data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Liu, Shiuh-Tzung'
_publ_contact_author_email       stliu@ntu.edu.tw

_publ_section_title              
;
Palladium(II) complexes based
on 1,8-naphthyridine functionalized N-heterocyclic carbenes
(NHC) and their catalytic activity
;
loop_
_publ_author_name
'Yung-Hung Chang'
'Zu-Yin Liu'
'Yi-Hung Liu'
'Shie-Ming Peng'
;
Jwu-Ting Chen
;
'Shiuh-Tzung Liu'

# Attachment '- Complex 4-ic13958.cif'

data_ic13958
_database_code_depnum_ccdc_archive 'CCDC 787630'
#TrackingRef '- Complex 4-ic13958.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Cl2 N4 Pd'
_chemical_formula_weight         481.69

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           Trigonal
_symmetry_space_group_name_H-M   P3(1)

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

_cell_length_a                   8.9076(3)
_cell_length_b                   8.9076(3)
_cell_length_c                   21.4007(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1470.55(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3691
_cell_measurement_theta_min      3.7966
_cell_measurement_theta_max      30.1020

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5506
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3824
_reflns_number_gt                3510
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^ > 2sigma(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^)+(0.0472P)^2^+0.3836P] 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   -0.08(3)
_refine_ls_number_reflns         3824
_refine_ls_number_parameters     236
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.93096(4) 0.46171(4) 0.586021(19) 0.01531(9) Uani 1 1 d . . .
Cl1 Cl 1.09418(17) 0.71084(16) 0.64630(5) 0.0248(3) Uani 1 1 d . . .
Cl2 Cl 0.82830(17) 0.60356(16) 0.52623(6) 0.0250(3) Uani 1 1 d . . .
N1 N 1.0180(5) 0.3203(5) 0.63483(18) 0.0159(8) Uani 1 1 d . . .
N2 N 0.8721(5) 0.1312(5) 0.55598(18) 0.0177(8) Uani 1 1 d . . .
N3 N 0.7168(5) 0.1697(5) 0.48750(18) 0.0197(8) Uani 1 1 d . . .
C1 C 1.1128(6) 0.3695(6) 0.6880(2) 0.0187(9) Uani 1 1 d . . .
H1A H 1.1434 0.4779 0.7066 0.022 Uiso 1 1 calc R . .
C2 C 1.1655(6) 0.2630(7) 0.7156(2) 0.0218(11) Uani 1 1 d . . .
H2A H 1.2314 0.2986 0.7531 0.026 Uiso 1 1 calc R . .
C3 C 1.1229(7) 0.1058(7) 0.6891(2) 0.0269(11) Uani 1 1 d . . .
H3A H 1.1603 0.0333 0.7078 0.032 Uiso 1 1 calc R . .
C4 C 1.0240(7) 0.0542(7) 0.6345(2) 0.0226(11) Uani 1 1 d . . .
H4A H 0.9920 -0.0535 0.6150 0.027 Uiso 1 1 calc R . .
C5 C 0.9748(6) 0.1666(6) 0.6101(2) 0.0194(10) Uani 1 1 d . . .
C6 C 0.8187(6) 0.2461(6) 0.5367(2) 0.0154(10) Uani 1 1 d . . .
C7 C 0.7990(7) -0.0155(6) 0.5179(2) 0.0247(11) Uani 1 1 d . . .
H7A H 0.8124 -0.1143 0.5219 0.030 Uiso 1 1 calc R . .
C8 C 0.7069(8) 0.0110(7) 0.4751(2) 0.0271(12) Uani 1 1 d . . .
H8A H 0.6448 -0.0651 0.4416 0.033 Uiso 1 1 calc R . .
C9 C 0.6267(6) 0.2366(6) 0.4511(2) 0.0208(10) Uani 1 1 d . . .
C10 C 0.4608(6) 0.1972(6) 0.4691(2) 0.0206(10) Uani 1 1 d . . .
C11 C 0.3774(7) 0.2631(7) 0.4326(2) 0.0239(10) Uani 1 1 d . . .
H11A H 0.2639 0.2378 0.4438 0.029 Uiso 1 1 calc R . .
C12 C 0.4558(7) 0.3651(6) 0.3799(2) 0.0241(11) Uani 1 1 d . . .
C13 C 0.6211(7) 0.3975(6) 0.3631(2) 0.0255(11) Uani 1 1 d . . .
H13A H 0.6747 0.4661 0.3271 0.031 Uiso 1 1 calc R . .
C14 C 0.7115(6) 0.3326(6) 0.3974(2) 0.0224(10) Uani 1 1 d . . .
C15 C 0.3705(7) 0.0848(8) 0.5248(2) 0.0316(12) Uani 1 1 d . . .
H15A H 0.4473 0.0503 0.5450 0.047 Uiso 1 1 calc R . .
H15B H 0.2642 -0.0188 0.5111 0.047 Uiso 1 1 calc R . .
H15C H 0.3410 0.1498 0.5545 0.047 Uiso 1 1 calc R . .
C16 C 0.3640(8) 0.4358(7) 0.3423(2) 0.0311(12) Uani 1 1 d . . .
H16A H 0.4379 0.5043 0.3074 0.047 Uiso 1 1 calc R . .
H16B H 0.3382 0.5097 0.3688 0.047 Uiso 1 1 calc R . .
H16C H 0.2556 0.3398 0.3259 0.047 Uiso 1 1 calc R . .
C17 C 0.8864(7) 0.3642(8) 0.3786(3) 0.0342(13) Uani 1 1 d . . .
H17A H 0.9236 0.4342 0.3404 0.051 Uiso 1 1 calc R . .
H17B H 0.8808 0.2530 0.3709 0.051 Uiso 1 1 calc R . .
H17C H 0.9696 0.4261 0.4122 0.051 Uiso 1 1 calc R . .
N4 N 1.2920(7) 0.6481(8) 0.4656(3) 0.0461(14) Uani 1 1 d . . .
C18 C 1.3385(7) 0.6040(8) 0.5077(3) 0.0327(12) Uani 1 1 d . . .
C19 C 1.4043(8) 0.5505(9) 0.5602(3) 0.0392(14) Uani 1 1 d . . .
H19A H 1.3411 0.4237 0.5630 0.059 Uiso 1 1 calc R . .
H19B H 1.3881 0.5995 0.5989 0.059 Uiso 1 1 calc R . .
H19C H 1.5279 0.5921 0.5540 0.059 Uiso 1 1 calc R . .

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
Pd1 0.01755(19) 0.01306(18) 0.01717(14) -0.00019(15) 0.00092(15) 0.00905(16)
Cl1 0.0289(7) 0.0178(6) 0.0279(6) -0.0061(5) -0.0060(5) 0.0118(6)
Cl2 0.0320(7) 0.0206(6) 0.0286(6) -0.0012(5) -0.0057(5) 0.0177(6)
N1 0.015(2) 0.015(2) 0.0173(18) -0.0005(16) 0.0004(16) 0.0066(17)
N2 0.020(2) 0.0133(19) 0.0231(19) 0.0013(16) 0.0043(16) 0.0110(17)
N3 0.022(2) 0.021(2) 0.021(2) -0.0034(16) -0.0026(16) 0.0141(18)
C1 0.016(2) 0.020(2) 0.018(2) 0.0016(18) -0.0003(19) 0.007(2)
C2 0.017(2) 0.023(3) 0.022(2) 0.005(2) -0.004(2) 0.006(2)
C3 0.033(3) 0.028(3) 0.030(3) 0.007(2) 0.003(2) 0.023(2)
C4 0.024(3) 0.022(3) 0.027(3) 0.000(2) 0.002(2) 0.015(2)
C5 0.018(2) 0.020(2) 0.022(2) 0.0006(19) 0.0018(19) 0.011(2)
C6 0.015(2) 0.016(2) 0.020(2) 0.0030(19) 0.0071(19) 0.011(2)
C7 0.031(3) 0.017(2) 0.031(3) -0.002(2) 0.000(2) 0.016(2)
C8 0.036(3) 0.021(3) 0.026(3) -0.011(2) -0.009(2) 0.015(2)
C9 0.021(2) 0.021(3) 0.019(2) -0.0054(19) -0.006(2) 0.010(2)
C10 0.021(2) 0.021(2) 0.019(2) -0.0047(19) -0.0047(19) 0.010(2)
C11 0.028(3) 0.026(3) 0.023(2) -0.007(2) -0.001(2) 0.017(2)
C12 0.036(3) 0.022(3) 0.017(2) -0.006(2) -0.008(2) 0.017(2)
C13 0.030(3) 0.020(3) 0.022(2) 0.002(2) 0.000(2) 0.008(2)
C14 0.024(3) 0.015(2) 0.020(2) -0.0020(19) -0.002(2) 0.004(2)
C15 0.034(3) 0.043(3) 0.024(3) 0.003(2) 0.004(2) 0.023(3)
C16 0.048(3) 0.022(3) 0.031(3) -0.003(2) -0.011(3) 0.023(3)
C17 0.030(3) 0.039(3) 0.032(3) 0.006(3) 0.008(2) 0.016(3)
N4 0.043(3) 0.056(4) 0.045(3) 0.003(3) -0.001(3) 0.029(3)
C18 0.028(3) 0.034(3) 0.037(3) 0.003(3) 0.006(2) 0.016(3)
C19 0.034(3) 0.047(4) 0.036(3) 0.008(3) 0.003(3) 0.020(3)

_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 C6 1.971(5) . ?
Pd1 N1 2.062(4) . ?
Pd1 Cl2 2.2859(12) . ?
Pd1 Cl1 2.3402(12) . ?
N1 C5 1.333(6) . ?
N1 C1 1.354(6) . ?
N2 C6 1.389(6) . ?
N2 C7 1.394(6) . ?
N2 C5 1.410(6) . ?
N3 C6 1.333(6) . ?
N3 C8 1.397(6) . ?
N3 C9 1.443(6) . ?
C1 C2 1.383(7) . ?
C2 C3 1.377(7) . ?
C3 C4 1.395(7) . ?
C4 C5 1.381(7) . ?
C7 C8 1.328(7) . ?
C9 C10 1.391(7) . ?
C9 C14 1.407(7) . ?
C10 C11 1.395(7) . ?
C10 C15 1.504(7) . ?
C11 C12 1.397(7) . ?
C12 C13 1.398(7) . ?
C12 C16 1.493(7) . ?
C13 C14 1.409(7) . ?
C14 C17 1.494(7) . ?
N4 C18 1.140(8) . ?
C18 C19 1.453(8) . ?

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
C6 Pd1 N1 80.71(17) . . ?
C6 Pd1 Cl2 95.20(14) . . ?
N1 Pd1 Cl2 175.81(12) . . ?
C6 Pd1 Cl1 172.54(14) . . ?
N1 Pd1 Cl1 93.14(11) . . ?
Cl2 Pd1 Cl1 90.86(4) . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Pd1 115.0(3) . . ?
C1 N1 Pd1 126.4(3) . . ?
C6 N2 C7 110.2(4) . . ?
C6 N2 C5 120.1(4) . . ?
C7 N2 C5 129.5(4) . . ?
C6 N3 C8 110.4(4) . . ?
C6 N3 C9 126.3(4) . . ?
C8 N3 C9 123.3(4) . . ?
N1 C1 C2 120.6(4) . . ?
C3 C2 C1 120.4(5) . . ?
C2 C3 C4 119.2(5) . . ?
C5 C4 C3 117.1(5) . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 N2 112.2(4) . . ?
C4 C5 N2 123.6(4) . . ?
N3 C6 N2 104.8(4) . . ?
N3 C6 Pd1 143.6(4) . . ?
N2 C6 Pd1 111.4(3) . . ?
C8 C7 N2 106.1(4) . . ?
C7 C8 N3 108.4(4) . . ?
C10 C9 C14 124.0(4) . . ?
C10 C9 N3 119.1(4) . . ?
C14 C9 N3 116.8(4) . . ?
C9 C10 C11 117.4(4) . . ?
C9 C10 C15 122.3(4) . . ?
C11 C10 C15 120.3(5) . . ?
C10 C11 C12 121.9(5) . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 C16 120.5(5) . . ?
C13 C12 C16 121.1(5) . . ?
C12 C13 C14 122.7(5) . . ?
C9 C14 C13 115.6(5) . . ?
C9 C14 C17 121.8(5) . . ?
C13 C14 C17 122.6(5) . . ?
N4 C18 C19 177.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.099


# Attachment '- Complex 3-ic14408.cif'

data_ic14408
_database_code_depnum_ccdc_archive 'CCDC 787631'
#TrackingRef '- Complex 3-ic14408.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            nsy
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H77 Cl2 I4 N12 O1.50 Pd2'
_chemical_formula_weight         1913.75

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.3869(6)
_cell_length_b                   19.3940(4)
_cell_length_c                   28.0844(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.310(3)
_cell_angle_gamma                90.00
_cell_volume                     15419.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16282
_cell_measurement_theta_min      3.1068
_cell_measurement_theta_max      29.1770

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7496
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37292
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.50
_reflns_number_total             17677
_reflns_number_gt                11049
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^ > 2sigma(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^)+(0.1000P)^2^+0.0000P] 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         17677
_refine_ls_number_parameters     791
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.135
_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 0.109574(16) 0.32376(3) 0.40416(2) 0.03025(13) Uani 1 1 d . . .
Pd2 Pd 0.246816(19) 0.32372(3) 0.17488(2) 0.03585(15) Uani 1 1 d . . .
I1 I 0.190977(16) 0.30032(3) 0.39642(2) 0.04975(16) Uani 1 1 d . . .
I2 I 0.023007(15) 0.35628(3) 0.39386(2) 0.04020(14) Uani 1 1 d . . .
I3 I 0.27189(2) 0.30443(4) 0.27338(2) 0.05941(18) Uani 1 1 d . . .
I4 I 0.19990(2) 0.34646(3) 0.078303(19) 0.04939(16) Uani 1 1 d . . .
N1 N 0.1443(2) 0.4570(3) 0.4632(2) 0.0394(14) Uani 1 1 d . . .
N2 N 0.1366(2) 0.4707(3) 0.3862(2) 0.0338(13) Uani 1 1 d . . .
N3 N 0.1644(2) 0.4745(3) 0.3192(2) 0.0357(13) Uani 1 1 d . . .
N4 N 0.1979(2) 0.4750(3) 0.2574(2) 0.0353(13) Uani 1 1 d . . .
N5 N 0.2356(2) 0.4741(3) 0.1997(2) 0.0415(15) Uani 1 1 d . . .
N6 N 0.2982(2) 0.4620(4) 0.1825(3) 0.0536(19) Uani 1 1 d . . .
N7 N 0.0969(2) 0.1753(3) 0.4333(3) 0.0457(16) Uani 1 1 d . . .
N8 N 0.1018(2) 0.1776(3) 0.3597(3) 0.0435(16) Uani 1 1 d . . .
N9 N 0.1321(2) 0.1723(3) 0.2939(2) 0.0376(14) Uani 1 1 d . . .
N10 N 0.1684(2) 0.1723(3) 0.2348(2) 0.0390(14) Uani 1 1 d . . .
N11 N 0.2102(2) 0.1770(3) 0.1800(2) 0.0377(14) Uani 1 1 d . . .
N12 N 0.2689(2) 0.1757(3) 0.1558(2) 0.0393(14) Uani 1 1 d . . .
C1 C 0.1430(3) 0.4327(4) 0.5125(3) 0.0459(19) Uani 1 1 d . . .
C2 C 0.1815(3) 0.3975(5) 0.5449(3) 0.053(2) Uani 1 1 d . . .
C3 C 0.1790(4) 0.3770(6) 0.5908(3) 0.064(3) Uani 1 1 d . . .
H3A H 0.2046 0.3511 0.6135 0.077 Uiso 1 1 calc R . .
C4 C 0.1408(4) 0.3922(5) 0.6058(3) 0.058(2) Uani 1 1 d . . .
C5 C 0.1055(3) 0.4322(5) 0.5734(4) 0.055(2) Uani 1 1 d . . .
H5A H 0.0805 0.4460 0.5840 0.066 Uiso 1 1 calc R . .
C6 C 0.1044(3) 0.4539(4) 0.5254(3) 0.048(2) Uani 1 1 d . . .
C7 C 0.1297(2) 0.4236(4) 0.4189(3) 0.0304(14) Uani 1 1 d . . .
C8 C 0.1599(3) 0.5240(4) 0.4591(3) 0.049(2) Uani 1 1 d . . .
H8A H 0.1714 0.5569 0.4858 0.059 Uiso 1 1 calc R . .
C9 C 0.1554(3) 0.5330(4) 0.4101(3) 0.046(2) Uani 1 1 d . . .
H9A H 0.1633 0.5727 0.3951 0.056 Uiso 1 1 calc R . .
C10 C 0.1286(2) 0.4602(4) 0.3328(3) 0.0350(16) Uani 1 1 d . . .
C11 C 0.0826(3) 0.4403(3) 0.2993(3) 0.0367(16) Uani 1 1 d . . .
H11A H 0.0578 0.4313 0.3115 0.044 Uiso 1 1 calc R . .
C12 C 0.0759(2) 0.4349(4) 0.2480(3) 0.0379(16) Uani 1 1 d . . .
H12A H 0.0456 0.4241 0.2236 0.045 Uiso 1 1 calc R . .
C13 C 0.1144(2) 0.4456(4) 0.2323(3) 0.0341(15) Uani 1 1 d . . .
C14 C 0.1583(2) 0.4655(3) 0.2691(3) 0.0334(15) Uani 1 1 d . . .
C15 C 0.1117(3) 0.4370(4) 0.1810(3) 0.0382(16) Uani 1 1 d . . .
H15A H 0.0824 0.4267 0.1546 0.046 Uiso 1 1 calc R . .
C16 C 0.1516(3) 0.4436(4) 0.1702(3) 0.0394(17) Uani 1 1 d . . .
H16A H 0.1512 0.4352 0.1367 0.047 Uiso 1 1 calc R . .
C17 C 0.1935(3) 0.4630(4) 0.2098(3) 0.0350(16) Uani 1 1 d . . .
C18 C 0.2606(3) 0.4248(4) 0.1859(3) 0.0442(19) Uani 1 1 d . . .
C19 C 0.2579(3) 0.5393(5) 0.2054(3) 0.052(2) Uani 1 1 d . . .
H19A H 0.2475 0.5808 0.2159 0.062 Uiso 1 1 calc R . .
C20 C 0.2955(3) 0.5315(5) 0.1935(3) 0.054(2) Uani 1 1 d . . .
H20A H 0.3169 0.5668 0.1926 0.065 Uiso 1 1 calc R . .
C21 C 0.3393(3) 0.4324(6) 0.1735(4) 0.065(3) Uani 1 1 d . . .
C22 C 0.3406(4) 0.4360(6) 0.1252(5) 0.077(4) Uani 1 1 d . . .
C23 C 0.3816(4) 0.4147(7) 0.1186(6) 0.101(3) Uani 1 1 d U . .
H23A H 0.3832 0.4153 0.0854 0.121 Uiso 1 1 calc R . .
C24 C 0.4170(5) 0.3946(8) 0.1565(7) 0.109(3) Uani 1 1 d U . .
C25 C 0.4180(4) 0.3900(8) 0.2076(6) 0.117(3) Uani 1 1 d U . .
H25A H 0.4449 0.3733 0.2348 0.141 Uiso 1 1 calc R . .
C26 C 0.3766(4) 0.4115(8) 0.2159(6) 0.097(4) Uani 1 1 d . . .
C27 C 0.2243(3) 0.3827(6) 0.5317(4) 0.070(3) Uani 1 1 d . . .
H27A H 0.2194 0.4011 0.4977 0.105 Uiso 1 1 calc R . .
H27B H 0.2293 0.3327 0.5319 0.105 Uiso 1 1 calc R . .
H27C H 0.2520 0.4046 0.5570 0.105 Uiso 1 1 calc R . .
C28 C 0.1401(5) 0.3687(6) 0.6569(4) 0.083(3) Uani 1 1 d . . .
H28A H 0.1108 0.3841 0.6605 0.124 Uiso 1 1 calc R . .
H28B H 0.1672 0.3884 0.6844 0.124 Uiso 1 1 calc R . .
H28C H 0.1419 0.3182 0.6588 0.124 Uiso 1 1 calc R . .
C29 C 0.0673(3) 0.4992(5) 0.4933(4) 0.057(2) Uani 1 1 d . . .
H29A H 0.0727 0.5091 0.4617 0.086 Uiso 1 1 calc R . .
H29B H 0.0676 0.5423 0.5116 0.086 Uiso 1 1 calc R . .
H29C H 0.0366 0.4765 0.4851 0.086 Uiso 1 1 calc R . .
C30 C 0.3006(5) 0.4643(7) 0.0792(5) 0.094(4) Uani 1 1 d U . .
H30A H 0.3091 0.4612 0.0489 0.141 Uiso 1 1 calc R . .
H30B H 0.2949 0.5126 0.0855 0.141 Uiso 1 1 calc R . .
H30C H 0.2719 0.4374 0.0738 0.141 Uiso 1 1 calc R . .
C31 C 0.4667(5) 0.3700(9) 0.1542(7) 0.139(5) Uani 1 1 d U . .
H31A H 0.4657 0.3737 0.1190 0.208 Uiso 1 1 calc R . .
H31B H 0.4727 0.3220 0.1657 0.208 Uiso 1 1 calc R . .
H31C H 0.4920 0.3994 0.1766 0.208 Uiso 1 1 calc R . .
C32 C 0.3772(4) 0.4126(9) 0.2708(6) 0.124(5) Uani 1 1 d U . .
H32A H 0.3468 0.4293 0.2707 0.187 Uiso 1 1 calc R . .
H32B H 0.4025 0.4432 0.2918 0.187 Uiso 1 1 calc R . .
H32C H 0.3828 0.3658 0.2850 0.187 Uiso 1 1 calc R . .
C33 C 0.0877(3) 0.1926(5) 0.4791(3) 0.0522(18) Uani 1 1 d U . .
C34 C 0.0412(3) 0.1874(4) 0.4769(3) 0.050(2) Uani 1 1 d . . .
C35 C 0.0339(3) 0.1981(5) 0.5225(4) 0.0614(19) Uani 1 1 d U . .
H35A H 0.0027 0.1950 0.5224 0.074 Uiso 1 1 calc R . .
C36 C 0.0690(4) 0.2126(6) 0.5665(4) 0.068(2) Uani 1 1 d U . .
C37 C 0.1150(3) 0.2143(5) 0.5678(4) 0.068(2) Uani 1 1 d U . .
H37A H 0.1402 0.2220 0.5994 0.081 Uiso 1 1 calc R . .
C38 C 0.1250(3) 0.2051(5) 0.5238(4) 0.057(2) Uani 1 1 d . . .
C39 C 0.0982(2) 0.2203(4) 0.3965(3) 0.0350(16) Uani 1 1 d . . .
C40 C 0.1023(3) 0.1055(5) 0.4197(4) 0.061(3) Uani 1 1 d . . .
H40A H 0.1036 0.0655 0.4397 0.073 Uiso 1 1 calc R . .
C41 C 0.1054(3) 0.1077(4) 0.3742(4) 0.054(2) Uani 1 1 d . . .
H41A H 0.1092 0.0695 0.3549 0.065 Uiso 1 1 calc R . .
C42 C 0.1013(3) 0.2008(4) 0.3111(3) 0.0392(17) Uani 1 1 d . . .
C43 C 0.0658(2) 0.2479(4) 0.2840(3) 0.0388(17) Uani 1 1 d . . .
H43A H 0.0437 0.2649 0.2978 0.047 Uiso 1 1 calc R . .
C44 C 0.0646(2) 0.2675(4) 0.2381(3) 0.0418(18) Uani 1 1 d . . .
H44A H 0.0401 0.2976 0.2181 0.050 Uiso 1 1 calc R . .
C45 C 0.0985(2) 0.2448(4) 0.2186(3) 0.0349(16) Uani 1 1 d . . .
C46 C 0.1326(2) 0.1967(3) 0.2491(3) 0.0354(16) Uani 1 1 d . . .
C47 C 0.1019(3) 0.2673(4) 0.1724(3) 0.0388(17) Uani 1 1 d . . .
H47A H 0.0785 0.2970 0.1504 0.047 Uiso 1 1 calc R . .
C48 C 0.1389(2) 0.2464(4) 0.1593(3) 0.0397(17) Uani 1 1 d . . .
H48A H 0.1427 0.2624 0.1291 0.048 Uiso 1 1 calc R . .
C49 C 0.1713(3) 0.1997(4) 0.1932(3) 0.0374(16) Uani 1 1 d . . .
C50 C 0.2388(3) 0.2189(4) 0.1661(3) 0.0366(16) Uani 1 1 d . . .
C51 C 0.2218(3) 0.1074(4) 0.1786(3) 0.050(2) Uani 1 1 d . . .
H51A H 0.2069 0.0684 0.1866 0.060 Uiso 1 1 calc R . .
C52 C 0.2593(3) 0.1085(5) 0.1632(3) 0.053(2) Uani 1 1 d . . .
H52A H 0.2760 0.0693 0.1583 0.063 Uiso 1 1 calc R . .
C53 C 0.3042(3) 0.1938(4) 0.1355(3) 0.0399(17) Uani 1 1 d . . .
C54 C 0.3504(3) 0.2055(5) 0.1677(3) 0.059(2) Uani 1 1 d . . .
C55 C 0.3850(4) 0.2187(6) 0.1462(4) 0.073(3) Uani 1 1 d . . .
H55A H 0.4168 0.2272 0.1678 0.088 Uiso 1 1 calc R . .
C56 C 0.3722(4) 0.2193(5) 0.0923(4) 0.061(2) Uani 1 1 d . . .
C57 C 0.3270(3) 0.2062(4) 0.0626(3) 0.047(2) Uani 1 1 d . . .
H57A H 0.3188 0.2062 0.0266 0.056 Uiso 1 1 calc R . .
C58 C 0.2920(3) 0.1927(4) 0.0818(3) 0.0406(17) Uani 1 1 d . . .
C59 C 0.0005(3) 0.1705(5) 0.4276(4) 0.062(2) Uani 1 1 d U . .
H59A H 0.0125 0.1648 0.3998 0.093 Uiso 1 1 calc R . .
H59B H -0.0226 0.2083 0.4192 0.093 Uiso 1 1 calc R . .
H59C H -0.0148 0.1277 0.4319 0.093 Uiso 1 1 calc R . .
C60 C 0.0584(5) 0.2240(7) 0.6156(5) 0.101(3) Uani 1 1 d U . .
H60A H 0.0242 0.2214 0.6075 0.152 Uiso 1 1 calc R . .
H60B H 0.0699 0.2695 0.6299 0.152 Uiso 1 1 calc R . .
H60C H 0.0742 0.1883 0.6407 0.152 Uiso 1 1 calc R . .
C61 C 0.1747(3) 0.2049(6) 0.5245(4) 0.074(3) Uani 1 1 d U . .
H61A H 0.1741 0.1982 0.4897 0.111 Uiso 1 1 calc R . .
H61B H 0.1925 0.1674 0.5464 0.111 Uiso 1 1 calc R . .
H61C H 0.1899 0.2491 0.5378 0.111 Uiso 1 1 calc R . .
C62 C 0.3648(4) 0.2025(7) 0.2254(3) 0.084(4) Uani 1 1 d . . .
H62A H 0.3369 0.1926 0.2341 0.126 Uiso 1 1 calc R . .
H62B H 0.3782 0.2470 0.2402 0.126 Uiso 1 1 calc R . .
H62C H 0.3884 0.1662 0.2392 0.126 Uiso 1 1 calc R . .
C63 C 0.4099(5) 0.2300(7) 0.0704(5) 0.101(5) Uani 1 1 d . . .
H63A H 0.3957 0.2291 0.0330 0.152 Uiso 1 1 calc R . .
H63B H 0.4335 0.1933 0.0823 0.152 Uiso 1 1 calc R . .
H63C H 0.4251 0.2748 0.0817 0.152 Uiso 1 1 calc R . .
C64 C 0.2423(3) 0.1729(5) 0.0473(3) 0.055(2) Uani 1 1 d . . .
H64A H 0.2397 0.1751 0.0116 0.082 Uiso 1 1 calc R . .
H64B H 0.2196 0.2048 0.0528 0.082 Uiso 1 1 calc R . .
H64C H 0.2356 0.1258 0.0554 0.082 Uiso 1 1 calc R . .
C65 C 0.2842(4) 0.5653(6) 0.8797(4) 0.074(3) Uani 1 1 d . . .
H65A H 0.2597 0.5460 0.8488 0.089 Uiso 1 1 calc R . .
H65B H 0.2793 0.6157 0.8802 0.089 Uiso 1 1 calc R . .
C66 C 0.1161(11) 0.1321(16) 0.0408(11) 0.262 Uiso 1 1 d D . .
H66A H 0.1478 0.1314 0.0673 0.392 Uiso 1 1 calc R . .
H66B H 0.0933 0.1488 0.0555 0.392 Uiso 1 1 calc R . .
H66C H 0.1159 0.1628 0.0130 0.392 Uiso 1 1 calc R . .
C67 C 0.1024(10) 0.0592(15) 0.0199(10) 0.251 Uiso 1 1 d D . .
H67A H 0.1278 0.0376 0.0106 0.301 Uiso 1 1 calc R . .
H67B H 0.0954 0.0294 0.0449 0.301 Uiso 1 1 calc R . .
C68 C 0.0271(5) 0.0384(13) -0.0201(7) 0.252 Uiso 1 1 d D . .
H68A H 0.0188 0.0592 0.0077 0.302 Uiso 1 1 calc RD . .
H68B H 0.0366 -0.0099 -0.0101 0.302 Uiso 1 1 calc RD . .
C69 C -0.0189(8) 0.0365(14) -0.0692(6) 0.258 Uiso 1 1 d D . .
H69A H -0.0430 0.0089 -0.0625 0.387 Uiso 1 1 calc R . .
H69B H -0.0118 0.0159 -0.0974 0.387 Uiso 1 1 calc R . .
H69C H -0.0307 0.0836 -0.0784 0.387 Uiso 1 1 calc R . .
C70 C 0.9981(9) 0.6073(13) 0.2018(9) 0.191(9) Uiso 1 1 d . . .
H70A H 0.9697 0.6369 0.1900 0.229 Uiso 1 1 calc R . .
H70B H 1.0253 0.6393 0.2103 0.229 Uiso 1 1 calc R . .
C71 C 0.9976(8) 0.5745(11) 0.1589(8) 0.175(8) Uiso 1 1 d . . .
H71A H 1.0034 0.6079 0.1357 0.262 Uiso 1 1 calc R . .
H71B H 0.9667 0.5528 0.1419 0.262 Uiso 1 1 calc R . .
H71C H 1.0223 0.5390 0.1681 0.262 Uiso 1 1 calc R . .
Cl1 Cl 0.34161(13) 0.54758(19) 0.87905(16) 0.1085(11) Uani 1 1 d . . .
Cl2 Cl 0.28016(14) 0.52591(17) 0.93676(13) 0.0988(10) Uani 1 1 d . . .
O2 O 1.0000 0.5819(9) 0.2500 0.136(5) Uiso 1 2 d S . .
O1 O 0.0636(7) 0.0705(12) -0.0217(9) 0.288 Uiso 1 1 d 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
Pd1 0.0242(2) 0.0365(3) 0.0318(3) 0.0050(2) 0.0122(2) -0.0012(2)
Pd2 0.0373(3) 0.0449(3) 0.0288(3) -0.0086(3) 0.0161(2) -0.0025(2)
I1 0.0287(2) 0.0591(3) 0.0655(4) 0.0006(3) 0.0218(2) -0.0004(2)
I2 0.0265(2) 0.0474(3) 0.0472(3) 0.0007(2) 0.0140(2) -0.00039(19)
I3 0.0614(4) 0.0826(4) 0.0298(3) -0.0085(3) 0.0113(3) 0.0096(3)
I4 0.0793(4) 0.0424(3) 0.0279(3) -0.0033(2) 0.0211(3) -0.0037(3)
N1 0.045(3) 0.041(4) 0.036(3) 0.002(3) 0.020(3) -0.008(3)
N2 0.042(3) 0.035(3) 0.031(3) -0.005(3) 0.022(3) -0.011(3)
N3 0.041(3) 0.042(3) 0.030(3) -0.003(3) 0.021(3) -0.009(3)
N4 0.044(3) 0.035(3) 0.032(3) -0.006(3) 0.019(3) -0.008(3)
N5 0.055(4) 0.041(4) 0.039(4) -0.012(3) 0.030(3) -0.016(3)
N6 0.052(4) 0.074(5) 0.048(4) -0.028(4) 0.032(3) -0.030(4)
N7 0.045(4) 0.047(4) 0.049(4) 0.011(3) 0.022(3) 0.004(3)
N8 0.045(4) 0.043(4) 0.050(4) 0.018(3) 0.026(3) 0.013(3)
N9 0.044(3) 0.032(3) 0.041(4) 0.010(3) 0.022(3) 0.010(3)
N10 0.044(3) 0.037(3) 0.038(3) 0.004(3) 0.019(3) 0.010(3)
N11 0.044(3) 0.039(3) 0.033(3) 0.002(3) 0.017(3) 0.010(3)
N12 0.045(3) 0.047(4) 0.028(3) 0.008(3) 0.016(3) 0.017(3)
C1 0.060(5) 0.048(5) 0.040(4) -0.008(4) 0.031(4) -0.014(4)
C2 0.053(5) 0.071(6) 0.034(4) 0.009(4) 0.015(4) -0.001(4)
C3 0.071(6) 0.085(7) 0.036(5) 0.000(5) 0.018(5) -0.001(5)
C4 0.082(7) 0.063(6) 0.036(5) -0.007(4) 0.029(5) -0.016(5)
C5 0.067(6) 0.062(6) 0.056(5) -0.011(5) 0.045(5) -0.008(5)
C6 0.053(5) 0.056(5) 0.045(5) -0.007(4) 0.029(4) -0.012(4)
C7 0.026(3) 0.035(4) 0.030(4) 0.000(3) 0.011(3) -0.002(3)
C8 0.057(5) 0.056(5) 0.042(5) -0.018(4) 0.029(4) -0.022(4)
C9 0.063(5) 0.041(4) 0.048(5) -0.013(4) 0.035(4) -0.015(4)
C10 0.036(4) 0.032(4) 0.037(4) 0.001(3) 0.014(3) -0.002(3)
C11 0.044(4) 0.028(4) 0.040(4) 0.003(3) 0.019(3) -0.001(3)
C12 0.034(4) 0.042(4) 0.036(4) 0.003(3) 0.011(3) 0.001(3)
C13 0.038(4) 0.029(4) 0.035(4) 0.000(3) 0.013(3) 0.000(3)
C14 0.038(4) 0.027(4) 0.039(4) -0.002(3) 0.018(3) -0.001(3)
C15 0.043(4) 0.033(4) 0.034(4) -0.002(3) 0.009(3) -0.005(3)
C16 0.058(5) 0.036(4) 0.029(4) -0.002(3) 0.021(4) -0.004(3)
C17 0.045(4) 0.031(4) 0.034(4) -0.002(3) 0.020(3) -0.005(3)
C18 0.053(5) 0.054(5) 0.032(4) -0.011(4) 0.023(4) -0.014(4)
C19 0.063(5) 0.054(5) 0.048(5) -0.023(4) 0.031(4) -0.028(4)
C20 0.069(6) 0.056(5) 0.051(5) -0.019(4) 0.039(5) -0.029(4)
C21 0.051(5) 0.094(7) 0.063(6) -0.031(6) 0.037(5) -0.036(5)
C22 0.077(7) 0.085(7) 0.097(9) -0.056(7) 0.065(7) -0.045(6)
C23 0.071(5) 0.132(7) 0.128(8) -0.056(6) 0.069(5) -0.037(5)
C24 0.068(5) 0.143(7) 0.141(8) -0.061(7) 0.069(6) -0.033(6)
C25 0.061(5) 0.152(7) 0.148(8) -0.047(7) 0.047(6) -0.036(5)
C26 0.052(6) 0.135(11) 0.113(11) -0.041(9) 0.039(7) -0.018(7)
C27 0.064(6) 0.088(7) 0.055(6) 0.008(6) 0.018(5) 0.011(5)
C28 0.121(10) 0.088(8) 0.056(6) -0.002(6) 0.052(7) -0.019(7)
C29 0.060(5) 0.062(6) 0.058(6) -0.008(5) 0.032(5) 0.004(4)
C30 0.120(9) 0.113(9) 0.078(7) -0.016(7) 0.073(7) -0.044(7)
C31 0.077(7) 0.178(10) 0.175(11) -0.069(9) 0.061(7) -0.033(7)
C32 0.052(6) 0.193(13) 0.117(11) -0.016(10) 0.017(7) -0.026(8)
C33 0.048(4) 0.070(4) 0.048(4) 0.016(4) 0.028(3) -0.005(3)
C34 0.046(4) 0.053(5) 0.054(5) 0.006(4) 0.024(4) -0.009(4)
C35 0.052(4) 0.082(5) 0.064(4) 0.006(4) 0.037(3) -0.014(4)
C36 0.067(4) 0.090(5) 0.060(4) 0.008(4) 0.038(4) -0.021(4)
C37 0.060(4) 0.089(5) 0.059(4) 0.011(4) 0.027(4) -0.017(4)
C38 0.039(4) 0.076(6) 0.056(5) 0.020(5) 0.017(4) -0.005(4)
C39 0.031(3) 0.039(4) 0.039(4) 0.012(3) 0.018(3) 0.005(3)
C40 0.076(6) 0.046(5) 0.078(7) 0.028(5) 0.050(6) 0.019(4)
C41 0.078(6) 0.027(4) 0.073(6) 0.009(4) 0.047(5) 0.010(4)
C42 0.038(4) 0.034(4) 0.049(5) 0.000(4) 0.021(4) 0.004(3)
C43 0.035(4) 0.036(4) 0.050(5) 0.005(4) 0.021(3) 0.005(3)
C44 0.034(4) 0.032(4) 0.058(5) 0.003(4) 0.014(4) 0.008(3)
C45 0.031(3) 0.030(4) 0.040(4) 0.004(3) 0.009(3) 0.002(3)
C46 0.034(3) 0.026(3) 0.047(4) -0.001(3) 0.016(3) 0.002(3)
C47 0.042(4) 0.029(4) 0.042(4) 0.003(3) 0.011(3) 0.003(3)
C48 0.037(4) 0.040(4) 0.044(4) 0.006(4) 0.016(3) 0.001(3)
C49 0.041(4) 0.035(4) 0.037(4) 0.000(3) 0.016(3) 0.001(3)
C50 0.041(4) 0.040(4) 0.027(4) 0.001(3) 0.011(3) 0.008(3)
C51 0.070(6) 0.043(5) 0.044(5) 0.010(4) 0.029(4) 0.018(4)
C52 0.079(6) 0.052(5) 0.034(4) 0.010(4) 0.030(4) 0.023(4)
C53 0.049(4) 0.047(4) 0.030(4) -0.001(3) 0.021(3) 0.012(3)
C54 0.049(5) 0.097(7) 0.037(5) -0.001(5) 0.020(4) 0.016(5)
C55 0.059(6) 0.114(9) 0.057(6) -0.025(6) 0.034(5) -0.004(6)
C56 0.086(7) 0.065(6) 0.050(5) 0.001(5) 0.047(5) 0.003(5)
C57 0.073(6) 0.042(4) 0.034(4) 0.000(4) 0.030(4) 0.010(4)
C58 0.057(5) 0.038(4) 0.029(4) -0.002(3) 0.018(4) 0.009(3)
C59 0.044(4) 0.068(5) 0.077(6) 0.012(5) 0.025(4) -0.009(4)
C60 0.108(7) 0.130(8) 0.085(7) -0.010(7) 0.058(6) -0.041(7)
C61 0.045(5) 0.114(7) 0.065(6) 0.030(6) 0.022(4) 0.003(5)
C62 0.057(6) 0.165(12) 0.032(5) 0.009(6) 0.018(4) 0.025(7)
C63 0.143(12) 0.109(10) 0.098(9) -0.028(8) 0.100(10) -0.028(8)
C64 0.071(6) 0.063(6) 0.028(4) -0.008(4) 0.016(4) 0.021(4)
C65 0.088(8) 0.063(6) 0.078(8) 0.008(6) 0.038(6) 0.008(5)
Cl1 0.094(2) 0.110(3) 0.130(3) 0.006(2) 0.050(2) -0.0075(19)
Cl2 0.136(3) 0.086(2) 0.083(2) 0.0135(18) 0.051(2) 0.0081(19)

_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 C7 2.028(7) . ?
Pd1 C39 2.035(7) . ?
Pd1 I1 2.6007(7) . ?
Pd1 I2 2.6169(6) . ?
Pd2 C18 2.005(8) . ?
Pd2 C50 2.052(7) . ?
Pd2 I4 2.6026(8) . ?
Pd2 I3 2.6155(8) . ?
N1 C7 1.328(9) . ?
N1 C8 1.403(10) . ?
N1 C1 1.475(9) . ?
N2 C7 1.363(9) . ?
N2 C9 1.400(9) . ?
N2 C10 1.445(9) . ?
N3 C10 1.308(8) . ?
N3 C14 1.361(9) . ?
N4 C17 1.314(9) . ?
N4 C14 1.372(8) . ?
N5 C18 1.362(10) . ?
N5 C19 1.415(10) . ?
N5 C17 1.425(9) . ?
N6 C18 1.385(9) . ?
N6 C20 1.394(11) . ?
N6 C21 1.476(11) . ?
N7 C39 1.365(9) . ?
N7 C40 1.432(11) . ?
N7 C33 1.452(10) . ?
N8 C39 1.358(10) . ?
N8 C41 1.409(10) . ?
N8 C42 1.432(10) . ?
N9 C42 1.321(9) . ?
N9 C46 1.349(10) . ?
N10 C49 1.316(9) . ?
N10 C46 1.374(9) . ?
N11 C50 1.344(9) . ?
N11 C51 1.400(10) . ?
N11 C49 1.430(9) . ?
N12 C50 1.346(9) . ?
N12 C52 1.369(11) . ?
N12 C53 1.432(9) . ?
C1 C2 1.376(12) . ?
C1 C6 1.410(11) . ?
C2 C3 1.376(12) . ?
C2 C27 1.503(13) . ?
C3 C4 1.403(13) . ?
C4 C5 1.368(13) . ?
C4 C28 1.512(12) . ?
C5 C6 1.401(11) . ?
C6 C29 1.453(12) . ?
C8 C9 1.343(11) . ?
C10 C11 1.425(10) . ?
C11 C12 1.383(10) . ?
C12 C13 1.407(9) . ?
C13 C14 1.413(10) . ?
C13 C15 1.424(10) . ?
C15 C16 1.359(10) . ?
C16 C17 1.402(10) . ?
C19 C20 1.311(11) . ?
C21 C26 1.373(17) . ?
C21 C22 1.374(14) . ?
C22 C23 1.386(14) . ?
C22 C30 1.518(17) . ?
C23 C24 1.27(2) . ?
C24 C25 1.43(2) . ?
C24 C31 1.606(17) . ?
C25 C26 1.422(16) . ?
C26 C32 1.536(18) . ?
C33 C38 1.373(12) . ?
C33 C34 1.395(11) . ?
C34 C35 1.394(12) . ?
C34 C59 1.519(13) . ?
C35 C36 1.335(14) . ?
C36 C37 1.385(13) . ?
C36 C60 1.545(14) . ?
C37 C38 1.384(13) . ?
C38 C61 1.505(12) . ?
C40 C41 1.316(12) . ?
C42 C43 1.408(10) . ?
C43 C44 1.332(11) . ?
C44 C45 1.403(10) . ?
C45 C47 1.406(10) . ?
C45 C46 1.427(10) . ?
C47 C48 1.364(10) . ?
C48 C49 1.420(10) . ?
C51 C52 1.358(12) . ?
C53 C54 1.384(12) . ?
C53 C58 1.415(10) . ?
C54 C55 1.412(12) . ?
C54 C62 1.520(12) . ?
C55 C56 1.418(13) . ?
C56 C57 1.347(13) . ?
C56 C63 1.498(13) . ?
C57 C58 1.379(11) . ?
C58 C64 1.518(12) . ?
C65 Cl1 1.784(11) . ?
C65 Cl2 1.820(10) . ?
C66 C67 1.531(18) . ?
C67 O1 1.342(17) . ?
C68 O1 1.287(15) . ?
C68 C69 1.568(17) . ?
C70 C71 1.36(2) . ?
C70 O2 1.42(2) . ?
O2 C70 1.42(2) 2_755 ?

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
C7 Pd1 C39 172.2(3) . . ?
C7 Pd1 I1 87.60(18) . . ?
C39 Pd1 I1 87.07(18) . . ?
C7 Pd1 I2 90.53(18) . . ?
C39 Pd1 I2 95.78(18) . . ?
I1 Pd1 I2 168.91(3) . . ?
C18 Pd2 C50 175.1(3) . . ?
C18 Pd2 I4 90.0(2) . . ?
C50 Pd2 I4 92.7(2) . . ?
C18 Pd2 I3 90.7(2) . . ?
C50 Pd2 I3 87.8(2) . . ?
I4 Pd2 I3 164.84(3) . . ?
C7 N1 C8 112.4(6) . . ?
C7 N1 C1 127.6(6) . . ?
C8 N1 C1 120.0(6) . . ?
C7 N2 C9 113.1(6) . . ?
C7 N2 C10 126.6(6) . . ?
C9 N2 C10 120.3(6) . . ?
C10 N3 C14 117.2(6) . . ?
C17 N4 C14 116.5(6) . . ?
C18 N5 C19 111.4(6) . . ?
C18 N5 C17 125.8(6) . . ?
C19 N5 C17 122.7(6) . . ?
C18 N6 C20 111.7(7) . . ?
C18 N6 C21 125.5(8) . . ?
C20 N6 C21 122.5(7) . . ?
C39 N7 C40 111.3(7) . . ?
C39 N7 C33 126.3(7) . . ?
C40 N7 C33 122.2(7) . . ?
C39 N8 C41 112.7(6) . . ?
C39 N8 C42 123.9(6) . . ?
C41 N8 C42 123.4(7) . . ?
C42 N9 C46 116.4(6) . . ?
C49 N10 C46 115.9(6) . . ?
C50 N11 C51 112.3(6) . . ?
C50 N11 C49 124.8(6) . . ?
C51 N11 C49 122.9(6) . . ?
C50 N12 C52 111.2(6) . . ?
C50 N12 C53 126.9(7) . . ?
C52 N12 C53 121.7(6) . . ?
C2 C1 C6 124.2(8) . . ?
C2 C1 N1 118.2(7) . . ?
C6 C1 N1 117.2(8) . . ?
C1 C2 C3 116.2(8) . . ?
C1 C2 C27 122.4(7) . . ?
C3 C2 C27 121.4(8) . . ?
C2 C3 C4 123.6(9) . . ?
C5 C4 C3 116.9(8) . . ?
C5 C4 C28 121.6(9) . . ?
C3 C4 C28 121.4(10) . . ?
C4 C5 C6 123.4(8) . . ?
C5 C6 C1 115.3(8) . . ?
C5 C6 C29 121.4(8) . . ?
C1 C6 C29 123.1(8) . . ?
N1 C7 N2 102.9(6) . . ?
N1 C7 Pd1 129.1(5) . . ?
N2 C7 Pd1 127.6(5) . . ?
C9 C8 N1 107.1(7) . . ?
C8 C9 N2 104.5(7) . . ?
N3 C10 C11 125.9(7) . . ?
N3 C10 N2 115.3(6) . . ?
C11 C10 N2 118.6(6) . . ?
C12 C11 C10 116.4(7) . . ?
C11 C12 C13 119.4(7) . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 C15 123.5(7) . . ?
C14 C13 C15 117.7(6) . . ?
N3 C14 N4 115.3(6) . . ?
N3 C14 C13 122.1(6) . . ?
N4 C14 C13 122.6(6) . . ?
C16 C15 C13 119.1(7) . . ?
C15 C16 C17 118.3(7) . . ?
N4 C17 C16 125.6(6) . . ?
N4 C17 N5 114.1(6) . . ?
C16 C17 N5 120.3(6) . . ?
N5 C18 N6 102.4(7) . . ?
N5 C18 Pd2 128.6(5) . . ?
N6 C18 Pd2 129.0(6) . . ?
C20 C19 N5 107.1(8) . . ?
C19 C20 N6 107.2(7) . . ?
C26 C21 C22 124.2(10) . . ?
C26 C21 N6 116.7(9) . . ?
C22 C21 N6 118.5(10) . . ?
C21 C22 C23 117.8(13) . . ?
C21 C22 C30 123.8(9) . . ?
C23 C22 C30 118.4(11) . . ?
C24 C23 C22 120.5(13) . . ?
C23 C24 C25 124.3(12) . . ?
C23 C24 C31 125.5(14) . . ?
C25 C24 C31 110.2(14) . . ?
C26 C25 C24 116.7(15) . . ?
C21 C26 C25 116.4(13) . . ?
C21 C26 C32 124.9(10) . . ?
C25 C26 C32 118.7(13) . . ?
C38 C33 C34 122.7(8) . . ?
C38 C33 N7 119.4(7) . . ?
C34 C33 N7 117.4(8) . . ?
C35 C34 C33 116.3(8) . . ?
C35 C34 C59 121.4(8) . . ?
C33 C34 C59 122.2(8) . . ?
C36 C35 C34 122.7(8) . . ?
C35 C36 C37 119.4(9) . . ?
C35 C36 C60 119.9(9) . . ?
C37 C36 C60 120.7(10) . . ?
C38 C37 C36 121.2(10) . . ?
C33 C38 C37 117.6(8) . . ?
C33 C38 C61 120.1(9) . . ?
C37 C38 C61 122.2(9) . . ?
N8 C39 N7 102.7(6) . . ?
N8 C39 Pd1 128.6(5) . . ?
N7 C39 Pd1 126.9(6) . . ?
C41 C40 N7 106.5(7) . . ?
C40 C41 N8 106.6(8) . . ?
N9 C42 C43 125.4(7) . . ?
N9 C42 N8 117.0(6) . . ?
C43 C42 N8 117.3(6) . . ?
C44 C43 C42 117.1(7) . . ?
C43 C44 C45 121.5(7) . . ?
C44 C45 C47 125.0(7) . . ?
C44 C45 C46 116.6(7) . . ?
C47 C45 C46 118.4(6) . . ?
N9 C46 N10 115.5(6) . . ?
N9 C46 C45 122.6(6) . . ?
N10 C46 C45 122.0(7) . . ?
C48 C47 C45 120.1(7) . . ?
C47 C48 C49 116.6(7) . . ?
N10 C49 C48 126.7(7) . . ?
N10 C49 N11 115.8(6) . . ?
C48 C49 N11 117.4(6) . . ?
N11 C50 N12 104.3(6) . . ?
N11 C50 Pd2 128.7(5) . . ?
N12 C50 Pd2 125.5(6) . . ?
C52 C51 N11 104.0(7) . . ?
C51 C52 N12 108.2(7) . . ?
C54 C53 C58 120.6(7) . . ?
C54 C53 N12 120.6(7) . . ?
C58 C53 N12 118.5(7) . . ?
C53 C54 C55 119.1(8) . . ?
C53 C54 C62 121.4(8) . . ?
C55 C54 C62 119.5(8) . . ?
C54 C55 C56 119.9(9) . . ?
C57 C56 C55 118.8(8) . . ?
C57 C56 C63 122.1(9) . . ?
C55 C56 C63 119.0(10) . . ?
C56 C57 C58 123.4(8) . . ?
C57 C58 C53 118.1(7) . . ?
C57 C58 C64 121.9(7) . . ?
C53 C58 C64 119.8(7) . . ?
Cl1 C65 Cl2 107.9(6) . . ?
O1 C67 C66 102(2) . . ?
O1 C68 C69 119(2) . . ?
C71 C70 O2 132(2) . . ?
C70 O2 C70 139(2) . 2_755 ?
C68 O1 C67 113(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.816
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.170