# Supplementary Information (SI) for Dalton Transactions.
# 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_24FR033_MA586_173K_auto
_database_code_depnum_ccdc_archive 'CCDC 2521055'
loop_
_audit_author_name
_audit_author_address
'Piero Macchi'
;Department of Chemistry, Materials, and Chemical Engineering, Polytechnic of Milan
Italy
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_audit_creation_date             2026-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C26 H15 N6 O Pd'
_chemical_formula_sum            'C26 H15 N6 O1 Pd1'
_chemical_formula_weight         533.864
_chemical_oxdiff_formula         'C27 H15 N5 O1 Pd1 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pd 0.14122 3.94099 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3

_symmetry_Int_Tables_number      148
_cell_length_a                   39.7582(8)
_cell_length_b                   39.7582(8)
_cell_length_c                   7.91706(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     10838.0(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8622
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.9530
_cell_measurement_theta_min      3.8330
_cell_oxdiff_angle_alpha         89.9723(17)
_cell_oxdiff_angle_beta          90.0386(17)
_cell_oxdiff_angle_gamma         119.940(3)
_cell_oxdiff_length_a            39.7485(10)
_cell_oxdiff_length_b            39.7461(10)
_cell_oxdiff_length_c            7.91663(14)
_cell_oxdiff_measurement_reflns_used 8625
_cell_oxdiff_volume              10838.0(4)
_exptl_absorpt_coefficient_mu    6.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prism
_exptl_crystal_F_000             4825.689
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0080
2 1 0 0.0080
-1 2 -1 0.1188
1 -2 1 0.1058
-1 2 0 0.0192
1 -2 0 0.0192

_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0044 -0.9988 0.0013 -0.0819 -0.0382 -0.0766
2.0044 0.9988 -0.0013 0.0819 0.0382 0.0766
-1.0065 2.0019 -1.0007 -0.0558 -0.1230 0.1603
1.0065 -2.0019 1.0007 0.0558 0.1230 -0.1603
-1.0014 2.0008 -0.0003 0.0516 -0.0566 0.0122
1.0014 -2.0008 0.0003 -0.0516 0.0566 -0.0122

_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.9945
_diffrn_reflns_Laue_measured_fraction_max 0.9308
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22785
_diffrn_reflns_point_group_measured_fraction_full 0.9945
_diffrn_reflns_point_group_measured_fraction_max 0.9308
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.74
_diffrn_reflns_theta_min         3.85
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9308
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  71.00   0.50    1.60    --  105.82 -61.00 120.00   76
  2  ω     33.00  83.00   0.50    1.60    --  105.82 -68.00 164.00  100
  3  ω    101.00 178.00   0.50    1.60    --  105.82  78.00 -44.00  154
  4  ω     33.00  71.00   0.50    1.60    --  105.82 -61.00 -90.00   76
  5  ω     33.00  71.00   0.50    1.60    --  105.82 -61.00-120.00   76
  6  ω    -27.00  27.00   0.50    0.40    --   47.37 -19.00 -30.00  108
  7  ω     33.00 120.00   0.50    0.40    --   47.37  54.00 102.00  174
  8  ω    -61.00  25.00   0.50    0.40    --  -47.37  54.00 102.00  172
  9  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00  60.00   62
 10  ω    -62.00 -19.00   0.50    1.60    --  -91.75  54.00 102.00   86
 11  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00 -60.00   62
 12  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00 150.00   62
 13  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00   0.00   62
 14  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00-120.00   62
 15  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00-150.00   62
 16  ω    -51.00 -20.00   0.50    1.60    --  -91.75  45.00-180.00   62
 17  ω    -80.00 -19.00   0.50    1.60    --  -91.75  95.00 -31.00  122
 18  ω   -166.00 -78.00   0.50    1.60    --  -91.75 -15.00   0.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0224628000
_diffrn_orient_matrix_UB_12      0.0370349000
_diffrn_orient_matrix_UB_13      0.1072719000
_diffrn_orient_matrix_UB_21      0.0265823000
_diffrn_orient_matrix_UB_22      -0.0149885000
_diffrn_orient_matrix_UB_23      0.0662024000
_diffrn_orient_matrix_UB_31      0.0280946000
_diffrn_orient_matrix_UB_32      0.0201142000
_diffrn_orient_matrix_UB_33      -0.1482496000
_diffrn_oxdiff_digest_hkl        
;
433e6289b592101cdc6857e7547ae1bd3840ff
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              42
_reflns_limit_h_min              0
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                3890
_reflns_number_total             4720
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.4655
_refine_diff_density_min         -0.7990
_refine_diff_density_rms         0.0849
_refine_ls_d_res_high            0.7920
_refine_ls_d_res_low             11.4772
_refine_ls_goodness_of_fit_ref   0.8183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      0.8183
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+12.9289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1091
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C14(H14), C18(H18), C10(H10), C1(H1), C24(H24), C17(H17),
 C15(H15), C2(H2), C9(H9), C5(H5), C6(H6), C8(H8), C3(H3)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Pd1 Pd 0.222903(7) 0.381050(7) 0.73919(3) 0.03728(11) Uani 1.000000 .
O1 O 0.21351(8) 0.30762(7) 0.6072(3) 0.0521(6) Uani 1.000000 .
N2 N 0.24576(8) 0.43119(8) 0.8895(3) 0.0408(6) Uani 1.000000 .
N3 N 0.17597(8) 0.38043(8) 0.6379(3) 0.0391(6) Uani 1.000000 .
N1 N 0.27184(8) 0.38217(9) 0.8312(4) 0.0440(6) Uani 1.000000 .
N4 N 0.19941(9) 0.33064(8) 0.6158(4) 0.0432(6) Uani 1.000000 .
N5 N 0.03017(10) 0.28947(9) 0.2584(4) 0.0540(8) Uani 1.000000 .
C21 C 0.15173(9) 0.34729(9) 0.5573(4) 0.0376(7) Uani 1.000000 .
C13 C 0.16899(9) 0.41197(9) 0.6397(4) 0.0350(6) Uani 1.000000 .
C20 C 0.16433(10) 0.31940(9) 0.5444(4) 0.0409(7) Uani 1.000000 .
C12 C 0.29422(9) 0.41358(10) 0.9307(4) 0.0422(7) Uani 1.000000 .
C22 C 0.11672(10) 0.33840(9) 0.4771(4) 0.0401(7) Uani 1.000000 .
H22 H 0.10794(10) 0.35665(9) 0.4790(4) 0.0481(8) Uiso 1.000000 R
C25 C 0.14191(11) 0.28388(10) 0.4579(4) 0.0441(8) Uani 1.000000 .
H25 H 0.15086(11) 0.26582(10) 0.4494(4) 0.0529(9) Uiso 1.000000 R
C14 C 0.19612(10) 0.44692(10) 0.5672(4) 0.0430(7) Uani 1.000000 .
H14 H 0.21663(10) 0.44802(10) 0.5013(4) 0.0516(9) Uiso 1.000000 R
C23 C 0.09494(10) 0.30315(9) 0.3954(4) 0.0407(7) Uani 1.000000 .
C11 C 0.28047(9) 0.43999(10) 0.9614(4) 0.0421(7) Uani 1.000000 .
C26 C 0.05910(11) 0.29501(9) 0.3177(4) 0.0445(8) Uani 1.000000 .
C18 C 0.13744(10) 0.40986(11) 0.7251(4) 0.0447(8) Uani 1.000000 .
H18 H 0.11785(10) 0.38577(11) 0.7697(4) 0.0537(9) Uiso 1.000000 R
C10 C 0.23065(11) 0.45308(11) 0.9322(5) 0.0467(8) Uani 1.000000 .
H10 H 0.20573(11) 0.44639(11) 0.8896(5) 0.0560(9) Uiso 1.000000 R
C1 C 0.28321(11) 0.35613(12) 0.8038(5) 0.0524(9) Uani 1.000000 .
H1 H 0.26842(11) 0.33475(12) 0.7308(5) 0.0629(11) Uiso 1.000000 R
C7 C 0.30127(10) 0.47175(11) 1.0697(5) 0.0496(8) Uani 1.000000 .
C24 C 0.10745(10) 0.27564(10) 0.3870(5) 0.0460(8) Uani 1.000000 .
H24 H 0.09186(10) 0.25146(10) 0.3319(5) 0.0552(10) Uiso 1.000000 R
C16 C 0.16342(11) 0.47817(11) 0.6822(5) 0.0489(8) Uani 1.000000 .
C17 C 0.13468(11) 0.44288(12) 0.7449(5) 0.0528(9) Uani 1.000000 .
H17 H 0.11294(11) 0.44140(12) 0.8018(5) 0.0633(11) Uiso 1.000000 R
C4 C 0.32858(11) 0.41974(13) 1.0088(5) 0.0559(10) Uani 1.000000 .
C15 C 0.19377(11) 0.48004(11) 0.5892(5) 0.0506(8) Uani 1.000000 .
H15 H 0.21280(11) 0.50394(11) 0.5409(5) 0.0608(10) Uiso 1.000000 R
C2 C 0.31682(13) 0.36003(15) 0.8818(5) 0.0609(11) Uani 1.000000 .
H2 H 0.32394(13) 0.34078(15) 0.8643(5) 0.0731(13) Uiso 1.000000 R
C9 C 0.24962(12) 0.48548(12) 1.0369(5) 0.0564(9) Uani 1.000000 .
H9 H 0.23808(12) 0.50088(12) 1.0611(5) 0.0677(11) Uiso 1.000000 R
C5 C 0.34971(11) 0.45284(13) 1.1136(5) 0.0598(11) Uani 1.000000 .
H5 H 0.37333(11) 0.45746(13) 1.1639(5) 0.0718(13) Uiso 1.000000 R
C6 C 0.33672(12) 0.47765(13) 1.1424(6) 0.0618(11) Uani 1.000000 .
H6 H 0.35141(12) 0.49961(13) 1.2126(6) 0.0741(13) Uiso 1.000000 R
C8 C 0.28492(12) 0.49500(12) 1.1047(6) 0.0578(9) Uani 1.000000 .
H8 H 0.29822(12) 0.51721(12) 1.1750(6) 0.0694(11) Uiso 1.000000 R
C3 C 0.33912(12) 0.39109(14) 0.9818(5) 0.0589(11) Uani 1.000000 .
H3 H 0.36180(12) 0.39355(14) 1.0336(5) 0.0707(13) Uiso 1.000000 R
C19 C 0.16322(16) 0.51330(15) 0.7228(7) 0.0741(14) Uani 1.000000 .
N6 N 0.16375(19) 0.54111(17) 0.7624(8) 0.115(2) Uani 1.000000 .


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 N2 2.098(3) . ?
Pd1 N3 2.020(3) . ?
Pd1 N1 2.057(3) . ?
Pd1 N4 1.993(3) . ?
O1 N4 1.292(4) . ?
N2 C11 1.367(4) . ?
N2 C10 1.325(5) . ?
N3 C21 1.342(4) . ?
N3 C13 1.413(4) . ?
N1 C12 1.364(5) . ?
N1 C1 1.338(5) . ?
N4 C20 1.357(5) . ?
N5 C26 1.157(5) . ?
C21 C20 1.430(5) . ?
C21 C22 1.405(5) . ?
C13 C14 1.388(5) . ?
C13 C18 1.390(4) . ?
C20 C25 1.414(5) . ?
C12 C11 1.426(5) . ?
C12 C4 1.405(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.361(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C23 C26 1.433(5) . ?
C23 C24 1.411(5) . ?
C11 C7 1.403(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.394(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.409(6) . ?
C7 C6 1.429(5) . ?
C7 C8 1.398(6) . ?
C24 H24 0.9500 . ?
C16 C17 1.385(6) . ?
C16 C15 1.384(5) . ?
C16 C19 1.437(6) . ?
C17 H17 0.9500 . ?
C4 C5 1.421(6) . ?
C4 C3 1.413(6) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.358(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.342(7) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C19 N6 1.139(6) . ?

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
N3 Pd1 N2 101.27(11) . . ?
N1 Pd1 N2 79.81(12) . . ?
N1 Pd1 N3 177.31(11) . . ?
N4 Pd1 N2 174.79(11) . . ?
N4 Pd1 N3 80.06(11) . . ?
N4 Pd1 N1 99.09(12) . . ?
C11 N2 Pd1 112.4(2) . . ?
C10 N2 Pd1 130.2(2) . . ?
C10 N2 C11 117.2(3) . . ?
C21 N3 Pd1 114.0(2) . . ?
C13 N3 Pd1 125.1(2) . . ?
C13 N3 C21 120.8(3) . . ?
C12 N1 Pd1 113.6(2) . . ?
C1 N1 Pd1 127.4(3) . . ?
C1 N1 C12 118.9(3) . . ?
O1 N4 Pd1 125.9(2) . . ?
C20 N4 Pd1 115.0(2) . . ?
C20 N4 O1 118.9(3) . . ?
C20 C21 N3 115.9(3) . . ?
C22 C21 N3 126.6(3) . . ?
C22 C21 C20 117.4(3) . . ?
C14 C13 N3 119.0(3) . . ?
C18 C13 N3 121.5(3) . . ?
C18 C13 C14 119.2(3) . . ?
C21 C20 N4 114.6(3) . . ?
C25 C20 N4 124.2(3) . . ?
C25 C20 C21 121.2(3) . . ?
C11 C12 N1 117.2(3) . . ?
C4 C12 N1 123.1(3) . . ?
C4 C12 C11 119.6(4) . . ?
H22 C22 C21 119.83(19) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8(2) . . ?
H25 C25 C20 120.1(2) . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1(2) . . ?
H14 C14 C13 119.50(19) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5(2) . . ?
C26 C23 C22 118.5(3) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 C26 120.1(3) . . ?
C12 C11 N2 116.8(3) . . ?
C7 C11 N2 123.4(3) . . ?
C7 C11 C12 119.8(3) . . ?
C23 C26 N5 177.6(4) . . ?
H18 C18 C13 120.1(2) . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1(2) . . ?
H10 C10 N2 118.5(2) . . ?
C9 C10 N2 123.0(3) . . ?
C9 C10 H10 118.5(2) . . ?
H1 C1 N1 119.6(2) . . ?
C2 C1 N1 120.8(4) . . ?
C2 C1 H1 119.6(3) . . ?
C6 C7 C11 118.9(4) . . ?
C8 C7 C11 117.2(3) . . ?
C8 C7 C6 123.9(4) . . ?
C23 C24 C25 119.8(3) . . ?
H24 C24 C25 120.1(2) . . ?
H24 C24 C23 120.1(2) . . ?
C15 C16 C17 120.1(3) . . ?
C19 C16 C17 120.1(4) . . ?
C19 C16 C15 119.7(4) . . ?
C16 C17 C18 120.4(3) . . ?
H17 C17 C18 119.8(2) . . ?
H17 C17 C16 119.8(2) . . ?
C5 C4 C12 119.4(4) . . ?
C3 C4 C12 116.6(4) . . ?
C3 C4 C5 124.0(4) . . ?
C16 C15 C14 119.4(3) . . ?
H15 C15 C14 120.3(2) . . ?
H15 C15 C16 120.3(2) . . ?
H2 C2 C1 119.7(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7(2) . . ?
H9 C9 C10 120.2(2) . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2(3) . . ?
H5 C5 C4 119.6(2) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6(2) . . ?
C5 C6 C7 121.4(4) . . ?
H6 C6 C7 119.3(3) . . ?
H6 C6 C5 119.3(2) . . ?
C9 C8 C7 119.4(4) . . ?
H8 C8 C7 120.3(2) . . ?
H8 C8 C9 120.3(3) . . ?
C2 C3 C4 120.0(4) . . ?
H3 C3 C4 120.0(3) . . ?
H3 C3 C2 120.0(2) . . ?
N6 C19 C16 176.7(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
Pd1 N2 C11 C12 -2.9(2) . . . . ?
Pd1 N2 C11 C7 -178.8(2) . . . . ?
Pd1 N2 C10 C9 178.8(3) . . . . ?
Pd1 N3 C21 C20 -4.8(2) . . . . ?
Pd1 N3 C21 C22 179.1(2) . . . . ?
Pd1 N3 C13 C14 58.1(3) . . . . ?
Pd1 N3 C13 C18 -116.1(3) . . . . ?
Pd1 N1 C12 C11 2.0(2) . . . . ?
Pd1 N1 C12 C4 178.9(2) . . . . ?
Pd1 N1 C1 C2 -177.3(3) . . . . ?
Pd1 N4 C20 C21 5.2(2) . . . . ?
Pd1 N4 C20 C25 -177.0(2) . . . . ?
O1 N4 C20 C21 -178.6(3) . . . . ?
O1 N4 C20 C25 -0.8(3) . . . . ?
N2 C11 C12 N1 0.7(3) . . . . ?
N2 C11 C12 C4 -176.4(3) . . . . ?
N2 C11 C7 C6 178.0(3) . . . . ?
N2 C11 C7 C8 0.4(4) . . . . ?
N2 C10 C9 C8 -2.2(4) . . . . ?
N3 C21 C20 N4 -0.2(3) . . . . ?
N3 C21 C20 C25 -178.1(3) . . . . ?
N3 C21 C22 C23 178.6(3) . . . . ?
N3 C13 C14 C15 -169.6(3) . . . . ?
N3 C13 C18 C17 170.6(3) . . . . ?
N1 C12 C11 C7 176.8(3) . . . . ?
N1 C12 C4 C5 -178.6(3) . . . . ?
N1 C12 C4 C3 -0.9(4) . . . . ?
N1 C1 C2 C3 -2.3(4) . . . . ?
N4 C20 C21 C22 176.3(3) . . . . ?
N4 C20 C25 C24 -178.4(3) . . . . ?
C21 N3 C13 C14 -118.2(3) . . . . ?
C21 N3 C13 C18 67.5(3) . . . . ?
C21 C20 C25 C24 -0.7(4) . . . . ?
C21 C22 C23 C26 179.0(3) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C13 N3 C21 C20 171.9(3) . . . . ?
C13 N3 C21 C22 -4.2(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C13 C18 C17 C16 -0.9(4) . . . . ?
C20 C21 C22 C23 2.6(3) . . . . ?
C20 C25 C24 C23 2.1(4) . . . . ?
C12 N1 C1 C2 2.7(4) . . . . ?
C12 C11 N2 C10 172.7(3) . . . . ?
C12 C11 C7 C6 2.2(4) . . . . ?
C12 C11 C7 C8 -175.4(3) . . . . ?
C12 C4 C5 C6 1.8(4) . . . . ?
C12 C4 C3 C2 1.3(4) . . . . ?
C22 C21 C20 C25 -1.6(3) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C25 C24 C23 C26 178.6(3) . . . . ?
C14 C13 C18 C17 -3.7(4) . . . . ?
C14 C15 C16 C17 -3.3(4) . . . . ?
C14 C15 C16 C19 172.6(4) . . . . ?
C11 N2 C10 C9 4.1(4) . . . . ?
C11 C12 N1 C1 -178.0(3) . . . . ?
C11 C12 C4 C5 -1.8(4) . . . . ?
C11 C12 C4 C3 175.9(3) . . . . ?
C11 C7 C6 C5 -2.2(4) . . . . ?
C11 C7 C8 C9 1.6(4) . . . . ?
C18 C13 C14 C15 4.8(4) . . . . ?
C18 C17 C16 C15 4.5(4) . . . . ?
C18 C17 C16 C19 -171.5(4) . . . . ?
C10 N2 C11 C7 -3.3(4) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
C1 N1 C12 C4 -1.1(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C7 C11 C12 C4 -0.2(4) . . . . ?
C7 C6 C5 C4 0.2(5) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
C9 C8 C7 C6 -175.9(4) . . . . ?
C5 C6 C7 C8 175.2(4) . . . . ?
C6 C5 C4 C3 -175.7(4) . . . . ?

_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 0.000 0.000 -0.566 640.1 136.5 ?
2 0.333 0.667 -0.829 640.1 136.5 ?
3 0.667 0.333 -0.123 640.1 136.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_refine_special_details          'Mask (Olex2)'
