# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mo_20131129c_0m
_database_code_depnum_ccdc_archive 'CCDC 1433511'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H43 Cl2 N3 Pd'
_chemical_formula_sum            'C36 H43 Cl2 N3 Pd'
_chemical_formula_weight         695.03

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'
Cl Cl 0.1484 0.1585 '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'
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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.6980(16)
_cell_length_b                   12.2896(19)
_cell_length_c                   12.851(2)
_cell_angle_alpha                86.525(3)
_cell_angle_beta                 83.202(3)
_cell_angle_gamma                87.556(3)
_cell_volume                     1673.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7593
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.28

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      100(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  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18454
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6123
_reflns_number_gt                5328
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0886P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6123
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_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 0.17031(2) 0.721284(18) 0.334199(17) 0.01244(12) Uani 1 1 d . . .
Cl1 Cl -0.02392(7) 0.68960(7) 0.42741(6) 0.01710(19) Uani 1 1 d . . .
Cl2 Cl 0.36281(7) 0.75963(7) 0.24287(6) 0.01884(19) Uani 1 1 d . . .
N1 N 0.0090(2) 0.8647(2) 0.2021(2) 0.0153(6) Uani 1 1 d . . .
N2 N 0.0897(2) 0.7252(2) 0.1205(2) 0.0138(5) Uani 1 1 d . . .
N3 N 0.2591(3) 0.6507(2) 0.4597(2) 0.0177(6) Uani 1 1 d . . .
C1 C 0.0862(3) 0.7756(3) 0.2129(2) 0.0131(6) Uani 1 1 d . . .
C2 C -0.0353(3) 0.8702(3) 0.1046(2) 0.0173(7) Uani 1 1 d . . .
H2 H -0.0887 0.9243 0.0787 0.021 Uiso 1 1 calc R . .
C3 C 0.0136(3) 0.7825(3) 0.0550(2) 0.0175(7) Uani 1 1 d . . .
H3 H -0.0011 0.7637 -0.0114 0.021 Uiso 1 1 calc R . .
C4 C -0.0269(3) 0.9458(3) 0.2786(2) 0.0141(6) Uani 1 1 d . . .
C5 C 0.0637(3) 1.0190(3) 0.2979(2) 0.0173(7) Uani 1 1 d . . .
C6 C 0.0241(3) 1.0983(3) 0.3697(3) 0.0216(7) Uani 1 1 d . . .
H6 H 0.0815 1.1478 0.3855 0.026 Uiso 1 1 calc R . .
C7 C -0.0978(3) 1.1046(3) 0.4171(3) 0.0255(8) Uani 1 1 d . . .
H7 H -0.1219 1.1579 0.4647 0.031 Uiso 1 1 calc R . .
C8 C -0.1857(3) 1.0314(3) 0.3943(3) 0.0235(8) Uani 1 1 d . . .
H8 H -0.2682 1.0373 0.4261 0.028 Uiso 1 1 calc R . .
C9 C -0.1521(3) 0.9502(3) 0.3252(3) 0.0177(7) Uani 1 1 d . . .
C10 C 0.1947(3) 1.0198(3) 0.2388(3) 0.0208(7) Uani 1 1 d . . .
H10 H 0.2153 0.9458 0.2160 0.025 Uiso 1 1 calc R . .
C11 C 0.2955(4) 1.0489(4) 0.3054(3) 0.0392(11) Uani 1 1 d . . .
H11A H 0.2878 1.1254 0.3174 0.059 Uiso 1 1 calc R . .
H11B H 0.3772 1.0323 0.2694 0.059 Uiso 1 1 calc R . .
H11C H 0.2849 1.0076 0.3714 0.059 Uiso 1 1 calc R . .
C12 C 0.1958(4) 1.0957(4) 0.1403(3) 0.0438(11) Uani 1 1 d . . .
H12A H 0.1345 1.0733 0.0979 0.066 Uiso 1 1 calc R . .
H12B H 0.2779 1.0924 0.1011 0.066 Uiso 1 1 calc R . .
H12C H 0.1757 1.1691 0.1600 0.066 Uiso 1 1 calc R . .
C13 C -0.2490(3) 0.8693(3) 0.3034(3) 0.0222(7) Uani 1 1 d . . .
H13 H -0.2041 0.8071 0.2699 0.027 Uiso 1 1 calc R . .
C14 C -0.3393(3) 0.9215(3) 0.2286(3) 0.0291(9) Uani 1 1 d . . .
H14A H -0.3850 0.9820 0.2606 0.044 Uiso 1 1 calc R . .
H14B H -0.3974 0.8684 0.2143 0.044 Uiso 1 1 calc R . .
H14C H -0.2918 0.9465 0.1641 0.044 Uiso 1 1 calc R . .
C15 C -0.3265(3) 0.8273(3) 0.4035(3) 0.0295(9) Uani 1 1 d . . .
H15A H -0.2711 0.8009 0.4537 0.044 Uiso 1 1 calc R . .
H15B H -0.3771 0.7690 0.3880 0.044 Uiso 1 1 calc R . .
H15C H -0.3802 0.8854 0.4320 0.044 Uiso 1 1 calc R . .
C16 C 0.1707(3) 0.6324(3) 0.0877(2) 0.0145(6) Uani 1 1 d . . .
C17 C 0.2713(3) 0.6534(3) 0.0100(2) 0.0171(7) Uani 1 1 d . . .
C18 C 0.3448(3) 0.5633(3) -0.0248(3) 0.0200(7) Uani 1 1 d . . .
H18 H 0.4127 0.5739 -0.0762 0.024 Uiso 1 1 calc R . .
C19 C 0.3189(3) 0.4591(3) 0.0151(3) 0.0201(7) Uani 1 1 d . . .
H19 H 0.3691 0.4004 -0.0096 0.024 Uiso 1 1 calc R . .
C20 C 0.2186(3) 0.4414(3) 0.0919(3) 0.0198(7) Uani 1 1 d . . .
H20 H 0.2022 0.3707 0.1185 0.024 Uiso 1 1 calc R . .
C21 C 0.1416(3) 0.5281(3) 0.1300(2) 0.0158(7) Uani 1 1 d . . .
C22 C 0.2995(3) 0.7663(3) -0.0409(3) 0.0232(8) Uani 1 1 d . . .
H22 H 0.2489 0.8203 0.0006 0.028 Uiso 1 1 calc R . .
C23 C 0.2593(4) 0.7743(3) -0.1523(3) 0.0287(8) Uani 1 1 d . . .
H23A H 0.3091 0.7230 -0.1947 0.043 Uiso 1 1 calc R . .
H23B H 0.2718 0.8468 -0.1828 0.043 Uiso 1 1 calc R . .
H23C H 0.1719 0.7579 -0.1488 0.043 Uiso 1 1 calc R . .
C24 C 0.4378(3) 0.7935(3) -0.0441(3) 0.0297(9) Uani 1 1 d . . .
H24A H 0.4632 0.7828 0.0251 0.045 Uiso 1 1 calc R . .
H24B H 0.4488 0.8682 -0.0688 0.045 Uiso 1 1 calc R . .
H24C H 0.4885 0.7466 -0.0906 0.045 Uiso 1 1 calc R . .
C25 C 0.0269(3) 0.5071(3) 0.2108(3) 0.0178(7) Uani 1 1 d . . .
H25 H 0.0192 0.5667 0.2587 0.021 Uiso 1 1 calc R . .
C26 C -0.0930(3) 0.5113(3) 0.1554(3) 0.0294(9) Uani 1 1 d . . .
H26A H -0.0848 0.4583 0.1028 0.044 Uiso 1 1 calc R . .
H26B H -0.1048 0.5828 0.1228 0.044 Uiso 1 1 calc R . .
H26C H -0.1644 0.4954 0.2058 0.044 Uiso 1 1 calc R . .
C27 C 0.0376(4) 0.4016(3) 0.2764(3) 0.0300(9) Uani 1 1 d . . .
H27A H -0.0319 0.3979 0.3310 0.045 Uiso 1 1 calc R . .
H27B H 0.1152 0.3988 0.3073 0.045 Uiso 1 1 calc R . .
H27C H 0.0362 0.3411 0.2328 0.045 Uiso 1 1 calc R . .
C28 C 0.3498(3) 0.6966(3) 0.4999(2) 0.0179(7) Uani 1 1 d . . .
H28 H 0.3706 0.7672 0.4761 0.022 Uiso 1 1 calc R . .
C29 C 0.4175(3) 0.6430(3) 0.5784(2) 0.0186(7) Uani 1 1 d . . .
C30 C 0.5134(3) 0.6951(3) 0.6209(3) 0.0226(7) Uani 1 1 d . . .
H30 H 0.5307 0.7674 0.6006 0.027 Uiso 1 1 calc R . .
C31 C 0.5804(3) 0.6391(3) 0.6919(3) 0.0250(8) Uani 1 1 d . . .
H31 H 0.6436 0.6732 0.7202 0.030 Uiso 1 1 calc R . .
C32 C 0.5544(3) 0.5295(3) 0.7225(3) 0.0274(8) Uani 1 1 d . . .
H32 H 0.6025 0.4912 0.7693 0.033 Uiso 1 1 calc R . .
C33 C 0.4598(3) 0.4787(3) 0.6847(3) 0.0245(8) Uani 1 1 d . . .
H33 H 0.4424 0.4070 0.7072 0.029 Uiso 1 1 calc R . .
C34 C 0.3877(3) 0.5348(3) 0.6111(3) 0.0196(7) Uani 1 1 d . . .
C35 C 0.2887(3) 0.4881(3) 0.5686(3) 0.0208(7) Uani 1 1 d . . .
H35 H 0.2654 0.4174 0.5900 0.025 Uiso 1 1 calc R . .
C36 C 0.2272(3) 0.5470(3) 0.4960(2) 0.0195(7) Uani 1 1 d . . .
H36 H 0.1607 0.5157 0.4698 0.023 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 C1 1.960(3) . ?
Pd1 N3 2.093(3) . ?
Pd1 Cl2 2.2987(8) . ?
Pd1 Cl1 2.3080(8) . ?
N1 C1 1.353(4) . ?
N1 C2 1.389(4) . ?
N1 C4 1.451(4) . ?
N2 C1 1.367(4) . ?
N2 C3 1.382(4) . ?
N2 C16 1.456(4) . ?
N3 C28 1.314(4) . ?
N3 C36 1.372(5) . ?
C2 C3 1.341(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.401(5) . ?
C4 C5 1.404(5) . ?
C5 C6 1.400(5) . ?
C5 C10 1.513(5) . ?
C6 C7 1.374(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9300 . ?
C9 C13 1.528(5) . ?
C10 C11 1.521(5) . ?
C10 C12 1.525(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.521(5) . ?
C13 C14 1.535(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.394(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.395(5) . ?
C17 C22 1.524(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(5) . ?
C20 H20 0.9300 . ?
C21 C25 1.531(5) . ?
C22 C24 1.526(5) . ?
C22 C23 1.540(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.511(5) . ?
C25 C26 1.537(5) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.425(5) . ?
C28 H28 0.9300 . ?
C29 C34 1.408(5) . ?
C29 C30 1.411(5) . ?
C30 C31 1.363(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.411(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.418(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(5) . ?
C35 C36 1.361(5) . ?
C35 H35 0.9300 . ?
C36 H36 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
C1 Pd1 N3 175.41(11) . . ?
C1 Pd1 Cl2 90.19(9) . . ?
N3 Pd1 Cl2 90.41(8) . . ?
C1 Pd1 Cl1 89.50(9) . . ?
N3 Pd1 Cl1 90.06(8) . . ?
Cl2 Pd1 Cl1 177.84(3) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 127.2(3) . . ?
C2 N1 C4 122.2(3) . . ?
C1 N2 C3 110.0(3) . . ?
C1 N2 C16 126.7(3) . . ?
C3 N2 C16 122.9(3) . . ?
C28 N3 C36 118.5(3) . . ?
C28 N3 Pd1 123.6(2) . . ?
C36 N3 Pd1 117.7(2) . . ?
N1 C1 N2 105.0(3) . . ?
N1 C1 Pd1 129.4(2) . . ?
N2 C1 Pd1 125.6(2) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C9 C4 C5 123.6(3) . . ?
C9 C4 N1 118.1(3) . . ?
C5 C4 N1 118.3(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C10 120.7(3) . . ?
C4 C5 C10 122.6(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 120.3(3) . . ?
C4 C9 C13 122.7(3) . . ?
C5 C10 C11 113.4(3) . . ?
C5 C10 C12 110.0(3) . . ?
C11 C10 C12 111.0(3) . . ?
C5 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 112.0(3) . . ?
C15 C13 C14 108.5(3) . . ?
C9 C13 C14 111.1(3) . . ?
C15 C13 H13 108.4 . . ?
C9 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.6(3) . . ?
C21 C16 N2 119.5(3) . . ?
C17 C16 N2 116.9(3) . . ?
C18 C17 C16 116.6(3) . . ?
C18 C17 C22 119.4(3) . . ?
C16 C17 C22 123.9(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.1(3) . . ?
C16 C21 C25 122.3(3) . . ?
C20 C21 C25 120.5(3) . . ?
C17 C22 C24 112.7(3) . . ?
C17 C22 C23 109.3(3) . . ?
C24 C22 C23 110.5(3) . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C21 113.8(3) . . ?
C27 C25 C26 110.8(3) . . ?
C21 C25 C26 109.7(3) . . ?
C27 C25 H25 107.4 . . ?
C21 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.9(3) . . ?
N3 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C34 C29 C30 120.7(3) . . ?
C34 C29 C28 117.8(3) . . ?
C30 C29 C28 121.5(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C29 118.2(3) . . ?
C35 C34 C33 123.6(3) . . ?
C29 C34 C33 118.1(3) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 N3 122.9(3) . . ?
C35 C36 H36 118.5 . . ?
N3 C36 H36 118.5 . . ?

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
C1 Pd1 N3 C28 144.9(13) . . . . ?
Cl2 Pd1 N3 C28 47.4(2) . . . . ?
Cl1 Pd1 N3 C28 -130.5(2) . . . . ?
C1 Pd1 N3 C36 -29.8(14) . . . . ?
Cl2 Pd1 N3 C36 -127.3(2) . . . . ?
Cl1 Pd1 N3 C36 54.8(2) . . . . ?
C2 N1 C1 N2 0.0(3) . . . . ?
C4 N1 C1 N2 179.6(3) . . . . ?
C2 N1 C1 Pd1 -176.9(2) . . . . ?
C4 N1 C1 Pd1 2.7(5) . . . . ?
C3 N2 C1 N1 -0.9(3) . . . . ?
C16 N2 C1 N1 172.5(3) . . . . ?
C3 N2 C1 Pd1 176.2(2) . . . . ?
C16 N2 C1 Pd1 -10.3(4) . . . . ?
N3 Pd1 C1 N1 149.6(12) . . . . ?
Cl2 Pd1 C1 N1 -112.9(3) . . . . ?
Cl1 Pd1 C1 N1 64.9(3) . . . . ?
N3 Pd1 C1 N2 -26.8(15) . . . . ?
Cl2 Pd1 C1 N2 70.7(3) . . . . ?
Cl1 Pd1 C1 N2 -111.5(3) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
C4 N1 C2 C3 -178.7(3) . . . . ?
N1 C2 C3 N2 -1.4(4) . . . . ?
C1 N2 C3 C2 1.5(4) . . . . ?
C16 N2 C3 C2 -172.2(3) . . . . ?
C1 N1 C4 C9 -111.2(4) . . . . ?
C2 N1 C4 C9 68.4(4) . . . . ?
C1 N1 C4 C5 72.0(4) . . . . ?
C2 N1 C4 C5 -108.4(3) . . . . ?
C9 C4 C5 C6 1.3(5) . . . . ?
N1 C4 C5 C6 177.9(3) . . . . ?
C9 C4 C5 C10 -173.8(3) . . . . ?
N1 C4 C5 C10 2.8(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C10 C5 C6 C7 174.3(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C7 C8 C9 C13 178.6(3) . . . . ?
C5 C4 C9 C8 -0.5(5) . . . . ?
N1 C4 C9 C8 -177.1(3) . . . . ?
C5 C4 C9 C13 -179.8(3) . . . . ?
N1 C4 C9 C13 3.6(5) . . . . ?
C6 C5 C10 C11 39.5(5) . . . . ?
C4 C5 C10 C11 -145.6(4) . . . . ?
C6 C5 C10 C12 -85.5(4) . . . . ?
C4 C5 C10 C12 89.4(4) . . . . ?
C8 C9 C13 C15 -44.5(4) . . . . ?
C4 C9 C13 C15 134.8(3) . . . . ?
C8 C9 C13 C14 77.0(4) . . . . ?
C4 C9 C13 C14 -103.7(4) . . . . ?
C1 N2 C16 C21 77.0(4) . . . . ?
C3 N2 C16 C21 -110.3(3) . . . . ?
C1 N2 C16 C17 -106.3(4) . . . . ?
C3 N2 C16 C17 66.4(4) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
N2 C16 C17 C18 -176.9(3) . . . . ?
C21 C16 C17 C22 176.5(3) . . . . ?
N2 C16 C17 C22 0.0(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C22 C17 C18 C19 -176.7(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C17 C16 C21 C20 0.3(5) . . . . ?
N2 C16 C21 C20 176.8(3) . . . . ?
C17 C16 C21 C25 -176.8(3) . . . . ?
N2 C16 C21 C25 -0.3(4) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C19 C20 C21 C25 176.8(3) . . . . ?
C18 C17 C22 C24 -51.4(4) . . . . ?
C16 C17 C22 C24 131.9(3) . . . . ?
C18 C17 C22 C23 71.9(4) . . . . ?
C16 C17 C22 C23 -104.9(4) . . . . ?
C16 C21 C25 C27 -157.8(3) . . . . ?
C20 C21 C25 C27 25.2(4) . . . . ?
C16 C21 C25 C26 77.5(4) . . . . ?
C20 C21 C25 C26 -99.5(4) . . . . ?
C36 N3 C28 C29 0.9(5) . . . . ?
Pd1 N3 C28 C29 -173.7(2) . . . . ?
N3 C28 C29 C34 2.1(5) . . . . ?
N3 C28 C29 C30 -179.2(3) . . . . ?
C34 C29 C30 C31 2.1(5) . . . . ?
C28 C29 C30 C31 -176.6(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 -2.0(5) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C30 C29 C34 C35 178.0(3) . . . . ?
C28 C29 C34 C35 -3.3(4) . . . . ?
C30 C29 C34 C33 -2.4(5) . . . . ?
C28 C29 C34 C33 176.3(3) . . . . ?
C32 C33 C34 C35 -179.9(3) . . . . ?
C32 C33 C34 C29 0.5(5) . . . . ?
C29 C34 C35 C36 1.6(5) . . . . ?
C33 C34 C35 C36 -178.0(3) . . . . ?
C34 C35 C36 N3 1.5(5) . . . . ?
C28 N3 C36 C35 -2.8(5) . . . . ?
Pd1 N3 C36 C35 172.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.186
