# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_comp1AN
_database_code_depnum_ccdc_archive 'CCDC 1406105'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C17 H12.5 Cl N4.5 O Pd'
_chemical_formula_sum            'C17 H12.5 Cl N4.5 O Pd'
_chemical_formula_weight         437.67

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'
O O 0.0106 0.0060 '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   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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                   10.9736(2)
_cell_length_b                   13.3638(2)
_cell_length_c                   21.7523(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.796(1)
_cell_angle_gamma                90.00
_cell_volume                     3189.65(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    15859
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7747
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.85
_diffrn_reflns_number            16691
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3663
_reflns_number_gt                3239
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for win'
_computing_publication_material  SHELXL97

_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)+(0.0271P)²+2.9065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3663
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.140280(15) 0.238742(12) 0.084738(7) 0.02818(6) Uani 1 1 d . . .
Cl1 Cl 0.31712(5) 0.17014(5) 0.12839(3) 0.04222(14) Uani 1 1 d . . .
O1 O -0.10623(19) 0.27542(16) -0.05389(9) 0.0590(5) Uani 1 1 d . . .
N1 N 0.11703(15) 0.34393(13) 0.15177(8) 0.0283(4) Uani 1 1 d . . .
N2 N -0.02491(18) 0.39676(15) 0.03547(9) 0.0382(4) Uani 1 1 d . . .
N3 N 0.01127(17) 0.30075(14) 0.03394(8) 0.0343(4) Uani 1 1 d . . .
N4 N 0.13662(17) 0.13890(14) 0.01403(8) 0.0351(4) Uani 1 1 d . . .
N5 N 0.0000 -0.0061(4) 0.2500 0.1074(17) Uani 1 2 d S . .
C1 C 0.14766(18) 0.32851(16) 0.21348(9) 0.0282(4) Uani 1 1 d . . .
C2 C 0.1493(2) 0.23124(18) 0.23781(11) 0.0341(5) Uani 1 1 d . . .
C3 C 0.1742(2) 0.2173(2) 0.29908(12) 0.0426(6) Uani 1 1 d . . .
C4 C 0.2025(2) 0.2978(2) 0.33819(12) 0.0459(6) Uani 1 1 d . . .
C5 C 0.2001(2) 0.3925(2) 0.31558(11) 0.0422(6) Uani 1 1 d . . .
C6 C 0.16818(19) 0.41042(17) 0.25314(10) 0.0329(5) Uani 1 1 d . . .
C7 C 0.1501(2) 0.50822(18) 0.23020(11) 0.0384(5) Uani 1 1 d . . .
C8 C 0.1035(2) 0.52042(18) 0.17268(11) 0.0373(5) Uani 1 1 d . . .
C9 C 0.08447(19) 0.43616(16) 0.13417(10) 0.0304(5) Uani 1 1 d . . .
C10 C 0.0166(2) 0.45575(18) 0.07726(10) 0.0362(5) Uani 1 1 d . . .
C11 C -0.0277(2) 0.24925(17) -0.01756(11) 0.0393(6) Uani 1 1 d . . .
C12 C 0.0443(2) 0.15526(18) -0.02633(10) 0.0380(5) Uani 1 1 d . . .
C13 C 0.0207(3) 0.0903(2) -0.07422(12) 0.0491(6) Uani 1 1 d . . .
C14 C 0.0930(3) 0.0067(2) -0.08100(14) 0.0574(8) Uani 1 1 d . . .
C15 C 0.1881(3) -0.0094(2) -0.04029(14) 0.0514(7) Uani 1 1 d . . .
C16 C 0.2079(3) 0.05789(19) 0.00671(12) 0.0416(6) Uani 1 1 d . . .
C17 C 0.0000 -0.0900(4) 0.2500 0.0626(11) Uani 1 2 d S . .
C18 C 0.0000 -0.1972(4) 0.2500 0.0698(14) Uani 1 2 d S . .
H1 H 0.126(2) 0.1798(18) 0.2145(10) 0.031(6) Uiso 1 1 d . . .
H2 H 0.172(2) 0.1540(19) 0.3133(11) 0.036(6) Uiso 1 1 d . . .
H3 H 0.222(3) 0.286(2) 0.3785(15) 0.062(9) Uiso 1 1 d . . .
H4 H 0.214(2) 0.4460(19) 0.3396(11) 0.040(7) Uiso 1 1 d . . .
H5 H 0.167(2) 0.5639(19) 0.2547(11) 0.041(7) Uiso 1 1 d . . .
H6 H 0.082(2) 0.583(2) 0.1573(11) 0.048(8) Uiso 1 1 d . . .
H7 H -0.008(2) 0.525(2) 0.0718(12) 0.049(7) Uiso 1 1 d . . .
H8 H -0.042(3) 0.104(2) -0.1002(12) 0.048(8) Uiso 1 1 d . . .
H9 H 0.077(3) -0.035(2) -0.1140(15) 0.072(10) Uiso 1 1 d . . .
H10 H 0.239(3) -0.064(2) -0.0431(13) 0.061(9) Uiso 1 1 d . . .
H11 H 0.273(2) 0.0505(19) 0.0337(12) 0.042(7) Uiso 1 1 d . . .
H12 H 0.066(6) -0.222(5) 0.236(4) 0.12(3) Uiso 0.75 1 d P . .
H13 H 0.018(6) -0.221(4) 0.288(3) 0.085(18) Uiso 0.75 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 1.9669(18) . ?
Pd1 N4 2.0361(18) . ?
Pd1 N1 2.0438(18) . ?
Pd1 Cl1 2.3359(6) . ?
O1 C11 1.212(3) . ?
N1 C9 1.338(3) . ?
N1 C1 1.395(3) . ?
N2 C10 1.282(3) . ?
N2 N3 1.344(3) . ?
N3 C11 1.378(3) . ?
N4 C16 1.346(3) . ?
N4 C12 1.349(3) . ?
N5 C17 1.122(6) . ?
C1 C2 1.403(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.370(3) . ?
C2 H1 0.89(2) . ?
C3 C4 1.403(4) . ?
C3 H2 0.90(2) . ?
C4 C5 1.358(4) . ?
C4 H3 0.91(3) . ?
C5 C6 1.418(3) . ?
C5 H4 0.90(3) . ?
C6 C7 1.412(3) . ?
C7 C8 1.355(3) . ?
C7 H5 0.93(3) . ?
C8 C9 1.417(3) . ?
C8 H6 0.93(3) . ?
C9 C10 1.459(3) . ?
C10 H7 0.98(3) . ?
C11 C12 1.498(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.379(4) . ?
C13 H8 0.90(3) . ?
C14 C15 1.376(4) . ?
C14 H9 0.92(3) . ?
C15 C16 1.377(4) . ?
C15 H10 0.92(3) . ?
C16 H11 0.93(3) . ?
C17 C18 1.432(7) . ?
C18 H12 0.86(7) . ?
C18 H13 0.90(6) . ?

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
N3 Pd1 N4 81.09(8) . . ?
N3 Pd1 N1 90.86(7) . . ?
N4 Pd1 N1 171.20(7) . . ?
N3 Pd1 Cl1 168.85(6) . . ?
N4 Pd1 Cl1 93.29(6) . . ?
N1 Pd1 Cl1 95.23(5) . . ?
C9 N1 C1 118.12(18) . . ?
C9 N1 Pd1 117.72(14) . . ?
C1 N1 Pd1 123.66(13) . . ?
C10 N2 N3 120.16(19) . . ?
N2 N3 C11 114.12(18) . . ?
N2 N3 Pd1 126.80(15) . . ?
C11 N3 Pd1 117.35(16) . . ?
C16 N4 C12 119.1(2) . . ?
C16 N4 Pd1 127.65(17) . . ?
C12 N4 Pd1 113.08(16) . . ?
N1 C1 C2 120.1(2) . . ?
N1 C1 C6 120.56(19) . . ?
C2 C1 C6 119.2(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H1 120.1(15) . . ?
C1 C2 H1 119.9(15) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H2 117.1(16) . . ?
C4 C3 H2 121.2(15) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H3 121(2) . . ?
C3 C4 H3 120(2) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H4 122.1(16) . . ?
C6 C5 H4 117.3(16) . . ?
C1 C6 C7 118.82(19) . . ?
C1 C6 C5 119.3(2) . . ?
C7 C6 C5 121.8(2) . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H5 120.1(15) . . ?
C6 C7 H5 120.7(15) . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H6 122.0(16) . . ?
C9 C8 H6 118.0(16) . . ?
N1 C9 C8 121.8(2) . . ?
N1 C9 C10 122.6(2) . . ?
C8 C9 C10 115.3(2) . . ?
N2 C10 C9 131.6(2) . . ?
N2 C10 H7 113.8(16) . . ?
C9 C10 H7 114.4(16) . . ?
O1 C11 N3 126.6(2) . . ?
O1 C11 C12 122.0(2) . . ?
N3 C11 C12 111.3(2) . . ?
N4 C12 C13 121.4(2) . . ?
N4 C12 C11 116.5(2) . . ?
C13 C12 C11 122.1(2) . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H8 118.7(18) . . ?
C14 C13 H8 122.1(18) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H9 123(2) . . ?
C13 C14 H9 118(2) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H10 122.6(19) . . ?
C16 C15 H10 118.3(19) . . ?
N4 C16 C15 121.8(3) . . ?
N4 C16 H11 117.2(16) . . ?
C15 C16 H11 120.9(16) . . ?
N5 C17 C18 180.000(1) . . ?
C17 C18 H12 112(4) . . ?
C17 C18 H13 111(3) . . ?
H12 C18 H13 90(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
N3 Pd1 N1 C9 -32.90(16) . . . . ?
N4 Pd1 N1 C9 -56.7(5) . . . . ?
Cl1 Pd1 N1 C9 137.74(15) . . . . ?
N3 Pd1 N1 C1 155.40(16) . . . . ?
N4 Pd1 N1 C1 131.6(4) . . . . ?
Cl1 Pd1 N1 C1 -33.95(16) . . . . ?
C10 N2 N3 C11 -172.0(2) . . . . ?
C10 N2 N3 Pd1 -7.6(3) . . . . ?
N4 Pd1 N3 N2 -158.2(2) . . . . ?
N1 Pd1 N3 N2 25.39(19) . . . . ?
Cl1 Pd1 N3 N2 -97.8(3) . . . . ?
N4 Pd1 N3 C11 5.82(17) . . . . ?
N1 Pd1 N3 C11 -170.59(18) . . . . ?
Cl1 Pd1 N3 C11 66.2(4) . . . . ?
N3 Pd1 N4 C16 178.0(2) . . . . ?
N1 Pd1 N4 C16 -157.9(4) . . . . ?
Cl1 Pd1 N4 C16 7.7(2) . . . . ?
N3 Pd1 N4 C12 -7.39(16) . . . . ?
N1 Pd1 N4 C12 16.7(5) . . . . ?
Cl1 Pd1 N4 C12 -177.70(15) . . . . ?
C9 N1 C1 C2 162.3(2) . . . . ?
Pd1 N1 C1 C2 -26.1(3) . . . . ?
C9 N1 C1 C6 -12.9(3) . . . . ?
Pd1 N1 C1 C6 158.80(15) . . . . ?
N1 C1 C2 C3 -177.1(2) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
N1 C1 C6 C7 3.7(3) . . . . ?
C2 C1 C6 C7 -171.5(2) . . . . ?
N1 C1 C6 C5 -179.5(2) . . . . ?
C2 C1 C6 C5 5.3(3) . . . . ?
C4 C5 C6 C1 -4.7(4) . . . . ?
C4 C5 C6 C7 172.0(2) . . . . ?
C1 C6 C7 C8 5.8(3) . . . . ?
C5 C6 C7 C8 -170.9(2) . . . . ?
C6 C7 C8 C9 -6.1(4) . . . . ?
C1 N1 C9 C8 12.8(3) . . . . ?
Pd1 N1 C9 C8 -159.40(17) . . . . ?
C1 N1 C9 C10 -161.0(2) . . . . ?
Pd1 N1 C9 C10 26.9(3) . . . . ?
C7 C8 C9 N1 -3.4(3) . . . . ?
C7 C8 C9 C10 170.8(2) . . . . ?
N3 N2 C10 C9 -12.8(4) . . . . ?
N1 C9 C10 N2 0.9(4) . . . . ?
C8 C9 C10 N2 -173.2(3) . . . . ?
N2 N3 C11 O1 -14.4(4) . . . . ?
Pd1 N3 C11 O1 179.6(2) . . . . ?
N2 N3 C11 C12 162.8(2) . . . . ?
Pd1 N3 C11 C12 -3.2(3) . . . . ?
C16 N4 C12 C13 0.8(4) . . . . ?
Pd1 N4 C12 C13 -174.31(19) . . . . ?
C16 N4 C12 C11 -177.0(2) . . . . ?
Pd1 N4 C12 C11 7.8(3) . . . . ?
O1 C11 C12 N4 174.0(2) . . . . ?
N3 C11 C12 N4 -3.3(3) . . . . ?
O1 C11 C12 C13 -3.8(4) . . . . ?
N3 C11 C12 C13 178.9(2) . . . . ?
N4 C12 C13 C14 0.1(4) . . . . ?
C11 C12 C13 C14 177.8(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C12 N4 C16 C15 -0.9(4) . . . . ?
Pd1 N4 C16 C15 173.40(19) . . . . ?
C14 C15 C16 N4 0.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.064

#==END
####################################################################### 
# 
# 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_comp1DM
_database_code_depnum_ccdc_archive 'CCDC 1406106'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C16.5 H12 Cl2 N4 O Pd'
_chemical_formula_sum            'C16.5 H12 Cl2 N4 O Pd'
_chemical_formula_weight         459.61

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'
O O 0.0106 0.0060 '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   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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                   22.4138(4)
_cell_length_b                   9.6592(2)
_cell_length_c                   17.3560(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.589(1)
_cell_angle_gamma                90.00
_cell_volume                     3299.42(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    16745
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            16821
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3761
_reflns_number_gt                3593
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for win'
_computing_publication_material  SHELXL97

_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)+(0.0259P)²+3.2335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3761
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.152119(6) 0.205422(14) 0.478994(8) 0.03206(5) Uani 1 1 d . . .
Cl1 Cl 0.14944(3) 0.06811(5) 0.36637(3) 0.04489(11) Uani 1 1 d . . .
Cl2 Cl -0.00032(4) 0.40529(12) 0.16681(6) 0.1009(3) Uani 1 1 d . . .
O1 O 0.19264(9) 0.55496(18) 0.62406(11) 0.0639(5) Uani 1 1 d . . .
N1 N 0.12343(8) 0.05167(16) 0.53480(9) 0.0361(3) Uani 1 1 d . . .
N2 N 0.19467(9) 0.2852(2) 0.66297(11) 0.0483(4) Uani 1 1 d . . .
N3 N 0.17238(8) 0.32623(18) 0.57973(10) 0.0410(4) Uani 1 1 d . . .
N4 N 0.17348(7) 0.38343(17) 0.43385(10) 0.0368(3) Uani 1 1 d . . .
C1 C 0.07594(9) -0.04925(19) 0.48640(12) 0.0371(4) Uani 1 1 d . . .
C2 C 0.02875(10) -0.0265(2) 0.39760(13) 0.0426(4) Uani 1 1 d . . .
C3 C -0.01834(11) -0.1246(3) 0.35020(16) 0.0524(5) Uani 1 1 d . . .
C4 C -0.02054(14) -0.2506(3) 0.3892(2) 0.0620(6) Uani 1 1 d . . .
C5 C 0.02335(14) -0.2742(3) 0.4747(2) 0.0608(6) Uani 1 1 d . . .
C6 C 0.07192(11) -0.1739(2) 0.52691(15) 0.0466(5) Uani 1 1 d . . .
C7 C 0.11549(14) -0.1897(3) 0.61785(17) 0.0545(6) Uani 1 1 d . . .
C8 C 0.15517(12) -0.0837(3) 0.66474(14) 0.0513(5) Uani 1 1 d . . .
C9 C 0.15708(10) 0.0398(2) 0.62233(12) 0.0415(4) Uani 1 1 d . . .
C10 C 0.19231(11) 0.1564(3) 0.68002(13) 0.0494(5) Uani 1 1 d . . .
C11 C 0.18097(10) 0.4649(2) 0.56973(13) 0.0451(4) Uani 1 1 d . . .
C12 C 0.17709(9) 0.4947(2) 0.48295(13) 0.0427(4) Uani 1 1 d . . .
C13 C 0.18041(12) 0.6272(2) 0.45619(18) 0.0558(5) Uani 1 1 d . . .
C14 C 0.18136(13) 0.6472(3) 0.37811(19) 0.0612(6) Uani 1 1 d . . .
C15 C 0.17952(12) 0.5333(3) 0.32922(16) 0.0548(5) Uani 1 1 d . . .
C16 C 0.17524(10) 0.4028(2) 0.35860(13) 0.0432(4) Uani 1 1 d . . .
C17 C 0.0000 0.3066(4) 0.2500 0.0592(8) Uani 1 2 d S . .
H1 H 0.0281(11) 0.055(2) 0.3727(15) 0.044(6) Uiso 1 1 d . . .
H2 H -0.0516(13) -0.109(2) 0.2911(17) 0.054(7) Uiso 1 1 d . . .
H3 H -0.0524(15) -0.317(3) 0.357(2) 0.070(8) Uiso 1 1 d . . .
H4 H 0.0259(15) -0.351(3) 0.503(2) 0.076(9) Uiso 1 1 d . . .
H5 H 0.1146(14) -0.267(3) 0.6437(19) 0.062(8) Uiso 1 1 d . . .
H6 H 0.1848(12) -0.088(3) 0.7246(17) 0.055(7) Uiso 1 1 d . . .
H7 H 0.2115(13) 0.133(3) 0.7362(17) 0.055(7) Uiso 1 1 d . . .
H8 H 0.1829(17) 0.697(3) 0.491(2) 0.080(10) Uiso 1 1 d . . .
H9 H 0.1833(16) 0.734(3) 0.359(2) 0.078(9) Uiso 1 1 d . . .
H10 H 0.1805(15) 0.538(3) 0.277(2) 0.076(9) Uiso 1 1 d . . .
H11 H 0.1739(11) 0.325(2) 0.3289(15) 0.038(5) Uiso 1 1 d . . .
H12 H 0.0441(14) 0.249(3) 0.2781(19) 0.069(8) 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 N3 1.9660(15) . ?
Pd1 N1 2.0379(16) . ?
Pd1 N4 2.0393(16) . ?
Pd1 Cl1 2.3391(5) . ?
Cl2 C17 1.727(2) . ?
O1 C11 1.216(2) . ?
N1 C9 1.339(2) . ?
N1 C1 1.390(2) . ?
N2 C10 1.285(3) . ?
N2 N3 1.343(2) . ?
N3 C11 1.376(3) . ?
N4 C16 1.338(2) . ?
N4 C12 1.350(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.363(3) . ?
C2 H1 0.89(2) . ?
C3 C4 1.405(4) . ?
C3 H2 0.95(2) . ?
C4 C5 1.352(4) . ?
C4 H3 0.93(3) . ?
C5 C6 1.415(4) . ?
C5 H4 0.88(3) . ?
C6 C7 1.412(3) . ?
C7 C8 1.345(4) . ?
C7 H5 0.87(3) . ?
C8 C9 1.413(3) . ?
C8 H6 0.93(3) . ?
C9 C10 1.462(3) . ?
C10 H7 0.88(3) . ?
C11 C12 1.494(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.379(4) . ?
C13 H8 0.89(3) . ?
C14 C15 1.378(4) . ?
C14 H9 0.91(3) . ?
C15 C16 1.380(3) . ?
C15 H10 0.92(3) . ?
C16 H11 0.91(2) . ?
C17 Cl2 1.727(2) 2 ?
C17 H12 1.03(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
N3 Pd1 N1 90.06(7) . . ?
N3 Pd1 N4 81.06(7) . . ?
N1 Pd1 N4 169.28(6) . . ?
N3 Pd1 Cl1 169.24(5) . . ?
N1 Pd1 Cl1 95.52(4) . . ?
N4 Pd1 Cl1 94.23(4) . . ?
C9 N1 C1 118.57(17) . . ?
C9 N1 Pd1 117.83(14) . . ?
C1 N1 Pd1 123.25(11) . . ?
C10 N2 N3 119.89(17) . . ?
N2 N3 C11 114.89(16) . . ?
N2 N3 Pd1 126.17(14) . . ?
C11 N3 Pd1 116.88(13) . . ?
C16 N4 C12 118.96(18) . . ?
C16 N4 Pd1 127.92(14) . . ?
C12 N4 Pd1 112.50(13) . . ?
N1 C1 C2 120.59(17) . . ?
N1 C1 C6 120.49(17) . . ?
C2 C1 C6 118.84(19) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H1 119.3(15) . . ?
C1 C2 H1 119.8(15) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H2 121.6(15) . . ?
C4 C3 H2 117.9(15) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H3 119.7(18) . . ?
C3 C4 H3 120.3(18) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H4 125(2) . . ?
C6 C5 H4 113(2) . . ?
C7 C6 C5 123.4(2) . . ?
C7 C6 C1 118.1(2) . . ?
C5 C6 C1 118.4(2) . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H5 120.6(19) . . ?
C6 C7 H5 119.5(19) . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H6 123.6(16) . . ?
C9 C8 H6 116.0(16) . . ?
N1 C9 C8 121.5(2) . . ?
N1 C9 C10 122.52(19) . . ?
C8 C9 C10 115.76(18) . . ?
N2 C10 C9 130.99(18) . . ?
N2 C10 H7 116.4(17) . . ?
C9 C10 H7 112.3(17) . . ?
O1 C11 N3 126.1(2) . . ?
O1 C11 C12 122.1(2) . . ?
N3 C11 C12 111.76(16) . . ?
N4 C12 C13 121.6(2) . . ?
N4 C12 C11 116.10(18) . . ?
C13 C12 C11 122.2(2) . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H8 118(2) . . ?
C14 C13 H8 122(2) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H9 120(2) . . ?
C13 C14 H9 121(2) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H10 124.0(19) . . ?
C16 C15 H10 116.7(19) . . ?
N4 C16 C15 121.8(2) . . ?
N4 C16 H11 115.4(14) . . ?
C15 C16 H11 122.7(14) . . ?
Cl2 C17 Cl2 113.0(2) . 2 ?
Cl2 C17 H12 108.2(16) . . ?
Cl2 C17 H12 106.4(16) 2 . ?

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
N3 Pd1 N1 C9 -35.08(14) . . . . ?
N4 Pd1 N1 C9 -68.9(4) . . . . ?
Cl1 Pd1 N1 C9 135.70(13) . . . . ?
N3 Pd1 N1 C1 151.81(14) . . . . ?
N4 Pd1 N1 C1 118.0(3) . . . . ?
Cl1 Pd1 N1 C1 -37.41(13) . . . . ?
C10 N2 N3 C11 -176.36(19) . . . . ?
C10 N2 N3 Pd1 -13.3(3) . . . . ?
N1 Pd1 N3 N2 31.61(17) . . . . ?
N4 Pd1 N3 N2 -154.41(17) . . . . ?
Cl1 Pd1 N3 N2 -89.7(3) . . . . ?
N1 Pd1 N3 C11 -165.63(15) . . . . ?
N4 Pd1 N3 C11 8.35(14) . . . . ?
Cl1 Pd1 N3 C11 73.0(3) . . . . ?
N3 Pd1 N4 C16 177.33(17) . . . . ?
N1 Pd1 N4 C16 -148.3(3) . . . . ?
Cl1 Pd1 N4 C16 7.08(16) . . . . ?
N3 Pd1 N4 C12 -11.84(13) . . . . ?
N1 Pd1 N4 C12 22.5(4) . . . . ?
Cl1 Pd1 N4 C12 177.90(12) . . . . ?
C9 N1 C1 C2 165.55(17) . . . . ?
Pd1 N1 C1 C2 -21.4(2) . . . . ?
C9 N1 C1 C6 -11.1(2) . . . . ?
Pd1 N1 C1 C6 161.92(14) . . . . ?
N1 C1 C2 C3 -179.31(19) . . . . ?
C6 C1 C2 C3 -2.6(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 175.3(2) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
N1 C1 C6 C7 2.4(3) . . . . ?
C2 C1 C6 C7 -174.32(19) . . . . ?
N1 C1 C6 C5 -179.23(19) . . . . ?
C2 C1 C6 C5 4.0(3) . . . . ?
C5 C6 C7 C8 -172.8(2) . . . . ?
C1 C6 C7 C8 5.4(3) . . . . ?
C6 C7 C8 C9 -4.6(3) . . . . ?
C1 N1 C9 C8 12.2(3) . . . . ?
Pd1 N1 C9 C8 -161.22(15) . . . . ?
C1 N1 C9 C10 -161.71(17) . . . . ?
Pd1 N1 C9 C10 24.9(2) . . . . ?
C7 C8 C9 N1 -4.5(3) . . . . ?
C7 C8 C9 C10 169.9(2) . . . . ?
N3 N2 C10 C9 -13.2(4) . . . . ?
N1 C9 C10 N2 5.6(4) . . . . ?
C8 C9 C10 N2 -168.7(2) . . . . ?
N2 N3 C11 O1 -16.5(3) . . . . ?
Pd1 N3 C11 O1 178.77(17) . . . . ?
N2 N3 C11 C12 161.16(16) . . . . ?
Pd1 N3 C11 C12 -3.5(2) . . . . ?
C16 N4 C12 C13 2.0(3) . . . . ?
Pd1 N4 C12 C13 -169.71(16) . . . . ?
C16 N4 C12 C11 -174.84(16) . . . . ?
Pd1 N4 C12 C11 13.4(2) . . . . ?
O1 C11 C12 N4 170.91(19) . . . . ?
N3 C11 C12 N4 -6.9(2) . . . . ?
O1 C11 C12 C13 -5.9(3) . . . . ?
N3 C11 C12 C13 176.27(19) . . . . ?
N4 C12 C13 C14 -1.2(3) . . . . ?
C11 C12 C13 C14 175.4(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C12 N4 C16 C15 -1.1(3) . . . . ?
Pd1 N4 C16 C15 169.23(15) . . . . ?
C14 C15 C16 N4 -0.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.049

#==END

####################################################################### 
# 
# 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_comp2
_database_code_depnum_ccdc_archive 'CCDC 1406107'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Cl2 N4 O Pd, 0.5(C2 H3 N), H2 O'
_chemical_formula_sum            'C17 H15.5 Cl2 N4.5 O2 Pd'
_chemical_formula_weight         492.14

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   27.991(6)
_cell_length_b                   7.563(2)
_cell_length_c                   17.189(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.354(15)
_cell_angle_gamma                90
_cell_volume                     3623.0(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    4889
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.346
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17328
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4140
_reflns_number_gt                3845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        'CrystalStructure (Rigaku, 2000)'
_computing_structure_solution    'SIR2008 (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for win'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+12.2885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4140
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.38380(2) 0.23608(3) 0.03015(2) 0.02243(10) Uani 1 1 d . . . . .
Cl2 Cl 0.37287(3) 0.16088(14) 0.15780(5) 0.0358(2) Uani 1 1 d . . . . .
Cl1 Cl 0.45650(3) 0.34506(15) 0.08173(5) 0.0427(2) Uani 1 1 d . . . . .
O1 O 0.28206(8) 0.1541(3) -0.15610(13) 0.0288(5) Uani 1 1 d . . . . .
O2 O 0.30327(8) 0.5033(3) 0.12971(12) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.19910(9) -0.1105(4) 0.02375(15) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.28053(8) 0.0632(3) -0.01014(15) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.32035(8) 0.1515(3) -0.02997(14) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.39523(9) 0.3148(4) -0.07885(15) 0.0221(5) Uani 1 1 d . . . . .
N5 N 0.4817(4) -0.1735(14) 0.1792(6) 0.081(3) Uani 0.5 1 d . . P . .
C1 C 0.15776(11) -0.1990(4) 0.03757(19) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.12159(12) -0.2245(5) -0.0233(2) 0.0302(7) Uani 1 1 d . . . . .
H2 H 0.1254 -0.1833 -0.0745 0.036 Uiso 1 1 calc R U . . .
C3 C 0.08024(12) -0.3108(5) -0.0072(2) 0.0363(8) Uani 1 1 d . . . . .
H3 H 0.0553 -0.3288 -0.0478 0.044 Uiso 1 1 calc R U . . .
C4 C 0.07453(12) -0.3721(5) 0.0681(2) 0.0357(8) Uani 1 1 d . . . . .
H4 H 0.0457 -0.4306 0.0779 0.043 Uiso 1 1 calc R U . . .
C5 C 0.10958(12) -0.3493(5) 0.1277(2) 0.0316(7) Uani 1 1 d . . . . .
H5 H 0.1052 -0.3918 0.1785 0.038 Uiso 1 1 calc R U . . .
C6 C 0.15274(11) -0.2613(4) 0.1132(2) 0.0242(7) Uani 1 1 d . . . . .
C7 C 0.19079(12) -0.2327(4) 0.17232(19) 0.0267(7) Uani 1 1 d . . . . .
H7 H 0.1882 -0.2749 0.2238 0.032 Uiso 1 1 calc R U . . .
C8 C 0.23114(11) -0.1446(5) 0.15522(18) 0.0268(7) Uani 1 1 d . . . . .
H8 H 0.2565 -0.1252 0.1950 0.032 Uiso 1 1 calc R U . . .
C9 C 0.23517(10) -0.0827(4) 0.07916(17) 0.0221(6) Uani 1 1 d . . . . .
C10 C 0.27775(11) 0.0119(4) 0.06008(18) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.3032 0.0354 0.0993 0.030 Uiso 1 1 calc R U . . .
C11 C 0.31647(10) 0.1896(4) -0.10804(18) 0.0217(6) Uani 1 1 d . . . . .
C12 C 0.35917(11) 0.2806(4) -0.13448(19) 0.0222(6) Uani 1 1 d . . . . .
C13 C 0.36148(12) 0.3257(5) -0.21169(19) 0.0279(7) Uani 1 1 d . . . . .
H13 H 0.3354 0.3007 -0.2494 0.033 Uiso 1 1 calc R U . . .
C14 C 0.40222(13) 0.4078(5) -0.2336(2) 0.0346(8) Uani 1 1 d . . . . .
H14 H 0.4047 0.4403 -0.2865 0.041 Uiso 1 1 calc R U . . .
C15 C 0.43914(13) 0.4412(5) -0.1767(2) 0.0357(8) Uani 1 1 d . . . . .
H15 H 0.4677 0.4967 -0.1902 0.043 Uiso 1 1 calc R U . . .
C16 C 0.43464(12) 0.3939(5) -0.1002(2) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.4603 0.4184 -0.0616 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5000 0.1167(11) 0.2500 0.0577(17) Uani 1 2 d S T P . .
C18 C 0.4903(3) -0.0442(13) 0.2141(5) 0.0456(19) Uani 0.5 1 d . . P . .
H1 H 0.2020(13) -0.072(5) -0.020(2) 0.024(9) 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 N4 2.020(3) . ?
Pd1 N3 2.071(2) . ?
Pd1 Cl1 2.2955(10) . ?
Pd1 Cl2 2.3145(11) . ?
O1 C11 1.238(4) . ?
N1 C9 1.338(4) . ?
N1 C1 1.376(4) . ?
N1 H1 0.82(4) . ?
N2 C10 1.277(4) . ?
N2 N3 1.370(3) . ?
N3 C11 1.367(4) . ?
N4 C16 1.336(4) . ?
N4 C12 1.349(4) . ?
N5 C18 1.160(13) . ?
C1 C2 1.399(5) . ?
C1 C6 1.402(5) . ?
C2 C3 1.379(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(5) . ?
C7 C8 1.367(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.454(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.487(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.380(11) 2_655 ?
C17 C18 1.380(12) . ?
C18 C18 1.302(16) 2_655 ?

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
N4 Pd1 N3 80.26(10) . . ?
N4 Pd1 Cl1 92.35(8) . . ?
N3 Pd1 Cl1 172.60(7) . . ?
N4 Pd1 Cl2 176.65(8) . . ?
N3 Pd1 Cl2 102.36(7) . . ?
Cl1 Pd1 Cl2 85.00(4) . . ?
C9 N1 C1 123.0(3) . . ?
C9 N1 H1 118(3) . . ?
C1 N1 H1 119(3) . . ?
C10 N2 N3 120.4(3) . . ?
C11 N3 N2 110.8(2) . . ?
C11 N3 Pd1 114.25(19) . . ?
N2 N3 Pd1 134.95(19) . . ?
C16 N4 C12 118.2(3) . . ?
C16 N4 Pd1 126.4(2) . . ?
C12 N4 Pd1 115.3(2) . . ?
N1 C1 C2 120.0(3) . . ?
N1 C1 C6 118.8(3) . . ?
C2 C1 C6 121.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 118.6(3) . . ?
C1 C6 C5 118.7(3) . . ?
C7 C6 C5 122.7(3) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N1 C9 C8 119.3(3) . . ?
N1 C9 C10 119.8(3) . . ?
C8 C9 C10 120.9(3) . . ?
N2 C10 C9 119.1(3) . . ?
N2 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
O1 C11 N3 126.5(3) . . ?
O1 C11 C12 119.6(3) . . ?
N3 C11 C12 113.9(3) . . ?
N4 C12 C13 122.4(3) . . ?
N4 C12 C11 116.2(3) . . ?
C13 C12 C11 121.4(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N4 C16 C15 121.9(3) . . ?
N4 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C18 56.3(7) 2_655 . ?
N5 C18 C18 122.6(6) . 2_655 ?
N5 C18 C17 175.4(9) . . ?
C18 C18 C17 61.9(4) 2_655 . ?

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
C10 N2 N3 C11 178.3(3) . . . . ?
C10 N2 N3 Pd1 -1.0(4) . . . . ?
C9 N1 C1 C2 -179.5(3) . . . . ?
C9 N1 C1 C6 0.8(4) . . . . ?
N1 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
N1 C1 C6 C7 -0.8(4) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 180.0(3) . . . . ?
C1 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C1 N1 C9 C8 -0.4(5) . . . . ?
C1 N1 C9 C10 180.0(3) . . . . ?
C7 C8 C9 N1 0.2(5) . . . . ?
C7 C8 C9 C10 179.7(3) . . . . ?
N3 N2 C10 C9 -179.5(3) . . . . ?
N1 C9 C10 N2 -1.8(5) . . . . ?
C8 C9 C10 N2 178.6(3) . . . . ?
N2 N3 C11 O1 1.1(4) . . . . ?
Pd1 N3 C11 O1 -179.5(3) . . . . ?
N2 N3 C11 C12 -178.1(2) . . . . ?
Pd1 N3 C11 C12 1.3(3) . . . . ?
C16 N4 C12 C13 -0.6(5) . . . . ?
Pd1 N4 C12 C13 -179.9(3) . . . . ?
C16 N4 C12 C11 178.9(3) . . . . ?
Pd1 N4 C12 C11 -0.3(3) . . . . ?
O1 C11 C12 N4 -180.0(3) . . . . ?
N3 C11 C12 N4 -0.7(4) . . . . ?
O1 C11 C12 C13 -0.4(5) . . . . ?
N3 C11 C12 C13 178.9(3) . . . . ?
N4 C12 C13 C14 0.5(5) . . . . ?
C11 C12 C13 C14 -179.0(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C12 N4 C16 C15 0.2(5) . . . . ?
Pd1 N4 C16 C15 179.3(3) . . . . ?
C14 C15 C16 N4 0.3(6) . . . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_comp3
_database_code_depnum_ccdc_archive 'CCDC 1406108'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C54 H45 Cl7 N4 O P2 Pd Ru'
_chemical_formula_sum            'C54 H45 Cl7 N4 O P2 Pd Ru'
_chemical_formula_weight         1283.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 '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'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.7286(5)
_cell_length_b                   15.3170(8)
_cell_length_c                   17.1968(9)
_cell_angle_alpha                93.998(2)
_cell_angle_beta                 101.667(1)
_cell_angle_gamma                91.621(2)
_cell_volume                     2758.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    23969
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.64

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7458
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            29074
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.49
_reflns_number_total             12577
_reflns_number_gt                8178
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for win'
_computing_publication_material  SHELXL97

_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)+(0.0572P)²+2.8393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12577
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.49932(4) -0.06364(3) 0.28251(2) 0.03448(13) Uani 1 1 d . . .
Ru1 Ru 0.64186(4) 0.23337(3) 0.23904(2) 0.03022(12) Uani 1 1 d . . .
Cl1 Cl 0.44371(13) 0.27093(10) 0.27638(9) 0.0444(4) Uani 1 1 d . . .
Cl2 Cl 0.80875(14) 0.16555(10) 0.18447(9) 0.0470(4) Uani 1 1 d . . .
Cl3 Cl 0.37755(16) -0.18043(10) 0.30962(9) 0.0522(4) Uani 1 1 d . . .
Cl4 Cl 0.0629(2) 0.10925(19) 0.04873(15) 0.1072(8) Uani 1 1 d . . .
Cl5 Cl 0.1790(3) 0.0832(2) 0.21083(16) 0.1164(9) Uani 1 1 d . . .
Cl6 Cl -0.1959(5) -0.1074(4) 0.2411(3) 0.234(2) Uani 1 1 d . . .
Cl7 Cl 0.0455(6) -0.1307(6) 0.2322(6) 0.409(6) Uani 1 1 d . . .
P1 P 0.79291(13) 0.30983(9) 0.33746(8) 0.0338(3) Uani 1 1 d . . .
P2 P 0.60989(13) 0.34335(9) 0.15035(8) 0.0319(3) Uani 1 1 d . . .
O1 O 0.5232(4) 0.1437(2) 0.1531(2) 0.0400(9) Uani 1 1 d . . .
N1 N 0.6092(4) -0.0441(3) 0.3941(3) 0.0339(10) Uani 1 1 d . . .
N2 N 0.6188(4) 0.1201(3) 0.3024(2) 0.0320(10) Uani 1 1 d . . .
N3 N 0.5635(4) 0.0493(3) 0.2526(2) 0.0339(10) Uani 1 1 d . . .
N4 N 0.4082(4) -0.0719(3) 0.1663(3) 0.0389(11) Uani 1 1 d . . .
C1 C 0.6375(5) -0.1117(4) 0.4429(3) 0.0379(13) Uani 1 1 d . . .
C2 C 0.6455(6) -0.1969(4) 0.4097(4) 0.0451(15) Uani 1 1 d . . .
H2 H 0.6324 -0.2077 0.3547 0.054 Uiso 1 1 calc R . .
C3 C 0.6723(6) -0.2643(4) 0.4572(4) 0.0569(18) Uani 1 1 d . . .
H3 H 0.6809 -0.3201 0.4345 0.068 Uiso 1 1 calc R . .
C4 C 0.6871(7) -0.2502(4) 0.5400(4) 0.0590(18) Uani 1 1 d . . .
H4 H 0.6983 -0.2974 0.5716 0.071 Uiso 1 1 calc R . .
C5 C 0.6851(6) -0.1679(4) 0.5742(4) 0.0505(16) Uani 1 1 d . . .
H5 H 0.6976 -0.1588 0.6293 0.061 Uiso 1 1 calc R . .
C6 C 0.6643(5) -0.0964(4) 0.5271(3) 0.0376(13) Uani 1 1 d . . .
C7 C 0.6777(5) -0.0069(4) 0.5587(3) 0.0401(14) Uani 1 1 d . . .
H7 H 0.6938 0.0063 0.6135 0.048 Uiso 1 1 calc R . .
C8 C 0.6671(5) 0.0584(4) 0.5093(3) 0.0389(13) Uani 1 1 d . . .
H8 H 0.6824 0.1162 0.5302 0.047 Uiso 1 1 calc R . .
C9 C 0.6329(5) 0.0394(3) 0.4258(3) 0.0323(12) Uani 1 1 d . . .
C10 C 0.6372(5) 0.1131(3) 0.3792(3) 0.0339(12) Uani 1 1 d . . .
H10 H 0.6569 0.1663 0.4094 0.041 Uiso 1 1 calc R . .
C11 C 0.5127(5) 0.0701(4) 0.1790(3) 0.0337(12) Uani 1 1 d . . .
C12 C 0.4320(5) -0.0008(4) 0.1288(3) 0.0376(13) Uani 1 1 d . . .
C13 C 0.3779(6) 0.0067(4) 0.0497(3) 0.0449(15) Uani 1 1 d . . .
H13 H 0.3925 0.0574 0.0254 0.054 Uiso 1 1 calc R . .
C14 C 0.3023(6) -0.0615(4) 0.0071(4) 0.0534(17) Uani 1 1 d . . .
H14 H 0.2660 -0.0581 -0.0464 0.064 Uiso 1 1 calc R . .
C15 C 0.2815(7) -0.1348(5) 0.0453(4) 0.0580(18) Uani 1 1 d . . .
H15 H 0.2322 -0.1822 0.0173 0.070 Uiso 1 1 calc R . .
C16 C 0.3342(6) -0.1380(4) 0.1255(4) 0.0522(16) Uani 1 1 d . . .
H16 H 0.3176 -0.1871 0.1513 0.063 Uiso 1 1 calc R . .
C17 C 0.8883(5) 0.2374(4) 0.4082(3) 0.0422(14) Uani 1 1 d . . .
C18 C 0.9261(6) 0.1581(4) 0.3811(4) 0.0534(17) Uani 1 1 d . . .
H18 H 0.9048 0.1405 0.3270 0.064 Uiso 1 1 calc R . .
C19 C 0.9960(6) 0.1037(5) 0.4338(5) 0.066(2) Uani 1 1 d . . .
H19 H 1.0220 0.0504 0.4146 0.079 Uiso 1 1 calc R . .
C20 C 1.0263(7) 0.1280(6) 0.5131(5) 0.075(2) Uani 1 1 d . . .
H20 H 1.0712 0.0910 0.5482 0.090 Uiso 1 1 calc R . .
C21 C 0.9904(8) 0.2071(6) 0.5409(5) 0.077(2) Uani 1 1 d . . .
H21 H 1.0134 0.2242 0.5950 0.092 Uiso 1 1 calc R . .
C22 C 0.9201(7) 0.2627(5) 0.4897(4) 0.064(2) Uani 1 1 d . . .
H22 H 0.8946 0.3158 0.5095 0.077 Uiso 1 1 calc R . .
C23 C 0.7463(5) 0.3895(4) 0.4116(3) 0.0392(13) Uani 1 1 d . . .
C24 C 0.6410(6) 0.3673(4) 0.4416(3) 0.0480(15) Uani 1 1 d . . .
H24 H 0.5884 0.3192 0.4184 0.058 Uiso 1 1 calc R . .
C25 C 0.6135(7) 0.4163(5) 0.5058(4) 0.063(2) Uani 1 1 d . . .
H25 H 0.5421 0.4006 0.5255 0.075 Uiso 1 1 calc R . .
C26 C 0.6892(7) 0.4880(5) 0.5414(4) 0.066(2) Uani 1 1 d . . .
H26 H 0.6695 0.5205 0.5847 0.080 Uiso 1 1 calc R . .
C27 C 0.7942(7) 0.5104(4) 0.5120(4) 0.0583(18) Uani 1 1 d . . .
H27 H 0.8460 0.5587 0.5357 0.070 Uiso 1 1 calc R . .
C28 C 0.8243(6) 0.4624(4) 0.4477(4) 0.0485(16) Uani 1 1 d . . .
H28 H 0.8960 0.4783 0.4285 0.058 Uiso 1 1 calc R . .
C29 C 0.9211(5) 0.3712(4) 0.3042(3) 0.0392(13) Uani 1 1 d . . .
C30 C 0.9042(6) 0.4550(4) 0.2817(4) 0.0545(17) Uani 1 1 d . . .
H30 H 0.8293 0.4825 0.2857 0.065 Uiso 1 1 calc R . .
C31 C 0.9989(7) 0.4992(5) 0.2529(5) 0.072(2) Uani 1 1 d . . .
H31 H 0.9868 0.5562 0.2383 0.087 Uiso 1 1 calc R . .
C32 C 1.1110(7) 0.4592(6) 0.2457(5) 0.076(2) Uani 1 1 d . . .
H32 H 1.1737 0.4888 0.2263 0.091 Uiso 1 1 calc R . .
C33 C 1.1279(6) 0.3742(6) 0.2680(4) 0.064(2) Uani 1 1 d . . .
H33 H 1.2020 0.3463 0.2628 0.077 Uiso 1 1 calc R . .
C34 C 1.0352(6) 0.3311(4) 0.2977(4) 0.0493(16) Uani 1 1 d . . .
H34 H 1.0483 0.2747 0.3136 0.059 Uiso 1 1 calc R . .
C35 C 0.5986(6) 0.4578(4) 0.1874(3) 0.0408(14) Uani 1 1 d . . .
C36 C 0.5458(6) 0.4762(4) 0.2535(4) 0.0501(16) Uani 1 1 d . . .
H36 H 0.5231 0.4302 0.2811 0.060 Uiso 1 1 calc R . .
C37 C 0.5259(8) 0.5610(5) 0.2795(4) 0.069(2) Uani 1 1 d . . .
H37 H 0.4890 0.5718 0.3235 0.082 Uiso 1 1 calc R . .
C38 C 0.5608(9) 0.6286(5) 0.2402(5) 0.079(2) Uani 1 1 d . . .
H38 H 0.5457 0.6857 0.2566 0.095 Uiso 1 1 calc R . .
C39 C 0.6190(9) 0.6127(4) 0.1756(5) 0.076(2) Uani 1 1 d . . .
H39 H 0.6449 0.6595 0.1501 0.091 Uiso 1 1 calc R . .
C40 C 0.6388(7) 0.5270(4) 0.1485(4) 0.0553(17) Uani 1 1 d . . .
H40 H 0.6781 0.5163 0.1055 0.066 Uiso 1 1 calc R . .
C41 C 0.7106(6) 0.3540(4) 0.0756(3) 0.0405(14) Uani 1 1 d . . .
C42 C 0.8395(6) 0.3434(4) 0.0960(4) 0.0482(15) Uani 1 1 d . . .
H42 H 0.8753 0.3289 0.1471 0.058 Uiso 1 1 calc R . .
C43 C 0.9165(7) 0.3540(5) 0.0421(4) 0.065(2) Uani 1 1 d . . .
H43 H 1.0037 0.3478 0.0580 0.079 Uiso 1 1 calc R . .
C44 C 0.8688(8) 0.3732(5) -0.0336(5) 0.078(2) Uani 1 1 d . . .
H44 H 0.9222 0.3794 -0.0694 0.094 Uiso 1 1 calc R . .
C45 C 0.7379(8) 0.3835(5) -0.0569(4) 0.0634(19) Uani 1 1 d . . .
H45 H 0.7032 0.3963 -0.1087 0.076 Uiso 1 1 calc R . .
C46 C 0.6595(6) 0.3745(4) -0.0020(4) 0.0508(16) Uani 1 1 d . . .
H46 H 0.5725 0.3823 -0.0172 0.061 Uiso 1 1 calc R . .
C47 C 0.4539(5) 0.3243(4) 0.0822(3) 0.0410(14) Uani 1 1 d . . .
C48 C 0.3570(6) 0.3831(5) 0.0806(4) 0.0557(17) Uani 1 1 d . . .
H48 H 0.3688 0.4320 0.1170 0.067 Uiso 1 1 calc R . .
C49 C 0.2437(7) 0.3698(6) 0.0260(5) 0.075(2) Uani 1 1 d . . .
H49 H 0.1803 0.4101 0.0250 0.090 Uiso 1 1 calc R . .
C50 C 0.2242(7) 0.2964(6) -0.0274(5) 0.078(3) Uani 1 1 d . . .
H50 H 0.1470 0.2867 -0.0635 0.093 Uiso 1 1 calc R . .
C51 C 0.3184(7) 0.2384(5) -0.0271(4) 0.067(2) Uani 1 1 d . . .
H51 H 0.3059 0.1896 -0.0636 0.081 Uiso 1 1 calc R . .
C52 C 0.4339(6) 0.2522(4) 0.0282(4) 0.0523(16) Uani 1 1 d . . .
H52 H 0.4976 0.2122 0.0283 0.063 Uiso 1 1 calc R . .
C53 C 0.1364(9) 0.1590(6) 0.1417(5) 0.092(3) Uani 1 1 d . . .
H53A H 0.2118 0.1926 0.1365 0.111 Uiso 1 1 calc R . .
H53B H 0.0786 0.1992 0.1604 0.111 Uiso 1 1 calc R . .
C54 C -0.0780(12) -0.0737(9) 0.2022(14) 0.258(12) Uani 1 1 d . . .
H54A H -0.1023 -0.0804 0.1446 0.310 Uiso 1 1 calc R . .
H54B H -0.0575 -0.0121 0.2183 0.310 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 N3 1.983(4) . ?
Pd1 N4 2.034(4) . ?
Pd1 N1 2.036(4) . ?
Pd1 Cl3 2.3140(16) . ?
Ru1 O1 2.133(4) . ?
Ru1 N2 2.146(4) . ?
Ru1 P1 2.3172(15) . ?
Ru1 P2 2.3370(14) . ?
Ru1 Cl2 2.4113(15) . ?
Ru1 Cl1 2.4151(14) . ?
Cl4 C53 1.745(9) . ?
Cl5 C53 1.723(9) . ?
Cl6 C54 1.633(17) . ?
Cl7 C54 1.625(13) . ?
P1 C29 1.849(6) . ?
P1 C23 1.854(6) . ?
P1 C17 1.873(6) . ?
P2 C35 1.839(6) . ?
P2 C47 1.842(6) . ?
P2 C41 1.851(6) . ?
O1 C11 1.250(6) . ?
N1 C9 1.351(6) . ?
N1 C1 1.380(7) . ?
N2 C10 1.308(6) . ?
N2 N3 1.375(6) . ?
N3 C11 1.337(6) . ?
N4 C16 1.333(7) . ?
N4 C12 1.348(7) . ?
C1 C2 1.401(8) . ?
C1 C6 1.418(7) . ?
C2 C3 1.361(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(8) . ?
C7 C8 1.350(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.436(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.480(7) . ?
C12 C13 1.381(7) . ?
C13 C14 1.375(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.373(8) . ?
C17 C22 1.398(8) . ?
C18 C19 1.395(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.377(8) . ?
C23 C28 1.405(8) . ?
C24 C25 1.378(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.373(8) . ?
C29 C34 1.407(8) . ?
C30 C31 1.395(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.385(8) . ?
C35 C40 1.394(8) . ?
C36 C37 1.381(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.358(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.373(8) . ?
C41 C46 1.398(8) . ?
C42 C43 1.375(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.397(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.375(8) . ?
C47 C48 1.392(8) . ?
C48 C49 1.378(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.364(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.402(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
N3 Pd1 N4 81.44(17) . . ?
N3 Pd1 N1 91.22(17) . . ?
N4 Pd1 N1 171.87(18) . . ?
N3 Pd1 Cl3 166.25(14) . . ?
N4 Pd1 Cl3 91.99(14) . . ?
N1 Pd1 Cl3 95.91(13) . . ?
O1 Ru1 N2 75.44(15) . . ?
O1 Ru1 P1 169.87(11) . . ?
N2 Ru1 P1 97.61(12) . . ?
O1 Ru1 P2 90.52(10) . . ?
N2 Ru1 P2 163.85(12) . . ?
P1 Ru1 P2 97.29(5) . . ?
O1 Ru1 Cl2 82.59(11) . . ?
N2 Ru1 Cl2 90.64(12) . . ?
P1 Ru1 Cl2 90.22(5) . . ?
P2 Ru1 Cl2 95.51(5) . . ?
O1 Ru1 Cl1 83.80(11) . . ?
N2 Ru1 Cl1 82.68(12) . . ?
P1 Ru1 Cl1 102.84(5) . . ?
P2 Ru1 Cl1 87.96(5) . . ?
Cl2 Ru1 Cl1 165.98(6) . . ?
C29 P1 C23 102.6(3) . . ?
C29 P1 C17 101.0(3) . . ?
C23 P1 C17 98.4(3) . . ?
C29 P1 Ru1 116.71(17) . . ?
C23 P1 Ru1 121.46(19) . . ?
C17 P1 Ru1 113.3(2) . . ?
C35 P2 C47 100.8(3) . . ?
C35 P2 C41 102.5(3) . . ?
C47 P2 C41 98.9(3) . . ?
C35 P2 Ru1 120.24(19) . . ?
C47 P2 Ru1 109.77(19) . . ?
C41 P2 Ru1 120.97(19) . . ?
C11 O1 Ru1 112.0(3) . . ?
C9 N1 C1 119.0(4) . . ?
C9 N1 Pd1 117.6(3) . . ?
C1 N1 Pd1 122.1(4) . . ?
C10 N2 N3 118.0(4) . . ?
C10 N2 Ru1 129.2(4) . . ?
N3 N2 Ru1 112.4(3) . . ?
C11 N3 N2 113.3(4) . . ?
C11 N3 Pd1 115.3(4) . . ?
N2 N3 Pd1 127.8(3) . . ?
C16 N4 C12 119.4(5) . . ?
C16 N4 Pd1 128.0(4) . . ?
C12 N4 Pd1 112.6(3) . . ?
N1 C1 C2 120.1(5) . . ?
N1 C1 C6 121.4(5) . . ?
C2 C1 C6 118.5(5) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 123.8(5) . . ?
C1 C6 C7 116.8(5) . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C9 C8 120.9(5) . . ?
N1 C9 C10 123.6(5) . . ?
C8 C9 C10 115.3(5) . . ?
N2 C10 C9 132.4(5) . . ?
N2 C10 H10 113.8 . . ?
C9 C10 H10 113.8 . . ?
O1 C11 N3 125.3(5) . . ?
O1 C11 C12 120.2(5) . . ?
N3 C11 C12 114.4(5) . . ?
N4 C12 C13 121.6(5) . . ?
N4 C12 C11 115.7(5) . . ?
C13 C12 C11 122.6(5) . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N4 C16 C15 121.1(6) . . ?
N4 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 119.0(6) . . ?
C18 C17 P1 120.5(5) . . ?
C22 C17 P1 120.5(5) . . ?
C17 C18 C19 120.6(7) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.1(7) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C24 C23 C28 118.8(5) . . ?
C24 C23 P1 117.3(4) . . ?
C28 C23 P1 123.0(4) . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 121.5(7) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 118.8(6) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 119.8(6) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C30 C29 C34 118.8(6) . . ?
C30 C29 P1 120.7(5) . . ?
C34 C29 P1 120.4(5) . . ?
C29 C30 C31 120.4(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 120.9(7) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C36 C35 C40 119.2(6) . . ?
C36 C35 P2 119.7(5) . . ?
C40 C35 P2 121.1(5) . . ?
C37 C36 C35 121.7(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 119.4(7) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.6(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 118.7(6) . . ?
C35 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C46 118.0(5) . . ?
C42 C41 P2 120.2(4) . . ?
C46 C41 P2 121.7(5) . . ?
C41 C42 C43 121.1(6) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 121.8(7) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 118.8(7) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 118.5(6) . . ?
C52 C47 P2 119.4(5) . . ?
C48 C47 P2 122.0(5) . . ?
C49 C48 C47 120.9(7) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 120.0(8) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.9(7) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.0(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.6(7) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
Cl5 C53 Cl4 111.9(5) . . ?
Cl5 C53 H53A 109.2 . . ?
Cl4 C53 H53A 109.2 . . ?
Cl5 C53 H53B 109.2 . . ?
Cl4 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
Cl7 C54 Cl6 109.3(10) . . ?
Cl7 C54 H54A 109.8 . . ?
Cl6 C54 H54A 109.8 . . ?
Cl7 C54 H54B 109.8 . . ?
Cl6 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?

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
O1 Ru1 P1 C29 95.6(7) . . . . ?
N2 Ru1 P1 C29 141.6(2) . . . . ?
P2 Ru1 P1 C29 -44.6(2) . . . . ?
Cl2 Ru1 P1 C29 50.9(2) . . . . ?
Cl1 Ru1 P1 C29 -134.2(2) . . . . ?
O1 Ru1 P1 C23 -138.0(6) . . . . ?
N2 Ru1 P1 C23 -91.9(2) . . . . ?
P2 Ru1 P1 C23 81.9(2) . . . . ?
Cl2 Ru1 P1 C23 177.4(2) . . . . ?
Cl1 Ru1 P1 C23 -7.7(2) . . . . ?
O1 Ru1 P1 C17 -21.1(7) . . . . ?
N2 Ru1 P1 C17 24.9(2) . . . . ?
P2 Ru1 P1 C17 -161.3(2) . . . . ?
Cl2 Ru1 P1 C17 -65.7(2) . . . . ?
Cl1 Ru1 P1 C17 109.1(2) . . . . ?
O1 Ru1 P2 C35 144.3(2) . . . . ?
N2 Ru1 P2 C35 115.0(5) . . . . ?
P1 Ru1 P2 C35 -42.2(2) . . . . ?
Cl2 Ru1 P2 C35 -133.1(2) . . . . ?
Cl1 Ru1 P2 C35 60.5(2) . . . . ?
O1 Ru1 P2 C47 28.2(2) . . . . ?
N2 Ru1 P2 C47 -1.1(5) . . . . ?
P1 Ru1 P2 C47 -158.2(2) . . . . ?
Cl2 Ru1 P2 C47 110.8(2) . . . . ?
Cl1 Ru1 P2 C47 -55.6(2) . . . . ?
O1 Ru1 P2 C41 -85.7(2) . . . . ?
N2 Ru1 P2 C41 -115.0(5) . . . . ?
P1 Ru1 P2 C41 87.8(2) . . . . ?
Cl2 Ru1 P2 C41 -3.1(2) . . . . ?
Cl1 Ru1 P2 C41 -169.5(2) . . . . ?
N2 Ru1 O1 C11 -7.5(4) . . . . ?
P1 Ru1 O1 C11 40.1(8) . . . . ?
P2 Ru1 O1 C11 -179.4(4) . . . . ?
Cl2 Ru1 O1 C11 85.1(4) . . . . ?
Cl1 Ru1 O1 C11 -91.5(4) . . . . ?
N3 Pd1 N1 C9 31.4(4) . . . . ?
N4 Pd1 N1 C9 56.8(14) . . . . ?
Cl3 Pd1 N1 C9 -136.8(4) . . . . ?
N3 Pd1 N1 C1 -161.7(4) . . . . ?
N4 Pd1 N1 C1 -136.4(12) . . . . ?
Cl3 Pd1 N1 C1 30.0(4) . . . . ?
O1 Ru1 N2 C10 -161.2(5) . . . . ?
P1 Ru1 N2 C10 26.3(5) . . . . ?
P2 Ru1 N2 C10 -130.9(4) . . . . ?
Cl2 Ru1 N2 C10 116.6(5) . . . . ?
Cl1 Ru1 N2 C10 -75.8(5) . . . . ?
O1 Ru1 N2 N3 10.9(3) . . . . ?
P1 Ru1 N2 N3 -161.6(3) . . . . ?
P2 Ru1 N2 N3 41.3(7) . . . . ?
Cl2 Ru1 N2 N3 -71.3(3) . . . . ?
Cl1 Ru1 N2 N3 96.4(3) . . . . ?
C10 N2 N3 C11 160.2(5) . . . . ?
Ru1 N2 N3 C11 -12.9(5) . . . . ?
C10 N2 N3 Pd1 2.9(7) . . . . ?
Ru1 N2 N3 Pd1 -170.2(2) . . . . ?
N4 Pd1 N3 C11 5.7(4) . . . . ?
N1 Pd1 N3 C11 -177.8(4) . . . . ?
Cl3 Pd1 N3 C11 -56.4(7) . . . . ?
N4 Pd1 N3 N2 162.6(5) . . . . ?
N1 Pd1 N3 N2 -20.9(4) . . . . ?
Cl3 Pd1 N3 N2 100.5(6) . . . . ?
N3 Pd1 N4 C16 176.9(6) . . . . ?
N1 Pd1 N4 C16 151.2(11) . . . . ?
Cl3 Pd1 N4 C16 -15.3(5) . . . . ?
N3 Pd1 N4 C12 -1.3(4) . . . . ?
N1 Pd1 N4 C12 -26.9(14) . . . . ?
Cl3 Pd1 N4 C12 166.6(4) . . . . ?
C9 N1 C1 C2 -163.5(5) . . . . ?
Pd1 N1 C1 C2 29.9(7) . . . . ?
C9 N1 C1 C6 13.9(8) . . . . ?
Pd1 N1 C1 C6 -152.8(4) . . . . ?
N1 C1 C2 C3 -179.4(6) . . . . ?
C6 C1 C2 C3 3.1(9) . . . . ?
C1 C2 C3 C4 2.7(10) . . . . ?
C2 C3 C4 C5 -5.4(11) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C4 C5 C6 C1 3.9(9) . . . . ?
C4 C5 C6 C7 -171.2(6) . . . . ?
N1 C1 C6 C5 176.2(5) . . . . ?
C2 C1 C6 C5 -6.4(8) . . . . ?
N1 C1 C6 C7 -8.3(8) . . . . ?
C2 C1 C6 C7 169.1(5) . . . . ?
C5 C6 C7 C8 174.1(6) . . . . ?
C1 C6 C7 C8 -1.1(8) . . . . ?
C6 C7 C8 C9 4.9(8) . . . . ?
C1 N1 C9 C8 -9.9(8) . . . . ?
Pd1 N1 C9 C8 157.4(4) . . . . ?
C1 N1 C9 C10 164.2(5) . . . . ?
Pd1 N1 C9 C10 -28.6(7) . . . . ?
C7 C8 C9 N1 0.6(8) . . . . ?
C7 C8 C9 C10 -174.0(5) . . . . ?
N3 N2 C10 C9 13.5(9) . . . . ?
Ru1 N2 C10 C9 -174.8(4) . . . . ?
N1 C9 C10 N2 1.7(10) . . . . ?
C8 C9 C10 N2 176.0(6) . . . . ?
Ru1 O1 C11 N3 3.0(7) . . . . ?
Ru1 O1 C11 C12 178.8(4) . . . . ?
N2 N3 C11 O1 7.0(8) . . . . ?
Pd1 N3 C11 O1 167.3(4) . . . . ?
N2 N3 C11 C12 -169.0(4) . . . . ?
Pd1 N3 C11 C12 -8.7(6) . . . . ?
C16 N4 C12 C13 2.3(9) . . . . ?
Pd1 N4 C12 C13 -179.3(4) . . . . ?
C16 N4 C12 C11 178.8(5) . . . . ?
Pd1 N4 C12 C11 -2.9(6) . . . . ?
O1 C11 C12 N4 -168.5(5) . . . . ?
N3 C11 C12 N4 7.7(7) . . . . ?
O1 C11 C12 C13 7.9(8) . . . . ?
N3 C11 C12 C13 -175.9(5) . . . . ?
N4 C12 C13 C14 -2.8(9) . . . . ?
C11 C12 C13 C14 -179.0(5) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C13 C14 C15 C16 1.4(10) . . . . ?
C12 N4 C16 C15 0.1(9) . . . . ?
Pd1 N4 C16 C15 -178.0(5) . . . . ?
C14 C15 C16 N4 -1.9(10) . . . . ?
C29 P1 C17 C18 -86.8(5) . . . . ?
C23 P1 C17 C18 168.5(5) . . . . ?
Ru1 P1 C17 C18 38.8(6) . . . . ?
C29 P1 C17 C22 94.5(6) . . . . ?
C23 P1 C17 C22 -10.2(6) . . . . ?
Ru1 P1 C17 C22 -139.9(5) . . . . ?
C22 C17 C18 C19 -0.5(10) . . . . ?
P1 C17 C18 C19 -179.3(5) . . . . ?
C17 C18 C19 C20 0.9(11) . . . . ?
C18 C19 C20 C21 -1.5(12) . . . . ?
C19 C20 C21 C22 1.8(12) . . . . ?
C20 C21 C22 C17 -1.4(12) . . . . ?
C18 C17 C22 C21 0.8(10) . . . . ?
P1 C17 C22 C21 179.6(6) . . . . ?
C29 P1 C23 C24 172.7(5) . . . . ?
C17 P1 C23 C24 -84.0(5) . . . . ?
Ru1 P1 C23 C24 40.0(5) . . . . ?
C29 P1 C23 C28 -18.5(5) . . . . ?
C17 P1 C23 C28 84.8(5) . . . . ?
Ru1 P1 C23 C28 -151.1(4) . . . . ?
C28 C23 C24 C25 0.1(9) . . . . ?
P1 C23 C24 C25 169.4(5) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C24 C25 C26 C27 -0.1(12) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C26 C27 C28 C23 0.1(10) . . . . ?
C24 C23 C28 C27 -0.2(9) . . . . ?
P1 C23 C28 C27 -168.9(5) . . . . ?
C23 P1 C29 C30 -49.1(5) . . . . ?
C17 P1 C29 C30 -150.4(5) . . . . ?
Ru1 P1 C29 C30 86.2(5) . . . . ?
C23 P1 C29 C34 134.2(5) . . . . ?
C17 P1 C29 C34 32.9(5) . . . . ?
Ru1 P1 C29 C34 -90.4(5) . . . . ?
C34 C29 C30 C31 0.0(9) . . . . ?
P1 C29 C30 C31 -176.7(5) . . . . ?
C29 C30 C31 C32 0.6(11) . . . . ?
C30 C31 C32 C33 -0.2(12) . . . . ?
C31 C32 C33 C34 -0.9(11) . . . . ?
C32 C33 C34 C29 1.5(10) . . . . ?
C30 C29 C34 C33 -1.1(9) . . . . ?
P1 C29 C34 C33 175.7(5) . . . . ?
C47 P2 C35 C36 88.0(5) . . . . ?
C41 P2 C35 C36 -170.3(5) . . . . ?
Ru1 P2 C35 C36 -32.6(6) . . . . ?
C47 P2 C35 C40 -89.9(5) . . . . ?
C41 P2 C35 C40 11.7(6) . . . . ?
Ru1 P2 C35 C40 149.4(4) . . . . ?
C40 C35 C36 C37 3.4(10) . . . . ?
P2 C35 C36 C37 -174.6(6) . . . . ?
C35 C36 C37 C38 -1.1(11) . . . . ?
C36 C37 C38 C39 -1.6(13) . . . . ?
C37 C38 C39 C40 2.0(13) . . . . ?
C36 C35 C40 C39 -2.9(10) . . . . ?
P2 C35 C40 C39 175.1(6) . . . . ?
C38 C39 C40 C35 0.3(12) . . . . ?
C35 P2 C41 C42 96.1(5) . . . . ?
C47 P2 C41 C42 -160.7(5) . . . . ?
Ru1 P2 C41 C42 -41.2(6) . . . . ?
C35 P2 C41 C46 -82.6(5) . . . . ?
C47 P2 C41 C46 20.6(6) . . . . ?
Ru1 P2 C41 C46 140.1(4) . . . . ?
C46 C41 C42 C43 0.9(10) . . . . ?
P2 C41 C42 C43 -177.8(5) . . . . ?
C41 C42 C43 C44 -1.5(12) . . . . ?
C42 C43 C44 C45 0.8(13) . . . . ?
C43 C44 C45 C46 0.4(12) . . . . ?
C44 C45 C46 C41 -1.0(11) . . . . ?
C42 C41 C46 C45 0.3(9) . . . . ?
P2 C41 C46 C45 179.0(5) . . . . ?
C35 P2 C47 C52 165.5(5) . . . . ?
C41 P2 C47 C52 60.9(5) . . . . ?
Ru1 P2 C47 C52 -66.7(5) . . . . ?
C35 P2 C47 C48 -11.1(6) . . . . ?
C41 P2 C47 C48 -115.8(5) . . . . ?
Ru1 P2 C47 C48 116.7(5) . . . . ?
C52 C47 C48 C49 -0.4(9) . . . . ?
P2 C47 C48 C49 176.3(5) . . . . ?
C47 C48 C49 C50 1.1(11) . . . . ?
C48 C49 C50 C51 -1.5(12) . . . . ?
C49 C50 C51 C52 1.1(11) . . . . ?
C48 C47 C52 C51 0.0(9) . . . . ?
P2 C47 C52 C51 -176.8(5) . . . . ?
C50 C51 C52 C47 -0.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.108

#==END
