# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Pd2LCl4
_database_code_depnum_ccdc_archive 'CCDC 2093923'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Cl4 N6 Pd2, 0.5(C4 H6 N2), 0.5(O)'
_chemical_formula_sum            'C44 H45 Cl4 N7 O0.50 Pd2'
_chemical_formula_weight         1034.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNClPdO
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'
Cl Cl 0.3639 0.7018 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.2066(2)
_cell_length_b                   23.2676(4)
_cell_length_c                   14.0442(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4315.58(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.6390
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.407
_diffrn_reflns_theta_min         3.676
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   8.00   0.50    0.50    --    0.00  38.00-180.00   54
  2  ω     25.00  88.00   0.50    0.50    --    0.00  38.00-180.00  126
  3  ω     42.00  89.00   0.50    0.50    --    0.00  38.00 -90.00   94
  4  ω     74.00 122.00   0.50    1.89    --   98.20 -45.00-150.00   96
  5  ω     14.00  57.00   0.50    1.89    --   98.20 -45.00-150.00   86
  6  ω     12.00  55.00   0.50    1.89    --   98.20 -30.00   0.00   86
  7  ω     70.00 127.00   0.50    1.89    --   98.20 -30.00   0.00  114
  8  ω     12.00  96.00   0.50    1.89    --   98.20 -45.00   0.00  168
  9  ω     88.00 187.00   0.50    1.89    --   98.20  77.00 -30.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296449000
_diffrn_orient_matrix_UB_12      -0.0408072000
_diffrn_orient_matrix_UB_13      0.0817470000
_diffrn_orient_matrix_UB_21      0.0623410000
_diffrn_orient_matrix_UB_22      -0.0366237000
_diffrn_orient_matrix_UB_23      -0.0701142000
_diffrn_orient_matrix_UB_31      0.0940519000
_diffrn_orient_matrix_UB_32      0.0371130000
_diffrn_orient_matrix_UB_33      0.0207305000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3555
_reflns_number_total             4336
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1332P)²+8.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C1
 with sigma of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) O1W(0.25)
4.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C18(H18A,H18B), C11(H11A,H11B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C13(H13), C10(H10), C14(H14), C9(H9), C7(H7), C16(H16),
 C15(H15), C6(H6), C2(H2A), C1(H1)
4.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_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 0.12230(3) 0.50661(2) 0.51700(4) 0.0496(2) Uani 1 1 d . . . . .
Cl2 Cl 0.04970(12) 0.51189(7) 0.66565(12) 0.0575(4) Uani 1 1 d . . . . .
Cl1 Cl 0.14507(13) 0.40806(7) 0.52196(13) 0.0603(4) Uani 1 1 d . . . . .
N3 N 0.1038(4) 0.5928(2) 0.4986(4) 0.0458(11) Uani 1 1 d . . . . .
H3 H 0.031983 0.602743 0.514156 0.055 Uiso 1 1 calc R . . . .
N2 N 0.1900(4) 0.5090(2) 0.3859(4) 0.0519(12) Uani 1 1 d . . . . .
H2 H 0.154159 0.479887 0.345702 0.062 Uiso 1 1 calc R . . . .
N1 N 0.5246(4) 0.6933(2) 0.6419(5) 0.0635(15) Uani 1 1 d . . . . .
H1A H 0.582271 0.709075 0.665895 0.076 Uiso 0.5 1 calc R . . . .
H1B H 0.521578 0.703779 0.579561 0.076 Uiso 0.5 1 calc R . . . .
C17 C 0.1216(4) 0.6057(3) 0.3933(4) 0.0477(13) Uani 1 1 d . . . . .
C19 C 0.1654(4) 0.6902(3) 0.5570(4) 0.0459(12) Uani 1 1 d . . . . .
C20 C 0.0817(4) 0.7203(3) 0.5937(4) 0.0496(13) Uani 1 1 d . . . . .
H20 H 0.025294 0.699881 0.618483 0.059 Uiso 1 1 calc R . . . .
C12 C 0.1705(4) 0.5650(3) 0.3420(4) 0.0539(14) Uani 1 1 d . . . . .
C18 C 0.1712(4) 0.6262(3) 0.5633(4) 0.0477(13) Uani 1 1 d . . . . .
H18A H 0.242008 0.614554 0.550416 0.057 Uiso 1 1 calc R . . . .
H18B H 0.155524 0.614855 0.629645 0.057 Uiso 1 1 calc R . . . .
C21 C 0.2451(5) 0.7207(3) 0.5195(4) 0.0502(14) Uani 1 1 d . . . . .
H21 H 0.301111 0.700613 0.493182 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4440(4) 0.7207(3) 0.6874(5) 0.0619(17) Uani 1 1 d D . . . .
C13 C 0.1941(5) 0.5749(3) 0.2481(5) 0.0631(16) Uani 1 1 d . . . . .
H13 H 0.230134 0.546946 0.212375 0.076 Uiso 1 1 calc R . . . .
C10 C 0.4286(5) 0.5476(3) 0.6066(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.436050 0.535634 0.670906 0.084 Uiso 1 1 calc R . . . .
C14 C 0.1647(6) 0.6262(3) 0.2061(5) 0.0662(17) Uani 1 1 d . . . . .
H14 H 0.181635 0.634017 0.141647 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3725(5) 0.5138(3) 0.5426(7) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.341495 0.479381 0.564252 0.076 Uiso 1 1 calc R . . . .
C7 C 0.4075(5) 0.5801(3) 0.4190(6) 0.0683(19) Uani 1 1 d . . . . .
H7 H 0.401531 0.591361 0.354190 0.082 Uiso 1 1 calc R . . . .
C8 C 0.3621(4) 0.5300(3) 0.4497(6) 0.0569(16) Uani 1 1 d . . . . .
C16 C 0.0896(5) 0.6567(3) 0.3534(5) 0.0622(16) Uani 1 1 d . . . . .
H16 H 0.054183 0.684515 0.390009 0.075 Uiso 1 1 calc R . . . .
C15 C 0.1108(5) 0.6658(4) 0.2587(5) 0.0674(18) Uani 1 1 d . . . . .
H15 H 0.087816 0.700066 0.228875 0.081 Uiso 1 1 calc R . . . .
C5 C 0.4729(5) 0.5979(3) 0.5762(7) 0.073(2) Uani 1 1 d . . . . .
C11 C 0.3002(5) 0.4929(3) 0.3842(6) 0.0613(17) Uani 1 1 d . . . . .
H11A H 0.307583 0.452199 0.403404 0.074 Uiso 1 1 calc R . . . .
H11B H 0.326310 0.496821 0.318446 0.074 Uiso 1 1 calc R . . . .
C6 C 0.4619(5) 0.6143(3) 0.4822(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.491588 0.649164 0.460635 0.086 Uiso 1 1 calc R . . . .
N1S N 0.6469(9) 0.750000 0.4578(8) 0.095(3) Uani 1 2 d S T P . .
C1S C 0.7314(9) 0.750000 0.4558(8) 0.069(3) Uani 1 2 d S T P . .
C2 C 0.3677(5) 0.6897(6) 0.7357(6) 0.098(4) Uani 1 1 d D . . . .
H2A H 0.366216 0.648902 0.736032 0.117 Uiso 1 1 calc R . . . .
C4 C 0.5385(6) 0.6327(4) 0.6435(9) 0.101(3) Uani 1 1 d . . . . .
H4A H 0.525907 0.619008 0.709121 0.122 Uiso 1 1 calc R . . . .
H4B H 0.610340 0.624533 0.628426 0.122 Uiso 1 1 calc R . . . .
C2S C 0.8394(10) 0.750000 0.4577(16) 0.121(6) Uani 1 2 d S T P . .
H2SA H 0.865282 0.766891 0.398628 0.181 Uiso 0.5 1 calc GR . . A -1
H2SB H 0.863985 0.710431 0.463693 0.181 Uiso 0.5 1 calc GR . . A -1
H2SC H 0.863019 0.772678 0.512153 0.181 Uiso 0.5 1 calc GR . . A -1
C1 C 0.2937(6) 0.7226(8) 0.7836(6) 0.172(14) Uani 1 1 d D . . . .
H1 H 0.241640 0.703089 0.817213 0.207 Uiso 1 1 calc R . . . .
O1W O 0.878(2) 0.750000 0.218(4) 0.27(3) Uani 0.5 2 d S T P . .


_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 Cl2 2.3006(18) . ?
Pd1 Cl1 2.3137(18) . ?
Pd1 N3 2.038(6) . ?
Pd1 N2 2.048(6) . ?
N3 H3 1.0000 . ?
N3 C17 1.527(8) . ?
N3 C18 1.491(7) . ?
N2 H2 1.0000 . ?
N2 C12 1.465(8) . ?
N2 C11 1.502(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.395(8) . ?
N1 C4 1.422(10) . ?
C17 C12 1.354(9) . ?
C17 C16 1.377(9) . ?
C19 C20 1.406(8) . ?
C19 C18 1.494(8) . ?
C19 C21 1.375(8) . ?
C20 C20 1.381(12) 7_575 ?
C20 H20 0.9500 . ?
C12 C13 1.375(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C21 1.364(13) 7_575 ?
C21 H21 0.9500 . ?
C3 C3 1.363(15) 7_575 ?
C3 C2 1.413(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.405(11) . ?
C10 C5 1.378(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.365(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(10) . ?
C7 C6 1.393(11) . ?
C8 C11 1.502(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(10) . ?
C15 H15 0.9500 . ?
C5 C6 1.382(12) . ?
C5 C4 1.516(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C6 H6 0.9500 . ?
N1S C1S 1.116(14) . ?
C1S C2S 1.426(18) . ?
C2 H2A 0.9500 . ?
C2 C1 1.411(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C1 C1 1.27(4) 7_575 ?
C1 H1 0.9500 . ?

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
Cl2 Pd1 Cl1 94.58(6) . . ?
N3 Pd1 Cl2 90.73(15) . . ?
N3 Pd1 Cl1 174.40(15) . . ?
N3 Pd1 N2 84.9(2) . . ?
N2 Pd1 Cl2 175.24(15) . . ?
N2 Pd1 Cl1 89.82(15) . . ?
Pd1 N3 H3 108.2 . . ?
C17 N3 Pd1 107.3(4) . . ?
C17 N3 H3 108.2 . . ?
C18 N3 Pd1 111.3(4) . . ?
C18 N3 H3 108.2 . . ?
C18 N3 C17 113.3(5) . . ?
Pd1 N2 H2 106.4 . . ?
C12 N2 Pd1 109.0(4) . . ?
C12 N2 H2 106.4 . . ?
C12 N2 C11 112.6(5) . . ?
C11 N2 Pd1 115.5(4) . . ?
C11 N2 H2 106.4 . . ?
H1A N1 H1B 106.5 . . ?
C3 N1 H1A 106.6 . . ?
C3 N1 H1B 106.6 . . ?
C3 N1 C4 123.0(7) . . ?
C4 N1 H1A 106.6 . . ?
C4 N1 H1B 106.6 . . ?
C12 C17 N3 116.8(5) . . ?
C12 C17 C16 122.1(6) . . ?
C16 C17 N3 121.0(6) . . ?
C20 C19 C18 121.1(5) . . ?
C21 C19 C20 119.0(6) . . ?
C21 C19 C18 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C20 C20 C19 119.9(3) 7_575 . ?
C20 C20 H20 120.0 7_575 . ?
C17 C12 N2 118.9(6) . . ?
C17 C12 C13 120.1(6) . . ?
C13 C12 N2 120.9(6) . . ?
N3 C18 C19 116.9(5) . . ?
N3 C18 H18A 108.1 . . ?
N3 C18 H18B 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C19 C21 H21 119.5 . . ?
C21 C21 C19 121.1(4) 7_575 . ?
C21 C21 H21 119.5 7_575 . ?
N1 C3 C2 122.1(8) . . ?
C3 C3 N1 117.2(4) 7_575 . ?
C3 C3 C2 120.7(6) 7_575 . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.1(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.7(7) . . ?
C8 C9 H9 119.6 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.5(8) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 C11 118.8(7) . . ?
C7 C8 C11 122.0(7) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 C17 117.6(7) . . ?
C15 C16 H16 121.2 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15 119.4 . . ?
C10 C5 C6 119.1(8) . . ?
C10 C5 C4 120.3(8) . . ?
C6 C5 C4 120.5(8) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C8 C11 N2 112.0(5) . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
N1S C1S C2S 177.5(15) . . ?
C3 C2 H2A 121.8 . . ?
C1 C2 C3 116.5(11) . . ?
C1 C2 H2A 121.8 . . ?
N1 C4 C5 116.5(6) . . ?
N1 C4 H4A 108.2 . . ?
N1 C4 H4B 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C1 H1 118.6 . . ?
C1 C1 C2 122.9(8) 7_575 . ?
C1 C1 H1 118.6 7_575 . ?

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 N3 C17 C12 -17.4(6) . . . . ?
Pd1 N3 C17 C16 163.0(5) . . . . ?
Pd1 N3 C18 C19 179.9(4) . . . . ?
Pd1 N2 C12 C17 5.0(7) . . . . ?
Pd1 N2 C12 C13 -170.0(5) . . . . ?
Pd1 N2 C11 C8 -56.8(7) . . . . ?
N3 C17 C12 N2 8.5(8) . . . . ?
N3 C17 C12 C13 -176.5(5) . . . . ?
N3 C17 C16 C15 178.3(6) . . . . ?
N2 C12 C13 C14 173.1(6) . . . . ?
N1 C3 C2 C1 176.4(7) . . . . ?
C17 N3 C18 C19 58.8(7) . . . . ?
C17 C12 C13 C14 -1.8(10) . . . . ?
C17 C16 C15 C14 -1.9(11) . . . . ?
C20 C19 C18 N3 73.3(7) . . . . ?
C20 C19 C21 C21 1.5(7) . . . 7_575 ?
C12 N2 C11 C8 69.3(8) . . . . ?
C12 C17 C16 C15 -1.3(10) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C18 N3 C17 C12 105.9(6) . . . . ?
C18 N3 C17 C16 -73.7(7) . . . . ?
C18 C19 C20 C20 174.9(4) . . . 7_575 ?
C18 C19 C21 C21 -175.0(4) . . . 7_575 ?
C21 C19 C20 C20 -1.5(6) . . . 7_575 ?
C21 C19 C18 N3 -110.3(6) . . . . ?
C3 N1 C4 C5 78.5(12) . . . . ?
C3 C3 C2 C1 -0.5(8) 7_575 . . . ?
C3 C2 C1 C1 0.5(8) . . . 7_575 ?
C13 C14 C15 C16 3.1(11) . . . . ?
C10 C9 C8 C7 0.0(10) . . . . ?
C10 C9 C8 C11 -179.2(6) . . . . ?
C10 C5 C6 C7 -0.6(10) . . . . ?
C10 C5 C4 N1 -137.3(9) . . . . ?
C9 C10 C5 C6 -0.5(10) . . . . ?
C9 C10 C5 C4 -176.5(7) . . . . ?
C9 C8 C11 N2 87.9(8) . . . . ?
C7 C8 C11 N2 -91.2(7) . . . . ?
C8 C7 C6 C5 1.3(10) . . . . ?
C16 C17 C12 N2 -171.8(6) . . . . ?
C16 C17 C12 C13 3.1(9) . . . . ?
C5 C10 C9 C8 0.8(11) . . . . ?
C11 N2 C12 C17 -124.5(6) . . . . ?
C11 N2 C12 C13 60.5(8) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C6 C7 C8 C11 178.1(6) . . . . ?
C6 C5 C4 N1 46.7(13) . . . . ?
C4 N1 C3 C3 174.5(6) . . . 7_575 ?
C4 N1 C3 C2 -2.4(10) . . . . ?
C4 C5 C6 C7 175.4(7) . . . . ?

_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 2.612
_oxdiff_exptl_absorpt_empirical_full_min 0.567
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
