# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_rh105

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 N5 O'
_chemical_formula_weight         328.35

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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'

_cell_length_a                   11.2176(4)
_cell_length_b                   19.5159(6)
_cell_length_c                   7.0585(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1545.26(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(1)
_cell_measurement_reflns_used    9218
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      25.33

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(1)
_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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16806
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.37
_reflns_number_total             2837
_reflns_number_gt                2611
_reflns_threshold_expression     >2\s(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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0653P)^2^+3.8220P] where P=(Fo^2^+2Fc^2^)/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   -1(4)
_refine_ls_number_reflns         2837
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8056(3) 0.5130(2) 0.0288(6) 0.0221(9) Uani 1 1 d . . .
C2 C 0.5653(3) 0.5036(2) -0.0041(7) 0.0189(8) Uani 1 1 d . . .
C3 C 0.7802(4) 0.6386(2) 0.0209(8) 0.0271(10) Uani 1 1 d . . .
C4 C 0.7156(4) 0.6882(2) 0.1149(7) 0.0259(10) Uani 1 1 d . . .
H4 H 0.6410 0.6769 0.1706 0.031 Uiso 1 1 calc R . .
C5 C 0.7591(4) 0.7545(3) 0.1284(9) 0.0379(12) Uani 1 1 d . . .
H5 H 0.7140 0.7886 0.1922 0.045 Uiso 1 1 calc R . .
C6 C 0.8673(4) 0.7710(2) 0.0498(7) 0.0335(12) Uani 1 1 d . . .
H6 H 0.8971 0.8164 0.0593 0.040 Uiso 1 1 calc R . .
C7 C 0.9319(4) 0.7219(3) -0.0419(8) 0.0385(13) Uani 1 1 d . . .
H7 H 1.0071 0.7336 -0.0949 0.046 Uiso 1 1 calc R . .
C8 C 0.8895(4) 0.6539(3) -0.0599(7) 0.0329(11) Uani 1 1 d . . .
H8 H 0.9344 0.6200 -0.1250 0.039 Uiso 1 1 calc R . .
C9 C 0.8137(4) 0.3885(2) 0.0115(7) 0.0244(9) Uani 1 1 d . . .
C10 C 0.7646(4) 0.3340(2) 0.1071(7) 0.0295(10) Uani 1 1 d . . .
H10 H 0.6896 0.3384 0.1684 0.035 Uiso 1 1 calc R . .
C11 C 0.8265(5) 0.2720(3) 0.1125(8) 0.0381(12) Uani 1 1 d . . .
H11 H 0.7945 0.2340 0.1793 0.046 Uiso 1 1 calc R . .
C12 C 0.9352(5) 0.2664(3) 0.0196(10) 0.0426(13) Uani 1 1 d . . .
H12 H 0.9773 0.2242 0.0229 0.051 Uiso 1 1 calc R . .
C13 C 0.9832(4) 0.3219(2) -0.0783(8) 0.0358(12) Uani 1 1 d . . .
H13 H 1.0580 0.3176 -0.1404 0.043 Uiso 1 1 calc R . .
C14 C 0.9223(4) 0.3830(2) -0.0848(8) 0.0294(11) Uani 1 1 d . . .
H14 H 0.9535 0.4209 -0.1535 0.035 Uiso 1 1 calc R . .
N1 N 0.6272(3) 0.44512(19) -0.0131(6) 0.0281(9) Uani 1 1 d . . .
N2 N 0.7482(3) 0.45223(18) 0.0023(6) 0.0240(8) Uani 1 1 d . . .
N3 N 0.7326(3) 0.57012(18) 0.0115(6) 0.0241(8) Uani 1 1 d . . .
N4 N 0.6101(3) 0.56679(18) 0.0029(6) 0.0263(8) Uani 1 1 d . . .
N5 N 0.3690(3) 0.5552(2) -0.0193(8) 0.0367(11) Uani 1 1 d . . .
C15 C 0.4342(4) 0.4964(2) -0.0030(8) 0.0209(8) Uani 1 1 d . . .
C19 C 0.2501(4) 0.5489(2) -0.0074(9) 0.0380(13) Uani 1 1 d . . .
H19 H 0.2033 0.5894 -0.0153 0.046 Uiso 1 1 calc R . .
C18 C 0.1921(4) 0.4881(2) 0.0155(8) 0.0311(11) Uani 1 1 d . . .
H18 H 0.1076 0.4861 0.0236 0.037 Uiso 1 1 calc R . .
C16 C 0.3821(4) 0.4336(2) 0.0205(9) 0.0346(12) Uani 1 1 d . . .
H16 H 0.4296 0.3935 0.0325 0.041 Uiso 1 1 calc R . .
C17 C 0.2607(4) 0.4296(3) 0.0263(9) 0.0374(12) Uani 1 1 d . . .
H17 H 0.2231 0.3861 0.0379 0.045 Uiso 1 1 calc R . .
O1 O 0.9121(3) 0.51842(17) 0.0641(6) 0.0361(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0172(19) 0.032(2) 0.017(2) -0.008(2) 0.0006(18) 0.0008(17)
C2 0.0201(18) 0.028(2) 0.0088(16) 0.0013(17) -0.0014(18) 0.0019(16)
C3 0.0178(19) 0.036(2) 0.028(2) -0.001(2) -0.003(2) -0.0071(17)
C4 0.0159(19) 0.029(2) 0.033(3) 0.001(2) -0.002(2) -0.0011(17)
C5 0.029(3) 0.035(3) 0.050(3) -0.001(3) -0.003(3) -0.001(2)
C6 0.038(3) 0.030(2) 0.033(3) 0.011(2) -0.009(2) -0.007(2)
C7 0.025(2) 0.049(3) 0.041(3) 0.007(3) -0.003(2) -0.017(2)
C8 0.023(2) 0.046(3) 0.030(3) -0.005(2) 0.005(2) -0.003(2)
C9 0.024(2) 0.026(2) 0.023(2) -0.002(2) -0.006(2) -0.0017(17)
C10 0.029(2) 0.034(2) 0.025(2) 0.007(2) -0.004(2) 0.0005(19)
C11 0.046(3) 0.032(3) 0.036(3) -0.002(2) -0.010(3) -0.002(2)
C12 0.044(3) 0.029(2) 0.055(3) 0.000(3) -0.025(3) 0.011(2)
C13 0.026(2) 0.035(3) 0.047(3) -0.014(3) -0.006(2) 0.001(2)
C14 0.020(2) 0.025(2) 0.043(3) -0.004(2) -0.007(2) -0.0021(18)
N1 0.0182(17) 0.034(2) 0.032(2) 0.0035(18) -0.0036(18) -0.0030(15)
N2 0.0147(16) 0.0306(19) 0.027(2) -0.0003(18) -0.0009(18) 0.0024(14)
N3 0.0145(15) 0.0318(18) 0.0259(19) -0.0051(19) 0.0023(17) -0.0014(14)
N4 0.0167(16) 0.0325(19) 0.030(2) -0.0035(19) 0.0055(18) -0.0006(14)
N5 0.0220(19) 0.034(2) 0.054(3) 0.005(2) 0.003(2) 0.0030(16)
C15 0.0201(18) 0.0224(19) 0.0204(19) 0.0042(18) -0.0011(19) 0.0003(16)
C19 0.018(2) 0.037(3) 0.059(4) 0.003(3) 0.001(3) 0.0043(19)
C18 0.0161(19) 0.049(3) 0.028(2) -0.006(3) -0.002(2) -0.0027(19)
C16 0.025(2) 0.025(2) 0.054(3) -0.003(3) -0.011(3) -0.0011(18)
C17 0.027(2) 0.035(2) 0.051(3) 0.009(3) -0.010(3) -0.0128(19)
O1 0.0216(16) 0.0412(19) 0.045(2) -0.0066(16) -0.0058(16) 0.0014(15)

_geom_special_details            
; 
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell s.u.'s are taken 
 into account individually in the estimation of s.u.'s in distances, angles 
 and torsion angles; correlations between s.u.'s in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.225(5) . ?
C1 N2 1.363(5) . ?
C1 N3 1.389(5) . ?
C2 N4 1.333(5) . ?
C2 N1 1.337(5) . ?
C2 C15 1.477(5) . ?
C3 C4 1.379(6) . ?
C3 C8 1.385(6) . ?
C3 N3 1.441(6) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 C14 1.400(7) . ?
C9 N2 1.446(5) . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N1 N2 1.369(5) . ?
N3 N4 1.376(5) . ?
N5 C19 1.342(6) . ?
N5 C15 1.367(6) . ?
C15 C16 1.367(6) . ?
C19 C18 1.363(6) . ?
C19 H19 0.9500 . ?
C18 C17 1.380(7) . ?
C18 H18 0.9500 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N2 124.3(4) . . ?
O1 C1 N3 121.6(4) . . ?
N2 C1 N3 114.1(3) . . ?
N4 C2 N1 126.6(4) . . ?
N4 C2 C15 117.6(3) . . ?
N1 C2 C15 115.8(3) . . ?
C4 C3 C8 120.9(4) . . ?
C4 C3 N3 118.5(4) . . ?
C8 C3 N3 120.6(4) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 117.5(5) . . ?
C3 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C10 C9 C14 121.9(4) . . ?
C10 C9 N2 119.0(4) . . ?
C14 C9 N2 119.1(4) . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 118.8(5) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
C2 N1 N2 115.1(3) . . ?
C1 N2 N1 124.6(3) . . ?
C1 N2 C9 120.2(3) . . ?
N1 N2 C9 114.9(3) . . ?
N4 N3 C1 123.7(3) . . ?
N4 N3 C3 114.6(3) . . ?
C1 N3 C3 121.4(3) . . ?
C2 N4 N3 114.9(3) . . ?
C19 N5 C15 116.7(4) . . ?
N5 C15 C16 122.3(4) . . ?
N5 C15 C2 116.9(4) . . ?
C16 C15 C2 120.8(4) . . ?
N5 C19 C18 124.2(4) . . ?
N5 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C19 C18 C17 117.5(4) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?

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
C8 C3 C4 C5 0.5(8) . . . . ?
N3 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C4 C3 C8 C7 0.1(8) . . . . ?
N3 C3 C8 C7 -178.8(5) . . . . ?
C6 C7 C8 C3 -0.7(8) . . . . ?
C14 C9 C10 C11 1.9(8) . . . . ?
N2 C9 C10 C11 178.6(4) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C12 C13 C14 C9 1.4(8) . . . . ?
C10 C9 C14 C13 -2.1(7) . . . . ?
N2 C9 C14 C13 -178.9(4) . . . . ?
N4 C2 N1 N2 5.7(7) . . . . ?
C15 C2 N1 N2 -174.7(4) . . . . ?
O1 C1 N2 N1 171.3(5) . . . . ?
N3 C1 N2 N1 -9.1(7) . . . . ?
O1 C1 N2 C9 -1.2(7) . . . . ?
N3 C1 N2 C9 178.5(4) . . . . ?
C2 N1 N2 C1 1.3(7) . . . . ?
C2 N1 N2 C9 174.1(4) . . . . ?
C10 C9 N2 C1 136.9(5) . . . . ?
C14 C9 N2 C1 -46.2(6) . . . . ?
C10 C9 N2 N1 -36.2(6) . . . . ?
C14 C9 N2 N1 140.6(5) . . . . ?
O1 C1 N3 N4 -169.0(5) . . . . ?
N2 C1 N3 N4 11.3(6) . . . . ?
O1 C1 N3 C3 4.4(7) . . . . ?
N2 C1 N3 C3 -175.3(4) . . . . ?
C4 C3 N3 N4 33.1(6) . . . . ?
C8 C3 N3 N4 -148.0(5) . . . . ?
C4 C3 N3 C1 -140.9(5) . . . . ?
C8 C3 N3 C1 38.0(7) . . . . ?
N1 C2 N4 N3 -3.6(7) . . . . ?
C15 C2 N4 N3 176.8(4) . . . . ?
C1 N3 N4 C2 -5.6(7) . . . . ?
C3 N3 N4 C2 -179.4(4) . . . . ?
C19 N5 C15 C16 1.3(9) . . . . ?
C19 N5 C15 C2 -176.3(5) . . . . ?
N4 C2 C15 N5 8.1(7) . . . . ?
N1 C2 C15 N5 -171.6(5) . . . . ?
N4 C2 C15 C16 -169.5(5) . . . . ?
N1 C2 C15 C16 10.8(7) . . . . ?
C15 N5 C19 C18 -1.5(9) . . . . ?
N5 C19 C18 C17 -0.2(10) . . . . ?
N5 C15 C16 C17 0.5(9) . . . . ?
C2 C15 C16 C17 178.0(5) . . . . ?
C15 C16 C17 C18 -2.3(10) . . . . ?
C19 C18 C17 C16 2.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 943810'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rh102

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 Cl2 N5 O Pd'
_chemical_formula_weight         505.65

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.4209(10)
_cell_length_b                   10.0339(11)
_cell_length_c                   11.0283(12)
_cell_angle_alpha                77.160(7)
_cell_angle_beta                 77.700(6)
_cell_angle_gamma                72.661(6)
_cell_volume                     958.09(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    5892
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.40

_exptl_crystal_description       tablet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7088
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         22.50
_reflns_number_total             2439
_reflns_number_gt                1922
_reflns_threshold_expression     >2\s(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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

OMIT    -3.00  45.00
OMIT     1   1   0
OMIT    -1   0   1
OMIT     0   1   0
OMIT     1   0   0
OMIT     0   0   1
OMIT     1   1   1
SIMU
ISOR 0.01
ISOR 0.002 N5
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.3824P] where P=(Fo^2^+2Fc^2^)/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         2439
_refine_ls_number_parameters     253
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.137
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6820(12) 0.2155(10) 0.8293(10) 0.032(3) Uani 1 1 d U . .
C2 C 0.7290(12) 0.4597(10) 0.6896(9) 0.029(2) Uani 1 1 d U . .
C3 C 0.4245(12) 0.3615(10) 0.9030(10) 0.033(3) Uani 1 1 d U . .
C4 C 0.3576(12) 0.4953(11) 0.9349(9) 0.032(2) Uani 1 1 d U . .
H4 H 0.4054 0.5695 0.9002 0.038 Uiso 1 1 calc R . .
C5 C 0.2231(12) 0.5219(11) 1.0159(10) 0.036(3) Uani 1 1 d U . .
H5 H 0.1775 0.6147 1.0344 0.043 Uiso 1 1 calc R . .
C6 C 0.1543(13) 0.4149(12) 1.0702(11) 0.045(3) Uani 1 1 d U . .
H6 H 0.0619 0.4329 1.1266 0.053 Uiso 1 1 calc R . .
C7 C 0.2224(13) 0.2801(12) 1.0412(11) 0.046(3) Uani 1 1 d U . .
H7 H 0.1759 0.2057 1.0789 0.055 Uiso 1 1 calc R . .
C8 C 0.3559(13) 0.2520(12) 0.9589(11) 0.042(3) Uani 1 1 d U . .
H8 H 0.4009 0.1591 0.9403 0.050 Uiso 1 1 calc R . .
C9 C 0.9524(11) 0.1119(10) 0.7875(9) 0.027(2) Uani 1 1 d U . .
C10 C 1.0719(13) 0.1283(12) 0.8302(11) 0.041(3) Uani 1 1 d U . .
H10 H 1.0692 0.2161 0.8510 0.050 Uiso 1 1 calc R . .
C11 C 1.1955(14) 0.0141(12) 0.8421(11) 0.043(3) Uani 1 1 d U . .
H11 H 1.2777 0.0222 0.8745 0.052 Uiso 1 1 calc R . .
C12 C 1.2025(13) -0.1135(11) 0.8075(10) 0.042(3) Uani 1 1 d U . .
H12 H 1.2895 -0.1910 0.8144 0.051 Uiso 1 1 calc R . .
C13 C 1.0835(13) -0.1253(11) 0.7640(10) 0.040(3) Uani 1 1 d U . .
H13 H 1.0876 -0.2130 0.7423 0.048 Uiso 1 1 calc R . .
C14 C 0.9552(12) -0.0129(10) 0.7500(9) 0.032(2) Uani 1 1 d U . .
H14 H 0.8737 -0.0210 0.7165 0.038 Uiso 1 1 calc R . .
C15 C 0.7512(11) 0.5950(10) 0.6161(9) 0.025(2) Uani 1 1 d U . .
C16 C 0.8871(12) 0.6299(11) 0.5899(9) 0.034(3) Uani 1 1 d U . .
H16 H 0.9753 0.5634 0.6158 0.040 Uiso 1 1 calc R . .
C17 C 0.8920(11) 0.7643(11) 0.5247(10) 0.031(2) Uani 1 1 d U . .
H17 H 0.9833 0.7920 0.5077 0.037 Uiso 1 1 calc R . .
C18 C 0.7632(11) 0.8572(10) 0.4851(10) 0.028(2) Uani 1 1 d U . .
H18 H 0.7657 0.9494 0.4408 0.034 Uiso 1 1 calc R . .
C19 C 0.6316(11) 0.8169(10) 0.5093(9) 0.027(2) Uani 1 1 d U . .
H19 H 0.5445 0.8804 0.4788 0.033 Uiso 1 1 calc R . .
N1 N 0.8502(9) 0.3550(8) 0.7105(7) 0.0264(19) Uani 1 1 d U . .
N2 N 0.8206(9) 0.2311(8) 0.7731(8) 0.0266(19) Uani 1 1 d U . .
N3 N 0.5618(9) 0.3399(8) 0.8170(8) 0.0271(19) Uani 1 1 d U . .
N4 N 0.5827(8) 0.4539(7) 0.7312(7) 0.0180(17) Uani 1 1 d U . .
N5 N 0.6245(8) 0.6911(7) 0.5744(6) 0.0147(16) Uani 1 1 d U . .
O1 O 0.6581(8) 0.1068(7) 0.8947(7) 0.0379(18) Uani 1 1 d U . .
Cl1A Cl 0.2529(3) 0.4932(3) 0.6659(2) 0.0320(6) Uani 1 1 d U . .
Cl1B Cl 0.3115(3) 0.7747(3) 0.4779(2) 0.0335(6) Uani 1 1 d U . .
Pd1 Pd 0.44316(9) 0.60247(8) 0.61628(8) 0.0299(3) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.033(5) 0.021(5) 0.042(5) -0.009(4) -0.001(4) -0.005(4)
C2 0.037(5) 0.021(5) 0.030(5) -0.006(4) 0.000(4) -0.010(4)
C3 0.037(5) 0.023(5) 0.036(5) -0.006(4) -0.002(4) -0.002(4)
C4 0.038(5) 0.025(5) 0.031(5) -0.005(4) -0.008(4) -0.006(4)
C5 0.037(6) 0.029(5) 0.042(5) -0.012(4) -0.007(4) -0.005(4)
C6 0.037(6) 0.047(6) 0.044(6) -0.008(5) -0.013(5) 0.002(5)
C7 0.049(6) 0.038(6) 0.050(6) -0.001(5) -0.004(5) -0.018(5)
C8 0.048(6) 0.029(5) 0.049(6) 0.000(5) -0.008(5) -0.015(5)
C9 0.035(5) 0.016(5) 0.023(5) -0.007(4) 0.002(4) 0.001(4)
C10 0.047(6) 0.028(5) 0.049(6) -0.009(5) -0.020(5) 0.001(5)
C11 0.049(6) 0.035(6) 0.045(6) -0.002(5) -0.020(5) -0.004(5)
C12 0.044(6) 0.025(5) 0.044(6) 0.008(4) -0.014(5) 0.006(4)
C13 0.047(6) 0.022(5) 0.041(6) -0.006(4) -0.002(5) 0.001(4)
C14 0.040(5) 0.019(5) 0.029(5) 0.003(4) -0.001(4) -0.003(4)
C15 0.024(5) 0.018(5) 0.031(5) -0.014(4) 0.001(4) -0.001(4)
C16 0.040(6) 0.026(5) 0.030(5) -0.005(4) 0.001(4) -0.007(4)
C17 0.020(5) 0.030(5) 0.041(5) -0.009(4) 0.002(4) -0.009(4)
C18 0.028(5) 0.020(5) 0.041(5) -0.007(4) -0.004(4) -0.009(4)
C19 0.032(5) 0.018(5) 0.031(5) -0.004(4) -0.005(4) -0.005(4)
N1 0.026(4) 0.014(4) 0.036(4) -0.007(3) -0.004(3) 0.001(3)
N2 0.034(5) 0.009(4) 0.034(4) -0.006(3) -0.005(4) 0.001(3)
N3 0.034(4) 0.009(4) 0.035(4) 0.002(3) -0.002(4) -0.007(3)
N4 0.015(4) 0.014(4) 0.026(4) -0.008(3) 0.001(3) -0.006(3)
N5 0.014(2) 0.016(2) 0.013(2) -0.0048(16) -0.0011(16) 0.0007(16)
O1 0.044(4) 0.021(4) 0.042(4) 0.001(3) 0.001(3) -0.008(3)
Cl1A 0.0322(15) 0.0245(13) 0.0413(15) -0.0119(11) -0.0107(11) -0.0027(11)
Cl1B 0.0337(15) 0.0212(13) 0.0425(15) -0.0058(11) -0.0099(12) 0.0003(11)
Pd1 0.0299(5) 0.0152(4) 0.0422(5) -0.0067(3) -0.0095(4) 0.0018(3)

_geom_special_details            
; 
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell s.u.'s are taken 
 into account individually in the estimation of s.u.'s in distances, angles 
 and torsion angles; correlations between s.u.'s in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.220(12) . ?
C1 N2 1.359(13) . ?
C1 N3 1.417(13) . ?
C2 N1 1.322(13) . ?
C2 N4 1.371(12) . ?
C2 C15 1.467(14) . ?
C3 C4 1.391(14) . ?
C3 C8 1.399(15) . ?
C3 N3 1.422(13) . ?
C4 C5 1.377(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(16) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.373(15) . ?
C9 C14 1.396(14) . ?
C9 N2 1.454(12) . ?
C10 C11 1.374(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.382(14) . ?
C15 N5 1.384(12) . ?
C16 C17 1.389(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(14) . ?
C18 H18 0.9500 . ?
C19 N5 1.320(12) . ?
C19 H19 0.9500 . ?
N1 N2 1.358(11) . ?
N3 N4 1.348(10) . ?
N4 Pd1 2.064(7) . ?
N5 Pd1 2.076(7) . ?
Cl1A Pd1 2.281(3) . ?
Cl1B Pd1 2.282(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
O1 C1 N2 124.6(9) . . ?
O1 C1 N3 119.6(9) . . ?
N2 C1 N3 115.6(8) . . ?
N1 C2 N4 125.8(9) . . ?
N1 C2 C15 117.8(9) . . ?
N4 C2 C15 116.3(9) . . ?
C4 C3 C8 118.8(10) . . ?
C4 C3 N3 119.0(9) . . ?
C8 C3 N3 122.3(9) . . ?
C5 C4 C3 121.0(10) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.5(10) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 118.8(11) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 121.5(11) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 119.4(11) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
C10 C9 C14 122.6(9) . . ?
C10 C9 N2 119.4(9) . . ?
C14 C9 N2 117.8(9) . . ?
C9 C10 C11 118.1(11) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C12 121.3(11) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.1(10) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 122.1(11) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C9 116.7(11) . . ?
C13 C14 H14 121.7 . . ?
C9 C14 H14 121.7 . . ?
C16 C15 N5 120.2(9) . . ?
C16 C15 C2 124.0(9) . . ?
N5 C15 C2 115.8(9) . . ?
C15 C16 C17 118.5(10) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.3(9) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N5 C19 C18 120.8(9) . . ?
N5 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C2 N1 N2 114.3(8) . . ?
N1 N2 C1 125.1(8) . . ?
N1 N2 C9 115.0(8) . . ?
C1 N2 C9 119.7(8) . . ?
N4 N3 C1 119.7(8) . . ?
N4 N3 C3 115.9(7) . . ?
C1 N3 C3 123.7(8) . . ?
N3 N4 C2 116.3(8) . . ?
N3 N4 Pd1 132.0(6) . . ?
C2 N4 Pd1 110.0(6) . . ?
C19 N5 C15 120.7(8) . . ?
C19 N5 Pd1 128.1(6) . . ?
C15 N5 Pd1 111.1(6) . . ?
N4 Pd1 N5 81.1(3) . . ?
N4 Pd1 Cl1A 95.9(2) . . ?
N5 Pd1 Cl1A 176.8(2) . . ?
N4 Pd1 Cl1B 173.8(2) . . ?
N5 Pd1 Cl1B 92.9(2) . . ?
Cl1A Pd1 Cl1B 90.04(10) . . ?

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
C8 C3 C4 C5 -2.6(16) . . . . ?
N3 C3 C4 C5 178.7(9) . . . . ?
C3 C4 C5 C6 2.0(16) . . . . ?
C4 C5 C6 C7 -0.4(17) . . . . ?
C5 C6 C7 C8 -0.5(18) . . . . ?
C6 C7 C8 C3 -0.1(18) . . . . ?
C4 C3 C8 C7 1.7(17) . . . . ?
N3 C3 C8 C7 -179.7(10) . . . . ?
C14 C9 C10 C11 -3.4(16) . . . . ?
N2 C9 C10 C11 -179.6(10) . . . . ?
C9 C10 C11 C12 2.4(18) . . . . ?
C10 C11 C12 C13 -1.4(18) . . . . ?
C11 C12 C13 C14 1.4(17) . . . . ?
C12 C13 C14 C9 -2.3(16) . . . . ?
C10 C9 C14 C13 3.3(15) . . . . ?
N2 C9 C14 C13 179.6(9) . . . . ?
N1 C2 C15 C16 -14.0(15) . . . . ?
N4 C2 C15 C16 165.7(9) . . . . ?
N1 C2 C15 N5 167.1(8) . . . . ?
N4 C2 C15 N5 -13.3(12) . . . . ?
N5 C15 C16 C17 2.1(14) . . . . ?
C2 C15 C16 C17 -176.8(9) . . . . ?
C15 C16 C17 C18 -1.9(15) . . . . ?
C16 C17 C18 C19 -0.3(15) . . . . ?
C17 C18 C19 N5 2.4(15) . . . . ?
N4 C2 N1 N2 3.8(14) . . . . ?
C15 C2 N1 N2 -176.6(8) . . . . ?
C2 N1 N2 C1 -10.2(13) . . . . ?
C2 N1 N2 C9 175.1(8) . . . . ?
O1 C1 N2 N1 -173.3(9) . . . . ?
N3 C1 N2 N1 1.4(14) . . . . ?
O1 C1 N2 C9 1.2(16) . . . . ?
N3 C1 N2 C9 175.9(8) . . . . ?
C10 C9 N2 N1 48.4(12) . . . . ?
C14 C9 N2 N1 -128.0(9) . . . . ?
C10 C9 N2 C1 -126.6(11) . . . . ?
C14 C9 N2 C1 57.0(12) . . . . ?
O1 C1 N3 N4 -170.5(9) . . . . ?
N2 C1 N3 N4 14.6(13) . . . . ?
O1 C1 N3 C3 19.6(15) . . . . ?
N2 C1 N3 C3 -155.3(9) . . . . ?
C4 C3 N3 N4 -29.2(14) . . . . ?
C8 C3 N3 N4 152.2(10) . . . . ?
C4 C3 N3 C1 141.1(10) . . . . ?
C8 C3 N3 C1 -37.5(16) . . . . ?
C1 N3 N4 C2 -20.3(12) . . . . ?
C3 N3 N4 C2 150.4(9) . . . . ?
C1 N3 N4 Pd1 143.0(8) . . . . ?
C3 N3 N4 Pd1 -46.3(11) . . . . ?
N1 C2 N4 N3 11.3(14) . . . . ?
C15 C2 N4 N3 -168.4(8) . . . . ?
N1 C2 N4 Pd1 -155.6(8) . . . . ?
C15 C2 N4 Pd1 24.8(10) . . . . ?
C18 C19 N5 C15 -2.2(13) . . . . ?
C18 C19 N5 Pd1 -177.0(7) . . . . ?
C16 C15 N5 C19 -0.1(13) . . . . ?
C2 C15 N5 C19 178.9(8) . . . . ?
C16 C15 N5 Pd1 175.5(7) . . . . ?
C2 C15 N5 Pd1 -5.5(10) . . . . ?
N3 N4 Pd1 N5 174.7(8) . . . . ?
C2 N4 Pd1 N5 -21.2(6) . . . . ?
N3 N4 Pd1 Cl1A -6.6(8) . . . . ?
C2 N4 Pd1 Cl1A 157.6(6) . . . . ?
N3 N4 Pd1 Cl1B -168.3(15) . . . . ?
C2 N4 Pd1 Cl1B -4(2) . . . . ?
C19 N5 Pd1 N4 -170.3(8) . . . . ?
C15 N5 Pd1 N4 14.4(6) . . . . ?
C19 N5 Pd1 Cl1A 167(3) . . . . ?
C15 N5 Pd1 Cl1A -8(4) . . . . ?
C19 N5 Pd1 Cl1B 11.5(7) . . . . ?
C15 N5 Pd1 Cl1B -163.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.179
_database_code_depnum_ccdc_archive 'CCDC 943811'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rh100

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 Cl2 N5 Pd'
_chemical_formula_weight         491.67

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'
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)/c

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

_cell_length_a                   8.4974(8)
_cell_length_b                   14.1240(13)
_cell_length_c                   15.4290(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.586(5)
_cell_angle_gamma                90.00
_cell_volume                     1825.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    2945
_cell_measurement_theta_min      6.90
_cell_measurement_theta_max      29.94

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30866
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         30.04
_reflns_number_total             5304
_reflns_number_gt                4857
_reflns_threshold_expression     >2\s(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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0191P)^2^+1.3188P] where P=(Fo^2^+2Fc^2^)/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         5304
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.95505(19) 0.12677(10) 0.11112(10) 0.0171(3) Uani 1 1 d . . .
H1A H 0.8994 0.0880 0.1501 0.020 Uiso 1 1 calc R . .
H1B H 1.0699 0.1102 0.1226 0.020 Uiso 1 1 calc R . .
C2 C 1.01022(17) 0.24432(10) -0.00757(10) 0.0152(3) Uani 1 1 d . . .
C3 C 0.79012(17) 0.25903(10) 0.15459(9) 0.0147(3) Uani 1 1 d . . .
C4 C 0.69433(18) 0.32625(11) 0.10566(10) 0.0177(3) Uani 1 1 d . . .
H4 H 0.7218 0.3502 0.0526 0.021 Uiso 1 1 calc R . .
C5 C 0.55770(19) 0.35804(11) 0.13522(11) 0.0203(3) Uani 1 1 d . . .
H5 H 0.4921 0.4045 0.1025 0.024 Uiso 1 1 calc R . .
C6 C 0.51643(19) 0.32241(12) 0.21217(11) 0.0219(3) Uani 1 1 d . . .
H6 H 0.4241 0.3452 0.2327 0.026 Uiso 1 1 calc R . .
C7 C 0.61093(19) 0.25305(12) 0.25914(11) 0.0215(3) Uani 1 1 d . . .
H7 H 0.5810 0.2273 0.3109 0.026 Uiso 1 1 calc R . .
C8 C 0.74821(18) 0.22132(11) 0.23108(10) 0.0180(3) Uani 1 1 d . . .
H8 H 0.8131 0.1744 0.2636 0.022 Uiso 1 1 calc R . .
C9 C 0.78067(17) 0.03528(10) -0.01228(10) 0.0158(3) Uani 1 1 d . . .
C10 C 0.70719(19) 0.03573(11) -0.10060(11) 0.0195(3) Uani 1 1 d . . .
H10 H 0.7310 0.0840 -0.1393 0.023 Uiso 1 1 calc R . .
C11 C 0.5995(2) -0.03515(12) -0.13064(11) 0.0223(3) Uani 1 1 d . . .
H11 H 0.5483 -0.0349 -0.1903 0.027 Uiso 1 1 calc R . .
C12 C 0.5650(2) -0.10708(12) -0.07460(12) 0.0228(3) Uani 1 1 d . . .
H12 H 0.4915 -0.1557 -0.0960 0.027 Uiso 1 1 calc R . .
C13 C 0.6386(2) -0.10681(11) 0.01225(12) 0.0219(3) Uani 1 1 d . . .
H13 H 0.6148 -0.1555 0.0505 0.026 Uiso 1 1 calc R . .
C14 C 0.74715(19) -0.03619(11) 0.04454(11) 0.0195(3) Uani 1 1 d . . .
H14 H 0.7976 -0.0366 0.1043 0.023 Uiso 1 1 calc R . .
C15 C 1.10192(17) 0.29862(10) -0.06326(10) 0.0150(3) Uani 1 1 d . . .
C16 C 1.12399(18) 0.26836(11) -0.14584(10) 0.0174(3) Uani 1 1 d . . .
H16 H 1.0737 0.2124 -0.1710 0.021 Uiso 1 1 calc R . .
C17 C 1.22120(19) 0.32161(11) -0.19084(10) 0.0191(3) Uani 1 1 d . . .
H17 H 1.2380 0.3030 -0.2478 0.023 Uiso 1 1 calc R . .
C18 C 1.2936(2) 0.40243(12) -0.15176(11) 0.0225(3) Uani 1 1 d . . .
H18 H 1.3626 0.4390 -0.1810 0.027 Uiso 1 1 calc R . .
C19 C 1.2642(2) 0.42915(11) -0.06959(10) 0.0193(3) Uani 1 1 d . . .
H19 H 1.3127 0.4851 -0.0434 0.023 Uiso 1 1 calc R . .
N1 N 0.94091(16) 0.16411(9) -0.04023(9) 0.0174(2) Uani 1 1 d . . .
N2 N 0.88767(16) 0.10847(9) 0.01861(8) 0.0165(2) Uani 1 1 d . . .
N3 N 0.93393(15) 0.22687(9) 0.12770(8) 0.0153(2) Uani 1 1 d . . .
N4 N 0.99865(15) 0.28405(9) 0.07008(8) 0.0146(2) Uani 1 1 d . . .
N5 N 1.16956(15) 0.37858(9) -0.02606(8) 0.0146(2) Uani 1 1 d . . .
Cl1A Cl 1.25256(5) 0.54932(2) 0.10602(2) 0.01931(7) Uani 1 1 d . . .
Cl1B Cl 1.03586(5) 0.43839(3) 0.22623(2) 0.01965(7) Uani 1 1 d . . .
Pd1 Pd 1.110474(13) 0.410447(7) 0.092807(7) 0.01261(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0205(7) 0.0134(6) 0.0164(7) 0.0005(5) 0.0003(5) 0.0011(5)
C2 0.0135(6) 0.0159(6) 0.0161(6) 0.0001(5) 0.0016(5) -0.0005(5)
C3 0.0159(6) 0.0132(6) 0.0146(6) -0.0008(5) 0.0017(5) -0.0025(5)
C4 0.0192(7) 0.0147(6) 0.0191(7) 0.0031(5) 0.0029(6) -0.0012(5)
C5 0.0178(7) 0.0150(6) 0.0276(8) 0.0021(6) 0.0025(6) 0.0001(5)
C6 0.0179(7) 0.0215(7) 0.0276(8) -0.0034(6) 0.0073(6) -0.0025(6)
C7 0.0221(8) 0.0248(8) 0.0188(7) 0.0006(6) 0.0065(6) -0.0049(6)
C8 0.0187(7) 0.0192(7) 0.0157(7) 0.0021(5) 0.0013(5) -0.0026(5)
C9 0.0138(6) 0.0137(6) 0.0201(7) -0.0029(5) 0.0036(5) -0.0004(5)
C10 0.0201(7) 0.0200(7) 0.0190(7) -0.0019(6) 0.0053(6) -0.0022(6)
C11 0.0222(8) 0.0244(8) 0.0204(7) -0.0054(6) 0.0041(6) -0.0035(6)
C12 0.0194(7) 0.0186(7) 0.0306(9) -0.0059(6) 0.0051(6) -0.0038(6)
C13 0.0208(7) 0.0151(7) 0.0303(8) 0.0024(6) 0.0053(6) 0.0001(6)
C14 0.0192(7) 0.0169(7) 0.0220(7) 0.0016(6) 0.0024(6) 0.0010(5)
C15 0.0130(6) 0.0149(6) 0.0168(7) 0.0003(5) 0.0017(5) 0.0007(5)
C16 0.0179(7) 0.0173(7) 0.0165(7) -0.0021(5) 0.0015(5) 0.0003(5)
C17 0.0209(7) 0.0222(7) 0.0144(7) 0.0005(6) 0.0038(6) 0.0024(6)
C18 0.0265(8) 0.0234(8) 0.0194(7) 0.0009(6) 0.0090(6) -0.0034(6)
C19 0.0244(8) 0.0163(7) 0.0183(7) -0.0006(5) 0.0065(6) -0.0040(6)
N1 0.0192(6) 0.0161(6) 0.0172(6) -0.0020(5) 0.0044(5) -0.0034(5)
N2 0.0186(6) 0.0152(6) 0.0157(6) -0.0008(4) 0.0031(5) -0.0017(5)
N3 0.0181(6) 0.0121(5) 0.0160(6) 0.0013(4) 0.0042(5) -0.0002(4)
N4 0.0158(6) 0.0129(5) 0.0155(6) 0.0003(4) 0.0037(4) -0.0018(4)
N5 0.0155(6) 0.0132(5) 0.0152(6) -0.0004(4) 0.0029(4) 0.0003(4)
Cl1A 0.02392(18) 0.01390(15) 0.02091(17) -0.00358(12) 0.00602(14) -0.00431(13)
Cl1B 0.02718(19) 0.01843(16) 0.01391(15) -0.00139(12) 0.00507(13) -0.00189(13)
Pd1 0.01440(6) 0.01091(5) 0.01249(5) -0.00047(4) 0.00216(4) -0.00011(4)

_geom_special_details            
; 
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell s.u.'s are taken 
 into account individually in the estimation of s.u.'s in distances, angles 
 and torsion angles; correlations between s.u.'s in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N3 1.4532(19) . ?
C1 N2 1.4696(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.3361(19) . ?
C2 N4 1.3413(19) . ?
C2 C15 1.469(2) . ?
C3 C4 1.389(2) . ?
C3 C8 1.394(2) . ?
C3 N3 1.4285(19) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.397(2) . ?
C9 C10 1.401(2) . ?
C9 N2 1.4065(19) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N5 1.3510(19) . ?
C15 C16 1.386(2) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 N5 1.3371(19) . ?
C19 H19 0.9500 . ?
N1 N2 1.3353(18) . ?
N3 N4 1.3813(17) . ?
N4 Pd1 2.0253(12) . ?
N5 Pd1 2.0310(12) . ?
Cl1A Pd1 2.2945(4) . ?
Cl1B Pd1 2.2869(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
N3 C1 N2 107.61(12) . . ?
N3 C1 H1A 110.2 . . ?
N2 C1 H1A 110.2 . . ?
N3 C1 H1B 110.2 . . ?
N2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 N4 126.75(13) . . ?
N1 C2 C15 117.76(13) . . ?
N4 C2 C15 115.40(13) . . ?
C4 C3 C8 120.81(14) . . ?
C4 C3 N3 120.78(13) . . ?
C8 C3 N3 118.41(13) . . ?
C3 C4 C5 119.22(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.49(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.67(15) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.54(15) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 119.23(14) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
C14 C9 C10 120.60(14) . . ?
C14 C9 N2 120.42(14) . . ?
C10 C9 N2 118.97(14) . . ?
C11 C10 C9 119.04(15) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.97(16) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.40(15) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.98(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.01(15) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
N5 C15 C16 122.36(14) . . ?
N5 C15 C2 114.69(13) . . ?
C16 C15 C2 122.89(14) . . ?
C15 C16 C17 118.45(14) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 119.17(14) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.21(15) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N5 C19 C18 121.97(15) . . ?
N5 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N2 N1 C2 114.87(13) . . ?
N1 N2 C9 118.38(13) . . ?
N1 N2 C1 115.81(12) . . ?
C9 N2 C1 125.71(13) . . ?
N4 N3 C3 116.91(12) . . ?
N4 N3 C1 112.42(12) . . ?
C3 N3 C1 119.82(12) . . ?
C2 N4 N3 115.24(12) . . ?
C2 N4 Pd1 114.92(10) . . ?
N3 N4 Pd1 129.02(9) . . ?
C19 N5 C15 118.82(13) . . ?
C19 N5 Pd1 126.51(11) . . ?
C15 N5 Pd1 114.66(10) . . ?
N4 Pd1 N5 80.08(5) . . ?
N4 Pd1 Cl1B 96.63(4) . . ?
N5 Pd1 Cl1B 176.71(4) . . ?
N4 Pd1 Cl1A 173.55(4) . . ?
N5 Pd1 Cl1A 93.68(4) . . ?
Cl1B Pd1 Cl1A 89.611(14) . . ?

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
C8 C3 C4 C5 2.0(2) . . . . ?
N3 C3 C4 C5 -178.06(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C5 C6 C7 C8 1.9(2) . . . . ?
C6 C7 C8 C3 -0.6(2) . . . . ?
C4 C3 C8 C7 -1.3(2) . . . . ?
N3 C3 C8 C7 178.69(14) . . . . ?
C14 C9 C10 C11 0.7(2) . . . . ?
N2 C9 C10 C11 -178.71(14) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C9 0.3(2) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
N2 C9 C14 C13 178.93(14) . . . . ?
N1 C2 C15 N5 -179.63(13) . . . . ?
N4 C2 C15 N5 3.64(19) . . . . ?
N1 C2 C15 C16 -2.5(2) . . . . ?
N4 C2 C15 C16 -179.25(14) . . . . ?
N5 C15 C16 C17 1.1(2) . . . . ?
C2 C15 C16 C17 -175.82(14) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 -1.4(2) . . . . ?
C17 C18 C19 N5 0.9(3) . . . . ?
N4 C2 N1 N2 -16.7(2) . . . . ?
C15 C2 N1 N2 166.94(13) . . . . ?
C2 N1 N2 C9 164.86(13) . . . . ?
C2 N1 N2 C1 -18.51(19) . . . . ?
C14 C9 N2 N1 166.82(14) . . . . ?
C10 C9 N2 N1 -13.8(2) . . . . ?
C14 C9 N2 C1 -9.4(2) . . . . ?
C10 C9 N2 C1 169.94(14) . . . . ?
N3 C1 N2 N1 52.80(17) . . . . ?
N3 C1 N2 C9 -130.86(14) . . . . ?
C4 C3 N3 N4 19.77(19) . . . . ?
C8 C3 N3 N4 -160.25(13) . . . . ?
C4 C3 N3 C1 -121.84(15) . . . . ?
C8 C3 N3 C1 58.14(18) . . . . ?
N2 C1 N3 N4 -55.01(16) . . . . ?
N2 C1 N3 C3 88.18(15) . . . . ?
N1 C2 N4 N3 13.1(2) . . . . ?
C15 C2 N4 N3 -170.53(12) . . . . ?
N1 C2 N4 Pd1 -176.31(12) . . . . ?
C15 C2 N4 Pd1 0.08(17) . . . . ?
C3 N3 N4 C2 -119.15(14) . . . . ?
C1 N3 N4 C2 25.20(17) . . . . ?
C3 N3 N4 Pd1 71.83(16) . . . . ?
C1 N3 N4 Pd1 -143.82(11) . . . . ?
C18 C19 N5 C15 0.6(2) . . . . ?
C18 C19 N5 Pd1 -178.21(12) . . . . ?
C16 C15 N5 C19 -1.6(2) . . . . ?
C2 C15 N5 C19 175.52(13) . . . . ?
C16 C15 N5 Pd1 177.32(11) . . . . ?
C2 C15 N5 Pd1 -5.55(16) . . . . ?
C2 N4 Pd1 N5 -2.33(10) . . . . ?
N3 N4 Pd1 N5 166.72(13) . . . . ?
C2 N4 Pd1 Cl1B 177.63(10) . . . . ?
N3 N4 Pd1 Cl1B -13.32(12) . . . . ?
C2 N4 Pd1 Cl1A -17.0(4) . . . . ?
N3 N4 Pd1 Cl1A 152.0(3) . . . . ?
C19 N5 Pd1 N4 -176.80(14) . . . . ?
C15 N5 Pd1 N4 4.37(10) . . . . ?
C19 N5 Pd1 Cl1B -177.6(6) . . . . ?
C15 N5 Pd1 Cl1B 3.6(7) . . . . ?
C19 N5 Pd1 Cl1A 1.56(13) . . . . ?
C15 N5 Pd1 Cl1A -177.27(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 943812'