# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014


data_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.50 H33.50 Cl4 N2 O4 Pd2'
_chemical_formula_weight         786.64

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.5309(3)
_cell_length_b                   25.6674(4)
_cell_length_c                   15.1461(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7660(10)
_cell_angle_gamma                90.00
_cell_volume                     6404.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      35.62

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3140
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55693
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.85
_diffrn_reflns_theta_max         37.20
_reflns_number_total             16434
_reflns_number_gt                12071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0334P)²+9.2558P] 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         16434
_refine_ls_number_parameters     388
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.028
_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 0.349553(8) 0.069658(5) 0.364097(10) 0.01500(3) Uani 1 1 d . . .
Pd2 Pd 0.226685(8) 0.058007(5) 0.512075(10) 0.01451(3) Uani 1 1 d . . .
C1 C 0.38029(12) 0.14264(8) 0.33810(14) 0.0191(3) Uani 1 1 d . . .
C2 C 0.41543(13) 0.18241(8) 0.39184(16) 0.0243(4) Uani 1 1 d . . .
C3 C 0.42905(14) 0.23208(9) 0.36011(19) 0.0307(5) Uani 1 1 d . . .
H3 H 0.4533 0.2578 0.3989 0.037 Uiso 1 1 calc R . .
C4 C 0.40757(16) 0.24440(9) 0.2726(2) 0.0337(5) Uani 1 1 d . . .
H4 H 0.4157 0.2786 0.2509 0.040 Uiso 1 1 calc R . .
C5 C 0.37379(15) 0.20571(9) 0.21687(18) 0.0289(5) Uani 1 1 d . . .
C6 C 0.36023(12) 0.15607(8) 0.24838(15) 0.0219(4) Uani 1 1 d . . .
C7 C 0.32693(13) 0.11249(8) 0.18955(14) 0.0211(4) Uani 1 1 d . . .
H7 H 0.2898 0.1272 0.1403 0.025 Uiso 1 1 calc R . .
C8 C 0.39600(14) 0.08312(9) 0.15060(15) 0.0257(4) Uani 1 1 d . . .
H8A H 0.4308 0.0670 0.1986 0.039 Uiso 1 1 calc R . .
H8B H 0.4281 0.1075 0.1180 0.039 Uiso 1 1 calc R . .
H8C H 0.3734 0.0560 0.1102 0.039 Uiso 1 1 calc R . .
C9 C 0.25679(13) 0.02859(8) 0.20266(14) 0.0214(4) Uani 1 1 d . . .
H9A H 0.2168 0.0103 0.2355 0.032 Uiso 1 1 calc R . .
H9B H 0.3054 0.0069 0.2007 0.032 Uiso 1 1 calc R . .
H9C H 0.2335 0.0355 0.1422 0.032 Uiso 1 1 calc R . .
C10 C 0.20209(12) 0.10622(9) 0.26347(15) 0.0223(4) Uani 1 1 d . . .
H10A H 0.1672 0.1081 0.2080 0.034 Uiso 1 1 calc R . .
H10B H 0.2145 0.1416 0.2850 0.034 Uiso 1 1 calc R . .
H10C H 0.1740 0.0871 0.3078 0.034 Uiso 1 1 calc R . .
C11 C 0.28310(11) -0.03634(7) 0.42480(13) 0.0163(3) Uani 1 1 d . . .
C12 C 0.28625(14) -0.09516(8) 0.41702(16) 0.0239(4) Uani 1 1 d . . .
H12A H 0.3022 -0.1047 0.3583 0.036 Uiso 1 1 calc R . .
H12B H 0.2326 -0.1097 0.4251 0.036 Uiso 1 1 calc R . .
H12C H 0.3260 -0.1091 0.4626 0.036 Uiso 1 1 calc R . .
C13 C 0.41424(12) 0.05582(8) 0.54902(14) 0.0186(3) Uani 1 1 d . . .
C14 C 0.48474(13) 0.05031(10) 0.61779(16) 0.0279(4) Uani 1 1 d . . .
H14A H 0.5176 0.0821 0.6193 0.042 Uiso 1 1 calc R . .
H14B H 0.5182 0.0206 0.6029 0.042 Uiso 1 1 calc R . .
H14C H 0.4644 0.0446 0.6760 0.042 Uiso 1 1 calc R . .
C15 C 0.26436(13) 0.15091(9) 0.62840(17) 0.0275(5) Uani 1 1 d . . .
H15A H 0.3156 0.1586 0.6028 0.041 Uiso 1 1 calc R . .
H15B H 0.2735 0.1241 0.6741 0.041 Uiso 1 1 calc R . .
H15C H 0.2440 0.1826 0.6549 0.041 Uiso 1 1 calc R . .
C16 C 0.20055(13) 0.17061(8) 0.48402(15) 0.0232(4) Uani 1 1 d . . .
H16A H 0.1909 0.2055 0.5074 0.035 Uiso 1 1 calc R . .
H16B H 0.1564 0.1614 0.4396 0.035 Uiso 1 1 calc R . .
H16C H 0.2522 0.1704 0.4567 0.035 Uiso 1 1 calc R . .
C17 C 0.12097(11) 0.12859(7) 0.59183(13) 0.0166(3) Uani 1 1 d . . .
H17 H 0.0984 0.1645 0.5969 0.020 Uiso 1 1 calc R . .
C18 C 0.12175(14) 0.10131(9) 0.68161(14) 0.0232(4) Uani 1 1 d . . .
H18A H 0.0658 0.0945 0.6954 0.035 Uiso 1 1 calc R . .
H18B H 0.1486 0.1237 0.7276 0.035 Uiso 1 1 calc R . .
H18C H 0.1513 0.0683 0.6794 0.035 Uiso 1 1 calc R . .
C19 C 0.06857(11) 0.09847(7) 0.52366(13) 0.0149(3) Uani 1 1 d . . .
C20 C 0.10831(11) 0.06070(7) 0.47448(13) 0.0145(3) Uani 1 1 d . . .
C21 C 0.05882(11) 0.03276(7) 0.41262(12) 0.0155(3) Uani 1 1 d . . .
C22 C -0.02498(12) 0.03943(8) 0.40053(13) 0.0186(3) Uani 1 1 d . . .
H22 H -0.0562 0.0193 0.3576 0.022 Uiso 1 1 calc R . .
C23 C -0.06280(12) 0.07565(8) 0.45139(14) 0.0197(3) Uani 1 1 d . . .
H23 H -0.1201 0.0801 0.4450 0.024 Uiso 1 1 calc R . .
C24 C -0.01480(11) 0.10511(7) 0.51152(14) 0.0176(3) Uani 1 1 d . . .
C25 C 0.6371(13) 0.2244(7) 0.6627(11) 0.074(5) Uani 0.25 1 d PDU A -1
H25A H 0.6922 0.2305 0.6896 0.111 Uiso 0.25 1 calc PR A -1
H25B H 0.6397 0.2072 0.6052 0.111 Uiso 0.25 1 calc PR A -1
H25C H 0.6077 0.2021 0.7017 0.111 Uiso 0.25 1 calc PR A -1
C26 C 0.5950(13) 0.2739(6) 0.6501(12) 0.087(6) Uani 0.25 1 d PDU A -1
H26A H 0.5611 0.2716 0.5932 0.104 Uiso 0.25 1 calc PR A -1
H26B H 0.6368 0.3007 0.6425 0.104 Uiso 0.25 1 calc PR A -1
C27 C 0.5434(12) 0.2935(7) 0.7157(15) 0.103(6) Uani 0.25 1 d PDU A -1
H27A H 0.5139 0.3243 0.6901 0.124 Uiso 0.25 1 calc PR A -1
H27B H 0.5790 0.3059 0.7673 0.124 Uiso 0.25 1 calc PR A -1
C28 C 0.4791(12) 0.2552(8) 0.7511(15) 0.093(6) Uani 0.25 1 d PDU A -1
H28A H 0.4335 0.2500 0.7052 0.112 Uiso 0.25 1 calc PR A -1
H28B H 0.5044 0.2209 0.7652 0.112 Uiso 0.25 1 calc PR A -1
C29 C 0.4474(8) 0.2791(7) 0.8349(9) 0.054(4) Uani 0.25 1 d PDU A -1
H29A H 0.4439 0.3174 0.8285 0.065 Uiso 0.25 1 calc PR A -1
H29B H 0.4856 0.2711 0.8870 0.065 Uiso 0.25 1 calc PR A -1
C30 C 0.3610(9) 0.2562(9) 0.8495(14) 0.073(5) Uani 0.25 1 d PDU A -1
H30A H 0.3305 0.2507 0.7919 0.109 Uiso 0.25 1 calc PR A -1
H30B H 0.3315 0.2807 0.8846 0.109 Uiso 0.25 1 calc PR A -1
H30C H 0.3672 0.2229 0.8809 0.109 Uiso 0.25 1 calc PR A -1
Cl1 Cl 0.44518(4) 0.17396(2) 0.50422(4) 0.03166(12) Uani 1 1 d . . .
Cl2 Cl 0.35056(5) 0.22088(3) 0.10557(5) 0.04426(17) Uani 1 1 d . . .
Cl3 Cl 0.09779(3) -0.014435(18) 0.34423(3) 0.01940(8) Uani 1 1 d . . .
Cl4 Cl -0.06292(3) 0.15167(2) 0.57342(4) 0.02521(10) Uani 1 1 d . . .
N1 N 0.27896(10) 0.07880(7) 0.24757(11) 0.0177(3) Uani 1 1 d . . .
N2 N 0.20386(10) 0.13193(7) 0.55786(11) 0.0179(3) Uani 1 1 d . . .
O1 O 0.32102(9) -0.01028(5) 0.37211(10) 0.0188(3) Uani 1 1 d . . .
O2 O 0.24104(9) -0.01881(5) 0.48426(10) 0.0190(3) Uani 1 1 d . . .
O3 O 0.43166(9) 0.05915(6) 0.46952(10) 0.0212(3) Uani 1 1 d . . .
O4 O 0.34456(9) 0.05733(6) 0.57572(10) 0.0209(3) Uani 1 1 d . . .


_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 1.9888(19) . ?
Pd1 O3 2.0260(15) . ?
Pd1 N1 2.0468(17) . ?
Pd1 O1 2.1110(14) . ?
Pd1 Pd2 3.1615(2) . ?
Pd2 C20 1.9933(18) . ?
Pd2 O2 2.0341(14) . ?
Pd2 N2 2.0656(16) . ?
Pd2 O4 2.1010(15) . ?
C1 C2 1.401(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.387(3) . ?
C2 Cl1 1.746(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 Cl2 1.742(3) . ?
C6 C7 1.506(3) . ?
C7 N1 1.505(3) . ?
C7 C8 1.527(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.489(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.490(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.249(2) . ?
C11 O2 1.265(2) . ?
C11 C12 1.516(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O4 1.253(2) . ?
C13 O3 1.264(3) . ?
C13 C14 1.504(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.484(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.493(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.505(3) . ?
C17 N2 1.506(2) . ?
C17 C18 1.529(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.386(3) . ?
C19 C20 1.417(2) . ?
C20 C21 1.391(3) . ?
C21 C22 1.393(3) . ?
C21 Cl3 1.7511(18) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 Cl4 1.7503(19) . ?
C25 C26 1.453(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.453(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.575(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.540(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.578(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 O3 96.66(8) . . ?
C1 Pd1 N1 81.84(8) . . ?
O3 Pd1 N1 172.52(6) . . ?
C1 Pd1 O1 171.41(7) . . ?
O3 Pd1 O1 87.91(6) . . ?
N1 Pd1 O1 92.69(6) . . ?
C1 Pd1 Pd2 114.78(6) . . ?
O3 Pd1 Pd2 81.75(4) . . ?
N1 Pd1 Pd2 105.56(5) . . ?
O1 Pd1 Pd2 72.99(4) . . ?
C20 Pd2 O2 95.92(7) . . ?
C20 Pd2 N2 82.05(7) . . ?
O2 Pd2 N2 170.95(6) . . ?
C20 Pd2 O4 169.23(7) . . ?
O2 Pd2 O4 88.13(6) . . ?
N2 Pd2 O4 92.40(6) . . ?
C20 Pd2 Pd1 117.87(5) . . ?
O2 Pd2 Pd1 81.49(4) . . ?
N2 Pd2 Pd1 107.29(5) . . ?
O4 Pd2 Pd1 72.55(4) . . ?
C2 C1 C6 115.68(19) . . ?
C2 C1 Pd1 132.19(17) . . ?
C6 C1 Pd1 112.11(14) . . ?
C3 C2 C1 122.7(2) . . ?
C3 C2 Cl1 114.28(18) . . ?
C1 C2 Cl1 123.06(17) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 Cl2 120.7(2) . . ?
C4 C5 Cl2 118.23(18) . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 C7 122.8(2) . . ?
C1 C6 C7 115.63(17) . . ?
N1 C7 C6 105.41(16) . . ?
N1 C7 C8 112.90(17) . . ?
C6 C7 C8 110.30(18) . . ?
N1 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 O2 126.79(18) . . ?
O1 C11 C12 117.48(17) . . ?
O2 C11 C12 115.72(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 O3 126.42(19) . . ?
O4 C13 C14 117.37(19) . . ?
O3 C13 C14 116.20(18) . . ?
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 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 N2 106.44(15) . . ?
C19 C17 C18 109.69(16) . . ?
N2 C17 C18 112.92(16) . . ?
C19 C17 H17 109.2 . . ?
N2 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.92(17) . . ?
C24 C19 C17 122.49(16) . . ?
C20 C19 C17 116.53(16) . . ?
C21 C20 C19 115.76(16) . . ?
C21 C20 Pd2 133.09(14) . . ?
C19 C20 Pd2 111.13(13) . . ?
C20 C21 C22 123.24(17) . . ?
C20 C21 Cl3 122.04(14) . . ?
C22 C21 Cl3 114.71(14) . . ?
C23 C22 C21 119.87(18) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.13(18) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C19 122.03(18) . . ?
C23 C24 Cl4 117.70(14) . . ?
C19 C24 Cl4 120.27(15) . . ?
C25 C26 C27 121.1(14) . . ?
C25 C26 H26A 107.1 . . ?
C27 C26 H26A 107.1 . . ?
C25 C26 H26B 107.1 . . ?
C27 C26 H26B 107.1 . . ?
H26A C26 H26B 106.8 . . ?
C26 C27 C28 117.8(12) . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27B 107.9 . . ?
C28 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C29 C28 C27 108.4(13) . . ?
C29 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 C30 109.9(13) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 N1 C10 107.58(16) . . ?
C9 N1 C7 110.62(16) . . ?
C10 N1 C7 108.72(16) . . ?
C9 N1 Pd1 113.32(13) . . ?
C10 N1 Pd1 110.35(13) . . ?
C7 N1 Pd1 106.20(12) . . ?
C15 N2 C16 107.55(17) . . ?
C15 N2 C17 110.53(16) . . ?
C16 N2 C17 108.42(16) . . ?
C15 N2 Pd2 114.36(13) . . ?
C16 N2 Pd2 110.84(12) . . ?
C17 N2 Pd2 105.03(11) . . ?
C11 O1 Pd1 133.12(13) . . ?
C11 O2 Pd2 124.92(13) . . ?
C13 O3 Pd1 124.69(13) . . ?
C13 O4 Pd2 134.01(14) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        37.20
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 971801'
#===END

data_RSS8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H20 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C15 H20 Cl2 N2 O2 Pd'
_chemical_formula_weight         437.63

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'
O O 0.0106 0.0060 '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           Tetragonal
_symmetry_space_group_name_H-M   P4(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   8.8546(3)
_cell_length_b                   8.8546(3)
_cell_length_c                   22.2760(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1746.53(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5262
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      31.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_T_max  0.8308
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12460
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         31.09
_reflns_number_total             5319
_reflns_number_gt                4944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0174P)²+0.0637P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_number_reflns         5319
_refine_ls_number_parameters     202
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.80933(2) 0.36614(2) 0.090735(9) 0.00933(5) Uani 1 1 d . . .
C1 C 0.7857(3) 0.5363(3) 0.03224(12) 0.0105(5) Uani 1 1 d . . .
C2 C 0.8658(3) 0.5769(3) -0.01951(13) 0.0127(5) Uani 1 1 d . . .
C3 C 0.8327(3) 0.7042(3) -0.05354(13) 0.0181(6) Uani 1 1 d . . .
H3 H 0.8912 0.7267 -0.0881 0.022 Uiso 1 1 calc R . .
C4 C 0.7162(4) 0.7974(3) -0.03739(14) 0.0205(6) Uani 1 1 d . . .
H4 H 0.6927 0.8845 -0.0605 0.025 Uiso 1 1 calc R . .
C5 C 0.6333(3) 0.7616(3) 0.01333(13) 0.0178(6) Uani 1 1 d . . .
C6 C 0.6667(3) 0.6353(3) 0.04804(12) 0.0126(5) Uani 1 1 d . . .
C7 C 0.5765(3) 0.5963(3) 0.10321(11) 0.0110(5) Uani 1 1 d . . .
H7 H 0.5476 0.6918 0.1242 0.013 Uiso 1 1 calc R . .
C8 C 0.4329(3) 0.5085(4) 0.08751(14) 0.0212(6) Uani 1 1 d . . .
H8A H 0.3757 0.5638 0.0569 0.032 Uiso 1 1 calc R . .
H8B H 0.3707 0.4967 0.1236 0.032 Uiso 1 1 calc R . .
H8C H 0.4603 0.4086 0.0720 0.032 Uiso 1 1 calc R . .
C9 C 0.5976(4) 0.4245(3) 0.19086(13) 0.0199(6) Uani 1 1 d . . .
H9A H 0.6699 0.3765 0.2182 0.030 Uiso 1 1 calc R . .
H9B H 0.5337 0.3469 0.1724 0.030 Uiso 1 1 calc R . .
H9C H 0.5343 0.4954 0.2134 0.030 Uiso 1 1 calc R . .
C10 C 0.7852(4) 0.6143(3) 0.17389(14) 0.0190(6) Uani 1 1 d . . .
H10A H 0.7278 0.6773 0.2019 0.029 Uiso 1 1 calc R . .
H10B H 0.8345 0.6787 0.1440 0.029 Uiso 1 1 calc R . .
H10C H 0.8620 0.5572 0.1960 0.029 Uiso 1 1 calc R . .
C11 C 0.8769(3) 0.0698(3) 0.13741(12) 0.0129(5) Uani 1 1 d . . .
C12 C 0.9177(3) 0.0608(3) 0.07078(12) 0.0137(6) Uani 1 1 d . . .
H12 H 0.8309 0.0175 0.0477 0.016 Uiso 1 1 calc R . .
C13 C 1.0605(3) -0.0305(3) 0.05796(13) 0.0187(6) Uani 1 1 d . . .
H13A H 1.0516 -0.0851 0.0193 0.022 Uiso 1 1 calc R . .
H13B H 1.0795 -0.1046 0.0904 0.022 Uiso 1 1 calc R . .
C14 C 1.1884(3) 0.0880(4) 0.05516(14) 0.0209(6) Uani 1 1 d . . .
H14A H 1.2667 0.0666 0.0858 0.025 Uiso 1 1 calc R . .
H14B H 1.2363 0.0888 0.0150 0.025 Uiso 1 1 calc R . .
C15 C 1.1104(3) 0.2386(4) 0.06789(14) 0.0163(6) Uani 1 1 d . . .
H15A H 1.1156 0.2635 0.1112 0.020 Uiso 1 1 calc R . .
H15B H 1.1584 0.3212 0.0448 0.020 Uiso 1 1 calc R . .
Cl1 Cl 1.01489(9) 0.46736(8) -0.04689(3) 0.02243(16) Uani 1 1 d . . .
Cl2 Cl 0.48411(10) 0.87988(10) 0.03311(4) 0.0343(2) Uani 1 1 d . . .
N1 N 0.6810(3) 0.5073(3) 0.14317(10) 0.0130(5) Uani 1 1 d . . .
N2 N 0.9513(2) 0.2167(3) 0.04865(10) 0.0115(4) Uani 1 1 d . . .
H1N H 0.9457 0.2233 0.0103 0.017 Uiso 1 1 d R . .
O1 O 0.8203(2) 0.1962(2) 0.15542(9) 0.0141(4) Uani 1 1 d . . .
O2 O 0.8958(2) -0.0409(2) 0.17010(9) 0.0184(4) Uani 1 1 d . . .


_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 2.003(3) . ?
Pd1 N2 2.051(2) . ?
Pd1 N1 2.054(2) . ?
Pd1 O1 2.0856(19) . ?
C1 C2 1.400(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.390(4) . ?
C2 Cl1 1.748(3) . ?
C3 C4 1.369(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.391(4) . ?
C5 Cl2 1.742(3) . ?
C6 C7 1.506(4) . ?
C7 N1 1.506(3) . ?
C7 C8 1.531(4) . ?
C9 N1 1.487(4) . ?
C10 N1 1.489(4) . ?
C11 O2 1.232(3) . ?
C11 O1 1.291(3) . ?
C11 C12 1.530(4) . ?
C12 N2 1.496(4) . ?
C12 C13 1.528(4) . ?
C13 C14 1.546(4) . ?
C14 C15 1.529(4) . ?
C15 N2 1.486(3) . ?

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 N2 104.59(10) . . ?
C1 Pd1 N1 81.62(10) . . ?
N2 Pd1 N1 172.46(9) . . ?
C1 Pd1 O1 175.60(9) . . ?
N2 Pd1 O1 79.74(8) . . ?
N1 Pd1 O1 94.13(8) . . ?
C2 C1 C6 115.0(2) . . ?
C2 C1 Pd1 132.5(2) . . ?
C6 C1 Pd1 112.43(19) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 Cl1 114.8(2) . . ?
C1 C2 Cl1 121.8(2) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 118.4(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 Cl2 118.1(2) . . ?
C6 C5 Cl2 120.2(2) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 121.7(2) . . ?
C1 C6 C7 117.1(2) . . ?
C6 C7 N1 106.1(2) . . ?
C6 C7 C8 111.8(2) . . ?
N1 C7 C8 112.3(2) . . ?
O2 C11 O1 124.0(3) . . ?
O2 C11 C12 120.0(3) . . ?
O1 C11 C12 116.0(2) . . ?
N2 C12 C13 105.2(2) . . ?
N2 C12 C11 108.6(2) . . ?
C13 C12 C11 113.8(2) . . ?
C12 C13 C14 104.8(2) . . ?
C15 C14 C13 104.7(2) . . ?
N2 C15 C14 105.1(2) . . ?
C9 N1 C10 107.1(2) . . ?
C9 N1 C7 112.0(2) . . ?
C10 N1 C7 108.7(2) . . ?
C9 N1 Pd1 112.36(17) . . ?
C10 N1 Pd1 107.79(18) . . ?
C7 N1 Pd1 108.78(15) . . ?
C15 N2 C12 102.4(2) . . ?
C15 N2 Pd1 111.41(17) . . ?
C12 N2 Pd1 108.84(16) . . ?
C11 O1 Pd1 115.42(17) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        31.09
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 971802'
#===END

data_SSS8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H20 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C15 H20 Cl2 N2 O2 Pd'
_chemical_formula_weight         437.63

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.7161(2)
_cell_length_b                   8.8109(3)
_cell_length_c                   14.4813(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6990(10)
_cell_angle_gamma                90.00
_cell_volume                     835.97(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7690
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      33.14

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10095
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         33.14
_reflns_number_total             4480
_reflns_number_gt                4395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0219P)²+0.3144P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(18)
_refine_ls_number_reflns         4480
_refine_ls_number_parameters     206
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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 0.977344(18) 0.986490(19) 0.196152(8) 0.01045(3) Uani 1 1 d . . .
C1 C 1.1327(3) 0.9269(2) 0.32550(13) 0.0106(3) Uani 1 1 d . . .
C2 C 1.2867(3) 0.8201(2) 0.35660(13) 0.0118(3) Uani 1 1 d . . .
C3 C 1.3914(3) 0.8074(2) 0.45069(14) 0.0136(3) Uani 1 1 d . . .
H3 H 1.4967 0.7341 0.4682 0.016 Uiso 1 1 calc R . .
C4 C 1.3420(3) 0.9016(2) 0.51834(14) 0.0143(3) Uani 1 1 d . . .
H4 H 1.4128 0.8945 0.5826 0.017 Uiso 1 1 calc R . .
C5 C 1.1864(3) 1.0071(2) 0.49065(12) 0.0115(4) Uani 1 1 d . . .
C6 C 1.0859(3) 1.0225(2) 0.39646(13) 0.0111(3) Uani 1 1 d . . .
C7 C 0.9182(3) 1.1359(2) 0.36323(13) 0.0122(3) Uani 1 1 d . . .
H7 H 0.9372 1.2250 0.4071 0.015 Uiso 1 1 calc R . .
C8 C 0.7129(3) 1.0611(3) 0.36192(16) 0.0179(4) Uani 1 1 d . . .
H8A H 0.6914 0.9773 0.3163 0.027 Uiso 1 1 calc R . .
H8B H 0.6036 1.1361 0.3434 0.027 Uiso 1 1 calc R . .
H8C H 0.7118 1.0219 0.4251 0.027 Uiso 1 1 calc R . .
C9 C 1.1244(4) 1.2861(3) 0.27728(15) 0.0187(4) Uani 1 1 d . . .
H9A H 1.1431 1.3157 0.2145 0.028 Uiso 1 1 calc R . .
H9B H 1.2457 1.2317 0.3112 0.028 Uiso 1 1 calc R . .
H9C H 1.1040 1.3772 0.3130 0.028 Uiso 1 1 calc R . .
C10 C 0.7626(4) 1.2733(3) 0.21661(15) 0.0203(4) Uani 1 1 d . . .
H10A H 0.7376 1.3579 0.2566 0.031 Uiso 1 1 calc R . .
H10B H 0.6425 1.2070 0.2028 0.031 Uiso 1 1 calc R . .
H10C H 0.7888 1.3131 0.1572 0.031 Uiso 1 1 calc R . .
C11 C 0.8256(2) 0.9779(4) -0.00447(12) 0.0133(3) Uani 1 1 d . . .
C12 C 0.8809(3) 0.8127(2) 0.01883(14) 0.0145(4) Uani 1 1 d . . .
H12 H 0.9880 0.7815 -0.0156 0.017 Uiso 1 1 calc R . .
C13 C 0.6946(4) 0.7088(3) -0.0121(2) 0.0334(6) Uani 1 1 d . . .
H13A H 0.5663 0.7667 -0.0174 0.040 Uiso 1 1 calc R . .
H13B H 0.6948 0.6608 -0.0739 0.040 Uiso 1 1 calc R . .
C14 C 0.7166(4) 0.5893(3) 0.06585(17) 0.0227(4) Uani 1 1 d . . .
H14A H 0.5819 0.5487 0.0709 0.027 Uiso 1 1 calc R . .
H14B H 0.8046 0.5043 0.0544 0.027 Uiso 1 1 calc R . .
C15 C 0.8157(4) 0.6780(3) 0.15396(16) 0.0224(4) Uani 1 1 d . . .
H15A H 0.7116 0.7342 0.1792 0.027 Uiso 1 1 calc R . .
H15B H 0.8897 0.6089 0.2038 0.027 Uiso 1 1 calc R . .
Cl1 Cl 1.35812(8) 0.69369(6) 0.27640(3) 0.01850(10) Uani 1 1 d . . .
Cl2 Cl 1.11493(8) 1.12065(6) 0.57697(3) 0.01746(9) Uani 1 1 d . . .
N1 N 0.9421(3) 1.1856(2) 0.26678(12) 0.0136(3) Uani 1 1 d . . .
N2 N 0.9607(3) 0.7855(2) 0.12292(11) 0.0117(3) Uani 1 1 d . . .
O1 O 0.8276(3) 1.06819(18) 0.06537(10) 0.0171(3) Uani 1 1 d . . .
O2 O 0.7784(2) 1.01543(18) -0.08886(10) 0.0188(4) Uani 1 1 d . . .
H1N H 1.078(4) 0.736(3) 0.1297(19) 0.009(6) Uiso 1 1 d . . .


_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 2.0034(19) . ?
Pd1 N2 2.0544(18) . ?
Pd1 O1 2.0687(15) . ?
Pd1 N1 2.0700(18) . ?
C1 C2 1.398(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.394(3) . ?
C2 Cl1 1.750(2) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 Cl2 1.7486(19) . ?
C6 C7 1.503(3) . ?
C7 N1 1.506(3) . ?
C7 C8 1.524(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.492(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.482(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.238(2) . ?
C11 O1 1.284(3) . ?
C11 C12 1.522(4) . ?
C12 N2 1.504(3) . ?
C12 C13 1.536(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.497(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N2 H1N 0.89(3) . ?

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 N2 102.40(7) . . ?
C1 Pd1 O1 174.68(8) . . ?
N2 Pd1 O1 82.36(6) . . ?
C1 Pd1 N1 81.53(7) . . ?
N2 Pd1 N1 170.48(7) . . ?
O1 Pd1 N1 94.14(6) . . ?
C2 C1 C6 115.66(17) . . ?
C2 C1 Pd1 132.39(14) . . ?
C6 C1 Pd1 111.69(13) . . ?
C3 C2 C1 123.19(18) . . ?
C3 C2 Cl1 116.42(15) . . ?
C1 C2 Cl1 120.39(14) . . ?
C4 C3 C2 119.87(18) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.72(18) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.37(17) . . ?
C6 C5 Cl2 119.72(15) . . ?
C4 C5 Cl2 118.91(14) . . ?
C5 C6 C1 121.14(17) . . ?
C5 C6 C7 123.17(17) . . ?
C1 C6 C7 115.66(16) . . ?
C6 C7 N1 105.36(16) . . ?
C6 C7 C8 109.19(17) . . ?
N1 C7 C8 113.25(16) . . ?
C6 C7 H7 109.6 . . ?
N1 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 O1 124.6(3) . . ?
O2 C11 C12 118.1(2) . . ?
O1 C11 C12 117.25(16) . . ?
N2 C12 C11 112.99(16) . . ?
N2 C12 C13 106.54(17) . . ?
C11 C12 C13 111.26(18) . . ?
N2 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C14 C13 C12 104.83(18) . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 102.7(2) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N2 C15 C14 105.50(17) . . ?
N2 C15 H15A 110.6 . . ?
C14 C15 H15A 110.6 . . ?
N2 C15 H15B 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.8 . . ?
C10 N1 C9 107.51(18) . . ?
C10 N1 C7 111.43(17) . . ?
C9 N1 C7 109.31(15) . . ?
C10 N1 Pd1 111.66(13) . . ?
C9 N1 Pd1 111.93(13) . . ?
C7 N1 Pd1 105.02(12) . . ?
C15 N2 C12 106.86(16) . . ?
C15 N2 Pd1 110.85(13) . . ?
C12 N2 Pd1 110.30(12) . . ?
C15 N2 H1N 105.9(18) . . ?
C12 N2 H1N 107.5(17) . . ?
Pd1 N2 H1N 115.0(18) . . ?
C11 O1 Pd1 115.10(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        33.14
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 971803'
#===END

data_SS2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.50 H13 Cl4 N Pd'
_chemical_formula_weight         401.42

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8571(2)
_cell_length_b                   14.1867(3)
_cell_length_c                   11.1258(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0910(10)
_cell_angle_gamma                90.00
_cell_volume                     1392.48(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7652
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      30.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_T_max  0.7889
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            14642
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         30.53
_reflns_number_total             7623
_reflns_number_gt                7393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0115P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(16)
_refine_ls_number_reflns         7623
_refine_ls_number_parameters     304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 1.031615(19) 0.980133(12) 0.601515(16) 0.01086(4) Uani 1 1 d . . .
Pd2 Pd 0.762896(19) 0.999243(13) 0.350211(16) 0.01003(4) Uani 1 1 d . . .
C1 C 1.2451(3) 1.01928(19) 0.6519(2) 0.0131(5) Uani 1 1 d . . .
C2 C 1.3257(3) 1.10137(19) 0.6318(2) 0.0154(5) Uani 1 1 d . . .
C3 C 1.4789(3) 1.1101(2) 0.6691(3) 0.0179(6) Uani 1 1 d . . .
H3 H 1.5319 1.1654 0.6496 0.021 Uiso 1 1 calc R . .
C4 C 1.5549(3) 1.0393(2) 0.7340(3) 0.0191(6) Uani 1 1 d . . .
H4 H 1.6601 1.0446 0.7582 0.023 Uiso 1 1 calc R . .
C5 C 1.4745(3) 0.9603(2) 0.7632(2) 0.0171(6) Uani 1 1 d . . .
C6 C 1.3228(3) 0.94949(19) 0.7228(2) 0.0141(5) Uani 1 1 d . . .
C7 C 1.2339(3) 0.8621(2) 0.7466(3) 0.0163(5) Uani 1 1 d . . .
H7 H 1.2720 0.8347 0.8264 0.020 Uiso 1 1 calc R . .
C8 C 1.2517(3) 0.7901(2) 0.6471(3) 0.0221(6) Uani 1 1 d . . .
H8A H 1.1999 0.8130 0.5712 0.033 Uiso 1 1 calc R . .
H8B H 1.2070 0.7300 0.6689 0.033 Uiso 1 1 calc R . .
H8C H 1.3596 0.7811 0.6372 0.033 Uiso 1 1 calc R . .
C9 C 1.0589(3) 0.9492(2) 0.8634(2) 0.0224(6) Uani 1 1 d . . .
H9A H 0.9565 0.9754 0.8629 0.034 Uiso 1 1 calc R . .
H9B H 1.1330 1.0006 0.8677 0.034 Uiso 1 1 calc R . .
H9C H 1.0789 0.9079 0.9336 0.034 Uiso 1 1 calc R . .
C10 C 0.9693(3) 0.8112(2) 0.7552(3) 0.0229(6) Uani 1 1 d . . .
H10A H 1.0038 0.7713 0.8241 0.034 Uiso 1 1 calc R . .
H10B H 0.9710 0.7748 0.6804 0.034 Uiso 1 1 calc R . .
H10C H 0.8658 0.8328 0.7638 0.034 Uiso 1 1 calc R . .
C11 C 0.7419(3) 1.06208(18) 0.1903(2) 0.0102(5) Uani 1 1 d . . .
C12 C 0.8506(3) 1.09021(19) 0.1135(2) 0.0139(5) Uani 1 1 d . . .
C13 C 0.8116(3) 1.1415(2) 0.0087(2) 0.0161(5) Uani 1 1 d . . .
H13 H 0.8885 1.1613 -0.0401 0.019 Uiso 1 1 calc R . .
C14 C 0.6632(3) 1.16357(19) -0.0246(2) 0.0163(5) Uani 1 1 d . . .
H14 H 0.6370 1.2012 -0.0940 0.020 Uiso 1 1 calc R . .
C15 C 0.5515(3) 1.13011(19) 0.0448(2) 0.0148(5) Uani 1 1 d . . .
C16 C 0.5887(3) 1.07945(18) 0.1503(2) 0.0116(5) Uani 1 1 d . . .
C17 C 0.4716(3) 1.04064(19) 0.2274(2) 0.0131(5) Uani 1 1 d . . .
H17 H 0.3818 1.0190 0.1737 0.016 Uiso 1 1 calc R . .
C18 C 0.4203(3) 1.1146(2) 0.3144(3) 0.0193(6) Uani 1 1 d . . .
H18A H 0.5036 1.1287 0.3756 0.029 Uiso 1 1 calc R . .
H18B H 0.3335 1.0904 0.3538 0.029 Uiso 1 1 calc R . .
H18C H 0.3906 1.1721 0.2697 0.029 Uiso 1 1 calc R . .
C19 C 0.5476(3) 0.8768(2) 0.2044(3) 0.0188(6) Uani 1 1 d . . .
H19A H 0.6044 0.8239 0.2429 0.028 Uiso 1 1 calc R . .
H19B H 0.5969 0.8975 0.1336 0.028 Uiso 1 1 calc R . .
H19C H 0.4437 0.8567 0.1794 0.028 Uiso 1 1 calc R . .
C20 C 0.4548(3) 0.9249(2) 0.3915(3) 0.0205(6) Uani 1 1 d . . .
H20A H 0.4624 0.9721 0.4560 0.031 Uiso 1 1 calc R . .
H20B H 0.4946 0.8645 0.4233 0.031 Uiso 1 1 calc R . .
H20C H 0.3483 0.9172 0.3607 0.031 Uiso 1 1 calc R . .
C21 C 0.9766(3) 0.3207(2) 0.7247(3) 0.0263(7) Uani 1 1 d . . .
H21A H 1.0461 0.3257 0.6601 0.032 Uiso 1 1 calc R . .
H21B H 0.9197 0.3807 0.7268 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.77766(7) 0.92347(5) 0.54551(6) 0.01620(13) Uani 1 1 d . . .
Cl2 Cl 0.99691(7) 1.06341(5) 0.42085(6) 0.01618(13) Uani 1 1 d . . .
Cl3 Cl 1.24179(8) 1.19998(5) 0.56019(7) 0.01894(14) Uani 1 1 d . . .
Cl4 Cl 1.56889(8) 0.87365(6) 0.85209(7) 0.02541(17) Uani 1 1 d . . .
Cl5 Cl 1.04235(7) 1.06232(5) 0.14094(6) 0.01854(13) Uani 1 1 d . . .
Cl6 Cl 0.36265(7) 1.15202(5) -0.00454(6) 0.02135(14) Uani 1 1 d . . .
Cl7 Cl 1.08294(9) 0.30430(7) 0.86346(8) 0.0368(2) Uani 1 1 d . . .
Cl8 Cl 0.84800(10) 0.22758(6) 0.69070(8) 0.03422(19) Uani 1 1 d . . .
N1 N 1.0715(2) 0.89386(17) 0.7508(2) 0.0156(5) Uani 1 1 d . . .
N2 N 0.5444(2) 0.95642(16) 0.2919(2) 0.0129(5) Uani 1 1 d . . .


_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 2.002(3) . ?
Pd1 N1 2.068(2) . ?
Pd1 Cl2 2.3283(7) . ?
Pd1 Cl1 2.4177(7) . ?
Pd2 C11 1.984(2) . ?
Pd2 N2 2.077(2) . ?
Pd2 Cl2 2.3352(6) . ?
Pd2 Cl1 2.4174(7) . ?
C1 C2 1.394(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.388(4) . ?
C2 Cl3 1.743(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 Cl4 1.744(3) . ?
C6 C7 1.505(4) . ?
C7 N1 1.512(3) . ?
C7 C8 1.525(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.491(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.485(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.401(3) . ?
C11 C16 1.411(3) . ?
C12 C13 1.391(4) . ?
C12 Cl5 1.744(3) . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 Cl6 1.742(3) . ?
C16 C17 1.507(3) . ?
C17 N2 1.509(3) . ?
C17 C18 1.524(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.493(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.488(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Cl7 1.751(3) . ?
C21 Cl8 1.763(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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 N1 81.35(10) . . ?
C1 Pd1 Cl2 98.63(8) . . ?
N1 Pd1 Cl2 173.55(7) . . ?
C1 Pd1 Cl1 176.53(8) . . ?
N1 Pd1 Cl1 95.67(6) . . ?
Cl2 Pd1 Cl1 84.13(2) . . ?
C11 Pd2 N2 80.82(9) . . ?
C11 Pd2 Cl2 97.85(7) . . ?
N2 Pd2 Cl2 173.66(7) . . ?
C11 Pd2 Cl1 177.69(7) . . ?
N2 Pd2 Cl1 97.20(6) . . ?
Cl2 Pd2 Cl1 83.99(2) . . ?
C2 C1 C6 116.5(2) . . ?
C2 C1 Pd1 132.1(2) . . ?
C6 C1 Pd1 111.38(18) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 Cl3 115.5(2) . . ?
C1 C2 Cl3 122.7(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 Cl4 118.3(2) . . ?
C6 C5 Cl4 120.5(2) . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 C7 122.7(2) . . ?
C1 C6 C7 116.2(2) . . ?
C6 C7 N1 105.9(2) . . ?
C6 C7 C8 109.5(2) . . ?
N1 C7 C8 112.5(2) . . ?
C6 C7 H7 109.6 . . ?
N1 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 116.8(2) . . ?
C12 C11 Pd2 131.30(19) . . ?
C16 C11 Pd2 111.86(17) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 Cl5 115.50(19) . . ?
C11 C12 Cl5 122.7(2) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 Cl6 120.5(2) . . ?
C14 C15 Cl6 118.3(2) . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 C17 123.1(2) . . ?
C11 C16 C17 116.6(2) . . ?
C16 C17 N2 105.9(2) . . ?
C16 C17 C18 111.7(2) . . ?
N2 C17 C18 112.4(2) . . ?
C16 C17 H17 108.9 . . ?
N2 C17 H17 108.9 . . ?
C18 C17 H17 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl7 C21 Cl8 112.10(18) . . ?
Cl7 C21 H21A 109.2 . . ?
Cl8 C21 H21A 109.2 . . ?
Cl7 C21 H21B 109.2 . . ?
Cl8 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
Pd2 Cl1 Pd1 93.36(2) . . ?
Pd1 Cl2 Pd2 97.93(2) . . ?
C10 N1 C9 107.3(2) . . ?
C10 N1 C7 110.5(2) . . ?
C9 N1 C7 109.0(2) . . ?
C10 N1 Pd1 115.64(18) . . ?
C9 N1 Pd1 110.08(17) . . ?
C7 N1 Pd1 104.28(16) . . ?
C20 N2 C19 107.5(2) . . ?
C20 N2 C17 111.1(2) . . ?
C19 N2 C17 108.8(2) . . ?
C20 N2 Pd2 113.52(17) . . ?
C19 N2 Pd2 110.70(16) . . ?
C17 N2 Pd2 105.29(15) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 971804'
#===END

data_S10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Cl3 N3 O4 Pd'
_chemical_formula_weight         505.06

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8357(8)
_cell_length_b                   6.3586(4)
_cell_length_c                   14.7427(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.798(2)
_cell_angle_gamma                90.00
_cell_volume                     961.59(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5464
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      29.14
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21041
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         35.66
_reflns_number_total             8531
_reflns_number_gt                7247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0482P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         8531
_refine_ls_number_parameters     231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.623812(19) 0.56797(4) 0.278850(14) 0.01996(5) Uani 1 1 d . . .
C1 C 0.6223(3) 0.7852(5) 0.1810(2) 0.0190(5) Uani 1 1 d . . .
C2 C 0.5291(3) 0.9300(5) 0.1320(2) 0.0228(6) Uani 1 1 d . . .
C3 C 0.5424(3) 1.0523(7) 0.0574(2) 0.0297(7) Uani 1 1 d . . .
H3 H 0.4760 1.1493 0.0252 0.036 Uiso 1 1 calc R . .
C4 C 0.6530(4) 1.0318(5) 0.0303(2) 0.0301(8) Uani 1 1 d . . .
H4 H 0.6612 1.1085 -0.0228 0.036 Uiso 1 1 calc R . .
C5 C 0.7513(3) 0.8978(6) 0.0816(2) 0.0263(6) Uani 1 1 d . . .
C6 C 0.7383(3) 0.7775(5) 0.1565(2) 0.0214(6) Uani 1 1 d . . .
C7 C 0.8437(3) 0.6308(5) 0.2144(2) 0.0230(6) Uani 1 1 d . . .
H7 H 0.9311 0.6955 0.2240 0.028 Uiso 1 1 calc R . .
C8 C 0.8349(4) 0.4208(6) 0.1632(3) 0.0349(8) Uani 1 1 d . . .
H8A H 0.7518 0.3528 0.1581 0.052 Uiso 1 1 calc R . .
H8B H 0.9070 0.3301 0.1996 0.052 Uiso 1 1 calc R . .
H8C H 0.8403 0.4441 0.0989 0.052 Uiso 1 1 calc R . .
C9 C 0.9022(4) 0.4373(7) 0.3681(3) 0.0356(9) Uani 1 1 d . . .
H9A H 0.9946 0.4703 0.3810 0.053 Uiso 1 1 calc R . .
H9B H 0.8812 0.3048 0.3325 0.053 Uiso 1 1 calc R . .
H9C H 0.8843 0.4235 0.4289 0.053 Uiso 1 1 calc R . .
C10 C 0.8613(4) 0.8071(6) 0.3661(3) 0.0301(7) Uani 1 1 d . . .
H10A H 0.8431 0.7962 0.4268 0.045 Uiso 1 1 calc R . .
H10B H 0.8125 0.9256 0.3289 0.045 Uiso 1 1 calc R . .
H10C H 0.9549 0.8297 0.3789 0.045 Uiso 1 1 calc R . .
C11 C 0.6163(4) 0.1752(6) 0.4148(3) 0.0294(7) Uani 1 1 d . . .
C12 C 0.5979(5) -0.0092(7) 0.4671(3) 0.0407(9) Uani 1 1 d . . .
H12A H 0.5514 -0.1176 0.4216 0.061 Uiso 1 1 calc R . .
H12B H 0.5468 0.0291 0.5087 0.061 Uiso 1 1 calc R . .
H12C H 0.6830 -0.0636 0.5063 0.061 Uiso 1 1 calc R . .
C13 C 0.3214(3) 0.5118(5) 0.2258(2) 0.0252(6) Uani 1 1 d . . .
C14 C 0.1813(3) 0.4913(7) 0.2033(3) 0.0347(8) Uani 1 1 d . . .
H14A H 0.1571 0.5250 0.2603 0.052 Uiso 1 1 calc R . .
H14B H 0.1550 0.3467 0.1832 0.052 Uiso 1 1 calc R . .
H14C H 0.1371 0.5884 0.1514 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.39002(9) 0.98121(14) 0.16421(8) 0.0350(2) Uani 1 1 d . . .
Cl2 Cl 0.89276(10) 0.8855(2) 0.05100(7) 0.0423(2) Uani 1 1 d . . .
Cl3 Cl 0.19937(9) 1.01473(14) 0.35849(6) 0.03104(19) Uani 1 1 d . . .
N1 N 0.8210(2) 0.6091(4) 0.31055(18) 0.0222(6) Uani 1 1 d . . .
N2 N 0.6309(3) 0.3173(5) 0.3740(2) 0.0296(6) Uani 1 1 d . . .
N3 N 0.4298(3) 0.5353(5) 0.2410(2) 0.0268(7) Uani 1 1 d . . .
O1 O 0.1049(4) 1.0192(6) 0.2658(2) 0.0657(13) Uani 1 1 d . . .
O2 O 0.1510(4) 1.1163(6) 0.4250(3) 0.0624(11) Uani 1 1 d . . .
O3 O 0.3110(3) 1.1381(8) 0.3567(3) 0.0707(13) Uani 1 1 d . . .
O4 O 0.2282(6) 0.8053(6) 0.3852(3) 0.104(2) Uani 1 1 d . . .


_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 1.993(3) . ?
Pd1 N3 2.005(3) . ?
Pd1 N1 2.051(3) . ?
Pd1 N2 2.108(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.416(5) . ?
C2 C3 1.391(5) . ?
C2 Cl1 1.751(4) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 Cl2 1.734(4) . ?
C6 C7 1.508(5) . ?
C7 N1 1.521(4) . ?
C7 C8 1.522(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.485(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.488(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.125(5) . ?
C11 C12 1.452(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.132(5) . ?
C13 C14 1.452(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl3 O4 1.395(4) . ?
Cl3 O2 1.409(3) . ?
Cl3 O1 1.419(3) . ?
Cl3 O3 1.449(4) . ?

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 96.16(12) . . ?
C1 Pd1 N1 80.89(11) . . ?
N3 Pd1 N1 176.92(11) . . ?
C1 Pd1 N2 174.49(13) . . ?
N3 Pd1 N2 85.23(12) . . ?
N1 Pd1 N2 97.62(11) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 Pd1 132.3(3) . . ?
C6 C1 Pd1 111.1(2) . . ?
C1 C2 C3 122.7(3) . . ?
C1 C2 Cl1 121.9(3) . . ?
C3 C2 Cl1 115.3(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 Cl2 118.3(3) . . ?
C6 C5 Cl2 120.5(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 122.6(3) . . ?
C1 C6 C7 116.7(3) . . ?
C6 C7 N1 105.3(3) . . ?
C6 C7 C8 110.3(3) . . ?
N1 C7 C8 112.3(3) . . ?
C6 C7 H7 109.6 . . ?
N1 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 179.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 177.1(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 . . ?
O4 Cl3 O2 109.9(3) . . ?
O4 Cl3 O1 108.5(2) . . ?
O2 Cl3 O1 110.3(3) . . ?
O4 Cl3 O3 114.2(4) . . ?
O2 Cl3 O3 105.3(2) . . ?
O1 Cl3 O3 108.6(2) . . ?
C9 N1 C10 107.0(3) . . ?
C9 N1 C7 110.8(3) . . ?
C10 N1 C7 109.2(3) . . ?
C9 N1 Pd1 114.7(2) . . ?
C10 N1 Pd1 109.4(2) . . ?
C7 N1 Pd1 105.59(17) . . ?
C11 N2 Pd1 169.1(3) . . ?
C13 N3 Pd1 175.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        35.66
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.165
#===END
_database_code_depnum_ccdc_archive 'CCDC 971805'
