 158.1(14) . . . . ?
C29 N20 C31A C32A 89(3) . . . . ?

_olex2_date_sample_data_collection 2024-10-14
_olex2_submission_original_sample_id LFZ_WPY_20241014m2l3_DMSO/DMF/Et2O
_olex2_submission_special_instructions 'No special instructions were received'
