# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

#######################################################################
#
#                 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 
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data_miquel2
_database_code_depnum_ccdc_archive 'CCDC 235281'

_audit_creation_date             2004-03-01T11:45:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C52 H57 Cl9 N12 P4 Pd4'
_chemical_formula_sum            'C52.50 H56.50 Cl10 N12 P4 Pd4'
_chemical_formula_weight         1759.58
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.541(11)
_cell_length_b                   17.474(4)
_cell_length_c                   24.144(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.257(10)
_cell_angle_gamma                90
_cell_volume                     13465(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    377
_cell_measurement_theta_min      3.074
_cell_measurement_theta_max      22.938
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.5
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -1 0 0.281
-10 1 2 0.278
-3 1 5 0.402
2 3 3 0.349
-3 -5 -4 0.358
-1 -4 3 0.357
0 1 -2 0.453
1 -3 13 0.559
-1 -1 -3 0.473
3 -1 0 0.243
-4 1 1 0.314
-7 7 8 0.268
5 -7 -1 0.288
4 -4 -5 0.449

_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_absorpt_correction_T_min  0.4491
_exptl_absorpt_correction_T_max  0.5039
_exptl_absorpt_correction_T_ave  0.4422

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_number            71813
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_reflns_number_total             13853
_reflns_number_gt                10142
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.0481P)^2^+213.8975P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13853
_refine_ls_number_parameters     735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.188

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.613630(13) 0.20502(2) 0.313049(17) 0.01064(11) Uani 1 1 d . . .
Pd2 Pd 0.585318(13) 0.22542(3) 0.171700(17) 0.01186(11) Uani 1 1 d . . .
Pd3 Pd 0.475480(13) 0.30048(2) 0.382385(18) 0.01155(11) Uani 1 1 d . . .
Pd4 Pd 0.579972(13) 0.27866(2) 0.382805(18) 0.01096(11) Uani 1 1 d . . .
Cl1 Cl 0.63823(5) 0.14905(9) 0.23304(6) 0.0192(3) Uani 1 1 d . . .
Cl2 Cl 0.58464(5) 0.30646(8) 0.25101(6) 0.0161(3) Uani 1 1 d . . .
Cl3 Cl 0.51931(4) 0.20004(8) 0.35945(6) 0.0162(3) Uani 1 1 d . . .
Cl4 Cl 0.53897(4) 0.36381(9) 0.43073(6) 0.0177(3) Uani 1 1 d . . .
P1 P 0.62843(5) 0.10905(9) 0.37132(6) 0.0132(3) Uani 1 1 d . . .
P2 P 0.58159(5) 0.15137(9) 0.09833(6) 0.0136(3) Uani 1 1 d . . .
P3 P 0.43255(5) 0.39249(9) 0.39258(6) 0.0130(3) Uani 1 1 d . . .
P4 P 0.63772(5) 0.34588(9) 0.39991(6) 0.0136(3) Uani 1 1 d . . .
N11 N 0.64725(16) 0.1154(3) 0.4423(2) 0.0192(11) Uani 1 1 d . . .
N12 N 0.66333(15) 0.0451(3) 0.3538(2) 0.0163(11) Uani 1 1 d . . .
N13 N 0.58674(15) 0.0514(3) 0.3698(2) 0.0153(10) Uani 1 1 d . . .
N21 N 0.58202(15) 0.0585(3) 0.1180(2) 0.0164(11) Uani 1 1 d . . .
N22 N 0.62349(15) 0.1564(3) 0.0662(2) 0.0175(11) Uani 1 1 d . . .
N23 N 0.54240(15) 0.1511(3) 0.0400(2) 0.0185(11) Uani 1 1 d . . .
N31 N 0.38183(14) 0.3984(3) 0.3580(2) 0.0137(10) Uani 1 1 d . . .
N32 N 0.42597(15) 0.4084(3) 0.4590(2) 0.0160(10) Uani 1 1 d . . .
N33 N 0.45088(15) 0.4783(3) 0.3741(2) 0.0166(11) Uani 1 1 d . . .
N41 N 0.65246(15) 0.3722(3) 0.4686(2) 0.0179(11) Uani 1 1 d . . .
N42 N 0.63372(15) 0.4275(3) 0.3620(2) 0.0170(11) Uani 1 1 d . . .
N43 N 0.68510(15) 0.3149(3) 0.3888(2) 0.0167(11) Uani 1 1 d . . .
C112 C 0.6853(2) 0.0856(4) 0.4715(3) 0.0269(15) Uani 1 1 d . . .
H112 H 0.7038 0.0554 0.4561 0.032 Uiso 1 1 calc R . .
C113 C 0.6905(2) 0.1081(4) 0.5257(3) 0.0309(16) Uani 1 1 d . . .
H113 H 0.7133 0.0964 0.5541 0.037 Uiso 1 1 calc R . .
C114 C 0.6558(3) 0.1524(4) 0.5320(3) 0.0327(17) Uani 1 1 d . . .
H114 H 0.6514 0.1747 0.5653 0.039 Uiso 1 1 calc R . .
C115 C 0.6297(2) 0.1571(4) 0.4806(3) 0.0295(16) Uani 1 1 d . . .
H115 H 0.6045 0.1838 0.4726 0.035 Uiso 1 1 calc R . .
C122 C 0.70098(19) 0.0642(4) 0.3389(3) 0.0202(13) Uani 1 1 d . . .
H122 H 0.7093 0.1132 0.3308 0.024 Uiso 1 1 calc R . .
C123 C 0.7236(2) -0.0009(4) 0.3381(3) 0.0268(16) Uani 1 1 d . . .
H123 H 0.7503 -0.0044 0.3298 0.032 Uiso 1 1 calc R . .
C124 C 0.6992(2) -0.0626(4) 0.3522(3) 0.0334(17) Uani 1 1 d . . .
H124 H 0.707 -0.1138 0.3544 0.04 Uiso 1 1 calc R . .
C125 C 0.6627(2) -0.0340(4) 0.3620(3) 0.0277(15) Uani 1 1 d . . .
H125 H 0.6411 -0.062 0.3723 0.033 Uiso 1 1 calc R . .
C132 C 0.5766(2) 0.0057(4) 0.4125(3) 0.0221(14) Uani 1 1 d . . .
H132 H 0.5891 0.0079 0.4506 0.027 Uiso 1 1 calc R . .
C133 C 0.5455(2) -0.0422(4) 0.3891(3) 0.0257(15) Uani 1 1 d . . .
H133 H 0.5328 -0.0787 0.4081 0.031 Uiso 1 1 calc R . .
C134 C 0.5358(2) -0.0269(4) 0.3302(3) 0.0286(16) Uani 1 1 d . . .
H134 H 0.5155 -0.0518 0.3037 0.034 Uiso 1 1 calc R . .
C135 C 0.5610(2) 0.0301(4) 0.3193(3) 0.0221(14) Uani 1 1 d . . .
H135 H 0.5611 0.0515 0.2841 0.027 Uiso 1 1 calc R . .
C212 C 0.5623(2) 0.0310(4) 0.1604(3) 0.0264(15) Uani 1 1 d . . .
H212 H 0.5448 0.0589 0.1791 0.032 Uiso 1 1 calc R . .
C213 C 0.5731(2) -0.0437(4) 0.1697(3) 0.0311(17) Uani 1 1 d . . .
H213 H 0.5641 -0.076 0.1956 0.037 Uiso 1 1 calc R . .
C214 C 0.6002(2) -0.0636(4) 0.1333(3) 0.0308(16) Uani 1 1 d . . .
H214 H 0.6125 -0.1114 0.1312 0.037 Uiso 1 1 calc R . .
C215 C 0.6056(2) -0.0016(4) 0.1020(3) 0.0228(14) Uani 1 1 d . . .
H215 H 0.6221 0.0006 0.0746 0.027 Uiso 1 1 calc R . .
C222 C 0.6645(2) 0.1627(4) 0.0973(3) 0.0251(15) Uani 1 1 d . . .
H222 H 0.6722 0.1769 0.135 0.03 Uiso 1 1 calc R . .
C223 C 0.6909(2) 0.1441(5) 0.0621(3) 0.0333(17) Uani 1 1 d . . .
H223 H 0.72 0.1436 0.0717 0.04 Uiso 1 1 calc R . .
C224 C 0.6664(2) 0.1255(5) 0.0082(3) 0.0350(18) Uani 1 1 d . . .
H224 H 0.6766 0.1105 -0.0236 0.042 Uiso 1 1 calc R . .
C225 C 0.6259(2) 0.1335(4) 0.0116(3) 0.0234(14) Uani 1 1 d . . .
H225 H 0.6031 0.1251 -0.0176 0.028 Uiso 1 1 calc R . .
C232 C 0.5329(2) 0.2132(4) 0.0037(3) 0.0242(14) Uani 1 1 d . . .
H232 H 0.5494 0.2565 0.003 0.029 Uiso 1 1 calc R . .
C233 C 0.4953(2) 0.1998(4) -0.0305(3) 0.0298(16) Uani 1 1 d . . .
H233 H 0.4818 0.2311 -0.0596 0.036 Uiso 1 1 calc R . .
C234 C 0.4802(2) 0.1283(5) -0.0133(3) 0.0306(17) Uani 1 1 d . . .
H234 H 0.4547 0.1055 -0.0288 0.037 Uiso 1 1 calc R . .
C235 C 0.5094(2) 0.0996(4) 0.0292(3) 0.0240(14) Uani 1 1 d . . .
H235 H 0.5076 0.0535 0.0478 0.029 Uiso 1 1 calc R . .
C312 C 0.35066(18) 0.3461(4) 0.3640(3) 0.0197(13) Uani 1 1 d . . .
H312 H 0.3535 0.306 0.3898 0.024 Uiso 1 1 calc R . .
C313 C 0.3156(2) 0.3634(4) 0.3261(3) 0.0249(15) Uani 1 1 d . . .
H313 H 0.2899 0.3383 0.3215 0.03 Uiso 1 1 calc R . .
C314 C 0.3255(2) 0.4279(4) 0.2943(3) 0.0279(16) Uani 1 1 d . . .
H314 H 0.3072 0.4519 0.2651 0.033 Uiso 1 1 calc R . .
C315 C 0.36562(19) 0.4477(4) 0.3140(2) 0.0185(13) Uani 1 1 d . . .
H315 H 0.38 0.4874 0.3004 0.022 Uiso 1 1 calc R . .
C323 C 0.4007(2) 0.4498(4) 0.5332(3) 0.0303(16) Uani 1 1 d . . .
H323 H 0.3828 0.4683 0.5557 0.036 Uiso 1 1 calc R . .
C324 C 0.4438(2) 0.4306(4) 0.5519(3) 0.0252(15) Uani 1 1 d . . .
H324 H 0.4589 0.4343 0.5887 0.03 Uiso 1 1 calc R . .
C325 C 0.45864(19) 0.4064(4) 0.5068(2) 0.0191(13) Uani 1 1 d . . .
H325 H 0.486 0.3908 0.5071 0.023 Uiso 1 1 calc R . .
C332 C 0.4419(2) 0.5498(4) 0.3938(3) 0.0245(15) Uani 1 1 d . . .
H332 H 0.4288 0.5594 0.424 0.029 Uiso 1 1 calc R . .
C333 C 0.4557(2) 0.6030(4) 0.3612(3) 0.0313(17) Uani 1 1 d . . .
H333 H 0.4537 0.6557 0.3651 0.038 Uiso 1 1 calc R . .
C334 C 0.4737(2) 0.5644(4) 0.3200(3) 0.0300(17) Uani 1 1 d . . .
H334 H 0.4857 0.5874 0.2922 0.036 Uiso 1 1 calc R . .
C335 C 0.47034(19) 0.4881(4) 0.3284(3) 0.0208(14) Uani 1 1 d . . .
H335 H 0.4794 0.4493 0.3073 0.025 Uiso 1 1 calc R . .
C412 C 0.68693(19) 0.4185(4) 0.4916(3) 0.0260(15) Uani 1 1 d . . .
H412 H 0.7054 0.441 0.4715 0.031 Uiso 1 1 calc R . .
C413 C 0.6888(2) 0.4250(4) 0.5478(3) 0.0304(17) Uani 1 1 d . . .
H413 H 0.7085 0.4531 0.5728 0.037 Uiso 1 1 calc R . .
C414 C 0.6553(2) 0.3811(4) 0.5619(3) 0.0292(16) Uani 1 1 d . . .
H414 H 0.6494 0.3748 0.5978 0.035 Uiso 1 1 calc R . .
C415 C 0.6338(2) 0.3505(4) 0.5133(3) 0.0224(14) Uani 1 1 d . . .
H415 H 0.6101 0.3197 0.5103 0.027 Uiso 1 1 calc R . .
C422 C 0.59569(19) 0.4613(3) 0.3375(2) 0.0172(13) Uani 1 1 d . . .
H422 H 0.5693 0.4396 0.3355 0.021 Uiso 1 1 calc R . .
C423 C 0.6035(2) 0.5310(4) 0.3172(3) 0.0241(14) Uani 1 1 d . . .
H423 H 0.5835 0.5654 0.2991 0.029 Uiso 1 1 calc R . .
C424 C 0.6473(2) 0.5423(4) 0.3283(3) 0.0269(15) Uani 1 1 d . . .
H424 H 0.6612 0.5853 0.3185 0.032 Uiso 1 1 calc R . .
C425 C 0.6657(2) 0.4798(4) 0.3557(3) 0.0237(14) Uani 1 1 d . . .
H425 H 0.6943 0.4726 0.3682 0.028 Uiso 1 1 calc R . .
C432 C 0.71269(19) 0.2698(4) 0.4273(3) 0.0238(14) Uani 1 1 d . . .
H432 H 0.712 0.2625 0.4652 0.029 Uiso 1 1 calc R . .
C433 C 0.7408(2) 0.2387(4) 0.3984(3) 0.0296(16) Uani 1 1 d . . .
H433 H 0.7632 0.2072 0.4137 0.035 Uiso 1 1 calc R . .
C434 C 0.7302(2) 0.2624(4) 0.3411(3) 0.0246(15) Uani 1 1 d . . .
H434 H 0.7444 0.2494 0.3126 0.029 Uiso 1 1 calc R . .
C435 C 0.69542(19) 0.3075(4) 0.3354(3) 0.0200(13) Uani 1 1 d . . .
H435 H 0.6811 0.3294 0.3021 0.024 Uiso 1 1 calc R . .
C322 C 0.39042(19) 0.4365(4) 0.4770(3) 0.0211(14) Uani 1 1 d . . .
H322 H 0.3643 0.4446 0.4542 0.025 Uiso 1 1 calc R . .
C001 C 0.4210(5) 0.7545(10) 0.1421(7) 0.041(4) Uiso 0.5 1 d P . .
H00A H 0.4228 0.7479 0.1032 0.062 Uiso 0.5 1 calc PR . .
H00B H 0.4074 0.8022 0.1466 0.062 Uiso 0.5 1 calc PR . .
H00C H 0.405 0.7132 0.1536 0.062 Uiso 0.5 1 calc PR . .
C002 C 0.4588(7) 0.7547(15) 0.1734(10) 0.075(6) Uiso 0.5 1 d P . .
H00D H 0.4733 0.7936 0.156 0.09 Uiso 0.5 1 calc PR . .
H00E H 0.4705 0.7064 0.1641 0.09 Uiso 0.5 1 calc PR . .
C003 C 0.4752(7) 0.7632(13) 0.2308(9) 0.069(6) Uiso 0.5 1 d P . .
H00F H 0.461 0.7241 0.2486 0.083 Uiso 0.5 1 calc PR . .
H00G H 0.4636 0.8115 0.2405 0.083 Uiso 0.5 1 calc PR . .
C80 C 0.1853(5) 0.1829(8) 0.4716(7) 0.121(6) Uani 1 1 d . . .
H80A H 0.1786 0.2247 0.4948 0.145 Uiso 1 1 calc R . .
H80B H 0.1597 0.1537 0.4595 0.145 Uiso 1 1 calc R . .
C81 C 0.2045(2) 0.5179(4) 0.1935(3) 0.0307(16) Uani 1 1 d . . .
H81A H 0.1847 0.5333 0.1599 0.037 Uiso 1 1 calc R . .
H81B H 0.1897 0.5167 0.2248 0.037 Uiso 1 1 calc R . .
Cl5 Cl 0.22056(9) 0.12478(19) 0.51359(13) 0.0773(8) Uani 1 1 d . . .
Cl6 Cl 0.19884(10) 0.22166(17) 0.41282(13) 0.0753(8) Uani 1 1 d . . .
Cl7 Cl 0.22385(6) 0.42541(11) 0.18331(8) 0.0371(4) Uani 1 1 d . . .
Cl8 Cl 0.24563(5) 0.58536(12) 0.20786(8) 0.0377(4) Uani 1 1 d . . .
Cl9 Cl 0.29699(17) 0.7498(3) 0.2252(2) 0.1004(15) Uiso 0.7 1 d P . .
Cl10 Cl 0.3752(2) 0.7372(4) 0.3008(3) 0.130(2) Uiso 0.7 1 d P . .
Cl11 Cl 0.3994(9) 0.7509(17) 0.2367(12) 0.228(11) Uiso 0.3 1 d P . .
Cl12 Cl 0.3299(10) 0.7126(17) 0.2902(13) 0.232(12) Uiso 0.3 1 d P . .
C83 C 0.3500(6) 0.7929(11) 0.2529(8) 0.131(6) Uiso 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
Pd1 0.0106(2) 0.0085(2) 0.0133(2) 0.00089(16) 0.00330(16) 0.00180(17)
Pd2 0.0116(2) 0.0106(2) 0.0134(2) -0.00018(17) 0.00246(16) 0.00276(17)
Pd3 0.0092(2) 0.0096(2) 0.0161(2) -0.00258(17) 0.00333(16) -0.00077(17)
Pd4 0.0086(2) 0.0101(2) 0.0144(2) -0.00120(16) 0.00280(16) -0.00013(17)
Cl1 0.0205(7) 0.0202(8) 0.0171(7) 0.0003(6) 0.0041(6) 0.0117(6)
Cl2 0.0228(7) 0.0106(7) 0.0148(6) 0.0006(5) 0.0035(5) 0.0061(6)
Cl3 0.0115(7) 0.0116(7) 0.0269(7) -0.0048(6) 0.0070(6) -0.0005(6)
Cl4 0.0118(7) 0.0171(8) 0.0248(7) -0.0089(6) 0.0047(5) -0.0029(6)
P1 0.0131(7) 0.0122(8) 0.0148(7) 0.0017(6) 0.0040(6) 0.0009(6)
P2 0.0133(7) 0.0117(8) 0.0156(7) -0.0021(6) 0.0023(6) 0.0021(6)
P3 0.0116(7) 0.0124(8) 0.0149(7) -0.0008(6) 0.0027(5) 0.0011(6)
P4 0.0090(7) 0.0123(8) 0.0193(7) -0.0020(6) 0.0021(6) -0.0006(6)
N11 0.023(3) 0.017(3) 0.017(2) 0.004(2) 0.001(2) 0.000(2)
N12 0.015(3) 0.013(3) 0.021(3) 0.002(2) 0.002(2) 0.005(2)
N13 0.014(2) 0.010(3) 0.023(3) 0.001(2) 0.004(2) -0.001(2)
N21 0.016(3) 0.011(3) 0.021(3) 0.000(2) 0.002(2) 0.003(2)
N22 0.015(3) 0.018(3) 0.020(3) -0.005(2) 0.006(2) 0.001(2)
N23 0.016(3) 0.018(3) 0.020(3) -0.005(2) 0.001(2) -0.002(2)
N31 0.013(2) 0.012(3) 0.017(2) -0.002(2) 0.0049(19) 0.001(2)
N32 0.016(3) 0.013(3) 0.018(2) -0.001(2) 0.002(2) -0.001(2)
N33 0.014(2) 0.014(3) 0.022(3) -0.003(2) 0.002(2) -0.002(2)
N41 0.013(2) 0.018(3) 0.021(3) -0.007(2) 0.000(2) -0.002(2)
N42 0.013(2) 0.014(3) 0.024(3) -0.001(2) 0.004(2) 0.000(2)
N43 0.009(2) 0.013(3) 0.027(3) -0.004(2) 0.002(2) -0.001(2)
C112 0.018(3) 0.033(4) 0.028(3) 0.002(3) -0.001(3) 0.003(3)
C113 0.025(4) 0.041(5) 0.026(4) 0.004(3) 0.003(3) -0.002(3)
C114 0.059(5) 0.022(4) 0.016(3) 0.001(3) 0.004(3) -0.005(4)
C115 0.042(4) 0.024(4) 0.027(4) 0.004(3) 0.016(3) 0.009(3)
C122 0.014(3) 0.020(3) 0.026(3) -0.001(3) 0.003(2) 0.002(3)
C123 0.016(3) 0.039(4) 0.026(3) 0.001(3) 0.006(3) 0.012(3)
C124 0.041(4) 0.019(4) 0.044(4) 0.003(3) 0.017(4) 0.013(3)
C125 0.032(4) 0.014(3) 0.039(4) 0.005(3) 0.013(3) 0.006(3)
C132 0.022(3) 0.019(3) 0.028(3) 0.007(3) 0.011(3) -0.001(3)
C133 0.021(3) 0.016(3) 0.042(4) 0.005(3) 0.012(3) -0.006(3)
C134 0.023(4) 0.025(4) 0.036(4) -0.003(3) 0.001(3) -0.011(3)
C135 0.023(3) 0.021(4) 0.020(3) 0.002(3) 0.001(3) -0.005(3)
C212 0.024(3) 0.022(4) 0.034(4) 0.002(3) 0.009(3) 0.002(3)
C213 0.028(4) 0.024(4) 0.039(4) 0.015(3) 0.002(3) 0.004(3)
C214 0.028(4) 0.022(4) 0.041(4) 0.002(3) 0.003(3) 0.011(3)
C215 0.021(3) 0.022(4) 0.025(3) -0.004(3) 0.002(3) 0.003(3)
C222 0.022(3) 0.026(4) 0.028(3) -0.006(3) 0.005(3) -0.002(3)
C223 0.022(4) 0.048(5) 0.032(4) -0.008(3) 0.012(3) -0.001(3)
C224 0.032(4) 0.042(5) 0.035(4) -0.014(3) 0.017(3) 0.001(4)
C225 0.027(4) 0.025(4) 0.019(3) -0.008(3) 0.005(3) -0.004(3)
C232 0.026(4) 0.018(3) 0.026(3) 0.001(3) -0.001(3) 0.001(3)
C233 0.032(4) 0.033(4) 0.022(3) -0.007(3) -0.002(3) 0.009(3)
C234 0.015(3) 0.044(5) 0.030(4) -0.006(3) -0.003(3) 0.002(3)
C235 0.021(3) 0.021(4) 0.031(4) -0.009(3) 0.009(3) -0.004(3)
C312 0.013(3) 0.017(3) 0.028(3) -0.002(3) 0.003(2) 0.002(3)
C313 0.018(3) 0.026(4) 0.033(4) -0.004(3) 0.010(3) 0.002(3)
C314 0.022(3) 0.034(4) 0.025(3) -0.005(3) -0.002(3) 0.010(3)
C315 0.017(3) 0.019(3) 0.020(3) 0.003(3) 0.004(2) 0.006(3)
C323 0.029(4) 0.039(4) 0.025(3) -0.012(3) 0.012(3) 0.008(3)
C324 0.028(4) 0.025(4) 0.022(3) -0.010(3) 0.002(3) 0.003(3)
C325 0.017(3) 0.017(3) 0.021(3) -0.002(3) 0.001(2) 0.004(3)
C332 0.020(3) 0.016(3) 0.037(4) -0.005(3) 0.002(3) 0.000(3)
C333 0.028(4) 0.017(4) 0.043(4) 0.000(3) -0.009(3) -0.003(3)
C334 0.029(4) 0.030(4) 0.030(4) 0.015(3) 0.004(3) -0.012(3)
C335 0.017(3) 0.026(4) 0.018(3) 0.000(3) 0.001(2) -0.005(3)
C412 0.013(3) 0.024(4) 0.038(4) -0.013(3) -0.002(3) -0.002(3)
C413 0.019(3) 0.029(4) 0.035(4) -0.020(3) -0.014(3) 0.009(3)
C414 0.033(4) 0.026(4) 0.025(3) -0.005(3) -0.003(3) 0.009(3)
C415 0.026(3) 0.015(3) 0.025(3) 0.001(3) 0.002(3) 0.004(3)
C422 0.012(3) 0.016(3) 0.022(3) -0.003(2) 0.001(2) 0.004(3)
C423 0.029(4) 0.018(4) 0.025(3) 0.000(3) 0.005(3) 0.006(3)
C424 0.029(4) 0.015(3) 0.039(4) 0.006(3) 0.013(3) 0.000(3)
C425 0.019(3) 0.017(3) 0.037(4) -0.002(3) 0.008(3) -0.005(3)
C432 0.013(3) 0.021(4) 0.034(4) 0.002(3) -0.001(3) 0.005(3)
C433 0.012(3) 0.019(4) 0.054(5) -0.002(3) -0.002(3) 0.008(3)
C434 0.016(3) 0.018(3) 0.043(4) -0.002(3) 0.014(3) -0.003(3)
C435 0.019(3) 0.013(3) 0.030(3) 0.000(3) 0.008(3) -0.005(3)
C322 0.014(3) 0.031(4) 0.019(3) -0.003(3) 0.004(2) 0.004(3)
C80 0.106(11) 0.089(10) 0.198(17) 0.072(11) 0.103(12) 0.043(9)
C81 0.016(3) 0.033(4) 0.039(4) -0.004(3) -0.003(3) 0.010(3)
Cl5 0.0622(16) 0.085(2) 0.093(2) 0.0144(17) 0.0359(15) -0.0111(15)
Cl6 0.0780(19) 0.0659(18) 0.0806(19) -0.0023(14) 0.0121(15) 0.0090(15)
Cl7 0.0374(10) 0.0337(10) 0.0369(10) -0.0100(8) -0.0009(8) 0.0177(9)
Cl8 0.0241(9) 0.0395(11) 0.0479(11) 0.0017(9) 0.0028(8) 0.0027(8)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P1 2.1815(16) . ?
Pd1 Cl2 2.3925(15) . ?
Pd1 Cl1 2.4357(15) . ?
Pd1 Pd4 2.5322(7) . ?
Pd2 P2 2.1778(15) . ?
Pd2 Cl2 2.3853(14) . ?
Pd2 Cl1 2.4379(15) . ?
Pd2 Pd3 2.5162(8) 2_655 ?
Pd3 P3 2.1752(16) . ?
Pd3 Cl3 2.3937(15) . ?
Pd3 Cl4 2.4320(15) . ?
Pd3 Pd2 2.5162(8) 2_655 ?
Pd4 P4 2.1860(16) . ?
Pd4 Cl3 2.3806(15) . ?
Pd4 Cl4 2.4363(15) . ?
P1 N13 1.684(5) . ?
P1 N12 1.704(5) . ?
P1 N11 1.707(5) . ?
P2 N21 1.690(5) . ?
P2 N22 1.697(5) . ?
P2 N23 1.705(5) . ?
P3 N32 1.682(5) . ?
P3 N31 1.701(5) . ?
P3 N33 1.705(5) . ?
P4 N42 1.686(5) . ?
P4 N41 1.697(5) . ?
P4 N43 1.704(5) . ?
N11 C115 1.385(8) . ?
N11 C112 1.401(8) . ?
N12 C122 1.384(8) . ?
N12 C125 1.396(8) . ?
N13 C135 1.389(8) . ?
N13 C132 1.394(8) . ?
N21 C212 1.398(8) . ?
N21 C215 1.399(8) . ?
N22 C225 1.394(8) . ?
N22 C222 1.401(8) . ?
N23 C235 1.388(8) . ?
N23 C232 1.391(8) . ?
N31 C315 1.390(8) . ?
N31 C312 1.394(8) . ?
N32 C322 1.401(8) . ?
N32 C325 1.409(7) . ?
N33 C335 1.386(8) . ?
N33 C332 1.388(8) . ?
N41 C415 1.391(8) . ?
N41 C412 1.407(8) . ?
N42 C422 1.394(8) . ?
N42 C425 1.415(8) . ?
N43 C435 1.400(8) . ?
N43 C432 1.402(8) . ?
C112 C113 1.345(10) . ?
C113 C114 1.402(11) . ?
C114 C115 1.362(10) . ?
C122 C123 1.357(9) . ?
C123 C124 1.418(10) . ?
C124 C125 1.350(10) . ?
C132 C133 1.349(9) . ?
C133 C134 1.422(10) . ?
C134 C135 1.349(9) . ?
C212 C213 1.359(10) . ?
C213 C214 1.406(10) . ?
C214 C215 1.352(10) . ?
C222 C223 1.362(9) . ?
C223 C224 1.426(10) . ?
C224 C225 1.347(10) . ?
C232 C233 1.356(9) . ?
C233 C234 1.433(11) . ?
C234 C235 1.351(9) . ?
C312 C313 1.351(9) . ?
C313 C314 1.435(10) . ?
C314 C315 1.346(9) . ?
C323 C322 1.352(9) . ?
C323 C324 1.426(10) . ?
C324 C325 1.343(9) . ?
C332 C333 1.349(10) . ?
C333 C334 1.421(11) . ?
C334 C335 1.357(10) . ?
C412 C413 1.349(10) . ?
C413 C414 1.428(11) . ?
C414 C415 1.353(9) . ?
C422 C423 1.356(9) . ?
C423 C424 1.411(10) . ?
C424 C425 1.354(9) . ?
C432 C433 1.366(10) . ?
C433 C434 1.420(10) . ?
C434 C435 1.362(9) . ?
C001 C002 1.31(3) . ?
C002 C003 1.39(3) . ?
C003 C003 1.70(4) 2_655 ?
C80 Cl5 1.710(14) . ?
C80 Cl6 1.707(13) . ?
C81 Cl8 1.767(7) . ?
C81 Cl7 1.770(7) . ?
Cl9 Cl12 1.84(3) . ?
Cl9 C83 1.883(19) . ?
Cl10 Cl12 1.51(3) . ?
Cl10 C83 1.608(19) . ?
Cl10 Cl11 1.88(3) . ?
Cl11 C83 1.88(3) . ?
Cl12 C83 1.85(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
P1 Pd1 Cl2 169.65(6) . . ?
P1 Pd1 Cl1 97.90(6) . . ?
Cl2 Pd1 Cl1 87.22(5) . . ?
P1 Pd1 Pd4 91.80(4) . . ?
Cl2 Pd1 Pd4 82.59(4) . . ?
Cl1 Pd1 Pd4 169.52(4) . . ?
P2 Pd2 Cl2 176.35(6) . . ?
P2 Pd2 Cl1 95.13(5) . . ?
Cl2 Pd2 Cl1 87.33(5) . . ?
P2 Pd2 Pd3 88.53(4) . 2_655 ?
Cl2 Pd2 Pd3 88.71(4) . 2_655 ?
Cl1 Pd2 Pd3 172.37(4) . 2_655 ?
P3 Pd3 Cl3 173.21(6) . . ?
P3 Pd3 Cl4 96.52(6) . . ?
Cl3 Pd3 Cl4 87.47(5) . . ?
P3 Pd3 Pd2 89.24(5) . 2_655 ?
Cl3 Pd3 Pd2 86.64(4) . 2_655 ?
Cl4 Pd3 Pd2 174.02(4) . 2_655 ?
P4 Pd4 Cl3 175.80(6) . . ?
P4 Pd4 Cl4 96.45(6) . . ?
Cl3 Pd4 Cl4 87.67(5) . . ?
P4 Pd4 Pd1 86.06(5) . . ?
Cl3 Pd4 Pd1 89.74(4) . . ?
Cl4 Pd4 Pd1 166.98(4) . . ?
Pd1 Cl1 Pd2 87.68(5) . . ?
Pd2 Cl2 Pd1 89.91(5) . . ?
Pd4 Cl3 Pd3 91.49(5) . . ?
Pd3 Cl4 Pd4 89.24(5) . . ?
N13 P1 N12 100.1(3) . . ?
N13 P1 N11 101.0(3) . . ?
N12 P1 N11 99.5(2) . . ?
N13 P1 Pd1 111.72(18) . . ?
N12 P1 Pd1 114.73(18) . . ?
N11 P1 Pd1 126.04(19) . . ?
N21 P2 N22 102.4(3) . . ?
N21 P2 N23 101.1(3) . . ?
N22 P2 N23 99.2(2) . . ?
N21 P2 Pd2 110.26(18) . . ?
N22 P2 Pd2 114.76(18) . . ?
N23 P2 Pd2 125.94(19) . . ?
N32 P3 N31 99.6(2) . . ?
N32 P3 N33 102.7(2) . . ?
N31 P3 N33 100.0(2) . . ?
N32 P3 Pd3 115.73(19) . . ?
N31 P3 Pd3 124.91(18) . . ?
N33 P3 Pd3 110.82(18) . . ?
N42 P4 N41 106.2(3) . . ?
N42 P4 N43 99.2(3) . . ?
N41 P4 N43 98.5(2) . . ?
N42 P4 Pd4 112.31(18) . . ?
N41 P4 Pd4 113.48(19) . . ?
N43 P4 Pd4 124.79(19) . . ?
C115 N11 C112 107.4(5) . . ?
C115 N11 P1 126.2(5) . . ?
C112 N11 P1 126.1(5) . . ?
C122 N12 C125 108.2(5) . . ?
C122 N12 P1 125.0(4) . . ?
C125 N12 P1 125.9(4) . . ?
C135 N13 C132 107.9(5) . . ?
C135 N13 P1 121.6(4) . . ?
C132 N13 P1 129.2(4) . . ?
C212 N21 C215 107.4(5) . . ?
C212 N21 P2 123.8(4) . . ?
C215 N21 P2 128.2(4) . . ?
C225 N22 C222 107.9(5) . . ?
C225 N22 P2 127.9(4) . . ?
C222 N22 P2 121.6(4) . . ?
C235 N23 C232 108.5(5) . . ?
C235 N23 P2 125.7(5) . . ?
C232 N23 P2 123.9(4) . . ?
C315 N31 C312 108.1(5) . . ?
C315 N31 P3 126.9(4) . . ?
C312 N31 P3 124.4(4) . . ?
C322 N32 C325 107.0(5) . . ?
C322 N32 P3 128.3(4) . . ?
C325 N32 P3 124.1(4) . . ?
C335 N33 C332 108.8(5) . . ?
C335 N33 P3 123.6(4) . . ?
C332 N33 P3 126.5(4) . . ?
C415 N41 C412 106.6(5) . . ?
C415 N41 P4 127.0(4) . . ?
C412 N41 P4 126.4(5) . . ?
C422 N42 C425 106.9(5) . . ?
C422 N42 P4 123.8(4) . . ?
C425 N42 P4 128.6(4) . . ?
C435 N43 C432 108.7(5) . . ?
C435 N43 P4 124.2(4) . . ?
C432 N43 P4 123.8(4) . . ?
C113 C112 N11 108.1(6) . . ?
C112 C113 C114 108.5(6) . . ?
C115 C114 C113 107.9(6) . . ?
C114 C115 N11 108.1(6) . . ?
C123 C122 N12 108.2(6) . . ?
C122 C123 C124 107.6(6) . . ?
C125 C124 C123 108.2(6) . . ?
C124 C125 N12 107.8(6) . . ?
C133 C132 N13 108.1(6) . . ?
C132 C133 C134 107.9(6) . . ?
C135 C134 C133 107.9(6) . . ?
C134 C135 N13 108.2(6) . . ?
C213 C212 N21 108.1(6) . . ?
C212 C213 C214 108.0(6) . . ?
C215 C214 C213 108.5(6) . . ?
C214 C215 N21 108.0(6) . . ?
C223 C222 N22 107.4(6) . . ?
C222 C223 C224 108.4(6) . . ?
C225 C224 C223 107.4(6) . . ?
C224 C225 N22 109.0(6) . . ?
C233 C232 N23 108.2(6) . . ?
C232 C233 C234 107.1(6) . . ?
C235 C234 C233 108.4(6) . . ?
C234 C235 N23 107.8(6) . . ?
C313 C312 N31 108.6(6) . . ?
C312 C313 C314 106.9(6) . . ?
C315 C314 C313 108.5(6) . . ?
C314 C315 N31 107.9(6) . . ?
C322 C323 C324 108.3(6) . . ?
C325 C324 C323 107.7(6) . . ?
C324 C325 N32 108.8(5) . . ?
C333 C332 N33 107.7(6) . . ?
C332 C333 C334 108.2(6) . . ?
C335 C334 C333 107.7(6) . . ?
C334 C335 N33 107.6(6) . . ?
C413 C412 N41 108.8(6) . . ?
C412 C413 C414 107.9(6) . . ?
C415 C414 C413 107.2(6) . . ?
C414 C415 N41 109.5(6) . . ?
C423 C422 N42 108.6(6) . . ?
C422 C423 C424 108.2(6) . . ?
C425 C424 C423 108.2(6) . . ?
C424 C425 N42 108.0(6) . . ?
C433 C432 N43 106.9(6) . . ?
C432 C433 C434 108.8(6) . . ?
C435 C434 C433 107.8(6) . . ?
C434 C435 N43 107.7(6) . . ?
C323 C322 N32 108.2(6) . . ?
C001 C002 C003 135(2) . . ?
C002 C003 C003 133(2) . 2_655 ?
Cl5 C80 Cl6 118.4(7) . . ?
Cl8 C81 Cl7 111.0(4) . . ?
Cl12 Cl9 C83 59.7(11) . . ?
Cl12 Cl10 C83 72.9(13) . . ?
Cl12 Cl10 Cl11 116.6(15) . . ?
C83 Cl10 Cl11 64.5(11) . . ?
C83 Cl11 Cl10 50.6(10) . . ?
Cl10 Cl12 C83 56.1(12) . . ?
Cl10 Cl12 Cl9 115.7(18) . . ?
C83 Cl12 Cl9 61.4(11) . . ?
Cl10 C83 Cl12 51.1(11) . . ?
Cl10 C83 Cl11 64.9(11) . . ?
Cl12 C83 Cl11 101.7(16) . . ?
Cl10 C83 Cl9 108.4(11) . . ?
Cl12 C83 Cl9 58.9(11) . . ?
Cl11 C83 Cl9 122.1(14) . . ?