# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_211020e
_database_code_depnum_ccdc_archive 'CCDC 2127900'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 Cl N2 Pd'
_chemical_formula_weight         671.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2957(9)
_cell_length_b                   11.7588(11)
_cell_length_c                   15.4097(14)
_cell_angle_alpha                87.540(3)
_cell_angle_beta                 87.042(3)
_cell_angle_gamma                70.733(2)
_cell_volume                     1587.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3541
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      1.402
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7674
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7660
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5404
_reflns_number_gt                4098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0688P)²+3.0501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5404
_refine_ls_number_parameters     393
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.87483(5) 0.11465(4) 0.63156(3) 0.03276(19) Uani 1 1 d . . .
Cl1 Cl 0.7872(3) -0.0453(3) 0.6180(3) 0.0327(5) Uani 0.705(5) 1 d P A 1
Cl1' Cl 0.6319(14) 0.2335(11) 0.6470(8) 0.0327(5) Uani 0.295(5) 1 d P A 2
N1 N 1.1053(6) 0.0134(4) 0.6132(3) 0.0345(12) Uani 1 1 d . A .
N2 N 0.9761(5) 0.2427(4) 0.6514(3) 0.0289(11) Uani 1 1 d . A .
C1 C 1.2192(8) 0.2791(6) 0.6669(6) 0.056(2) Uani 1 1 d . A .
H1A H 1.1547 0.3613 0.6724 0.084 Uiso 1 1 calc R . .
H1B H 1.2927 0.2738 0.6198 0.084 Uiso 1 1 calc R . .
H1C H 1.2712 0.2514 0.7199 0.084 Uiso 1 1 calc R . .
C2 C 1.1251(7) 0.2031(5) 0.6491(4) 0.0326(14) Uani 1 1 d . . .
C3 C 1.2002(6) 0.0782(5) 0.6252(4) 0.0316(14) Uani 1 1 d . A .
C4 C 1.3575(7) 0.0242(6) 0.6139(5) 0.0452(17) Uani 1 1 d . . .
H4 H 1.4220 0.0684 0.6223 0.054 Uiso 1 1 calc R A .
C5 C 1.4176(8) -0.0942(6) 0.5905(5) 0.0497(19) Uani 1 1 d . A .
H5 H 1.5223 -0.1310 0.5824 0.060 Uiso 1 1 calc R . .
C6 C 1.3177(8) -0.1572(6) 0.5793(5) 0.0516(19) Uani 1 1 d . . .
H6 H 1.3551 -0.2379 0.5646 0.062 Uiso 1 1 calc R A .
C7 C 1.1635(8) -0.1000(6) 0.5898(5) 0.0434(17) Uani 1 1 d . A .
H7 H 1.0976 -0.1426 0.5803 0.052 Uiso 1 1 calc R . .
C8 C 0.8936(6) 0.3611(5) 0.6821(4) 0.0326(14) Uani 1 1 d . . .
C9 C 0.8164(7) 0.4531(5) 0.6236(4) 0.0334(14) Uani 1 1 d . A .
C10 C 0.7304(7) 0.5652(6) 0.6585(5) 0.0402(16) Uani 1 1 d . . .
H10 H 0.6782 0.6272 0.6207 0.048 Uiso 1 1 calc R A .
C11 C 0.7201(8) 0.5868(6) 0.7456(5) 0.0493(18) Uani 1 1 d . A .
C12 C 0.8002(8) 0.4952(6) 0.8015(5) 0.0480(18) Uani 1 1 d . . .
H12 H 0.7959 0.5092 0.8607 0.058 Uiso 1 1 calc R A .
C13 C 0.8874(7) 0.3820(6) 0.7709(4) 0.0382(15) Uani 1 1 d . A .
C14 C 0.6232(11) 0.7096(7) 0.7804(6) 0.078(3) Uani 1 1 d . . .
H14A H 0.6409 0.7724 0.7441 0.118 Uiso 1 1 calc R A .
H14B H 0.6506 0.7165 0.8387 0.118 Uiso 1 1 calc R . .
H14C H 0.5172 0.7169 0.7803 0.118 Uiso 1 1 calc R . .
C15 C 0.8159(7) 0.4366(5) 0.5280(4) 0.0337(14) Uani 1 1 d . . .
C16 C 0.6827(7) 0.4906(6) 0.4847(4) 0.0390(15) Uani 1 1 d . A .
H16 H 0.5965 0.5361 0.5163 0.047 Uiso 1 1 calc R . .
C17 C 0.6722(7) 0.4798(6) 0.3970(4) 0.0421(16) Uani 1 1 d . . .
H17 H 0.5794 0.5163 0.3709 0.051 Uiso 1 1 calc R A .
C18 C 0.7999(7) 0.4144(6) 0.3465(4) 0.0398(16) Uani 1 1 d . A .
C19 C 0.9356(8) 0.3643(6) 0.3886(4) 0.0406(16) Uani 1 1 d . . .
H19 H 1.0232 0.3230 0.3562 0.049 Uiso 1 1 calc R A .
C20 C 0.9452(7) 0.3737(6) 0.4765(4) 0.0370(15) Uani 1 1 d . A .
H20 H 1.0383 0.3380 0.5024 0.044 Uiso 1 1 calc R . .
C21 C 0.7880(9) 0.4015(7) 0.2517(5) 0.0493(18) Uani 1 1 d . . .
C22 C 0.6739(11) 0.4847(8) 0.2041(5) 0.067(2) Uani 1 1 d . A .
H22 H 0.6031 0.5494 0.2319 0.081 Uiso 1 1 calc R . .
C23 C 0.6653(13) 0.4714(9) 0.1153(6) 0.082(3) Uani 1 1 d U . .
H23 H 0.5891 0.5283 0.0848 0.099 Uiso 1 1 calc R A .
C24 C 0.7634(13) 0.3791(11) 0.0729(7) 0.088(3) Uani 1 1 d U A .
H24 H 0.7576 0.3729 0.0133 0.105 Uiso 1 1 calc R . .
C25 C 0.8734(14) 0.2932(12) 0.1190(7) 0.106(4) Uani 1 1 d . . .
H25 H 0.9388 0.2263 0.0906 0.127 Uiso 1 1 calc R A .
C26 C 0.8876(11) 0.3051(9) 0.2066(6) 0.078(3) Uani 1 1 d . A .
H26 H 0.9651 0.2477 0.2359 0.094 Uiso 1 1 calc R . .
C27 C 0.9761(8) 0.2880(6) 0.8349(4) 0.0408(16) Uani 1 1 d . . .
C28 C 1.0765(9) 0.3155(7) 0.8883(5) 0.0516(19) Uani 1 1 d . A .
H28 H 1.0834 0.3927 0.8860 0.062 Uiso 1 1 calc R . .
C29 C 1.1649(8) 0.2297(7) 0.9441(5) 0.0539(19) Uani 1 1 d . . .
H29 H 1.2305 0.2503 0.9792 0.065 Uiso 1 1 calc R A .
C30 C 1.1593(8) 0.1133(7) 0.9497(4) 0.0486(18) Uani 1 1 d . A .
C31 C 1.0547(8) 0.0878(7) 0.8986(4) 0.0485(18) Uani 1 1 d . . .
H31 H 1.0451 0.0114 0.9025 0.058 Uiso 1 1 calc R A .
C32 C 0.9652(8) 0.1733(6) 0.8425(5) 0.0481(18) Uani 1 1 d . A .
H32 H 0.8965 0.1537 0.8092 0.058 Uiso 1 1 calc R . .
C33 C 1.2591(8) 0.0189(7) 1.0072(5) 0.054(2) Uani 1 1 d . . .
C34 C 1.2848(10) 0.0435(8) 1.0913(5) 0.066(2) Uani 1 1 d . A .
H34 H 1.2415 0.1215 1.1111 0.079 Uiso 1 1 calc R . .
C35 C 1.3721(11) -0.0440(9) 1.1459(6) 0.075(3) Uani 1 1 d . . .
H35 H 1.3867 -0.0265 1.2024 0.090 Uiso 1 1 calc R A .
C36 C 1.4369(11) -0.1570(10) 1.1156(7) 0.087(3) Uani 1 1 d . A .
H36 H 1.4961 -0.2168 1.1525 0.104 Uiso 1 1 calc R . .
C37 C 1.4185(10) -0.1863(9) 1.0330(7) 0.082(3) Uani 1 1 d . . .
H37 H 1.4661 -0.2641 1.0137 0.098 Uiso 1 1 calc R A .
C38 C 1.3279(10) -0.0983(8) 0.9790(6) 0.071(3) Uani 1 1 d . A .
H38 H 1.3126 -0.1174 0.9230 0.085 Uiso 1 1 calc R . .
C39 C 0.644(2) 0.2404(19) 0.6533(14) 0.0327(5) Uani 0.705(5) 1 d P A 1
H39A H 0.6436 0.2937 0.6988 0.049 Uiso 0.705(5) 1 calc PR A 1
H39B H 0.5761 0.1962 0.6698 0.049 Uiso 0.705(5) 1 calc PR A 1
H39C H 0.6108 0.2866 0.6008 0.049 Uiso 0.705(5) 1 calc PR A 1
C39' C 0.757(5) -0.027(4) 0.623(3) 0.0327(5) Uani 0.295(5) 1 d P A 2
H39D H 0.6952 -0.0268 0.6751 0.049 Uiso 0.295(5) 1 calc PR A 2
H39E H 0.8322 -0.1052 0.6168 0.049 Uiso 0.295(5) 1 calc PR A 2
H39F H 0.6931 -0.0086 0.5738 0.049 Uiso 0.295(5) 1 calc PR A 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
Pd1 N2 2.062(5) . ?
Pd1 N1 2.090(5) . ?
Pd1 C39 2.19(2) . ?
Pd1 Cl1' 2.236(13) . ?
Pd1 C39' 2.29(5) . ?
Pd1 Cl1 2.304(4) . ?
N1 C7 1.322(8) . ?
N1 C3 1.366(8) . ?
N2 C2 1.307(7) . ?
N2 C8 1.437(7) . ?
C1 C2 1.484(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.457(8) . ?
C3 C4 1.393(8) . ?
C4 C5 1.375(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.396(9) . ?
C8 C9 1.403(8) . ?
C9 C10 1.410(8) . ?
C9 C15 1.494(9) . ?
C10 C11 1.371(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(10) . ?
C11 C14 1.530(10) . ?
C12 C13 1.397(9) . ?
C12 H12 0.9300 . ?
C13 C27 1.504(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.383(8) . ?
C15 C20 1.410(8) . ?
C16 C17 1.375(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(9) . ?
C18 C21 1.489(10) . ?
C19 C20 1.374(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.391(11) . ?
C21 C22 1.398(11) . ?
C22 C23 1.392(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.335(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.385(10) . ?
C27 C28 1.398(10) . ?
C28 C29 1.373(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(10) . ?
C30 C33 1.483(10) . ?
C31 C32 1.378(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.390(11) . ?
C33 C38 1.393(11) . ?
C34 C35 1.367(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?

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
N2 Pd1 N1 79.05(19) . . ?
N2 Pd1 C39 93.5(5) . . ?
N1 Pd1 C39 172.5(5) . . ?
N2 Pd1 Cl1' 97.8(3) . . ?
N1 Pd1 Cl1' 176.1(3) . . ?
C39 Pd1 Cl1' 4.8(7) . . ?
N2 Pd1 C39' 174.7(13) . . ?
N1 Pd1 C39' 102.7(9) . . ?
C39 Pd1 C39' 84.8(11) . . ?
Cl1' Pd1 C39' 80.7(9) . . ?
N2 Pd1 Cl1 172.81(15) . . ?
N1 Pd1 Cl1 95.18(15) . . ?
C39 Pd1 Cl1 92.3(5) . . ?
Cl1' Pd1 Cl1 88.1(2) . . ?
C39' Pd1 Cl1 7.5(10) . . ?
C7 N1 C3 119.6(5) . . ?
C7 N1 Pd1 127.5(4) . . ?
C3 N1 Pd1 112.9(4) . . ?
C2 N2 C8 120.4(5) . . ?
C2 N2 Pd1 115.2(4) . . ?
C8 N2 Pd1 123.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 117.1(5) . . ?
N2 C2 C1 123.6(6) . . ?
C3 C2 C1 119.3(5) . . ?
N1 C3 C4 120.0(6) . . ?
N1 C3 C2 115.5(5) . . ?
C4 C3 C2 124.5(6) . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.1(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 119.8(7) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N1 C7 C6 122.3(7) . . ?
N1 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C13 C8 C9 120.7(6) . . ?
C13 C8 N2 119.1(5) . . ?
C9 C8 N2 120.2(5) . . ?
C8 C9 C10 117.3(6) . . ?
C8 C9 C15 123.6(5) . . ?
C10 C9 C15 119.0(5) . . ?
C11 C10 C9 122.9(6) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C14 120.9(7) . . ?
C12 C11 C14 120.7(7) . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.2(6) . . ?
C8 C13 C27 122.2(6) . . ?
C12 C13 C27 118.5(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 116.3(6) . . ?
C16 C15 C9 119.1(5) . . ?
C20 C15 C9 124.5(6) . . ?
C17 C16 C15 122.9(6) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 117.1(6) . . ?
C19 C18 C21 122.4(6) . . ?
C17 C18 C21 120.5(6) . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 120.9(6) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 116.7(8) . . ?
C26 C21 C18 121.8(7) . . ?
C22 C21 C18 121.4(7) . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.8(10) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.9(10) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 120.8(10) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 121.1(9) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C27 C28 117.9(6) . . ?
C32 C27 C13 122.9(6) . . ?
C28 C27 C13 119.2(6) . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.9(7) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 117.1(7) . . ?
C29 C30 C33 122.1(7) . . ?
C31 C30 C33 120.7(7) . . ?
C32 C31 C30 121.4(7) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C27 121.0(7) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 117.7(7) . . ?
C34 C33 C30 121.4(7) . . ?
C38 C33 C30 120.9(7) . . ?
C35 C34 C33 121.8(9) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 118.3(9) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C37 122.7(9) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 118.7(9) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C37 C38 C33 120.8(9) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
Pd1 C39 H39A 109.5 . . ?
Pd1 C39 H39B 109.5 . . ?
Pd1 C39 H39C 109.5 . . ?
Pd1 C39' H39D 109.5 . . ?
Pd1 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
Pd1 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 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
N2 Pd1 N1 C7 -176.3(6) . . . . ?
C39 Pd1 N1 C7 -175(4) . . . . ?
Cl1' Pd1 N1 C7 -141(5) . . . . ?
C39' Pd1 N1 C7 8.8(15) . . . . ?
Cl1 Pd1 N1 C7 8.0(6) . . . . ?
N2 Pd1 N1 C3 1.6(4) . . . . ?
C39 Pd1 N1 C3 3(5) . . . . ?
Cl1' Pd1 N1 C3 37(5) . . . . ?
C39' Pd1 N1 C3 -173.3(14) . . . . ?
Cl1 Pd1 N1 C3 -174.1(4) . . . . ?
N1 Pd1 N2 C2 -3.9(4) . . . . ?
C39 Pd1 N2 C2 176.4(7) . . . . ?
Cl1' Pd1 N2 C2 178.4(5) . . . . ?
C39' Pd1 N2 C2 106(10) . . . . ?
Cl1 Pd1 N2 C2 33.1(15) . . . . ?
N1 Pd1 N2 C8 -172.3(5) . . . . ?
C39 Pd1 N2 C8 7.9(7) . . . . ?
Cl1' Pd1 N2 C8 9.9(5) . . . . ?
C39' Pd1 N2 C8 -63(10) . . . . ?
Cl1 Pd1 N2 C8 -135.4(12) . . . . ?
C8 N2 C2 C3 174.3(5) . . . . ?
Pd1 N2 C2 C3 5.5(7) . . . . ?
C8 N2 C2 C1 -7.5(9) . . . . ?
Pd1 N2 C2 C1 -176.3(5) . . . . ?
C7 N1 C3 C4 -0.9(9) . . . . ?
Pd1 N1 C3 C4 -179.0(5) . . . . ?
C7 N1 C3 C2 178.8(6) . . . . ?
Pd1 N1 C3 C2 0.7(7) . . . . ?
N2 C2 C3 N1 -4.1(8) . . . . ?
C1 C2 C3 N1 177.6(6) . . . . ?
N2 C2 C3 C4 175.5(6) . . . . ?
C1 C2 C3 C4 -2.8(10) . . . . ?
N1 C3 C4 C5 0.2(10) . . . . ?
C2 C3 C4 C5 -179.4(6) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C4 C5 C6 C7 1.4(11) . . . . ?
C3 N1 C7 C6 1.8(10) . . . . ?
Pd1 N1 C7 C6 179.6(5) . . . . ?
C5 C6 C7 N1 -2.1(11) . . . . ?
C2 N2 C8 C13 -73.2(7) . . . . ?
Pd1 N2 C8 C13 94.7(6) . . . . ?
C2 N2 C8 C9 108.8(7) . . . . ?
Pd1 N2 C8 C9 -83.3(6) . . . . ?
C13 C8 C9 C10 -1.6(9) . . . . ?
N2 C8 C9 C10 176.4(5) . . . . ?
C13 C8 C9 C15 -179.0(6) . . . . ?
N2 C8 C9 C15 -1.0(9) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C15 C9 C10 C11 177.7(7) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C9 C10 C11 C14 -179.1(7) . . . . ?
C10 C11 C12 C13 -1.3(12) . . . . ?
C14 C11 C12 C13 179.1(7) . . . . ?
C9 C8 C13 C12 1.6(10) . . . . ?
N2 C8 C13 C12 -176.4(6) . . . . ?
C9 C8 C13 C27 -176.3(6) . . . . ?
N2 C8 C13 C27 5.7(9) . . . . ?
C11 C12 C13 C8 -0.1(11) . . . . ?
C11 C12 C13 C27 177.8(7) . . . . ?
C8 C9 C15 C16 140.4(6) . . . . ?
C10 C9 C15 C16 -36.9(9) . . . . ?
C8 C9 C15 C20 -42.7(9) . . . . ?
C10 C9 C15 C20 139.9(6) . . . . ?
C20 C15 C16 C17 3.1(10) . . . . ?
C9 C15 C16 C17 -179.9(6) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C16 C17 C18 C21 179.2(6) . . . . ?
C17 C18 C19 C20 2.4(10) . . . . ?
C21 C18 C19 C20 -178.2(6) . . . . ?
C18 C19 C20 C15 -0.7(10) . . . . ?
C16 C15 C20 C19 -2.0(9) . . . . ?
C9 C15 C20 C19 -178.9(6) . . . . ?
C19 C18 C21 C26 25.5(11) . . . . ?
C17 C18 C21 C26 -155.1(8) . . . . ?
C19 C18 C21 C22 -155.8(7) . . . . ?
C17 C18 C21 C22 23.6(11) . . . . ?
C26 C21 C22 C23 -1.6(13) . . . . ?
C18 C21 C22 C23 179.6(8) . . . . ?
C21 C22 C23 C24 0.7(16) . . . . ?
C22 C23 C24 C25 1.8(18) . . . . ?
C23 C24 C25 C26 -3.4(19) . . . . ?
C24 C25 C26 C21 2.5(18) . . . . ?
C22 C21 C26 C25 0.0(14) . . . . ?
C18 C21 C26 C25 178.8(10) . . . . ?
C8 C13 C27 C32 -54.8(10) . . . . ?
C12 C13 C27 C32 127.4(7) . . . . ?
C8 C13 C27 C28 124.0(7) . . . . ?
C12 C13 C27 C28 -53.9(9) . . . . ?
C32 C27 C28 C29 2.2(11) . . . . ?
C13 C27 C28 C29 -176.6(7) . . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C29 C30 C31 -2.7(11) . . . . ?
C28 C29 C30 C33 177.5(7) . . . . ?
C29 C30 C31 C32 2.5(11) . . . . ?
C33 C30 C31 C32 -177.6(7) . . . . ?
C30 C31 C32 C27 -0.1(11) . . . . ?
C28 C27 C32 C31 -2.3(11) . . . . ?
C13 C27 C32 C31 176.4(7) . . . . ?
C29 C30 C33 C34 42.9(11) . . . . ?
C31 C30 C33 C34 -137.0(8) . . . . ?
C29 C30 C33 C38 -138.4(8) . . . . ?
C31 C30 C33 C38 41.7(11) . . . . ?
C38 C33 C34 C35 -1.2(13) . . . . ?
C30 C33 C34 C35 177.6(8) . . . . ?
C33 C34 C35 C36 1.2(15) . . . . ?
C34 C35 C36 C37 0.1(16) . . . . ?
C35 C36 C37 C38 -1.4(16) . . . . ?
C36 C37 C38 C33 1.4(15) . . . . ?
C34 C33 C38 C37 -0.1(13) . . . . ?
C30 C33 C38 C37 -178.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.112
