# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1944
						
data_[W2Pd4S8(dppm)2]4DMF   

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C62 H72 N4 O4 P4 Pd4 S8 W2'
_chemical_formula_weight          2110.90
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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'
 'W'  'W'  -0.8490   6.8722
 '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)/n

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

_cell_length_a                    13.0822(3)
_cell_length_b                    19.6074(3)
_cell_length_c                    14.4743(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.12
_cell_angle_gamma                 90.00
_cell_volume                      3684.11(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     7645
_cell_measurement_theta_min       1.76
_cell_measurement_theta_max       25.01

_exptl_crystal_description        'Needle'
_exptl_crystal_colour             'Black'
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.903
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2048
_exptl_absorpt_coefficient_mu     4.425
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.5069
_exptl_absorpt_correction_T_max   0.8249

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(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        'Siemens SMART CCD'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          none
_diffrn_standards_interval_count  none
_diffrn_standards_interval_time   none
_diffrn_standards_decay_%         none
_diffrn_reflns_number             13223
_diffrn_reflns_av_R_equivalents   0.0397
_diffrn_reflns_av_sigmaI/netI     0.0602
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.76
_diffrn_reflns_theta_max          25.01
_reflns_number_total              6204
_reflns_number_observed           4847
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART & SAINT'
_computing_data_reduction         'Siemens XPREP'
_computing_structure_solution     'Siemens SHELXTL'
_computing_structure_refinement   'Siemens SHELXTL'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+15.7173P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6202
_refine_ls_number_parameters      397
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0658
_refine_ls_R_factor_obs           0.0441
_refine_ls_wR_factor_all          0.0922
_refine_ls_wR_factor_obs          0.0833
_refine_ls_goodness_of_fit_all    1.024
_refine_ls_goodness_of_fit_obs    1.057
_refine_ls_restrained_S_all       1.026
_refine_ls_restrained_S_obs       1.057
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
W W 0.13724(3) 0.64117(2) 0.47239(2) 0.03843(11) Uani 1 d . .
Pd1 Pd 0.07593(5) 0.56350(3) 0.62481(4) 0.0359(2) Uani 1 d . .
Pd2 Pd -0.07727(4) 0.48037(3) 0.63072(4) 0.0345(2) Uani 1 d . .
S1 S -0.01125(15) 0.58109(10) 0.47370(12) 0.0362(4) Uani 1 d . .
S2 S 0.2207(2) 0.63487(13) 0.61400(14) 0.0575(6) Uani 1 d . .
S3 S 0.2246(2) 0.59034(11) 0.37038(14) 0.0463(5) Uani 1 d . .
S4 S 0.1076(2) 0.74512(12) 0.4347(2) 0.0648(7) Uani 1 d . .
P1 P 0.1192(2) 0.53964(11) 0.77835(13) 0.0377(5) Uani 1 d . .
P2 P -0.1076(2) 0.54507(11) 0.75434(13) 0.0374(5) Uani 1 d . .
C11 C 0.1937(6) 0.4629(4) 0.8045(5) 0.044(2) Uani 1 d . .
C12 C 0.2148(9) 0.4193(5) 0.7349(7) 0.077(3) Uani 1 d . .
H12A H 0.1891(9) 0.4285(5) 0.6734(7) 0.093 Uiso 1 calc R .
C13 C 0.2741(10) 0.3617(6) 0.7563(9) 0.101(4) Uani 1 d . .
H13A H 0.2877(10) 0.3324(6) 0.7087(9) 0.121 Uiso 1 calc R .
C14 C 0.3134(10) 0.3470(6) 0.8466(9) 0.096(4) Uani 1 d . .
H14A H 0.3542(10) 0.3086(6) 0.8603(9) 0.116 Uiso 1 calc R .
C15 C 0.2922(9) 0.3887(6) 0.9143(8) 0.079(3) Uani 1 d . .
H15A H 0.3179(9) 0.3788(6) 0.9757(8) 0.095 Uiso 1 calc R .
C16 C 0.2331(8) 0.4461(5) 0.8951(6) 0.065(3) Uani 1 d . .
H16A H 0.2192(8) 0.4742(5) 0.9438(6) 0.078 Uiso 1 calc R .
C21 C 0.1966(6) 0.6059(4) 0.8397(5) 0.040(2) Uani 1 d . .
C22 C 0.3044(7) 0.6037(5) 0.8448(5) 0.050(2) Uani 1 d . .
H22A H 0.3355(7) 0.5657(5) 0.8217(5) 0.060 Uiso 1 calc R .
C23 C 0.3658(8) 0.6566(5) 0.8833(6) 0.064(3) Uani 1 d . .
H23A H 0.4371(8) 0.6542(5) 0.8857(6) 0.077 Uiso 1 calc R .
C24 C 0.3212(8) 0.7116(5) 0.9171(6) 0.063(3) Uani 1 d . .
H24A H 0.3622(8) 0.7471(5) 0.9429(6) 0.076 Uiso 1 calc R .
C25 C 0.2151(9) 0.7161(5) 0.9141(7) 0.068(3) Uani 1 d . .
H25A H 0.1852(9) 0.7543(5) 0.9379(7) 0.082 Uiso 1 calc R .
C26 C 0.1547(7) 0.6634(5) 0.8754(6) 0.057(2) Uani 1 d . .
H26A H 0.0835(7) 0.6667(5) 0.8732(6) 0.068 Uiso 1 calc R .
C C 0.0054(6) 0.5304(4) 0.8406(5) 0.040(2) Uani 1 d . .
H0A H 0.0031(6) 0.4850(4) 0.8669(5) 0.047 Uiso 1 calc R .
H0B H 0.0075(6) 0.5634(4) 0.8907(5) 0.047 Uiso 1 calc R .
C31 C -0.1174(6) 0.6377(4) 0.7497(5) 0.042(2) Uani 1 d . .
C32 C -0.1312(7) 0.6732(5) 0.8303(6) 0.050(2) Uani 1 d . .
H32A H -0.1374(7) 0.6495(5) 0.8850(6) 0.060 Uiso 1 calc R .
C33 C -0.1356(8) 0.7434(5) 0.8297(7) 0.065(3) Uani 1 d . .
H33A H -0.1472(8) 0.7667(5) 0.8834(7) 0.078 Uiso 1 calc R .
C34 C -0.1231(9) 0.7788(5) 0.7510(8) 0.081(3) Uani 1 d . .
H34A H -0.1245(9) 0.8262(5) 0.7513(8) 0.097 Uiso 1 calc R .
C35 C -0.1083(9) 0.7442(5) 0.6710(7) 0.082(4) Uani 1 d . .
H35A H -0.0987(9) 0.7683(5) 0.6174(7) 0.099 Uiso 1 calc R .
C36 C -0.1078(8) 0.6740(5) 0.6702(6) 0.062(3) Uani 1 d . .
H36A H -0.1008(8) 0.6509(5) 0.6152(6) 0.074 Uiso 1 calc R .
C41 C -0.2198(6) 0.5194(4) 0.8098(5) 0.045(2) Uani 1 d . .
C42 C -0.3118(8) 0.5541(6) 0.7880(8) 0.076(3) Uani 1 d . .
H42A H -0.3144(8) 0.5921(6) 0.7493(8) 0.091 Uiso 1 calc R .
C43 C -0.3999(9) 0.5327(7) 0.8233(9) 0.095(4) Uani 1 d . .
H43A H -0.4614(9) 0.5563(7) 0.8087(9) 0.114 Uiso 1 calc R .
C44 C -0.3963(9) 0.4766(8) 0.8797(8) 0.093(4) Uani 1 d . .
H44A H -0.4558(9) 0.4619(8) 0.9027(8) 0.111 Uiso 1 calc R .
C45 C -0.3063(9) 0.4418(6) 0.9028(6) 0.077(3) Uani 1 d . .
H45A H -0.3041(9) 0.4038(6) 0.9413(6) 0.093 Uiso 1 calc R .
C46 C -0.2180(7) 0.4642(5) 0.8676(6) 0.056(2) Uani 1 d . .
H46A H -0.1562(7) 0.4411(5) 0.8839(6) 0.067 Uiso 1 calc R .
O1 O 0.0030(7) 0.6269(5) 1.0494(6) 0.094(3) Uani 1 d . .
N1 N 0.0141(7) 0.7234(5) 1.1362(6) 0.079(3) Uani 1 d . .
C1 C -0.0300(16) 0.7810(11) 1.1748(13) 0.240(14) Uani 1 d . .
H1A H 0.0226(16) 0.8058(11) 1.2130(13) 0.360 Uiso 1 calc R .
H1B H -0.0817(16) 0.7663(11) 1.2121(13) 0.360 Uiso 1 calc R .
H1C H -0.0609(16) 0.8099(11) 1.1256(13) 0.360 Uiso 1 calc R .
C2 C 0.1227(12) 0.7205(9) 1.1620(10) 0.148(6) Uani 1 d . .
H2A H 0.1440(12) 0.7580(9) 1.2025(10) 0.221 Uiso 1 calc R .
H2B H 0.1569(12) 0.7233(9) 1.1071(10) 0.221 Uiso 1 calc R .
H2C H 0.1404(12) 0.6783(9) 1.1936(10) 0.221 Uiso 1 calc R .
C3 C -0.0302(12) 0.6763(10) 1.0806(11) 0.118(5) Uani 1 d . .
H3A H -0.1002(12) 0.6832(10) 1.0629(11) 0.141 Uiso 1 calc R .
O2 O 0.3173(16) 0.3731(10) 0.4605(14) 0.264(10) Uani 1 d . .
N2 N 0.4103(10) 0.4369(7) 0.5599(9) 0.113(4) Uani 1 d . .
C4 C 0.4829(12) 0.3839(12) 0.5761(18) 0.260(15) Uani 1 d . .
H4A H 0.5400(12) 0.3991(12) 0.6192(18) 0.391 Uiso 1 calc R .
H4B H 0.5070(12) 0.3712(12) 0.5184(18) 0.391 Uiso 1 calc R .
H4C H 0.4513(12) 0.3452(12) 0.6016(18) 0.391 Uiso 1 calc R .
C5 C 0.4228(15) 0.5012(12) 0.6096(14) 0.207(10) Uani 1 d . .
H5A H 0.4877(15) 0.5014(12) 0.6487(14) 0.311 Uiso 1 calc R .
H5B H 0.3680(15) 0.5066(12) 0.6474(14) 0.311 Uiso 1 calc R .
H5C H 0.4210(15) 0.5380(12) 0.5658(14) 0.311 Uiso 1 calc R .
C6 C 0.3272(13) 0.4268(10) 0.5033(13) 0.128(6) Uani 1 d . .
H6A H 0.2759(13) 0.4598(10) 0.4954(13) 0.154 Uiso 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
W 0.0445(2) 0.0335(2) 0.0380(2) -0.00377(15) 0.00766(13) -0.0094(2)
Pd1 0.0379(3) 0.0362(4) 0.0339(3) -0.0027(3) 0.0056(2) -0.0064(3)
Pd2 0.0378(3) 0.0314(3) 0.0351(3) -0.0048(3) 0.0087(2) -0.0042(3)
S1 0.0358(11) 0.0378(12) 0.0352(10) -0.0058(8) 0.0056(8) -0.0048(9)
S2 0.0549(14) 0.073(2) 0.0425(11) 0.0007(11) -0.0024(10) -0.0288(13)
S3 0.0446(12) 0.0442(13) 0.0525(12) -0.0057(10) 0.0158(10) -0.0103(10)
S4 0.085(2) 0.0364(14) 0.074(2) -0.0028(12) 0.0134(14) -0.0034(13)
P1 0.0408(12) 0.0355(12) 0.0366(11) -0.0032(9) 0.0043(9) 0.0001(10)
P2 0.0422(12) 0.0345(12) 0.0364(10) -0.0036(9) 0.0085(9) -0.0007(10)
C11 0.044(5) 0.041(5) 0.047(5) -0.003(4) 0.002(4) -0.001(4)
C12 0.099(9) 0.065(7) 0.065(6) -0.022(5) -0.002(6) 0.036(7)
C13 0.128(11) 0.076(9) 0.095(9) -0.037(7) 0.003(8) 0.051(8)
C14 0.098(10) 0.075(9) 0.109(10) 0.002(8) -0.015(8) 0.033(7)
C15 0.098(9) 0.066(7) 0.070(7) 0.003(6) -0.007(6) 0.035(7)
C16 0.082(7) 0.061(7) 0.050(5) -0.006(5) 0.001(5) 0.019(6)
C21 0.053(5) 0.034(5) 0.033(4) 0.002(3) 0.003(4) -0.002(4)
C22 0.051(6) 0.053(6) 0.045(5) -0.006(4) 0.007(4) 0.000(5)
C23 0.063(6) 0.070(7) 0.055(6) -0.013(5) -0.007(5) -0.024(6)
C24 0.078(8) 0.063(7) 0.046(5) 0.000(5) -0.002(5) -0.031(6)
C25 0.099(9) 0.031(5) 0.073(7) -0.013(5) 0.004(6) -0.008(6)
C26 0.058(6) 0.050(6) 0.063(6) -0.004(5) 0.010(5) -0.005(5)
C 0.045(5) 0.036(5) 0.039(4) 0.000(4) 0.011(4) 0.008(4)
C31 0.047(5) 0.041(5) 0.038(4) 0.002(4) 0.008(3) 0.001(4)
C32 0.062(6) 0.047(6) 0.044(5) -0.010(4) 0.017(4) -0.002(5)
C33 0.072(7) 0.059(7) 0.067(6) -0.014(5) 0.019(5) 0.011(6)
C34 0.115(10) 0.037(6) 0.091(8) -0.007(6) 0.018(7) 0.014(6)
C35 0.140(11) 0.047(7) 0.064(6) 0.008(5) 0.032(7) 0.023(7)
C36 0.088(7) 0.047(6) 0.052(5) -0.007(5) 0.013(5) 0.011(5)
C41 0.047(5) 0.047(6) 0.043(4) -0.013(4) 0.015(4) -0.005(4)
C42 0.055(7) 0.079(8) 0.095(8) -0.002(6) 0.019(6) -0.001(6)
C43 0.050(7) 0.113(11) 0.127(11) -0.004(9) 0.032(7) 0.000(7)
C44 0.060(8) 0.137(13) 0.091(9) -0.020(8) 0.047(7) -0.036(8)
C45 0.088(9) 0.095(9) 0.053(6) -0.004(6) 0.028(6) -0.037(7)
C46 0.057(6) 0.068(7) 0.044(5) -0.001(5) 0.009(4) -0.005(5)
O1 0.111(7) 0.084(7) 0.090(6) -0.011(5) 0.024(5) 0.014(5)
N1 0.067(6) 0.084(7) 0.081(6) -0.008(5) -0.012(5) 0.007(6)
C1 0.243(24) 0.268(27) 0.188(19) -0.107(19) -0.059(17) 0.184(22)
C2 0.144(15) 0.173(18) 0.118(12) -0.006(11) -0.015(11) 0.011(13)
C3 0.096(12) 0.142(16) 0.109(12) 0.017(11) -0.012(9) 0.007(11)
O2 0.284(22) 0.202(18) 0.281(22) -0.030(15) -0.063(17) -0.064(16)
N2 0.085(8) 0.102(10) 0.146(11) 0.004(8) -0.014(8) 0.010(8)
C4 0.074(11) 0.279(29) 0.427(38) 0.179(28) 0.026(17) 0.078(15)
C5 0.176(20) 0.224(26) 0.226(23) -0.078(21) 0.045(17) -0.049(19)
C6 0.093(12) 0.124(16) 0.164(16) -0.003(12) -0.003(11) 0.000(11)

_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
W S4 2.133(2) . ?
W S2 2.203(2) . ?
W S3 2.213(2) . ?
W S1 2.274(2) . ?
W Pd2 2.8690(6) 3_566 ?
W Pd1 2.8756(7) . ?
Pd1 P1 2.273(2) . ?
Pd1 S1 2.363(2) . ?
Pd1 S2 2.376(2) . ?
Pd1 Pd2 2.5930(8) . ?
Pd2 P2 2.268(2) . ?
Pd2 S1 2.348(2) 3_566 ?
Pd2 S3 2.373(2) 3_566 ?
Pd2 W 2.8689(6) 3_566 ?
S1 Pd2 2.348(2) 3_566 ?
S3 Pd2 2.373(2) 3_566 ?
P1 C11 1.807(8) . ?
P1 C21 1.811(8) . ?
P1 C 1.842(7) . ?
P2 C31 1.822(8) . ?
P2 C41 1.829(8) . ?
P2 C 1.835(7) . ?
C11 C12 1.374(12) . ?
C11 C16 1.388(11) . ?
C12 C13 1.383(14) . ?
C13 C14 1.38(2) . ?
C14 C15 1.331(15) . ?
C15 C16 1.374(13) . ?
C21 C26 1.382(12) . ?
C21 C22 1.404(11) . ?
C22 C23 1.386(12) . ?
C23 C24 1.347(13) . ?
C24 C25 1.385(14) . ?
C25 C26 1.377(12) . ?
C31 C36 1.372(11) . ?
C31 C32 1.389(11) . ?
C32 C33 1.377(12) . ?
C33 C34 1.360(13) . ?
C34 C35 1.376(14) . ?
C35 C36 1.377(13) . ?
C41 C46 1.366(12) . ?
C41 C42 1.385(13) . ?
C42 C43 1.382(14) . ?
C43 C44 1.37(2) . ?
C44 C45 1.37(2) . ?
C45 C46 1.390(13) . ?
O1 C3 1.17(2) . ?
N1 C3 1.31(2) . ?
N1 C1 1.41(2) . ?
N1 C2 1.42(2) . ?
O2 C6 1.22(2) . ?
N2 C6 1.29(2) . ?
N2 C4 1.41(2) . ?
N2 C5 1.45(2) . ?

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
S4 W S2 110.18(10) . . ?
S4 W S3 110.61(9) . . ?
S2 W S3 110.97(9) . . ?
S4 W S1 111.66(9) . . ?
S2 W S1 106.78(7) . . ?
S3 W S1 106.54(7) . . ?
S4 W Pd2 129.15(7) . 3_566 ?
S2 W Pd2 120.62(7) . 3_566 ?
S3 W Pd2 53.81(6) . 3_566 ?
S1 W Pd2 52.79(5) . 3_566 ?
S4 W Pd1 130.04(7) . . ?
S2 W Pd1 53.83(6) . . ?
S3 W Pd1 119.32(6) . . ?
S1 W Pd1 53.09(5) . . ?
Pd2 W Pd1 82.81(2) 3_566 . ?
P1 Pd1 S1 165.47(8) . . ?
P1 Pd1 S2 94.69(8) . . ?
S1 Pd1 S2 98.64(7) . . ?
P1 Pd1 Pd2 86.45(6) . . ?
S1 Pd1 Pd2 80.56(5) . . ?
S2 Pd1 Pd2 176.64(7) . . ?
P1 Pd1 W 143.12(6) . . ?
S1 Pd1 W 50.29(5) . . ?
S2 Pd1 W 48.47(5) . . ?
Pd2 Pd1 W 130.43(3) . . ?
P2 Pd2 S1 160.63(8) . 3_566 ?
P2 Pd2 S3 96.36(8) . 3_566 ?
S1 Pd2 S3 99.27(7) 3_566 3_566 ?
P2 Pd2 Pd1 83.44(6) . . ?
S1 Pd2 Pd1 81.74(5) 3_566 . ?
S3 Pd2 Pd1 176.07(6) 3_566 . ?
P2 Pd2 W 144.27(6) . 3_566 ?
S1 Pd2 W 50.48(5) 3_566 3_566 ?
S3 Pd2 W 48.84(5) 3_566 3_566 ?
Pd1 Pd2 W 131.88(3) . 3_566 ?
W S1 Pd2 76.73(6) . 3_566 ?
W S1 Pd1 76.62(6) . . ?
Pd2 S1 Pd1 107.52(8) 3_566 . ?
W S2 Pd1 77.70(7) . . ?
W S3 Pd2 77.36(7) . 3_566 ?
C11 P1 C21 103.9(4) . . ?
C11 P1 C 105.3(4) . . ?
C21 P1 C 105.5(4) . . ?
C11 P1 Pd1 116.0(3) . . ?
C21 P1 Pd1 112.8(3) . . ?
C P1 Pd1 112.4(2) . . ?
C31 P2 C41 103.5(4) . . ?
C31 P2 C 103.2(4) . . ?
C41 P2 C 106.3(4) . . ?
C31 P2 Pd2 123.2(3) . . ?
C41 P2 Pd2 114.9(3) . . ?
C P2 Pd2 104.1(2) . . ?
C12 C11 C16 117.4(8) . . ?
C12 C11 P1 121.1(7) . . ?
C16 C11 P1 121.5(7) . . ?
C11 C12 C13 120.1(10) . . ?
C14 C13 C12 121.1(11) . . ?
C15 C14 C13 119.0(11) . . ?
C14 C15 C16 121.2(10) . . ?
C15 C16 C11 121.2(9) . . ?
C26 C21 C22 116.7(8) . . ?
C26 C21 P1 123.0(7) . . ?
C22 C21 P1 120.0(6) . . ?
C23 C22 C21 121.7(9) . . ?
C24 C23 C22 119.3(10) . . ?
C23 C24 C25 121.2(9) . . ?
C26 C25 C24 119.1(10) . . ?
C25 C26 C21 122.0(9) . . ?
P2 C P1 106.4(4) . . ?
C36 C31 C32 118.7(8) . . ?
C36 C31 P2 122.3(6) . . ?
C32 C31 P2 119.0(6) . . ?
C33 C32 C31 120.3(8) . . ?
C34 C33 C32 120.4(9) . . ?
C33 C34 C35 119.9(10) . . ?
C36 C35 C34 120.0(10) . . ?
C31 C36 C35 120.7(9) . . ?
C46 C41 C42 118.5(9) . . ?
C46 C41 P2 122.2(7) . . ?
C42 C41 P2 119.1(7) . . ?
C43 C42 C41 120.5(11) . . ?
C44 C43 C42 119.8(12) . . ?
C45 C44 C43 120.8(10) . . ?
C44 C45 C46 118.9(11) . . ?
C41 C46 C45 121.5(10) . . ?
C3 N1 C1 129.3(14) . . ?
C3 N1 C2 118.9(13) . . ?
C1 N1 C2 111.8(13) . . ?
O1 C3 N1 131.3(15) . . ?
C6 N2 C4 119.3(17) . . ?
C6 N2 C5 118.8(16) . . ?
C4 N2 C5 121.8(16) . . ?
O2 C6 N2 118.8(20) . . ?

_refine_diff_density_max    1.557
_refine_diff_density_min   -1.279
_refine_diff_density_rms    0.138
 
_publ_section_references
;
 Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
 Goeltingen, German
 Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
 Automation Inc., Madison, Wisconsin, USA
 Siemens(1996), SMART Software Reference Manual, Siemens Energy &
 Automation Inc., Madison, Wisconsin, USA
 Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
 Automation Inc., Madison, Wisconsin, USA
;

data_[Mo2Pd4S8(dppm)2]?4DMF    

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C62 H72 Mo2 N4 O4 P4 Pd4 S8'
_chemical_formula_weight          1935.08
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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'
 'Mo'  'Mo'  -1.6832   0.6857
 '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)/n

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

_cell_length_a                    13.0593(2)
_cell_length_b                    19.5518(4)
_cell_length_c                    14.4955(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.1080(10)
_cell_angle_gamma                 90.00
_cell_volume                      3672.73(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5775
_cell_measurement_theta_min       1.76
_cell_measurement_theta_max       25.06

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.750
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1920
_exptl_absorpt_coefficient_mu     1.650
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.2574
_exptl_absorpt_correction_T_max   0.9076

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(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        'Siemens SMART CCD'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          none
_diffrn_standards_interval_count  none
_diffrn_standards_interval_time   none
_diffrn_standards_decay_%         none
_diffrn_reflns_number             13177
_diffrn_reflns_av_R_equivalents   0.0787
_diffrn_reflns_av_sigmaI/netI     0.1321
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.76
_diffrn_reflns_theta_max          25.06
_reflns_number_total              6194
_reflns_number_observed           3564
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART & SAINT'
_computing_data_reduction         'Siemens XPREP'
_computing_structure_solution     'Siemens SHELXTL'
_computing_structure_refinement   'Siemens SHELXTL'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0835P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6191
_refine_ls_number_parameters      397
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1277
_refine_ls_R_factor_obs           0.0691
_refine_ls_wR_factor_all          0.1778
_refine_ls_wR_factor_obs          0.1541
_refine_ls_goodness_of_fit_all    0.939
_refine_ls_goodness_of_fit_obs    1.097
_refine_ls_restrained_S_all       0.944
_refine_ls_restrained_S_obs       1.097
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Mo Mo 0.13789(7) 0.64063(5) 0.47300(6) 0.0442(3) Uani 1 d . .
Pd1 Pd 0.07665(6) 0.56332(4) 0.62429(5) 0.0418(3) Uani 1 d . .
Pd2 Pd -0.07802(6) 0.48036(4) 0.62961(5) 0.0400(3) Uani 1 d . .
S1 S -0.0110(2) 0.58019(13) 0.4744(2) 0.0405(6) Uani 1 d . .
S2 S 0.2217(2) 0.6334(2) 0.6144(2) 0.0639(9) Uani 1 d . .
S3 S 0.2256(2) 0.5894(2) 0.3716(2) 0.0524(8) Uani 1 d . .
S4 S 0.1084(3) 0.7444(2) 0.4357(3) 0.0746(10) Uani 1 d . .
P1 P 0.1197(2) 0.53994(15) 0.7780(2) 0.0420(7) Uani 1 d . .
P2 P -0.1077(2) 0.54546(14) 0.7535(2) 0.0430(7) Uani 1 d . .
C11 C 0.1945(8) 0.4628(6) 0.8055(7) 0.050(3) Uani 1 d . .
C12 C 0.2152(11) 0.4181(7) 0.7349(9) 0.078(4) Uani 1 d . .
H12A H 0.1893(11) 0.4268(7) 0.6734(9) 0.094 Uiso 1 calc R .
C13 C 0.2747(14) 0.3607(8) 0.7577(11) 0.114(6) Uani 1 d . .
H13A H 0.2880(14) 0.3311(8) 0.7105(11) 0.136 Uiso 1 calc R .
C14 C 0.3141(12) 0.3460(8) 0.8457(12) 0.094(5) Uani 1 d . .
H14A H 0.3546(12) 0.3073(8) 0.8595(12) 0.112 Uiso 1 calc R .
C15 C 0.2923(11) 0.3902(7) 0.9139(10) 0.084(4) Uani 1 d . .
H15A H 0.3194(11) 0.3815(7) 0.9751(10) 0.101 Uiso 1 calc R .
C16 C 0.2322(10) 0.4463(7) 0.8945(8) 0.068(4) Uani 1 d . .
H16A H 0.2165(10) 0.4739(7) 0.9430(8) 0.082 Uiso 1 calc R .
C21 C 0.1984(9) 0.6066(6) 0.8395(6) 0.047(3) Uani 1 d . .
C22 C 0.3040(9) 0.6045(6) 0.8434(8) 0.054(3) Uani 1 d . .
H22A H 0.3344(9) 0.5672(6) 0.8176(8) 0.065 Uiso 1 calc R .
C23 C 0.3662(11) 0.6556(8) 0.8840(8) 0.072(4) Uani 1 d . .
H23A H 0.4378(11) 0.6523(8) 0.8891(8) 0.086 Uiso 1 calc R .
C24 C 0.3180(13) 0.7131(7) 0.9177(8) 0.075(4) Uani 1 d . .
H24A H 0.3586(13) 0.7496(7) 0.9415(8) 0.090 Uiso 1 calc R .
C25 C 0.2131(13) 0.7169(7) 0.9166(9) 0.076(4) Uani 1 d . .
H25A H 0.1827(13) 0.7544(7) 0.9420(9) 0.091 Uiso 1 calc R .
C26 C 0.1535(10) 0.6631(6) 0.8764(8) 0.062(3) Uani 1 d . .
H26A H 0.0820(10) 0.6651(6) 0.8742(8) 0.074 Uiso 1 calc R .
C C 0.0046(8) 0.5300(5) 0.8384(7) 0.045(3) Uani 1 d . .
H0A H 0.0020(8) 0.4842(5) 0.8637(7) 0.054 Uiso 1 calc R .
H0B H 0.0065(8) 0.5625(5) 0.8891(7) 0.054 Uiso 1 calc R .
C31 C -0.1171(8) 0.6381(5) 0.7499(7) 0.044(3) Uani 1 d . .
C32 C -0.1330(8) 0.6735(6) 0.8297(7) 0.052(3) Uani 1 d . .
H32A H -0.1401(8) 0.6498(6) 0.8842(7) 0.062 Uiso 1 calc R .
C33 C -0.1381(10) 0.7426(6) 0.8286(9) 0.068(4) Uani 1 d . .
H33A H -0.1519(10) 0.7657(6) 0.8818(9) 0.081 Uiso 1 calc R .
C34 C -0.1230(12) 0.7796(7) 0.7497(10) 0.088(5) Uani 1 d . .
H34A H -0.1247(12) 0.8272(7) 0.7509(10) 0.106 Uiso 1 calc R .
C35 C -0.1058(12) 0.7464(7) 0.6711(9) 0.086(5) Uani 1 d . .
H35A H -0.0918(12) 0.7710(7) 0.6192(9) 0.103 Uiso 1 calc R .
C36 C -0.1093(10) 0.6748(6) 0.6685(8) 0.067(4) Uani 1 d . .
H36A H -0.1064(10) 0.6518(6) 0.6127(8) 0.080 Uiso 1 calc R .
C41 C -0.2195(10) 0.5201(6) 0.8095(8) 0.054(3) Uani 1 d . .
C42 C -0.3127(11) 0.5531(8) 0.7853(9) 0.077(4) Uani 1 d . .
H42A H -0.3162(11) 0.5897(8) 0.7440(9) 0.092 Uiso 1 calc R .
C43 C -0.4003(11) 0.5325(9) 0.8216(13) 0.101(5) Uani 1 d . .
H43A H -0.4619(11) 0.5562(9) 0.8064(13) 0.121 Uiso 1 calc R .
C44 C -0.3968(13) 0.4761(10) 0.8813(11) 0.092(5) Uani 1 d . .
H44A H -0.4556(13) 0.4621(10) 0.9063(11) 0.110 Uiso 1 calc R .
C45 C -0.3052(12) 0.4415(8) 0.9025(9) 0.082(4) Uani 1 d . .
H45A H -0.3020(12) 0.4029(8) 0.9403(9) 0.098 Uiso 1 calc R .
C46 C -0.2186(10) 0.4645(6) 0.8676(8) 0.059(3) Uani 1 d . .
H46A H -0.1566(10) 0.4415(6) 0.8838(8) 0.071 Uiso 1 calc R .
O1 O 0.0007(10) 0.6278(6) 1.0480(8) 0.107(4) Uani 1 d . .
C1 C -0.0313(25) 0.7752(19) 1.1755(20) 0.313(25) Uani 1 d . .
H1A H 0.0192(25) 0.8005(19) 1.2157(20) 0.469 Uiso 1 calc R .
H1B H -0.0830(25) 0.7579(19) 1.2109(20) 0.469 Uiso 1 calc R .
H1C H -0.0630(25) 0.8048(19) 1.1273(20) 0.469 Uiso 1 calc R .
C2 C 0.1172(17) 0.7195(11) 1.1620(15) 0.151(8) Uani 1 d . .
H2A H 0.1384(17) 0.7559(11) 1.2047(15) 0.226 Uiso 1 calc R .
H2B H 0.1520(17) 0.7240(11) 1.1078(15) 0.226 Uiso 1 calc R .
H2C H 0.1344(17) 0.6763(11) 1.1913(15) 0.226 Uiso 1 calc R .
C3 C -0.0288(19) 0.6783(14) 1.0794(14) 0.143(8) Uani 1 d . .
H3A H -0.0974(19) 0.6882(14) 1.0586(14) 0.171 Uiso 1 calc R .
N1 N 0.0148(11) 0.7230(7) 1.1373(9) 0.083(4) Uani 1 d . .
O2 O 0.3136(19) 0.3721(13) 0.4624(20) 0.258(12) Uani 1 d . .
C4 C 0.4864(17) 0.3814(16) 0.5681(24) 0.285(21) Uani 1 d . .
H4A H 0.5441(17) 0.3952(16) 0.6117(24) 0.427 Uiso 1 calc R .
H4B H 0.5094(17) 0.3725(16) 0.5089(24) 0.427 Uiso 1 calc R .
H4C H 0.4565(17) 0.3406(16) 0.5902(24) 0.427 Uiso 1 calc R .
C5 C 0.4222(21) 0.4992(18) 0.6067(19) 0.235(16) Uani 1 d . .
H5A H 0.4870(21) 0.4999(18) 0.6460(19) 0.353 Uiso 1 calc R .
H5B H 0.3670(21) 0.5049(18) 0.6441(19) 0.353 Uiso 1 calc R .
H5C H 0.4203(21) 0.5358(18) 0.5624(19) 0.353 Uiso 1 calc R .
C6 C 0.3261(22) 0.4273(14) 0.5030(22) 0.148(9) Uani 1 d . .
H6A H 0.2770(22) 0.4619(14) 0.4941(22) 0.178 Uiso 1 calc R .
N2 N 0.4104(15) 0.4351(10) 0.5585(14) 0.127(6) Uani 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
Mo 0.0651(7) 0.0326(6) 0.0370(5) -0.0043(4) 0.0142(4) -0.0106(5)
Pd1 0.0567(6) 0.0368(5) 0.0336(4) -0.0028(4) 0.0117(4) -0.0073(4)
Pd2 0.0556(6) 0.0312(5) 0.0357(4) -0.0056(4) 0.0151(4) -0.0048(4)
S1 0.052(2) 0.038(2) 0.0334(13) -0.0065(12) 0.0123(12) -0.0040(13)
S2 0.068(2) 0.078(2) 0.044(2) -0.001(2) 0.0046(15) -0.033(2)
S3 0.063(2) 0.048(2) 0.051(2) -0.0071(14) 0.0234(15) -0.0113(15)
S4 0.114(3) 0.034(2) 0.077(2) -0.002(2) 0.020(2) -0.005(2)
P1 0.054(2) 0.037(2) 0.0365(15) -0.0030(13) 0.0102(13) -0.0001(13)
P2 0.058(2) 0.035(2) 0.039(2) -0.0050(13) 0.0173(14) 0.0009(13)
C11 0.065(8) 0.041(7) 0.045(7) -0.014(6) 0.014(6) 0.001(6)
C12 0.098(11) 0.068(10) 0.069(9) -0.015(8) 0.014(8) 0.020(8)
C13 0.192(18) 0.072(12) 0.071(11) -0.024(9) -0.007(11) 0.058(12)
C14 0.121(13) 0.061(10) 0.100(12) 0.012(9) 0.018(10) 0.039(9)
C15 0.118(12) 0.058(10) 0.072(9) 0.002(8) -0.008(8) 0.025(9)
C16 0.105(11) 0.054(9) 0.047(8) -0.004(6) 0.014(7) 0.021(8)
C21 0.068(8) 0.053(8) 0.023(5) 0.001(5) 0.015(5) -0.002(6)
C22 0.047(7) 0.058(8) 0.061(7) 0.005(6) 0.021(6) -0.013(6)
C23 0.085(10) 0.078(11) 0.051(8) -0.007(7) 0.007(7) -0.028(8)
C24 0.125(13) 0.058(10) 0.042(7) -0.004(7) 0.010(8) -0.035(9)
C25 0.103(12) 0.048(9) 0.074(10) -0.003(7) 0.002(8) -0.002(8)
C26 0.072(9) 0.044(8) 0.072(9) -0.003(7) 0.021(7) -0.009(6)
C 0.080(8) 0.020(6) 0.040(6) 0.000(5) 0.027(6) 0.001(5)
C31 0.060(7) 0.036(6) 0.039(6) -0.001(5) 0.013(5) 0.003(5)
C32 0.080(8) 0.043(7) 0.034(6) -0.004(5) 0.013(6) 0.012(6)
C33 0.097(10) 0.051(9) 0.059(8) -0.002(7) 0.025(7) 0.030(7)
C34 0.155(14) 0.032(8) 0.080(10) 0.012(8) 0.023(10) 0.025(8)
C35 0.164(15) 0.037(8) 0.061(9) 0.007(7) 0.038(9) 0.019(8)
C36 0.104(10) 0.046(8) 0.051(7) 0.004(6) 0.014(7) 0.027(7)
C41 0.076(9) 0.039(7) 0.052(7) -0.014(6) 0.021(6) -0.011(6)
C42 0.078(10) 0.079(11) 0.076(9) 0.006(8) 0.023(8) 0.015(8)
C43 0.060(10) 0.105(14) 0.145(16) -0.002(13) 0.040(10) 0.004(9)
C44 0.082(12) 0.118(15) 0.085(11) -0.029(11) 0.051(9) -0.038(11)
C45 0.091(11) 0.090(12) 0.073(10) -0.004(8) 0.041(9) -0.027(10)
C46 0.074(9) 0.049(8) 0.056(7) -0.009(6) 0.015(7) -0.006(6)
O1 0.158(11) 0.074(8) 0.092(8) -0.023(7) 0.034(7) -0.008(7)
C1 0.326(41) 0.385(52) 0.207(31) -0.149(34) -0.049(27) 0.220(41)
C2 0.164(22) 0.131(20) 0.163(21) 0.014(16) 0.047(18) 0.003(16)
C3 0.188(23) 0.132(22) 0.098(16) -0.005(16) -0.023(15) -0.003(19)
N1 0.074(9) 0.077(10) 0.094(10) -0.014(8) -0.006(7) 0.011(7)
O2 0.252(24) 0.198(25) 0.315(31) -0.052(23) 0.004(20) -0.052(20)
C4 0.110(18) 0.266(37) 0.474(58) 0.155(36) 0.022(25) 0.108(22)
C5 0.254(35) 0.239(38) 0.228(34) -0.099(31) 0.086(26) -0.031(28)
C6 0.135(21) 0.130(24) 0.187(29) 0.026(20) 0.050(20) 0.029(18)
N2 0.120(14) 0.126(16) 0.130(15) 0.023(12) -0.004(11) 0.016(13)

_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
Mo S4 2.123(3) . ?
Mo S2 2.205(3) . ?
Mo S3 2.211(3) . ?
Mo S1 2.277(3) . ?
Mo Pd2 2.8516(12) 3_566 ?
Mo Pd1 2.8580(12) . ?
Pd1 P1 2.275(3) . ?
Pd1 S1 2.350(3) . ?
Pd1 S2 2.357(3) . ?
Pd1 Pd2 2.5989(11) . ?
Pd2 P2 2.273(3) . ?
Pd2 S1 2.336(3) 3_566 ?
Pd2 S3 2.359(3) 3_566 ?
Pd2 Mo 2.8517(12) 3_566 ?
S1 Pd2 2.336(3) 3_566 ?
S3 Pd2 2.359(3) 3_566 ?
P1 C11 1.814(11) . ?
P1 C21 1.824(12) . ?
P1 C 1.841(10) . ?
P2 C31 1.815(11) . ?
P2 C 1.820(11) . ?
P2 C41 1.825(12) . ?
C11 C16 1.36(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.35(2) . ?
C14 C15 1.37(2) . ?
C15 C16 1.36(2) . ?
C21 C22 1.374(14) . ?
C21 C26 1.39(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.40(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.39(2) . ?
C31 C32 1.387(14) . ?
C31 C36 1.396(15) . ?
C32 C33 1.351(15) . ?
C33 C34 1.39(2) . ?
C34 C35 1.35(2) . ?
C35 C36 1.40(2) . ?
C41 C46 1.37(2) . ?
C41 C42 1.38(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.40(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.37(2) . ?
O1 C3 1.17(2) . ?
C1 N1 1.34(3) . ?
C2 N1 1.34(2) . ?
C3 N1 1.29(2) . ?
O2 C6 1.23(3) . ?
C4 N2 1.44(3) . ?
C5 N2 1.44(3) . ?
C6 N2 1.29(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
S4 Mo S2 110.59(14) . . ?
S4 Mo S3 110.85(13) . . ?
S2 Mo S3 110.52(13) . . ?
S4 Mo S1 111.72(13) . . ?
S2 Mo S1 106.53(10) . . ?
S3 Mo S1 106.48(10) . . ?
S4 Mo Pd2 129.09(11) . 3_566 ?
S2 Mo Pd2 120.27(10) . 3_566 ?
S3 Mo Pd2 53.76(8) . 3_566 ?
S1 Mo Pd2 52.76(7) . 3_566 ?
S4 Mo Pd1 129.93(11) . . ?
S2 Mo Pd1 53.62(8) . . ?
S3 Mo Pd1 119.18(9) . . ?
S1 Mo Pd1 53.02(7) . . ?
Pd2 Mo Pd1 82.92(3) 3_566 . ?
P1 Pd1 S1 165.08(10) . . ?
P1 Pd1 S2 94.22(11) . . ?
S1 Pd1 S2 99.49(10) . . ?
P1 Pd1 Pd2 86.80(8) . . ?
S1 Pd1 Pd2 79.86(7) . . ?
S2 Pd1 Pd2 176.51(9) . . ?
P1 Pd1 Mo 143.02(8) . . ?
S1 Pd1 Mo 50.71(7) . . ?
S2 Pd1 Mo 48.87(8) . . ?
Pd2 Pd1 Mo 130.18(4) . . ?
P2 Pd2 S1 160.14(11) . 3_566 ?
P2 Pd2 S3 96.37(10) . 3_566 ?
S1 Pd2 S3 99.96(10) 3_566 3_566 ?
P2 Pd2 Pd1 83.29(8) . . ?
S1 Pd2 Pd1 81.19(7) 3_566 . ?
S3 Pd2 Pd1 176.08(9) 3_566 . ?
P2 Pd2 Mo 144.48(8) . 3_566 ?
S1 Pd2 Mo 50.89(7) 3_566 3_566 ?
S3 Pd2 Mo 49.10(7) 3_566 3_566 ?
Pd1 Pd2 Mo 131.77(4) . 3_566 ?
Mo S1 Pd2 76.35(8) . 3_566 ?
Mo S1 Pd1 76.27(9) . . ?
Pd2 S1 Pd1 107.54(11) 3_566 . ?
Mo S2 Pd1 77.51(10) . . ?
Mo S3 Pd2 77.13(9) . 3_566 ?
C11 P1 C21 103.3(5) . . ?
C11 P1 C 104.9(5) . . ?
C21 P1 C 106.6(5) . . ?
C11 P1 Pd1 116.3(4) . . ?
C21 P1 Pd1 113.1(3) . . ?
C P1 Pd1 111.7(4) . . ?
C31 P2 C 103.4(5) . . ?
C31 P2 C41 103.3(5) . . ?
C P2 C41 106.0(5) . . ?
C31 P2 Pd2 123.6(3) . . ?
C P2 Pd2 103.9(3) . . ?
C41 P2 Pd2 115.0(4) . . ?
C16 C11 C12 117.7(11) . . ?
C16 C11 P1 121.9(8) . . ?
C12 C11 P1 120.4(9) . . ?
C13 C12 C11 119.1(13) . . ?
C14 C13 C12 122.6(14) . . ?
C13 C14 C15 117.3(13) . . ?
C16 C15 C14 121.8(13) . . ?
C15 C16 C11 121.4(12) . . ?
C22 C21 C26 118.6(11) . . ?
C22 C21 P1 120.0(9) . . ?
C26 C21 P1 121.2(9) . . ?
C21 C22 C23 122.2(12) . . ?
C22 C23 C24 117.7(13) . . ?
C25 C24 C23 122.1(13) . . ?
C24 C25 C26 118.0(13) . . ?
C21 C26 C25 121.4(12) . . ?
P2 C P1 107.3(5) . . ?
C32 C31 C36 118.8(10) . . ?
C32 C31 P2 119.4(8) . . ?
C36 C31 P2 121.7(8) . . ?
C33 C32 C31 120.1(11) . . ?
C32 C33 C34 121.3(12) . . ?
C35 C34 C33 119.9(12) . . ?
C34 C35 C36 119.6(13) . . ?
C31 C36 C35 119.8(12) . . ?
C46 C41 C42 117.8(12) . . ?
C46 C41 P2 122.7(10) . . ?
C42 C41 P2 119.2(10) . . ?
C43 C42 C41 120.9(15) . . ?
C42 C43 C44 120.1(15) . . ?
C45 C44 C43 119.2(13) . . ?
C46 C45 C44 119.4(15) . . ?
C45 C46 C41 122.7(13) . . ?
O1 C3 N1 133.0(24) . . ?
C3 N1 C2 118.9(19) . . ?
C3 N1 C1 126.8(21) . . ?
C2 N1 C1 114.2(21) . . ?
O2 C6 N2 117.0(29) . . ?
C6 N2 C4 120.0(25) . . ?
C6 N2 C5 116.0(24) . . ?
C4 N2 C5 124.0(23) . . ?

_refine_diff_density_max    2.105
_refine_diff_density_min   -0.952
_refine_diff_density_rms    0.183
 
_publ_section_references
;
 Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
 Goeltingen, German
 Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
 Automation Inc., Madison, Wisconsin, USA
 Siemens(1996), SMART Software Reference Manual, Siemens Energy &
 Automation Inc., Madison, Wisconsin, USA
 Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
 Automation Inc., Madison, Wisconsin, USA
;