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

#######################################################################
#
#                 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_sar499

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18.67 H14.67 Cl4 I2.67 N5.33 Pd1.33'
_chemical_formula_weight         935.76

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'
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                   15.427(5)
_cell_length_b                   11.379(4)
_cell_length_c                   24.293(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.044(7)
_cell_angle_gamma                90.00
_cell_volume                     4264(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3199
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      25.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608
_exptl_absorpt_coefficient_mu    4.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(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 Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17194
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.13
_reflns_number_total             3796
_reflns_number_gt                3199
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+134.9888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3796
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_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
I1 I 0.29912(4) -0.01777(6) 0.02390(3) 0.0316(2) Uani 1 1 d . . .
I2 I 0.13857(4) 0.04074(6) 0.20920(3) 0.02885(19) Uani 1 1 d . . .
Pd1 Pd 0.22732(4) 0.01590(6) 0.11876(3) 0.02034(19) Uani 1 1 d . . .
Cl2 Cl 0.5919(2) -0.1476(3) 0.09554(14) 0.0503(8) Uani 1 1 d . . .
Cl1 Cl 0.4823(2) -0.0566(5) 0.17873(16) 0.0754(13) Uani 1 1 d . . .
Cl3 Cl 0.66668(18) -0.0848(2) 0.20204(12) 0.0392(6) Uani 1 1 d . . .
C5 C 0.0451(6) -0.0787(8) 0.0344(4) 0.0197(19) Uani 1 1 d . . .
C7 C -0.0253(6) -0.0350(8) -0.0531(4) 0.0218(19) Uani 1 1 d . . .
H7 H -0.0420 -0.0584 -0.0884 0.026 Uiso 1 1 calc R . .
N2 N 0.1306(5) -0.3250(7) 0.1138(4) 0.0260(18) Uani 1 1 d . . .
N3 N 0.0760(5) -0.2744(7) 0.0784(3) 0.0244(18) Uani 1 1 d . . .
N1 N 0.1825(5) -0.2373(7) 0.1299(3) 0.0222(17) Uani 1 1 d . . .
C50 C 0.5754(7) -0.1419(10) 0.1658(5) 0.043(3) Uani 1 1 d . . .
H50 H 0.5649 -0.2220 0.1790 0.052 Uiso 1 1 calc R . .
N4 N 0.2978(5) 0.1722(7) 0.1334(3) 0.0229(17) Uani 1 1 d . . .
C6 C 0.0196(6) -0.1131(8) -0.0182(4) 0.023(2) Uani 1 1 d . . .
H6 H 0.0324 -0.1884 -0.0305 0.028 Uiso 1 1 calc R . .
C10 C 0.3483(7) 0.3609(9) 0.1039(5) 0.034(3) Uani 1 1 d . . .
H10 H 0.3467 0.4213 0.0782 0.041 Uiso 1 1 calc R . .
C2 C 0.0942(7) -0.1574(8) 0.0718(4) 0.024(2) Uani 1 1 d . . .
C9 C 0.3003(7) 0.2597(8) 0.0960(5) 0.029(2) Uani 1 1 d . . .
H9 H 0.2681 0.2516 0.0635 0.034 Uiso 1 1 calc R . .
C1 C 0.1638(6) -0.1315(8) 0.1053(4) 0.023(2) Uani 1 1 d . . .
C12 C 0.3978(7) 0.2818(10) 0.1897(5) 0.036(3) Uani 1 1 d . . .
H12 H 0.4308 0.2868 0.2220 0.043 Uiso 1 1 calc R . .
C8 C 0.0072(6) -0.3480(8) 0.0539(4) 0.026(2) Uani 1 1 d . . .
H8A H 0.0285 -0.3858 0.0215 0.039 Uiso 1 1 calc R . .
H8B H -0.0418 -0.2998 0.0442 0.039 Uiso 1 1 calc R . .
H8C H -0.0099 -0.4065 0.0800 0.039 Uiso 1 1 calc R . .
C3 C 0.2550(7) -0.2670(9) 0.1677(5) 0.032(2) Uani 1 1 d . . .
C13 C 0.3448(7) 0.1834(9) 0.1788(5) 0.031(2) Uani 1 1 d . . .
H13 H 0.3430 0.1236 0.2048 0.037 Uiso 1 1 calc R . .
C4 C 0.3353(8) -0.3043(12) 0.1347(6) 0.048(3) Uani 1 1 d . . .
C11 C 0.3991(7) 0.3696(10) 0.1514(5) 0.038(3) Uani 1 1 d . . .
H11 H 0.4340 0.4352 0.1571 0.046 Uiso 1 1 calc R . .


_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
I1 Pd1 2.6032(12) . ?
I2 Pd1 2.6250(12) . ?
Pd1 C1 1.967(10) . ?
Pd1 N4 2.111(8) . ?
Cl2 C50 1.732(14) . ?
Cl1 C50 1.766(12) . ?
Cl3 C50 1.771(12) . ?
C5 C6 1.389(13) . ?
C5 C7 1.407(13) 5 ?
C5 C2 1.474(13) . ?
C7 C6 1.402(13) . ?
C7 C5 1.407(13) 5 ?
N2 N3 1.325(11) . ?
N2 N1 1.334(11) . ?
N3 C2 1.371(12) . ?
N3 C8 1.469(12) . ?
N1 C1 1.373(12) . ?
N1 C3 1.472(12) . ?
N4 C13 1.315(13) . ?
N4 C9 1.349(13) . ?
C10 C9 1.381(14) . ?
C10 C11 1.385(17) . ?
C2 C1 1.367(14) . ?
C12 C11 1.367(17) . ?
C12 C13 1.409(14) . ?
C3 C4 1.546(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N4 178.8(3) . . ?
C1 Pd1 I1 86.9(3) . . ?
N4 Pd1 I1 92.7(2) . . ?
C1 Pd1 I2 88.0(3) . . ?
N4 Pd1 I2 92.5(2) . . ?
I1 Pd1 I2 173.48(3) . . ?
C6 C5 C7 119.8(8) . 5 ?
C6 C5 C2 122.0(8) . . ?
C7 C5 C2 118.2(8) 5 . ?
C6 C7 C5 119.7(9) . 5 ?
N3 N2 N1 103.7(7) . . ?
N2 N3 C2 111.7(8) . . ?
N2 N3 C8 117.4(8) . . ?
C2 N3 C8 130.9(8) . . ?
N2 N1 C1 114.1(8) . . ?
N2 N1 C3 117.1(8) . . ?
C1 N1 C3 128.6(8) . . ?
Cl2 C50 Cl1 109.3(6) . . ?
Cl2 C50 Cl3 111.9(7) . . ?
Cl1 C50 Cl3 110.6(7) . . ?
C13 N4 C9 118.1(9) . . ?
C13 N4 Pd1 119.8(7) . . ?
C9 N4 Pd1 122.0(7) . . ?
C5 C6 C7 120.5(9) . . ?
C9 C10 C11 118.0(11) . . ?
C1 C2 N3 107.4(8) . . ?
C1 C2 C5 128.6(8) . . ?
N3 C2 C5 123.9(8) . . ?
N4 C9 C10 122.9(10) . . ?
C2 C1 N1 103.2(8) . . ?
C2 C1 Pd1 131.8(7) . . ?
N1 C1 Pd1 125.1(7) . . ?
C11 C12 C13 117.9(10) . . ?
N1 C3 C4 110.3(9) . . ?
N4 C13 C12 123.0(10) . . ?
C12 C11 C10 120.0(10) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.222
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.214
_database_code_depnum_ccdc_archive 'CCDC 1019285'
#######################################################################
#
#                 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_sar473m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H43 Cl3 I6 N12 Pd3'
_chemical_formula_weight         1842.78

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'
I I -0.4742 1.8119 '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                   9.6689(16)
_cell_length_b                   13.324(2)
_cell_length_c                   22.043(4)
_cell_angle_alpha                80.049(3)
_cell_angle_beta                 80.289(3)
_cell_angle_gamma                71.545(4)
_cell_volume                     2633.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7809
_cell_measurement_theta_min      0.94
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    4.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(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 Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28786
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.94
_diffrn_reflns_theta_max         25.07
_reflns_number_total             9326
_reflns_number_gt                7809
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+59.4378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9326
_refine_ls_number_parameters     553
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003

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
Pd2 Pd 0.00606(4) 0.22219(3) 1.882626(18) 0.03637(10) Uani 1 1 d . . .
I002 I 0.12868(4) 0.12578(4) 1.980932(17) 0.05898(12) Uani 1 1 d . . .
I6 I 0.26491(5) 0.16090(3) 1.53400(2) 0.06593(15) Uani 1 1 d . . .
Pd3 Pd 0.38751(5) 0.28014(4) 1.57436(2) 0.04887(14) Uani 1 1 d . . .
I5 I 0.53834(5) 0.39259(4) 1.60403(2) 0.06430(14) Uani 1 1 d . . .
C6 C 0.3515(4) 0.0468(4) 1.8141(2) 0.0304(13) Uani 1 1 d . . .
H6 H 0.3047 0.0423 1.8545 0.036 Uiso 1 1 calc R . .
C5 C 0.3675(4) 0.1449(4) 1.7843(2) 0.0295(13) Uani 1 1 d . . .
C21 C 0.3110(4) 0.2378(4) 1.8168(2) 0.0307(12) Uani 1 1 d . . .
C4 C 0.4411(5) 0.1483(4) 1.7230(2) 0.0298(13) Uani 1 1 d . . .
H4 H 0.4499 0.2131 1.7018 0.036 Uiso 1 1 calc R . .
N22 N 0.3841(4) 0.3103(3) 1.81539(19) 0.0377(11) Uani 1 1 d . . .
C2 C 0.4782(5) -0.0372(4) 1.7234(2) 0.0328(13) Uani 1 1 d . . .
H2 H 0.5124 -0.0976 1.7030 0.039 Uiso 1 1 calc R . .
C20 C 0.1760(5) 0.2746(4) 1.8539(2) 0.0390(14) Uani 1 1 d . . .
C3 C 0.5004(5) 0.0567(4) 1.6940(2) 0.0334(14) Uani 1 1 d . . .
N20 N 0.1860(5) 0.3639(4) 1.8705(2) 0.0603(14) Uani 1 1 d . . .
C1 C 0.4044(4) -0.0435(4) 1.7840(2) 0.0303(13) Uani 1 1 d . . .
N21 N 0.3086(5) 0.3888(3) 1.8480(2) 0.0601(15) Uani 1 1 d . . .
C31 C 0.5814(5) 0.0666(4) 1.6300(2) 0.0391(15) Uani 1 1 d . . .
N2 N -0.1843(4) 0.1750(3) 1.9164(2) 0.0463(14) Uani 1 1 d . . .
C38 C 0.0695(8) 0.5904(5) 1.5337(3) 0.071(3) Uani 1 1 d . . .
H38 H 0.0711 0.6539 1.5086 0.085 Uiso 1 1 calc R . .
N3 N 0.2008(5) 0.4115(4) 1.5697(2) 0.0522(16) Uani 1 1 d . . .
C39 C 0.1948(7) 0.5048(5) 1.5369(3) 0.059(2) Uani 1 1 d . . .
H39 H 0.2813 0.5137 1.5143 0.070 Uiso 1 1 calc R . .
Pd1 Pd 0.70830(4) -0.28729(3) 1.78065(2) 0.04035(12) Uani 1 1 d . . .
I3 I 0.61896(5) -0.34979(3) 1.69256(2) 0.07120(14) Uani 1 1 d . . .
I1 I -0.09633(4) 0.32088(4) 1.78023(2) 0.08780(17) Uani 1 1 d . . .
C11 C 0.3948(5) -0.1490(4) 1.8155(2) 0.0352(13) Uani 1 1 d . . .
I4 I 0.75877(4) -0.21513(4) 1.87440(2) 0.06360(13) Uani 1 1 d . . .
N30 N 0.7081(5) -0.0067(4) 1.6108(2) 0.0519(16) Uani 1 1 d . . .
N10 N 0.2699(4) -0.1674(3) 1.8498(2) 0.0395(12) Uani 1 1 d . . .
C12 C 0.1246(5) -0.0919(4) 1.8624(3) 0.0478(16) Uani 1 1 d . . .
H12A H 0.0515 -0.1287 1.8691 0.072 Uiso 1 1 calc R . .
H12B H 0.1058 -0.0372 1.8276 0.072 Uiso 1 1 calc R . .
H12C H 0.1209 -0.0601 1.8988 0.072 Uiso 1 1 calc R . .
N1 N 0.9333(5) -0.3337(3) 1.7456(2) 0.0465(14) Uani 1 1 d . . .
C10 C 0.5014(5) -0.2472(4) 1.8148(3) 0.0396(15) Uani 1 1 d . . .
N12 N 0.4324(5) -0.3141(3) 1.8498(3) 0.0528(15) Uani 1 1 d . . .
N11 N 0.2924(5) -0.2685(3) 1.8713(2) 0.0503(15) Uani 1 1 d . . .
C35 C 0.0732(7) 0.3998(5) 1.6036(3) 0.058(2) Uani 1 1 d . . .
H35 H 0.0725 0.3343 1.6263 0.069 Uiso 1 1 calc R . .
C30 C 0.5530(6) 0.1512(5) 1.5836(3) 0.0496(18) Uani 1 1 d . . .
N32 N 0.6691(6) 0.1185(4) 1.5391(2) 0.0614(18) Uani 1 1 d . . .
N31 N 0.7637(6) 0.0263(5) 1.5552(2) 0.069(2) Uani 1 1 d . . .
C22 C 0.5302(5) 0.3098(4) 1.7861(3) 0.0483(17) Uani 1 1 d . . .
H22A H 0.5238 0.3508 1.7457 0.072 Uiso 1 1 calc R . .
H22B H 0.5892 0.2377 1.7820 0.072 Uiso 1 1 calc R . .
H22C H 0.5743 0.3405 1.8111 0.072 Uiso 1 1 calc R . .
C32 C 0.7879(7) -0.1104(5) 1.6405(3) 0.065(2) Uani 1 1 d . . .
H32A H 0.7440 -0.1631 1.6352 0.097 Uiso 1 1 calc R . .
H32B H 0.7840 -0.1074 1.6840 0.097 Uiso 1 1 calc R . .
H32C H 0.8884 -0.1292 1.6220 0.097 Uiso 1 1 calc R . .
C37 C -0.0569(8) 0.5792(6) 1.5682(3) 0.071(2) Uani 1 1 d . . .
H37 H -0.1438 0.6350 1.5672 0.086 Uiso 1 1 calc R . .
C15 C 1.0065(7) -0.4216(6) 1.7287(3) 0.073(2) Uani 1 1 d . . .
H15 H 0.9518 -0.4680 1.7291 0.088 Uiso 1 1 calc R . .
C17 C 1.1744(7) -0.2994(5) 1.7277(4) 0.070(2) Uani 1 1 d . . .
H17 H 1.2321 -0.2548 1.7264 0.084 Uiso 1 1 calc R . .
C16 C 1.0246(7) -0.2678(6) 1.7466(4) 0.070(2) Uani 1 1 d . . .
H16 H 0.9818 -0.2014 1.7603 0.084 Uiso 1 1 calc R . .
C29 C -0.2341(6) 0.1171(6) 1.8907(4) 0.073(2) Uani 1 1 d . . .
H29 H -0.1768 0.0884 1.8559 0.088 Uiso 1 1 calc R . .
C25 C -0.2653(6) 0.2134(5) 1.9687(3) 0.062(2) Uani 1 1 d . . .
H25 H -0.2308 0.2534 1.9899 0.074 Uiso 1 1 calc R . .
C13 C 0.4935(7) -0.4305(4) 1.8646(4) 0.077(3) Uani 1 1 d . . .
H13A H 0.5620 -0.4588 1.8297 0.092 Uiso 1 1 calc R . .
H13B H 0.4148 -0.4632 1.8714 0.092 Uiso 1 1 calc R . .
C23 C 0.0633(6) 0.4424(3) 1.9057(3) 0.093(2) Uani 1 1 d DU . .
H23A H -0.0167 0.4736 1.8805 0.112 Uiso 1 1 calc R . .
H23B H 0.0267 0.4043 1.9433 0.112 Uiso 1 1 calc R . .
C36 C -0.0532(8) 0.4836(6) 1.6046(3) 0.074(3) Uani 1 1 d . . .
H36 H -0.1373 0.4758 1.6300 0.088 Uiso 1 1 calc R . .
C18 C 1.2346(8) -0.4034(6) 1.7104(3) 0.074(2) Uani 1 1 d . . .
H18 H 1.3355 -0.4296 1.6995 0.088 Uiso 1 1 calc R . .
C27 C -0.4500(6) 0.1331(5) 1.9604(4) 0.081(3) Uani 1 1 d . . .
H27 H -0.5399 0.1202 1.9742 0.097 Uiso 1 1 calc R . .
C19 C 1.1530(8) -0.4619(6) 1.7095(3) 0.081(3) Uani 1 1 d . . .
H19 H 1.1915 -0.5290 1.6963 0.097 Uiso 1 1 calc R . .
C26 C -0.4010(7) 0.1934(6) 1.9914(4) 0.087(3) Uani 1 1 d . . .
H26 H -0.4563 0.2208 2.0268 0.104 Uiso 1 1 calc R . .
C24 C 0.1093(6) 0.5292(3) 1.9224(3) 0.101(3) Uani 1 1 d DU . .
H24A H 0.0272 0.5763 1.9445 0.151 Uiso 1 1 calc R . .
H24B H 0.1436 0.5684 1.8853 0.151 Uiso 1 1 calc R . .
H24C H 0.1869 0.4991 1.9482 0.151 Uiso 1 1 calc R . .
C28 C -0.3660(7) 0.0925(6) 1.9096(4) 0.083(3) Uani 1 1 d . . .
H28 H -0.3950 0.0498 1.8881 0.099 Uiso 1 1 calc R . .
C33 C 0.6846(4) 0.1744(7) 1.4745(3) 0.112(4) Uani 1 1 d DU . .
H33A H 0.6397 0.1473 1.4473 0.135 Uiso 1 1 calc R . .
H33B H 0.6365 0.2504 1.4740 0.135 Uiso 1 1 calc R . .
C34 C 0.8445(5) 0.1543(10) 1.4533(6) 0.199(7) Uani 1 1 d DU . .
H34A H 0.8578 0.1969 1.4141 0.298 Uiso 1 1 calc R . .
H34B H 0.8885 0.0802 1.4485 0.298 Uiso 1 1 calc R . .
H34C H 0.8902 0.1729 1.4834 0.298 Uiso 1 1 calc R . .
C14 C 0.5706(14) -0.4580(6) 1.9210(4) 0.135(5) Uani 1 1 d . . .
H14A H 0.6095 -0.5341 1.9295 0.202 Uiso 1 1 calc R . .
H14B H 0.5025 -0.4312 1.9557 0.202 Uiso 1 1 calc R . .
H14C H 0.6494 -0.4265 1.9141 0.202 Uiso 1 1 calc R . .
Cl2 Cl -0.1307(5) 0.1705(4) 1.6471(2) 0.2105(19) Uani 1 1 d U . .
Cl1 Cl 0.1088(9) -0.0059(6) 1.6835(4) 0.325(3) Uani 1 1 d U . .
Cl3 Cl -0.1553(5) 0.0229(3) 1.7516(2) 0.1900(17) Uani 1 1 d U . .
C102 C -0.0522(12) 0.0835(8) 1.6982(6) 0.135(5) Uani 1 1 d . . .
H102 H -0.0269 0.1277 1.7233 0.162 Uiso 1 1 calc R . .


_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
Pd2 C20 1.952(5) . ?
Pd2 N2 2.109(4) . ?
Pd2 I002 2.5868(6) . ?
Pd2 I1 2.5899(7) . ?
I6 Pd3 2.5994(8) . ?
Pd3 C30 1.950(5) . ?
Pd3 N3 2.082(4) . ?
Pd3 I5 2.6159(8) . ?
C6 C1 1.386(7) . ?
C6 C5 1.400(7) . ?
C5 C4 1.417(6) . ?
C5 C21 1.446(7) . ?
C21 N22 1.359(7) . ?
C21 C20 1.410(6) . ?
C4 C3 1.389(7) . ?
N22 N21 1.321(6) . ?
N22 C22 1.449(6) . ?
C2 C3 1.369(7) . ?
C2 C1 1.408(6) . ?
C20 N20 1.339(8) . ?
C3 C31 1.499(6) . ?
N20 N21 1.325(7) . ?
N20 C23 1.512(6) . ?
C1 C11 1.479(7) . ?
C31 N30 1.358(6) . ?
C31 C30 1.376(7) . ?
N2 C29 1.276(10) . ?
N2 C25 1.360(8) . ?
C38 C37 1.363(11) . ?
C38 C39 1.378(8) . ?
N3 C39 1.314(8) . ?
N3 C35 1.370(8) . ?
Pd1 C10 1.951(5) . ?
Pd1 N1 2.111(4) . ?
Pd1 I4 2.5993(8) . ?
Pd1 I3 2.6057(8) . ?
C11 N10 1.380(6) . ?
C11 C10 1.387(6) . ?
N30 N31 1.314(7) . ?
N30 C32 1.455(7) . ?
N10 N11 1.310(6) . ?
N10 C12 1.460(6) . ?
N1 C15 1.244(8) . ?
N1 C16 1.433(9) . ?
C10 N12 1.342(7) . ?
N12 N11 1.337(6) . ?
N12 C13 1.473(7) . ?
C35 C36 1.370(9) . ?
C30 N32 1.370(7) . ?
N32 N31 1.312(7) . ?
N32 C33 1.496(9) . ?
C37 C36 1.376(10) . ?
C15 C19 1.367(9) . ?
C17 C16 1.385(9) . ?
C17 C18 1.414(10) . ?
C29 C28 1.394(10) . ?
C25 C26 1.413(10) . ?
C13 C14 1.489(14) . ?
C23 C24 1.483(7) . ?
C18 C19 1.277(12) . ?
C27 C28 1.354(11) . ?
C27 C26 1.370(13) . ?
C33 C34 1.489(6) . ?
Cl2 C102 1.572(12) . ?
Cl1 C102 1.654(12) . ?
Cl3 C102 1.678(12) . ?

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
C20 Pd2 N2 176.15(19) . . ?
C20 Pd2 I002 88.31(15) . . ?
N2 Pd2 I002 91.84(12) . . ?
C20 Pd2 I1 87.17(15) . . ?
N2 Pd2 I1 92.75(12) . . ?
I002 Pd2 I1 175.35(2) . . ?
C30 Pd3 N3 175.4(2) . . ?
C30 Pd3 I6 85.2(2) . . ?
N3 Pd3 I6 92.62(17) . . ?
C30 Pd3 I5 90.6(2) . . ?
N3 Pd3 I5 91.88(17) . . ?
I6 Pd3 I5 172.78(2) . . ?
C1 C6 C5 120.8(4) . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 C21 119.5(4) . . ?
C4 C5 C21 122.6(4) . . ?
N22 C21 C20 105.9(4) . . ?
N22 C21 C5 124.0(4) . . ?
C20 C21 C5 130.1(5) . . ?
C3 C4 C5 121.3(4) . . ?
N21 N22 C21 112.5(4) . . ?
N21 N22 C22 118.1(5) . . ?
C21 N22 C22 129.4(4) . . ?
C3 C2 C1 120.8(4) . . ?
N20 C20 C21 102.6(5) . . ?
N20 C20 Pd2 122.5(3) . . ?
C21 C20 Pd2 134.9(4) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 C31 122.7(4) . . ?
C4 C3 C31 117.9(4) . . ?
N21 N20 C20 115.7(4) . . ?
N21 N20 C23 118.8(5) . . ?
C20 N20 C23 125.1(4) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C11 121.7(4) . . ?
C2 C1 C11 118.5(4) . . ?
N22 N21 N20 103.3(5) . . ?
N30 C31 C30 108.2(4) . . ?
N30 C31 C3 123.3(4) . . ?
C30 C31 C3 128.2(4) . . ?
C29 N2 C25 116.7(5) . . ?
C29 N2 Pd2 125.8(4) . . ?
C25 N2 Pd2 117.4(4) . . ?
C37 C38 C39 118.1(6) . . ?
C39 N3 C35 117.1(5) . . ?
C39 N3 Pd3 125.6(4) . . ?
C35 N3 Pd3 117.2(4) . . ?
N3 C39 C38 124.8(6) . . ?
C10 Pd1 N1 178.56(19) . . ?
C10 Pd1 I4 87.23(18) . . ?
N1 Pd1 I4 92.24(15) . . ?
C10 Pd1 I3 84.78(18) . . ?
N1 Pd1 I3 95.76(15) . . ?
I4 Pd1 I3 171.98(2) . . ?
N10 C11 C10 106.7(4) . . ?
N10 C11 C1 124.6(4) . . ?
C10 C11 C1 128.6(4) . . ?
N31 N30 C31 110.9(4) . . ?
N31 N30 C32 117.4(4) . . ?
C31 N30 C32 131.7(5) . . ?
N11 N10 C11 111.4(4) . . ?
N11 N10 C12 119.6(4) . . ?
C11 N10 C12 129.0(4) . . ?
C15 N1 C16 111.6(6) . . ?
C15 N1 Pd1 126.8(5) . . ?
C16 N1 Pd1 121.2(4) . . ?
N12 C10 C11 102.9(4) . . ?
N12 C10 Pd1 125.0(3) . . ?
C11 C10 Pd1 131.9(4) . . ?
N11 N12 C10 115.1(4) . . ?
N11 N12 C13 118.1(5) . . ?
C10 N12 C13 126.8(5) . . ?
N10 N11 N12 103.9(4) . . ?
C36 C35 N3 120.7(6) . . ?
N32 C30 C31 101.6(4) . . ?
N32 C30 Pd3 125.8(4) . . ?
C31 C30 Pd3 132.3(4) . . ?
N31 N32 C30 114.6(5) . . ?
N31 N32 C33 120.2(5) . . ?
C30 N32 C33 124.9(5) . . ?
N32 N31 N30 104.6(4) . . ?
C38 C37 C36 118.6(6) . . ?
N1 C15 C19 131.4(8) . . ?
C16 C17 C18 116.3(7) . . ?
C17 C16 N1 122.4(6) . . ?
N2 C29 C28 126.4(7) . . ?
N2 C25 C26 121.0(7) . . ?
N12 C13 C14 111.2(6) . . ?
C24 C23 N20 113.3(4) . . ?
C35 C36 C37 120.5(7) . . ?
C19 C18 C17 121.2(7) . . ?
C28 C27 C26 119.1(6) . . ?
C18 C19 C15 117.1(8) . . ?
C27 C26 C25 119.2(7) . . ?
C27 C28 C29 117.4(8) . . ?
C34 C33 N32 107.6(6) . . ?
Cl2 C102 Cl1 123.3(8) . . ?
Cl2 C102 Cl3 118.2(7) . . ?
Cl1 C102 Cl3 107.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.806
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.195
_database_code_depnum_ccdc_archive 'CCDC 1019286'
#######################################################################
#
#                 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_rama287

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H39 I6 N9 Pd3'
_chemical_formula_weight         1678.36

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'
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   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                   15.1846(8)
_cell_length_b                   12.8825(6)
_cell_length_c                   24.7885(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.168(2)
_cell_angle_gamma                90.00
_cell_volume                     4787.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11936
_cell_measurement_theta_min      -3.349
_cell_measurement_theta_max      7.218

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68856
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         30.53
_reflns_number_total             14606
_reflns_number_gt                11936
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0139P)²+10.9526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14606
_refine_ls_number_parameters     496
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.006
_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
I3 I 0.896917(13) -0.094366(18) 1.265442(9) 0.02268(5) Uani 1 1 d . . .
I2 I 0.614624(12) -0.418625(16) 0.976378(8) 0.01607(4) Uani 1 1 d . . .
I1 I 0.894161(12) -0.509988(16) 1.119157(8) 0.01722(4) Uani 1 1 d . . .
I4 I 0.567160(13) 0.032675(17) 1.233586(9) 0.02073(5) Uani 1 1 d . . .
I6 I 0.657858(13) 0.025372(17) 0.881625(8) 0.01944(5) Uani 1 1 d . A .
Pd1 Pd 0.749009(14) -0.470900(17) 1.049968(9) 0.01112(4) Uani 1 1 d . . .
Pd3 Pd 0.764904(14) 0.093453(17) 0.967121(9) 0.01145(4) Uani 1 1 d . . .
Pd2 Pd 0.734952(14) -0.022134(18) 1.244520(9) 0.01253(5) Uani 1 1 d . . .
C12 C 0.77005(19) -0.2422(2) 1.10627(12) 0.0140(6) Uani 1 1 d . . .
H12 H 0.8017 -0.2997 1.1215 0.017 Uiso 1 1 calc R . .
C9 C 0.6563(2) -0.7296(3) 1.13852(15) 0.0292(8) Uani 1 1 d . . .
H9 H 0.6750 -0.7974 1.1463 0.035 Uiso 1 1 calc R . .
N3 N 0.67276(16) -0.57092(19) 1.09137(10) 0.0144(5) Uani 1 1 d . . .
C15 C 0.6836(2) -0.3289(3) 1.19710(13) 0.0225(7) Uani 1 1 d . . .
H15 H 0.6832 -0.3834 1.1725 0.027 Uiso 1 1 calc R . .
C13 C 0.7156(2) -0.1861(2) 1.13579(12) 0.0139(6) Uani 1 1 d . A .
N4 N 0.70118(17) -0.22488(19) 1.18780(10) 0.0144(5) Uani 1 1 d . . .
C17 C 0.6675(2) -0.2103(3) 1.32719(12) 0.0199(7) Uani 1 1 d . . .
H17A H 0.6155 -0.2454 1.3366 0.024 Uiso 1 1 calc R . .
H17B H 0.6583 -0.1362 1.3303 0.024 Uiso 1 1 calc R . .
C14 C 0.69852(19) -0.1679(2) 1.23380(12) 0.0140(6) Uani 1 1 d . . .
C10 C 0.6994(2) -0.6678(3) 1.10524(14) 0.0232(7) Uani 1 1 d . . .
H10 H 0.7486 -0.6946 1.0920 0.028 Uiso 1 1 calc R . .
C1 C 0.82198(18) -0.3744(2) 1.01465(12) 0.0121(5) Uani 1 1 d . . .
N8 N 0.59819(16) 0.17037(19) 0.99926(10) 0.0140(5) Uani 1 1 d . . .
C36 C 0.9022(2) 0.0336(3) 0.89465(15) 0.0283(8) Uani 1 1 d . . .
H021 H 0.8778 -0.0326 0.8951 0.034 Uiso 1 1 calc R A .
C7 C 0.5564(2) -0.5902(3) 1.14543(15) 0.0283(8) Uani 1 1 d . . .
H7 H 0.5082 -0.5615 1.1590 0.034 Uiso 1 1 calc R . .
C18 C 0.7490(2) -0.2423(3) 1.36680(13) 0.0218(7) Uani 1 1 d . . .
H18A H 0.7409 -0.2247 1.4033 0.033 Uiso 1 1 calc R . .
H18B H 0.8004 -0.2067 1.3580 0.033 Uiso 1 1 calc R . .
H18C H 0.7576 -0.3159 1.3643 0.033 Uiso 1 1 calc R . .
N9 N 0.87139(16) 0.1079(2) 0.92364(10) 0.0160(5) Uani 1 1 d . A .
N1 N 0.82757(16) -0.26977(19) 1.02119(10) 0.0131(5) Uani 1 1 d . . .
C35 C 0.9693(2) 0.0509(4) 0.86374(16) 0.0357(9) Uani 1 1 d . A .
H026 H 0.9900 -0.0031 0.8442 0.043 Uiso 1 1 calc R . .
N7 N 0.63358(15) 0.02547(19) 1.04071(10) 0.0123(5) Uani 1 1 d . . .
C26 C 0.73099(18) -0.1229(2) 1.03033(12) 0.0124(6) Uani 1 1 d . . .
H25 H 0.7342 -0.1035 0.9946 0.015 Uiso 1 1 calc R A .
C19 C 0.8413(2) 0.1602(3) 1.21807(14) 0.0232(7) Uani 1 1 d . . .
H19 H 0.8628 0.1098 1.1967 0.028 Uiso 1 1 calc R . .
N2 N 0.87896(16) -0.3982(2) 0.98019(10) 0.0149(5) Uani 1 1 d . . .
C6 C 0.6005(2) -0.5344(3) 1.11029(13) 0.0214(7) Uani 1 1 d . . .
H6 H 0.5793 -0.4688 1.0992 0.026 Uiso 1 1 calc R . .
C24 C 0.67152(19) -0.0969(2) 1.11467(12) 0.0147(6) Uani 1 1 d . . .
H24 H 0.6364 -0.0591 1.1352 0.018 Uiso 1 1 calc R A .
C25 C 0.68090(18) -0.0652(2) 1.06230(12) 0.0126(6) Uani 1 1 d . A .
C29 C 0.53215(19) 0.1486(2) 1.03050(12) 0.0168(6) Uani 1 1 d . A .
H034 H 0.4821 0.1889 1.0329 0.020 Uiso 1 1 calc R . .
N6 N 0.78097(17) 0.1319(2) 1.25011(11) 0.0179(5) Uani 1 1 d . . .
C27 C 0.66073(18) 0.0950(2) 1.00541(12) 0.0127(6) Uani 1 1 d . A .
C3 C 0.88973(19) -0.2292(2) 0.99088(12) 0.0164(6) Uani 1 1 d . . .
H3 H 0.9061 -0.1599 0.9888 0.020 Uiso 1 1 calc R . .
C11 C 0.77604(18) -0.2102(2) 1.05347(12) 0.0124(6) Uani 1 1 d . A .
C22 C 0.7798(3) 0.3070(3) 1.28112(15) 0.0284(8) Uani 1 1 d . . .
H22 H 0.7584 0.3557 1.3035 0.034 Uiso 1 1 calc R . .
C30 C 0.6002(2) 0.2647(2) 0.96629(13) 0.0190(6) Uani 1 1 d . A .
H04A H 0.6570 0.2685 0.9532 0.023 Uiso 1 1 calc R . .
H04B H 0.5957 0.3249 0.9892 0.023 Uiso 1 1 calc R . .
C4 C 0.8895(2) -0.5028(2) 0.95848(13) 0.0189(6) Uani 1 1 d . . .
H4A H 0.8793 -0.5537 0.9857 0.023 Uiso 1 1 calc R . .
H4B H 0.9502 -0.5111 0.9517 0.023 Uiso 1 1 calc R . .
C33 C 0.9728(3) 0.2267(4) 0.89112(16) 0.0365(10) Uani 1 1 d . A .
H042 H 0.9949 0.2939 0.8901 0.044 Uiso 1 1 calc R . .
N5 N 0.67625(17) -0.2354(2) 1.27047(10) 0.0162(5) Uani 1 1 d . . .
C34 C 1.0047(2) 0.1484(4) 0.86232(16) 0.0360(10) Uani 1 1 d . . .
H044 H 1.0499 0.1613 0.8420 0.043 Uiso 1 1 calc R A .
C31 C 0.5256(2) 0.2682(3) 0.91790(14) 0.0249(7) Uani 1 1 d . . .
H04C H 0.5299 0.3312 0.8978 0.037 Uiso 1 1 calc R A .
H04D H 0.4692 0.2661 0.9306 0.037 Uiso 1 1 calc R . .
H04E H 0.5305 0.2097 0.8946 0.037 Uiso 1 1 calc R . .
C32 C 0.9065(2) 0.2032(3) 0.92195(14) 0.0261(8) Uani 1 1 d . . .
H046 H 0.8855 0.2558 0.9423 0.031 Uiso 1 1 calc R A .
C16 C 0.6672(2) -0.3348(3) 1.24879(13) 0.0228(7) Uani 1 1 d . . .
H16 H 0.6526 -0.3944 1.2666 0.027 Uiso 1 1 calc R . .
C8 C 0.5852(2) -0.6890(3) 1.15991(15) 0.0293(8) Uani 1 1 d . . .
H8 H 0.5571 -0.7280 1.1838 0.035 Uiso 1 1 calc R . .
C28 C 0.55392(19) 0.0589(2) 1.05649(12) 0.0164(6) Uani 1 1 d . A .
H049 H 0.5221 0.0253 1.0805 0.020 Uiso 1 1 calc R . .
C2 C 0.9213(2) -0.3098(3) 0.96528(13) 0.0184(6) Uani 1 1 d . . .
H2 H 0.9636 -0.3068 0.9420 0.022 Uiso 1 1 calc R . .
C20 C 0.8720(2) 0.2604(3) 1.21582(14) 0.0287(8) Uani 1 1 d . . .
H20 H 0.9133 0.2773 1.1933 0.034 Uiso 1 1 calc R . .
C23 C 0.7517(2) 0.2050(3) 1.28080(14) 0.0231(7) Uani 1 1 d . . .
H23 H 0.7103 0.1866 1.3030 0.028 Uiso 1 1 calc R . .
C21 C 0.8402(3) 0.3353(3) 1.24767(15) 0.0314(9) Uani 1 1 d . . .
H21 H 0.8593 0.4037 1.2466 0.038 Uiso 1 1 calc R . .
C5 C 0.8261(3) -0.5235(3) 0.90626(14) 0.0297(8) Uani 1 1 d . . .
H5A H 0.8354 -0.5925 0.8938 0.045 Uiso 1 1 calc R . .
H5B H 0.8368 -0.4743 0.8789 0.045 Uiso 1 1 calc R . .
H5C H 0.7657 -0.5167 0.9129 0.045 Uiso 1 1 calc R . .
I5 I 0.86837(6) 0.13813(7) 1.05814(5) 0.01642(13) Uani 0.75 1 d P A 1
I5A I 0.8616(2) 0.1541(3) 1.05732(16) 0.0527(9) Uani 0.25 1 d PU A 1


_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
I3 Pd2 2.6032(3) . ?
I2 Pd1 2.5998(3) . ?
I1 Pd1 2.6170(3) . ?
I4 Pd2 2.6160(3) . ?
I6 Pd3 2.6086(3) . ?
Pd1 C1 1.962(3) . ?
Pd1 N3 2.105(2) . ?
Pd3 C27 1.970(3) . ?
Pd3 N9 2.090(2) . ?
Pd3 I5A 2.592(4) . ?
Pd3 I5 2.6001(12) . ?
Pd2 C14 1.963(3) . ?
Pd2 N6 2.100(3) . ?
C12 C11 1.389(4) . ?
C12 C13 1.391(4) . ?
C9 C8 1.379(5) . ?
C9 C10 1.383(5) . ?
N3 C10 1.340(4) . ?
N3 C6 1.345(4) . ?
C15 C16 1.346(4) . ?
C15 N4 1.392(4) . ?
C13 C24 1.389(4) . ?
C13 N4 1.432(4) . ?
N4 C14 1.362(4) . ?
C17 N5 1.469(4) . ?
C17 C18 1.510(4) . ?
C14 N5 1.340(4) . ?
C1 N2 1.344(4) . ?
C1 N1 1.359(4) . ?
N8 C27 1.350(4) . ?
N8 C29 1.390(4) . ?
N8 C30 1.468(4) . ?
C36 N9 1.326(4) . ?
C36 C35 1.387(5) . ?
C7 C8 1.375(5) . ?
C7 C6 1.382(5) . ?
N9 C32 1.341(4) . ?
N1 C3 1.398(4) . ?
N1 C11 1.429(4) . ?
C35 C34 1.369(6) . ?
N7 C27 1.361(4) . ?
N7 C28 1.397(4) . ?
N7 C25 1.430(4) . ?
C26 C11 1.392(4) . ?
C26 C25 1.397(4) . ?
C19 N6 1.354(4) . ?
C19 C20 1.377(5) . ?
N2 C2 1.387(4) . ?
N2 C4 1.469(4) . ?
C24 C25 1.390(4) . ?
C29 C28 1.338(4) . ?
N6 C23 1.332(4) . ?
C3 C2 1.345(4) . ?
C22 C23 1.380(5) . ?
C22 C21 1.381(5) . ?
C30 C31 1.514(4) . ?
C4 C5 1.508(5) . ?
C33 C34 1.368(6) . ?
C33 C32 1.391(5) . ?
N5 C16 1.386(4) . ?
C20 C21 1.381(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 177.32(11) . . ?
C1 Pd1 I2 87.64(8) . . ?
N3 Pd1 I2 93.98(7) . . ?
C1 Pd1 I1 86.43(8) . . ?
N3 Pd1 I1 91.94(7) . . ?
I2 Pd1 I1 174.067(11) . . ?
C27 Pd3 N9 173.84(11) . . ?
C27 Pd3 I5A 88.23(12) . . ?
N9 Pd3 I5A 92.27(11) . . ?
C27 Pd3 I5 90.01(9) . . ?
N9 Pd3 I5 91.01(7) . . ?
I5A Pd3 I5 5.07(9) . . ?
C27 Pd3 I6 87.17(8) . . ?
N9 Pd3 I6 92.53(7) . . ?
I5A Pd3 I6 174.92(9) . . ?
I5 Pd3 I6 172.54(3) . . ?
C14 Pd2 N6 174.66(11) . . ?
C14 Pd2 I3 85.53(8) . . ?
N6 Pd2 I3 91.76(7) . . ?
C14 Pd2 I4 89.73(8) . . ?
N6 Pd2 I4 93.45(7) . . ?
I3 Pd2 I4 172.190(12) . . ?
C11 C12 C13 118.4(3) . . ?
C8 C9 C10 119.0(3) . . ?
C10 N3 C6 117.7(3) . . ?
C10 N3 Pd1 121.9(2) . . ?
C6 N3 Pd1 119.9(2) . . ?
C16 C15 N4 106.4(3) . . ?
C24 C13 C12 121.5(3) . . ?
C24 C13 N4 119.6(3) . . ?
C12 C13 N4 118.8(3) . . ?
C14 N4 C15 110.4(3) . . ?
C14 N4 C13 126.5(3) . . ?
C15 N4 C13 123.1(3) . . ?
N5 C17 C18 111.8(3) . . ?
N5 C14 N4 105.2(3) . . ?
N5 C14 Pd2 128.7(2) . . ?
N4 C14 Pd2 125.7(2) . . ?
N3 C10 C9 122.5(3) . . ?
N2 C1 N1 105.5(2) . . ?
N2 C1 Pd1 127.3(2) . . ?
N1 C1 Pd1 127.2(2) . . ?
C27 N8 C29 110.4(2) . . ?
C27 N8 C30 125.6(2) . . ?
C29 N8 C30 123.9(3) . . ?
N9 C36 C35 122.5(4) . . ?
C8 C7 C6 118.7(3) . . ?
C36 N9 C32 117.9(3) . . ?
C36 N9 Pd3 125.7(2) . . ?
C32 N9 Pd3 116.2(2) . . ?
C1 N1 C3 110.0(2) . . ?
C1 N1 C11 124.8(2) . . ?
C3 N1 C11 125.2(3) . . ?
C34 C35 C36 119.1(4) . . ?
C27 N7 C28 110.0(2) . . ?
C27 N7 C25 126.3(2) . . ?
C28 N7 C25 123.6(2) . . ?
C11 C26 C25 118.2(3) . . ?
N6 C19 C20 122.8(3) . . ?
C1 N2 C2 110.8(3) . . ?
C1 N2 C4 124.0(3) . . ?
C2 N2 C4 125.0(3) . . ?
N3 C6 C7 122.8(3) . . ?
C13 C24 C25 118.7(3) . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 N7 118.0(3) . . ?
C26 C25 N7 120.6(3) . . ?
C28 C29 N8 107.3(3) . . ?
C23 N6 C19 117.6(3) . . ?
C23 N6 Pd2 124.6(2) . . ?
C19 N6 Pd2 117.7(2) . . ?
N8 C27 N7 105.5(2) . . ?
N8 C27 Pd3 123.8(2) . . ?
N7 C27 Pd3 130.7(2) . . ?
C2 C3 N1 106.7(3) . . ?
C12 C11 C26 121.8(3) . . ?
C12 C11 N1 119.5(3) . . ?
C26 C11 N1 118.7(3) . . ?
C23 C22 C21 118.9(3) . . ?
N8 C30 C31 112.7(3) . . ?
N2 C4 C5 112.6(3) . . ?
C34 C33 C32 118.2(4) . . ?
C14 N5 C16 110.9(3) . . ?
C14 N5 C17 125.2(3) . . ?
C16 N5 C17 123.8(3) . . ?
C33 C34 C35 119.4(3) . . ?
N9 C32 C33 122.8(4) . . ?
C15 C16 N5 107.1(3) . . ?
C7 C8 C9 119.1(3) . . ?
C29 C28 N7 106.9(3) . . ?
C3 C2 N2 107.0(3) . . ?
C19 C20 C21 118.7(3) . . ?
N6 C23 C22 123.1(3) . . ?
C22 C21 C20 119.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.154
_database_code_depnum_ccdc_archive 'CCDC 1021276'
