# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ap22pdl2
_database_code_depnum_ccdc_archive 'CCDC 1971128'
loop_
_audit_author_name
_audit_author_address
'Maylis Orio' 'CNRS Aix Marseille University'
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N6 Pd S4, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H36 N8 O2 Pd S4'
_chemical_formula_weight         727.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c20 h22 n6 s4 Pd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.3380(3)
_cell_length_b                   12.5181(3)
_cell_length_c                   12.8599(3)
_cell_angle_alpha                70.595(2)
_cell_angle_beta                 70.544(2)
_cell_angle_gamma                82.812(2)
_cell_volume                     1623.01(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14869
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.7500
_cell_measurement_theta_min      3.7370
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    7.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.843
_diffrn_reflns_theta_min         3.744
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -35.00   1.00    1.00    --    0.00-178.00 -60.00   66
  2  ω    -91.00  47.00   1.00    1.00    --    0.00 -38.00-120.00  138
  3  ω    -91.00  35.00   1.00    1.00    --    0.00 -57.00 -30.00  126
  4  ω    -42.00 -17.00   1.00    1.00    --   26.00 129.00   3.17   25
  5  ω      2.00  27.00   1.00    5.00    --   50.00  92.00  87.29   25
  6  ω   -106.00 -67.00   1.00    5.00    --  -52.94 -77.00 -90.00   39
  7  ω    -85.00 -16.00   1.00    5.00    --  -52.94 125.00-150.00   69
  8  ω    -94.00  -6.00   1.00    5.00    --  -52.94 125.00  30.00   88
  9  ω    106.00 145.00   1.00    5.00    --   52.94 125.00 -90.00   39
 10  ω      6.00  31.00   1.00    5.00    --   52.94  90.00-117.73   25
 11  ω      6.00  31.00   1.00    5.00    --   52.94  90.00   4.72   25
 12  ω     10.00  35.00   1.00    5.00    --   54.00  83.00-178.95   25
 13  ω     14.00  40.00   1.00    5.00    --   58.00  83.00 -74.09   26
 14  ω     55.00 132.00   1.00    5.00    --   58.00  71.00  48.42   77
 15  ω     18.00  45.00   1.00    5.00    --   62.00  77.00 -15.46   27
 16  ω     62.00 158.00   1.00    5.00    --   62.00  71.00 164.86   96
 17  ω     68.00 161.00   1.00    5.00    --   62.00  76.00 105.64   93
 18  ω     19.00  46.00   1.00    5.00    --   62.00  71.00 164.86   27
 19  ω     41.00 143.00   1.00    5.00    --   62.00  70.00 -71.83  102
 20  ω     19.00  67.00   1.00    5.00    --   62.00  76.00 105.64   48
 21  ω     18.00  43.00   1.00    5.00    --   62.00  82.00  11.29   25
 22  ω     18.00  43.00   1.00    5.00    --   62.00  80.00-100.71   25
 23  ω     18.00  45.00   1.00    5.00    --   62.00  79.00  61.61   27
 24  ω     53.00 152.00   1.00    5.00    --   62.00  77.00 -15.46   99
 25  ω     18.00  45.00   1.00    5.00    --   62.00  80.00-170.72   27
 26  ω     39.00  65.00   1.00   10.00    --   82.00  75.00-170.70   26
 27  ω     43.00  83.00   1.00   10.00    --   86.00  73.00-153.16   40
 28  ω     62.00 178.00   1.00   10.00    --  105.88  77.00   0.00  116
 29  ω     96.00 178.00   1.00   10.00    --  105.88  77.00  30.00   82
 30  ω     62.00 145.00   1.00   10.00    --  105.88  77.00 -90.00   83
 31  ω     62.00  88.00   1.00   10.00    --  105.88  77.00  30.00   26
 32  ω     81.00 148.00   1.00   10.00    --  105.88 -91.00 -60.00   67
 33  ω     27.00 115.00   1.00   10.00    --  105.88-111.00-180.00   88
 34  ω      9.00  61.00   1.00   10.00    --  105.88 -91.00 -60.00   52
 35  ω     62.00 169.00   1.00   10.00    --  105.88  77.00-180.00  107
 36  ω     10.00 143.00   1.00   10.00    --  105.88 -91.00-150.00  133
 37  ω     62.00 178.00   1.00   10.00    --  105.88  77.00 120.00  116
 38  ω     62.00  92.00   1.00   10.00    --  105.88  77.00-150.00   30
 39  ω     64.00  92.00   1.00   10.00    --  105.88  63.00 -30.00   28
 40  ω     99.00 177.00   1.00   10.00    --  105.88  77.00 -60.00   78
 41  ω     62.00  89.00   1.00   10.00    --  105.88  63.00  60.00   27
 42  ω     62.00  88.00   1.00   10.00    --  105.88  77.00 -60.00   26
 43  ω     63.00 131.00   1.00   10.00    --  105.88  77.00 -30.00   68
 44  ω     86.00 149.00   1.00   10.00    --  105.88 178.00-150.00   63
 45  ω     95.00 178.00   1.00   10.00    --  105.88  77.00-150.00   83
 46  ω     62.00  89.00   1.00   10.00    --  105.88  63.00-120.00   27
 47  ω     62.00 167.00   1.00   10.00    --  105.88  77.00  90.00  105
 48  ω     62.00 152.00   1.00   10.00    --  105.88  77.00-120.00   90
 49  ω    100.00 127.00   1.00   10.00    --  105.88  77.00  60.00   27
 50  ω     62.00  88.00   1.00   10.00    --  105.88  77.00  60.00   26
 51  ω     62.00 178.00   1.00   10.00    --  105.88  76.00 147.00  116
 52  ω     62.00 132.00   1.00   10.00    --  105.88  63.00  90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1395000000
_diffrn_orient_matrix_UB_12      -0.0114509000
_diffrn_orient_matrix_UB_13      0.0172422000
_diffrn_orient_matrix_UB_21      -0.0065210000
_diffrn_orient_matrix_UB_22      -0.1074886000
_diffrn_orient_matrix_UB_23      0.1042421000
_diffrn_orient_matrix_UB_31      -0.0356214000
_diffrn_orient_matrix_UB_32      0.0731049000
_diffrn_orient_matrix_UB_33      0.0818648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5619
_reflns_number_total             5954
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.023
_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)+(0.0597P)²+0.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C3(H3), C4(H4), C6(H6A), C7(H7), C13(H13), C14(H14), C16(H16),
  C17(H17), C23(H23), C26(H26)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60499(2) 0.25542(2) 0.40142(2) 0.05007(10) Uani 1 1 d . . . . .
S1 S 1.11436(13) -0.16843(11) 0.89690(12) 0.0918(3) Uani 1 1 d . . . . .
S2 S 0.69928(9) 0.31856(7) 0.50108(9) 0.0649(2) Uani 1 1 d . . . . .
S3 S 0.48574(9) 0.39596(7) 0.31859(8) 0.0621(2) Uani 1 1 d . . . . .
S4 S 0.20587(13) 0.25482(11) -0.16525(12) 0.0921(3) Uani 1 1 d . . . . .
N1 N 0.8408(3) 0.1851(2) 0.6184(3) 0.0593(7) Uani 1 1 d . . . . .
H1 H 0.847225 0.249912 0.625404 0.071 Uiso 1 1 calc R . . . .
N2 N 0.7638(2) 0.0928(2) 0.5267(3) 0.0553(6) Uani 1 1 d . . . . .
N3 N 0.6914(2) 0.1108(2) 0.4570(2) 0.0519(6) Uani 1 1 d . . . . .
N4 N 0.5500(2) 0.1661(2) 0.3252(2) 0.0510(6) Uani 1 1 d . . . . .
N5 N 0.4796(3) 0.2085(2) 0.2525(2) 0.0540(6) Uani 1 1 d . . . . .
N6 N 0.3877(3) 0.3758(2) 0.1677(3) 0.0573(6) Uani 1 1 d . . . . .
H6 H 0.371069 0.445149 0.166271 0.069 Uiso 1 1 calc R . . . .
C1 C 1.0992(5) -0.3012(4) 0.8813(5) 0.1035(17) Uani 1 1 d . . . . .
H1A H 1.142038 -0.299567 0.802635 0.155 Uiso 1 1 calc GR . . . .
H1B H 1.012283 -0.316037 0.900322 0.155 Uiso 1 1 calc GR . . . .
H1C H 1.135219 -0.359748 0.932569 0.155 Uiso 1 1 calc GR . . . .
C2 C 1.0319(3) -0.0723(3) 0.8107(3) 0.0646(9) Uani 1 1 d . . . . .
C3 C 1.0080(4) 0.0351(3) 0.8246(3) 0.0678(9) Uani 1 1 d . . . . .
H3 H 1.034708 0.051115 0.878766 0.081 Uiso 1 1 calc R . . . .
C4 C 0.9464(3) 0.1169(3) 0.7606(3) 0.0653(9) Uani 1 1 d . . . . .
H4 H 0.932611 0.188062 0.770949 0.078 Uiso 1 1 calc R . . . .
C5 C 0.9040(3) 0.0951(3) 0.6800(3) 0.0548(7) Uani 1 1 d . . . . .
C6 C 0.9278(3) -0.0111(3) 0.6643(3) 0.0615(8) Uani 1 1 d . . . . .
H6A H 0.900930 -0.027055 0.610247 0.074 Uiso 1 1 calc R . . . .
C7 C 0.9913(3) -0.0930(3) 0.7290(3) 0.0645(8) Uani 1 1 d . . . . .
H7 H 1.007140 -0.163611 0.717435 0.077 Uiso 1 1 calc R . . . .
C8 C 0.7726(3) 0.1860(3) 0.5507(3) 0.0537(7) Uani 1 1 d . . . . .
C9 C 0.6719(3) 0.0294(2) 0.4213(3) 0.0504(7) Uani 1 1 d . . . . .
C10 C 0.5928(3) 0.0612(2) 0.3455(3) 0.0505(7) Uani 1 1 d . . . . .
C11 C 0.4500(3) 0.3167(3) 0.2413(3) 0.0525(7) Uani 1 1 d . . . . .
C12 C 0.3451(3) 0.3423(3) 0.0921(3) 0.0537(7) Uani 1 1 d . . . . .
C13 C 0.3157(3) 0.2310(3) 0.1104(3) 0.0604(8) Uani 1 1 d . . . . .
H13 H 0.324251 0.173252 0.175281 0.072 Uiso 1 1 calc R . . . .
C14 C 0.2735(3) 0.2076(3) 0.0308(4) 0.0652(9) Uani 1 1 d . . . . .
H14 H 0.253577 0.133509 0.043664 0.078 Uiso 1 1 calc R . . . .
C15 C 0.2601(3) 0.2915(3) -0.0678(3) 0.0637(8) Uani 1 1 d . . . . .
C16 C 0.2858(4) 0.4022(3) -0.0822(3) 0.0680(9) Uani 1 1 d . . . . .
H16 H 0.273804 0.460572 -0.145323 0.082 Uiso 1 1 calc R . . . .
C17 C 0.3287(3) 0.4267(3) -0.0044(3) 0.0630(8) Uani 1 1 d . . . . .
H17 H 0.346924 0.501142 -0.016815 0.076 Uiso 1 1 calc R . . . .
C18 C 0.2919(6) 0.3462(5) -0.3028(5) 0.1104(18) Uani 1 1 d . . . . .
H18A H 0.269626 0.332405 -0.362866 0.166 Uiso 1 1 calc GR . . . .
H18B H 0.379876 0.331934 -0.314706 0.166 Uiso 1 1 calc GR . . . .
H18C H 0.272645 0.423664 -0.304795 0.166 Uiso 1 1 calc GR . . . .
C19 C 0.7285(3) -0.0861(3) 0.4542(3) 0.0600(8) Uani 1 1 d . . . . .
H19A H 0.796190 -0.095634 0.388975 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.666173 -0.141914 0.477103 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.759464 -0.095168 0.517629 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.5656(4) -0.0191(3) 0.2935(3) 0.0612(8) Uani 1 1 d . . . . .
H20A H 0.503098 0.013613 0.256304 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.535442 -0.088665 0.353381 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.640636 -0.034042 0.237328 0.092 Uiso 1 1 calc GR . . . .
O1 O 0.8943(3) 0.3814(2) 0.6496(3) 0.0947(10) Uani 1 1 d . . . . .
N7 N 0.9036(3) 0.5589(3) 0.6491(4) 0.0795(10) Uani 1 1 d . . . . .
C21 C 0.9668(6) 0.5263(6) 0.7351(6) 0.125(2) Uani 1 1 d . . . . .
H21A H 1.047126 0.561318 0.702685 0.188 Uiso 1 1 calc GR . . . .
H21B H 0.977647 0.445415 0.759601 0.188 Uiso 1 1 calc GR . . . .
H21C H 0.917851 0.550240 0.800554 0.188 Uiso 1 1 calc GR . . . .
C22 C 0.8793(6) 0.6780(4) 0.6008(6) 0.128(3) Uani 1 1 d . . . . .
H22A H 0.828446 0.707515 0.661772 0.192 Uiso 1 1 calc GR . . . .
H22B H 0.836221 0.688332 0.545226 0.192 Uiso 1 1 calc GR . . . .
H22C H 0.957083 0.717489 0.563243 0.192 Uiso 1 1 calc GR . . . .
C23 C 0.8708(4) 0.4821(4) 0.6167(4) 0.0835(12) Uani 1 1 d . . . . .
H23 H 0.825820 0.506288 0.564111 0.100 Uiso 1 1 calc R . . . .
O2 O 0.3495(3) 0.6111(2) 0.1195(3) 0.0810(8) Uani 1 1 d . . . . .
N8 N 0.3860(3) 0.7838(2) 0.1187(2) 0.0559(6) Uani 1 1 d . . . . .
C24 C 0.4344(4) 0.8518(3) 0.1670(4) 0.0727(10) Uani 1 1 d . . . . .
H24A H 0.512496 0.884101 0.113076 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.447329 0.804952 0.238539 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.375530 0.911462 0.181302 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.3502(5) 0.8421(4) 0.0173(4) 0.0890(13) Uani 1 1 d . . . . .
H25A H 0.296621 0.905424 0.029729 0.134 Uiso 1 1 calc GR . . . .
H25B H 0.306298 0.791406 0.001594 0.134 Uiso 1 1 calc GR . . . .
H25C H 0.423547 0.868668 -0.047659 0.134 Uiso 1 1 calc GR . . . .
C26 C 0.3842(4) 0.6723(3) 0.1606(4) 0.0660(9) Uani 1 1 d . . . . .
H26 H 0.410828 0.638040 0.225307 0.079 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.2820(10) . ?
Pd1 S3 2.2752(9) . ?
Pd1 N3 1.977(2) . ?
Pd1 N4 1.978(3) . ?
S1 C1 1.774(6) . ?
S1 C2 1.753(4) . ?
S2 C8 1.777(3) . ?
S3 C11 1.778(3) . ?
S4 C15 1.767(4) . ?
S4 C18 1.782(6) . ?
N1 H1 0.8600 . ?
N1 C5 1.412(4) . ?
N1 C8 1.340(5) . ?
N2 N3 1.356(4) . ?
N2 C8 1.326(4) . ?
N3 C9 1.316(4) . ?
N4 N5 1.361(4) . ?
N4 C10 1.313(4) . ?
N5 C11 1.326(4) . ?
N6 H6 0.8600 . ?
N6 C11 1.338(4) . ?
N6 C12 1.411(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.395(5) . ?
C2 C7 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 C6 1.390(5) . ?
C6 H6A 0.9300 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.465(5) . ?
C9 C19 1.492(4) . ?
C10 C20 1.488(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(5) . ?
C15 C16 1.391(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1 C23 1.215(5) . ?
N7 C21 1.434(7) . ?
N7 C22 1.443(6) . ?
N7 C23 1.302(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
O2 C26 1.227(5) . ?
N8 C24 1.452(5) . ?
N8 C25 1.430(5) . ?
N8 C26 1.318(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?

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
S3 Pd1 S2 110.35(3) . . ?
N3 Pd1 S2 83.94(9) . . ?
N3 Pd1 S3 165.68(9) . . ?
N3 Pd1 N4 81.57(11) . . ?
N4 Pd1 S2 165.40(8) . . ?
N4 Pd1 S3 84.17(8) . . ?
C2 S1 C1 104.8(2) . . ?
C8 S2 Pd1 94.24(12) . . ?
C11 S3 Pd1 94.28(11) . . ?
C15 S4 C18 102.7(2) . . ?
C5 N1 H1 114.7 . . ?
C8 N1 H1 114.7 . . ?
C8 N1 C5 130.5(3) . . ?
C8 N2 N3 111.2(3) . . ?
N2 N3 Pd1 124.9(2) . . ?
C9 N3 Pd1 114.0(2) . . ?
C9 N3 N2 121.1(3) . . ?
N5 N4 Pd1 124.36(19) . . ?
C10 N4 Pd1 114.1(2) . . ?
C10 N4 N5 121.4(3) . . ?
C11 N5 N4 111.5(3) . . ?
C11 N6 H6 114.9 . . ?
C11 N6 C12 130.1(3) . . ?
C12 N6 H6 114.9 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 116.6(3) . . ?
C7 C2 S1 125.7(3) . . ?
C7 C2 C3 117.7(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 116.4(3) . . ?
C6 C5 N1 124.9(3) . . ?
C6 C5 C4 118.7(3) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
N1 C8 S2 114.3(2) . . ?
N2 C8 S2 125.6(3) . . ?
N2 C8 N1 120.1(3) . . ?
N3 C9 C10 115.2(3) . . ?
N3 C9 C19 122.2(3) . . ?
C10 C9 C19 122.6(3) . . ?
N4 C10 C9 115.1(3) . . ?
N4 C10 C20 122.6(3) . . ?
C9 C10 C20 122.2(3) . . ?
N5 C11 S3 125.2(3) . . ?
N5 C11 N6 120.6(3) . . ?
N6 C11 S3 114.1(2) . . ?
C13 C12 N6 124.1(3) . . ?
C17 C12 N6 117.1(3) . . ?
C17 C12 C13 118.7(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 S4 119.4(3) . . ?
C16 C15 S4 123.0(3) . . ?
C16 C15 C14 117.5(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
S4 C18 H18A 109.5 . . ?
S4 C18 H18B 109.5 . . ?
S4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N7 C22 117.7(5) . . ?
C23 N7 C21 120.1(4) . . ?
C23 N7 C22 122.2(5) . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 N7 125.3(5) . . ?
O1 C23 H23 117.4 . . ?
N7 C23 H23 117.4 . . ?
C25 N8 C24 117.1(3) . . ?
C26 N8 C24 121.6(3) . . ?
C26 N8 C25 121.1(3) . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 N8 124.0(4) . . ?
O2 C26 H26 118.0 . . ?
N8 C26 H26 118.0 . . ?

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 S2 C8 N1 -179.1(2) . . . . ?
Pd1 S2 C8 N2 0.5(3) . . . . ?
Pd1 S3 C11 N5 6.9(3) . . . . ?
Pd1 S3 C11 N6 -173.4(2) . . . . ?
Pd1 N3 C9 C10 1.4(3) . . . . ?
Pd1 N3 C9 C19 -179.8(2) . . . . ?
Pd1 N4 N5 C11 -1.5(4) . . . . ?
Pd1 N4 C10 C9 0.6(3) . . . . ?
Pd1 N4 C10 C20 -178.2(2) . . . . ?
S1 C2 C3 C4 178.9(3) . . . . ?
S1 C2 C7 C6 -179.4(3) . . . . ?
S4 C15 C16 C17 -179.6(3) . . . . ?
N1 C5 C6 C7 179.6(3) . . . . ?
N2 N3 C9 C10 -179.4(2) . . . . ?
N2 N3 C9 C19 -0.5(5) . . . . ?
N3 N2 C8 S2 0.6(4) . . . . ?
N3 N2 C8 N1 -179.8(3) . . . . ?
N3 C9 C10 N4 -1.3(4) . . . . ?
N3 C9 C10 C20 177.4(3) . . . . ?
N4 N5 C11 S3 -4.5(4) . . . . ?
N4 N5 C11 N6 175.7(3) . . . . ?
N5 N4 C10 C9 177.3(2) . . . . ?
N5 N4 C10 C20 -1.4(5) . . . . ?
N6 C12 C13 C14 179.5(3) . . . . ?
N6 C12 C17 C16 -179.1(3) . . . . ?
C1 S1 C2 C3 167.9(3) . . . . ?
C1 S1 C2 C7 -13.6(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C2 C7 C6 -0.9(5) . . . . ?
C3 C4 C5 N1 179.8(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 N1 C8 S2 174.7(3) . . . . ?
C5 N1 C8 N2 -4.9(5) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C8 N1 C5 C4 -167.8(3) . . . . ?
C8 N1 C5 C6 13.3(5) . . . . ?
C8 N2 N3 Pd1 -1.8(4) . . . . ?
C8 N2 N3 C9 179.0(3) . . . . ?
C10 N4 N5 C11 -177.8(3) . . . . ?
C11 N6 C12 C13 26.8(5) . . . . ?
C11 N6 C12 C17 -155.1(3) . . . . ?
C12 N6 C11 S3 179.3(3) . . . . ?
C12 N6 C11 N5 -0.9(5) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C12 C17 C16 -0.8(5) . . . . ?
C13 C14 C15 S4 180.0(3) . . . . ?
C13 C14 C15 C16 -2.6(5) . . . . ?
C14 C15 C16 C17 3.0(6) . . . . ?
C15 C16 C17 C12 -1.4(6) . . . . ?
C17 C12 C13 C14 1.3(5) . . . . ?
C18 S4 C15 C14 -144.3(3) . . . . ?
C18 S4 C15 C16 38.3(4) . . . . ?
C19 C9 C10 N4 179.8(3) . . . . ?
C19 C9 C10 C20 -1.4(5) . . . . ?
C21 N7 C23 O1 -3.6(8) . . . . ?
C22 N7 C23 O1 176.0(5) . . . . ?
C24 N8 C26 O2 -176.6(4) . . . . ?
C25 N8 C26 O2 -2.0(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.369
_oxdiff_exptl_absorpt_empirical_full_min 0.580
