Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_us2cbm 

_database_code_CSD	182355


_journal_coden_Cambridge      186

loop_
_publ_author_name
'Werner, Helmut'
'Brandt, Carsten D.'
'Ilg, Kerstin'
'Schmidt, Ulrich'

_publ_contact_author_name     	'Prof Helmut Werner'  
_publ_contact_author_address 
;
Institut fur Anorganische Chemie
der Universitat Wurzberg
Am Hubland
Wurzburg
D-97074
GERMANY
;

_publ_contact_author_phone        '049 931 888 5261'
_publ_contact_author_fax          '049 931 888 4605'
_publ_contact_author_email        helmut.werner@mail.uni-wuerzburg.de
_publ_requested_journal           'J. Chem. Soc., Dalton Trans.'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;
Please consider this CIF submission for publication in 
"J. Chem. Soc., Dalton Trans."
;


_publ_section_title
;
Mono- and dinuclear palladium(II) complexes with bulky 
arsino(phosphino)
methanes in different coordination modes
;

_publ_section_abstract
;
The peralkylated arsino(phosphino)methanes R2AsCH2PiPr2 (R = tBu 2, iPr 
3)
react with trans-[PdCl2(NCPh)2] 1 to give the chelate compounds
[PdCl2((2-R2AsCH2PiPr2)] 4, 5 which via salt metathesis with KBr, KI 
(or NaI)
and CF3CO2Ag are converted to the dibromo-, diiodo-, and 
bis(trifluoracetato)-
palladium(II) derivatives 6-11, respectively. Whereas from 2, 3 and
[{Pd((-Cl)((3-C3H5)}2] 12 the mono-cationic species
[Pd((3-C3H5)((2-R2AsCH2PiPr2)]PF6 13, 14 are obtained, treatment of 4, 
5
with AgPF6 in acetonitrile affords the di-cationic complexes
[Pd(NCCH3)2((2-R2AsCH2PiPr2)](PF6)2 15, 16. Compound 15 (R = tBu) 
reacts with
Na(acac) to give [Pd((2-acac)((2-R2AsCH2PiPr2)]PF6 17. The reaction of 
4, 5
with AgPF6 in acetone leads to the formation of the di-nuclear 
complexes
[{Pd((-Cl)((2-R2AsCH2PiPr2)}2](PF6)2 18, 19, which in the presence of 
SbiPr3
or pyridine undergo bridge cleavage to yield the mono-nuclear chelate
derivatives [PdCl(L)((2-R2AsCH2PiPr2)]PF6, mostly as a mixture of 
cis/trans
isomers. The methylpalladium(II) compound [PdCl(CH3)((2-
tBu2AsCH2PiPr2)] 25,
prepared from [PdCl(CH3)((4-C8H12)] 24 and 2, reacts with Na[B(ArF)4] 
to
afford the A-frame type complex [Pd2(CH3)2((-Cl)((-
tBu2AsCH2PiPr2)2][B(ArF)4]
27. In contrast, the related precursor [PdCl(CH3)((2-iPr2AsCH2PiPr2)],
generated in situ from 24 and 3, gives upon treatment with Na[B(ArF)4] 
a
mixture of two products 28a,b being the corresponding head-to-tail and
head-to-head isomers. The mono-nuclear compounds 4 and 13 as well as 
the
A-frame type complex 27 have been characterized by X-ray 
crystallography.
;


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum             'C18 H39 As F6 P2 Pd' 
_chemical_formula_weight          612.75 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'F'  'F'   0.0171   0.0103 
'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' 
'As'  'As'   0.0499   2.0058 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pd'  'Pd'  -0.9988   1.0072 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P21 

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

_cell_length_a                    9.0217(18) 
_cell_length_b                    17.072(3) 
_cell_length_c                    9.0882(18) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  113.81(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1280.6(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     5000 
_cell_measurement_theta_min       2.28
_cell_measurement_theta_max       25.00

_exptl_crystal_description        block
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.589 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              620 
_exptl_absorpt_coefficient_mu     2.177 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
One of the tert-butyl groups is rotational disordered and could be 
refined
anisotropically with an occupancy of 50:50. The PF6-anion isdisordered 
and
was refined to a split occupancy of 60:40.
; 

_diffrn_ambient_temperature       173(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   'IPDS (STOE)'
_diffrn_measurement_method        'IPDS (STOE)'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17768 
_diffrn_reflns_av_R_equivalents   0.0414 
_diffrn_reflns_av_sigmaI/netI     0.0323 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.39 
_diffrn_reflns_theta_max          27.99 
_reflns_number_total              6094 
_reflns_number_gt                 5713 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'IPDS (STOE)'
_computing_cell_refinement        'IPDS (STOE)' 
_computing_data_reduction         'IPDS (STOE)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Zortep (Zsolnay)' 
_computing_publication_material   'Zortep (Zsolnay)'

_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^)+(0.0373P)^2^+0.1233P] 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_extinction_coef        ? 
_refine_ls_abs_structure_details  'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.002(7) 
_refine_ls_number_reflns          6094 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      121 
_refine_ls_R_factor_all           0.0278 
_refine_ls_R_factor_gt            0.0251 
_refine_ls_wR_factor_ref          0.0620 
_refine_ls_wR_factor_gt           0.0610 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.068 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Pd Pd 0.30891(3) 0.431670(11) 0.64336(3) 0.02597(6) Uani 1 1 d . B . 
As As 0.31951(3) 0.568402(16) 0.58405(3) 0.02435(7) Uani 1 1 d . . . 
P1 P 0.56427(9) 0.47266(5) 0.81480(10) 0.02788(15) Uani 1 1 d U . . 
P2 P 0.17575(15) 0.27637(7) 1.09652(14) 0.0545(3) Uani 1 1 d U . . 
F1 F 0.3297(18) 0.2434(10) 1.066(2) 0.075(3) Uani 0.60 1 d PU A 1 
F2 F 0.0504(16) 0.2789(9) 0.9147(16) 0.071(2) Uani 0.60 1 d PU A 1 
F3 F 0.1207(9) 0.1825(4) 1.0995(9) 0.0681(16) Uani 0.60 1 d PU A 1 
F4 F 0.2856(13) 0.2640(7) 1.2765(10) 0.108(3) Uani 0.60 1 d PU A 1 
F5 F 0.2223(15) 0.3597(6) 1.0884(15) 0.113(3) Uani 0.60 1 d PU A 1 
F6 F 0.0234(15) 0.2966(5) 1.1409(17) 0.084(2) Uani 0.60 1 d PU A 1 
F1^ F 0.289(2) 0.2391(16) 1.027(3) 0.073(5) Uani 0.40 1 d P A 2 
F2^ F 0.048(3) 0.2650(16) 0.925(3) 0.119(8) Uani 0.40 1 d P A 2 
F3^ F 0.1526(19) 0.2080(7) 1.1740(17) 0.101(5) Uani 0.40 1 d P A 2 
F4^ F 0.3250(18) 0.3054(10) 1.2682(15) 0.111(5) Uani 0.40 1 d P A 2 
F5^ F 0.225(2) 0.3620(8) 1.0258(12) 0.074(3) Uani 0.40 1 d P A 2 
F6^ F 0.064(2) 0.3320(8) 1.147(2) 0.090(5) Uani 0.40 1 d P A 2 
C1 C 0.2865(5) 0.3064(2) 0.6680(7) 0.0562(12) Uani 1 1 d . . . 
H1A H 0.3501 0.3152 0.6081 0.067 Uiso 1 1 calc R B . 
H1B H 0.3271 0.2745 0.7616 0.067 Uiso 1 1 calc R . . 
C2 C 0.1359(6) 0.3397(3) 0.6196(6) 0.0562(11) Uani 1 1 d . B . 
H2 H 0.0750 0.3299 0.6819 0.067 Uiso 1 1 calc R . . 
C3 C 0.0688(5) 0.3861(2) 0.4872(5) 0.0451(9) Uani 1 1 d . . . 
H3A H 0.1269 0.3970 0.4226 0.054 Uiso 1 1 calc R B . 
H3B H -0.0362 0.4077 0.4594 0.054 Uiso 1 1 calc R . . 
C4 C 0.5482(3) 0.57389(19) 0.7378(4) 0.0301(6) Uani 1 1 d . B . 
H4A H 0.6224 0.5837 0.6839 0.036 Uiso 1 1 calc R . . 
H4B H 0.5662 0.6135 0.8228 0.036 Uiso 1 1 calc R . . 
C10 C 0.5905(4) 0.4791(2) 1.0274(4) 0.0402(8) Uani 1 1 d . B . 
H10 H 0.4856 0.4989 1.0259 0.048 Uiso 1 1 calc R . . 
C11 C 0.6154(7) 0.3975(3) 1.1017(6) 0.0659(13) Uani 1 1 d . . . 
H11A H 0.7250 0.3792 1.1224 0.099 Uiso 1 1 calc R B . 
H11B H 0.5358 0.3614 1.0274 0.099 Uiso 1 1 calc R . . 
H11C H 0.6015 0.3995 1.2031 0.099 Uiso 1 1 calc R . . 
C12 C 0.7211(7) 0.5352(3) 1.1323(5) 0.0692(14) Uani 1 1 d . . . 
H12A H 0.7126 0.5417 1.2358 0.104 Uiso 1 1 calc R B . 
H12B H 0.7068 0.5861 1.0784 0.104 Uiso 1 1 calc R . . 
H12C H 0.8280 0.5140 1.1504 0.104 Uiso 1 1 calc R . . 
C20 C 0.7483(4) 0.4270(3) 0.8092(5) 0.0464(8) Uani 1 1 d U B . 
H20 H 0.7761 0.3805 0.8823 0.056 Uiso 1 1 calc R . . 
C21 C 0.8940(5) 0.4787(3) 0.8623(9) 0.0822(19) Uani 1 1 d U . . 
H21A H 0.9849 0.4498 0.8553 0.123 Uiso 1 1 calc R B . 
H21B H 0.9225 0.4952 0.9737 0.123 Uiso 1 1 calc R . . 
H21C H 0.8702 0.5249 0.7926 0.123 Uiso 1 1 calc R . . 
C22 C 0.7123(7) 0.3978(4) 0.6406(9) 0.096(2) Uani 1 1 d U . . 
H22A H 0.6894 0.4425 0.5670 0.144 Uiso 1 1 calc R B . 
H22B H 0.6179 0.3630 0.6054 0.144 Uiso 1 1 calc R . . 
H22C H 0.8062 0.3690 0.6405 0.144 Uiso 1 1 calc R . . 
C30 C 0.1974(4) 0.6440(2) 0.6602(4) 0.0357(7) Uani 1 1 d . B . 
C31 C 0.0166(5) 0.6308(3) 0.5653(6) 0.0533(10) Uani 1 1 d . . . 
H31A H -0.0444 0.6638 0.6095 0.080 Uiso 1 1 calc R B . 
H31B H -0.0093 0.5756 0.5731 0.080 Uiso 1 1 calc R . . 
H31C H -0.0127 0.6445 0.4523 0.080 Uiso 1 1 calc R . . 
C32 C 0.2437(6) 0.7282(2) 0.6467(7) 0.0598(12) Uani 1 1 d . . . 
H32A H 0.2145 0.7411 0.5333 0.090 Uiso 1 1 calc R B . 
H32B H 0.3607 0.7347 0.7070 0.090 Uiso 1 1 calc R . . 
H32C H 0.1858 0.7631 0.6910 0.090 Uiso 1 1 calc R . . 
C33 C 0.2411(6) 0.6225(3) 0.8374(5) 0.0595(12) Uani 1 1 d . . . 
H33A H 0.3578 0.6295 0.8992 0.089 Uiso 1 1 calc R B . 
H33B H 0.2120 0.5678 0.8444 0.089 Uiso 1 1 calc R . . 
H33C H 0.1814 0.6566 0.8813 0.089 Uiso 1 1 calc R . . 
C40 C 0.3209(4) 0.5969(2) 0.3708(4) 0.0452(9) Uani 1 1 d D B 2 
C41 C 0.4441(16) 0.6615(8) 0.395(2) 0.055(3) Uani 0.50 1 d PDU B 2 
H41A H 0.4446 0.6761 0.2910 0.083 Uiso 0.50 1 calc PR B 2 
H41B H 0.5519 0.6429 0.4667 0.083 Uiso 0.50 1 calc PR B 2 
H41C H 0.4152 0.7073 0.4431 0.083 Uiso 0.50 1 calc PR B 2 
C42 C 0.3622(18) 0.5234(7) 0.3002(18) 0.063(4) Uani 0.50 1 d PDU B 2 
H42A H 0.2795 0.4834 0.2849 0.094 Uiso 0.50 1 calc PR B 2 
H42B H 0.4682 0.5036 0.3740 0.094 Uiso 0.50 1 calc PR B 2 
H42C H 0.3655 0.5360 0.1964 0.094 Uiso 0.50 1 calc PR B 2 
C43 C 0.1512(11) 0.6237(9) 0.261(2) 0.064(4) Uani 0.50 1 d PDU B 2 
H43A H 0.1479 0.6354 0.1538 0.095 Uiso 0.50 1 calc PR B 2 
H43B H 0.1231 0.6709 0.3053 0.095 Uiso 0.50 1 calc PR B 2 
H43C H 0.0733 0.5820 0.2518 0.095 Uiso 0.50 1 calc PR B 2 
C41^ C 0.396(2) 0.6756(10) 0.362(3) 0.078(6) Uani 0.50 1 d PDU B 1 
H41D H 0.4308 0.6751 0.2730 0.118 Uiso 0.50 1 calc PR B 1 
H41E H 0.4900 0.6851 0.4633 0.118 Uiso 0.50 1 calc PR B 1 
H41F H 0.3159 0.7172 0.3446 0.118 Uiso 0.50 1 calc PR B 1 
C42^ C 0.4250(18) 0.5323(9) 0.343(2) 0.082(5) Uani 0.50 1 d PDU B 1 
H42D H 0.3970 0.4817 0.3757 0.124 Uiso 0.50 1 calc PR B 1 
H42E H 0.5398 0.5435 0.4067 0.124 Uiso 0.50 1 calc PR B 1 
H42F H 0.4048 0.5305 0.2286 0.124 Uiso 0.50 1 calc PR B 1 
C43^ C 0.1506(14) 0.5861(11) 0.243(2) 0.081(6) Uani 0.50 1 d PDU B 1 
H43D H 0.0859 0.6328 0.2394 0.122 Uiso 0.50 1 calc PR B 1 
H43E H 0.1008 0.5402 0.2699 0.122 Uiso 0.50 1 calc PR B 1 
H43F H 0.1550 0.5782 0.1384 0.122 Uiso 0.50 1 calc PR B 1 

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 
Pd 0.02631(10) 0.02223(9) 0.03251(11) -0.00309(9) 0.01512(9) -0.00344(9) 
As 0.02392(14) 0.02302(13) 0.02533(14) 0.00056(11) 0.00913(11) -0.00066(11) 
P1 0.0222(4) 0.0245(3) 0.0358(4) 0.0041(3) 0.0106(3) 0.0017(3) 
P2 0.0559(7) 0.0612(7) 0.0491(6) 0.0100(5) 0.0241(5) 0.0216(5) 
F1 0.066(5) 0.058(4) 0.122(8) 0.036(5) 0.060(5) 0.019(4) 
F2 0.077(5) 0.086(5) 0.047(3) 0.022(3) 0.020(3) 0.013(4) 
F3 0.067(3) 0.053(3) 0.090(4) 0.022(3) 0.038(3) 0.008(2) 
F4 0.097(6) 0.138(7) 0.055(3) -0.011(4) -0.007(3) 0.029(5) 
F5 0.090(6) 0.046(3) 0.181(9) -0.003(5) 0.031(6) -0.001(3) 
F6 0.087(4) 0.097(5) 0.083(4) 0.009(6) 0.049(4) 0.039(5) 
F1^ 0.073(11) 0.074(8) 0.093(10) 0.017(6) 0.056(9) 0.033(8) 
F2^ 0.133(14) 0.140(18) 0.078(11) -0.025(11) 0.036(9) -0.072(12) 
F3^ 0.149(12) 0.073(7) 0.133(11) 0.038(7) 0.112(11) 0.003(7) 
F4^ 0.081(7) 0.162(14) 0.058(6) 0.030(8) -0.004(5) -0.014(8) 
F5^ 0.108(8) 0.048(4) 0.062(5) 0.015(4) 0.031(5) 0.028(5) 
F6^ 0.108(11) 0.110(10) 0.074(6) 0.020(9) 0.060(8) 0.066(9) 
C1 0.061(3) 0.0158(15) 0.106(4) 0.0007(18) 0.048(3) -0.0069(15) 
C2 0.056(3) 0.047(2) 0.071(3) -0.008(2) 0.031(2) -0.025(2) 
C3 0.0344(19) 0.045(2) 0.053(2) -0.0130(17) 0.0144(17) -0.0222(16) 
C4 0.0244(13) 0.0258(13) 0.0361(15) 0.0032(13) 0.0081(12) -0.0018(12) 
C10 0.0326(17) 0.047(2) 0.0393(19) 0.0129(16) 0.0126(15) 0.0003(14) 
C11 0.077(3) 0.057(3) 0.051(2) 0.024(2) 0.013(2) -0.005(2) 
C12 0.080(3) 0.079(3) 0.040(2) -0.004(2) 0.015(2) -0.032(3) 
C20 0.0353(16) 0.0328(15) 0.080(2) 0.0105(19) 0.0326(17) 0.0088(15) 
C21 0.033(2) 0.075(4) 0.142(5) -0.034(3) 0.040(3) -0.0061(19) 
C22 0.056(3) 0.116(4) 0.127(4) -0.058(4) 0.048(3) 0.007(3) 
C30 0.0331(17) 0.0318(15) 0.0415(18) -0.0040(13) 0.0144(15) 0.0116(13) 
C31 0.0294(19) 0.060(3) 0.067(3) -0.003(2) 0.0162(19) 0.0122(17) 
C32 0.060(3) 0.0224(16) 0.090(3) -0.0060(19) 0.023(3) 0.0090(17) 
C33 0.069(3) 0.075(3) 0.042(2) -0.004(2) 0.029(2) 0.029(2) 
C40 0.047(2) 0.062(2) 0.0284(16) 0.0059(15) 0.0169(16) -0.0132(17) 
C41 0.064(7) 0.062(6) 0.040(9) 0.031(5) 0.021(7) -0.008(6) 
C42 0.096(8) 0.067(5) 0.043(7) -0.013(4) 0.047(6) -0.016(5) 
C43 0.044(5) 0.110(13) 0.027(5) 0.020(7) 0.003(4) -0.010(6) 
C41^ 0.108(13) 0.075(9) 0.038(8) 0.029(6) 0.015(9) -0.038(10) 
C42^ 0.103(11) 0.113(10) 0.055(9) -0.031(6) 0.056(9) -0.012(9) 
C43^ 0.071(7) 0.130(15) 0.027(5) 0.011(9) 0.004(5) -0.030(8) 

_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 
Pd C2 2.162(4) . ? 
Pd C1 2.169(3) . ? 
Pd C3 2.197(4) . ? 
Pd P1 2.3079(12) . ? 
Pd As 2.4063(6) . ? 
As C4 1.973(3) . ? 
As C30 1.993(3) . ? 
As C40 2.003(3) . ? 
P1 C4 1.848(3) . ? 
P1 C10 1.852(4) . ? 
P1 C20 1.853(3) . ? 
P2 F3^ 1.422(10) . ? 
P2 F5 1.494(10) . ? 
P2 F2^ 1.54(3) . ? 
P2 F1^ 1.54(2) . ? 
P2 F4 1.547(8) . ? 
P2 F2 1.582(13) . ? 
P2 F6^ 1.584(12) . ? 
P2 F6 1.618(10) . ? 
P2 F1 1.623(15) . ? 
P2 F4^ 1.672(13) . ? 
P2 F3 1.680(7) . ? 
P2 F5^ 1.724(13) . ? 
C1 C2 1.371(7) . ? 
C2 C3 1.361(7) . ? 
C10 C12 1.519(6) . ? 
C10 C11 1.524(6) . ? 
C20 C21 1.492(6) . ? 
C20 C22 1.517(7) . ? 
C30 C32 1.516(5) . ? 
C30 C31 1.522(5) . ? 
C30 C33 1.539(6) . ? 
C40 C41 1.517(7) . ? 
C40 C43^ 1.517(8) . ? 
C40 C41^ 1.520(7) . ? 
C40 C42 1.523(7) . ? 
C40 C43 1.523(7) . ? 
C40 C42^ 1.535(7) . ? 

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 
C2 Pd C1 36.92(18) . . ? 
C2 Pd C3 36.37(18) . . ? 
C1 Pd C3 66.98(18) . . ? 
C2 Pd P1 140.47(14) . . ? 
C1 Pd P1 109.80(13) . . ? 
C3 Pd P1 176.72(12) . . ? 
C2 Pd As 140.74(14) . . ? 
C1 Pd As 173.60(15) . . ? 
C3 Pd As 108.46(11) . . ? 
P1 Pd As 74.81(2) . . ? 
C4 As C30 106.87(15) . . ? 
C4 As C40 105.08(14) . . ? 
C30 As C40 113.50(15) . . ? 
C4 As Pd 90.70(9) . . ? 
C30 As Pd 118.20(11) . . ? 
C40 As Pd 117.97(11) . . ? 
C4 P1 C10 107.29(16) . . ? 
C4 P1 C20 108.47(16) . . ? 
C10 P1 C20 108.33(18) . . ? 
C4 P1 Pd 97.11(10) . . ? 
C10 P1 Pd 113.23(12) . . ? 
C20 P1 Pd 121.02(15) . . ? 
F3^ P2 F5 155.1(8) . . ? 
F3^ P2 F2^ 101.5(12) . . ? 
F5 P2 F2^ 100.4(11) . . ? 
F3^ P2 F1^ 96.8(11) . . ? 
F5 P2 F1^ 97.3(12) . . ? 
F2^ P2 F1^ 83.2(14) . . ? 
F3^ P2 F4 61.5(7) . . ? 
F5 P2 F4 96.3(6) . . ? 
F2^ P2 F4 163.0(11) . . ? 
F1^ P2 F4 97.4(9) . . ? 
F3^ P2 F2 110.7(9) . . ? 
F5 P2 F2 91.1(7) . . ? 
F2^ P2 F2 9.4(15) . . ? 
F1^ P2 F2 84.0(9) . . ? 
F4 P2 F2 172.2(8) . . ? 
F3^ P2 F6^ 96.3(7) . . ? 
F5 P2 F6^ 70.6(8) . . ? 
F2^ P2 F6^ 93.8(14) . . ? 
F1^ P2 F6^ 166.9(11) . . ? 
F4 P2 F6^ 89.1(8) . . ? 
F2 P2 F6^ 91.0(9) . . ? 
F3^ P2 F6 75.1(6) . . ? 
F5 P2 F6 95.3(6) . . ? 
F2^ P2 F6 85.1(13) . . ? 
F1^ P2 F6 164.1(11) . . ? 
F4 P2 F6 90.7(7) . . ? 
F2 P2 F6 86.2(7) . . ? 
F6^ P2 F6 25.1(6) . . ? 
F3^ P2 F1 96.1(8) . . ? 
F5 P2 F1 92.6(8) . . ? 
F2^ P2 F1 97.3(14) . . ? 
F1^ P2 F1 14.2(14) . . ? 
F4 P2 F1 84.6(7) . . ? 
F2 P2 F1 97.5(8) . . ? 
F6^ P2 F1 161.4(9) . . ? 
F6 P2 F1 171.2(6) . . ? 
F3^ P2 F4^ 90.3(8) . . ? 
F5 P2 F4^ 68.1(7) . . ? 
F2^ P2 F4^ 168.2(11) . . ? 
F1^ P2 F4^ 95.0(10) . . ? 
F4 P2 F4^ 28.8(5) . . ? 
F2 P2 F4^ 158.9(8) . . ? 
F6^ P2 F4^ 85.3(10) . . ? 
F6 P2 F4^ 98.6(8) . . ? 
F1 P2 F4^ 80.8(10) . . ? 
F3^ P2 F3 26.6(6) . . ? 
F5 P2 F3 178.3(6) . . ? 
F2^ P2 F3 77.9(10) . . ? 
F1^ P2 F3 82.1(11) . . ? 
F4 P2 F3 85.4(5) . . ? 
F2 P2 F3 87.2(6) . . ? 
F6^ P2 F3 109.9(6) . . ? 
F6 P2 F3 85.0(4) . . ? 
F1 P2 F3 87.2(6) . . ? 
F4^ P2 F3 113.6(6) . . ? 
F3^ P2 F5^ 172.6(8) . . ? 
F5 P2 F5^ 19.0(7) . . ? 
F2^ P2 F5^ 85.9(10) . . ? 
F1^ P2 F5^ 83.4(11) . . ? 
F4 P2 F5^ 111.0(7) . . ? 
F2 P2 F5^ 76.7(8) . . ? 
F6^ P2 F5^ 83.7(7) . . ? 
F6 P2 F5^ 106.4(6) . . ? 
F1 P2 F5^ 82.3(8) . . ? 
F4^ P2 F5^ 82.3(7) . . ? 
F3 P2 F5^ 159.4(5) . . ? 
C2 C1 Pd 71.3(2) . . ? 
C3 C2 C1 123.7(4) . . ? 
C3 C2 Pd 73.2(2) . . ? 
C1 C2 Pd 71.8(2) . . ? 
C2 C3 Pd 70.4(2) . . ? 
P1 C4 As 97.09(14) . . ? 
C12 C10 C11 111.1(4) . . ? 
C12 C10 P1 115.6(3) . . ? 
C11 C10 P1 110.0(3) . . ? 
C21 C20 C22 108.8(4) . . ? 
C21 C20 P1 115.1(3) . . ? 
C22 C20 P1 109.7(3) . . ? 
C32 C30 C31 111.2(3) . . ? 
C32 C30 C33 110.4(4) . . ? 
C31 C30 C33 108.7(4) . . ? 
C32 C30 As 112.1(3) . . ? 
C31 C30 As 108.9(3) . . ? 
C33 C30 As 105.4(2) . . ? 
C41 C40 C43^ 131.0(10) . . ? 
C41 C40 C41^ 18.2(11) . . ? 
C43^ C40 C41^ 113.8(11) . . ? 
C41 C40 C42 111.8(11) . . ? 
C43^ C40 C42 85.5(10) . . ? 
C41^ C40 C42 121.1(14) . . ? 
C41 C40 C43 111.1(9) . . ? 
C43^ C40 C43 25.1(9) . . ? 
C41^ C40 C43 93.0(10) . . ? 
C42 C40 C43 108.8(9) . . ? 
C41 C40 C42^ 94.9(12) . . ? 
C43^ C40 C42^ 106.5(11) . . ? 
C41^ C40 C42^ 108.1(14) . . ? 
C42 C40 C42^ 21.2(8) . . ? 
C43 C40 C42^ 128.8(10) . . ? 
C41 C40 As 109.1(8) . . ? 
C43^ C40 As 108.0(9) . . ? 
C41^ C40 As 116.2(10) . . ? 
C42 C40 As 107.8(7) . . ? 
C43 C40 As 108.2(8) . . ? 
C42^ C40 As 103.2(8) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
C2 Pd As C4 162.2(2) . . . . ? 
C1 Pd As C4 -133.1(10) . . . . ? 
C3 Pd As C4 -176.73(14) . . . . ? 
P1 Pd As C4 3.63(9) . . . . ? 
C2 Pd As C30 52.5(2) . . . . ? 
C1 Pd As C30 117.3(10) . . . . ? 
C3 Pd As C30 73.65(17) . . . . ? 
P1 Pd As C30 -105.99(12) . . . . ? 
C2 Pd As C40 -90.3(2) . . . . ? 
C1 Pd As C40 -25.6(10) . . . . ? 
C3 Pd As C40 -69.20(16) . . . . ? 
P1 Pd As C40 111.16(12) . . . . ? 
C2 Pd P1 C4 -162.6(2) . . . . ? 
C1 Pd P1 C4 171.43(17) . . . . ? 
C3 Pd P1 C4 -177.9(19) . . . . ? 
As Pd P1 C4 -3.91(10) . . . . ? 
C2 Pd P1 C10 -50.3(2) . . . . ? 
C1 Pd P1 C10 -76.3(2) . . . . ? 
C3 Pd P1 C10 -66(2) . . . . ? 
As Pd P1 C10 108.40(14) . . . . ? 
C2 Pd P1 C20 80.8(3) . . . . ? 
C1 Pd P1 C20 54.8(2) . . . . ? 
C3 Pd P1 C20 66(2) . . . . ? 
As Pd P1 C20 -120.50(15) . . . . ? 
C3 Pd C1 C2 -27.0(3) . . . . ? 
P1 Pd C1 C2 152.3(3) . . . . ? 
As Pd C1 C2 -72.4(11) . . . . ? 
Pd C1 C2 C3 54.2(4) . . . . ? 
C1 Pd C2 C3 -135.2(4) . . . . ? 
P1 Pd C2 C3 -178.54(19) . . . . ? 
As Pd C2 C3 35.2(4) . . . . ? 
C3 Pd C2 C1 135.2(4) . . . . ? 
P1 Pd C2 C1 -43.4(4) . . . . ? 
As Pd C2 C1 170.3(2) . . . . ? 
C1 C2 C3 Pd -53.6(4) . . . . ? 
C1 Pd C3 C2 27.4(3) . . . . ? 
P1 Pd C3 C2 16(2) . . . . ? 
As Pd C3 C2 -157.4(2) . . . . ? 
C10 P1 C4 As -112.44(16) . . . . ? 
C20 P1 C4 As 130.74(17) . . . . ? 
Pd P1 C4 As 4.64(12) . . . . ? 
C30 As C4 P1 115.42(16) . . . . ? 
C40 As C4 P1 -123.70(15) . . . . ? 
Pd As C4 P1 -4.42(11) . . . . ? 
C4 P1 C10 C12 -49.6(4) . . . . ? 
C20 P1 C10 C12 67.4(4) . . . . ? 
Pd P1 C10 C12 -155.5(3) . . . . ? 
C4 P1 C10 C11 -176.4(3) . . . . ? 
C20 P1 C10 C11 -59.5(3) . . . . ? 
Pd P1 C10 C11 77.7(3) . . . . ? 
C4 P1 C20 C21 41.7(5) . . . . ? 
C10 P1 C20 C21 -74.4(4) . . . . ? 
Pd P1 C20 C21 152.4(4) . . . . ? 
C4 P1 C20 C22 -81.4(4) . . . . ? 
C10 P1 C20 C22 162.4(4) . . . . ? 
Pd P1 C20 C22 29.3(4) . . . . ? 
C4 As C30 C32 67.4(3) . . . . ? 
C40 As C30 C32 -48.0(3) . . . . ? 
Pd As C30 C32 167.6(3) . . . . ? 
C4 As C30 C31 -169.1(3) . . . . ? 
C40 As C30 C31 75.5(3) . . . . ? 
Pd As C30 C31 -68.9(3) . . . . ? 
C4 As C30 C33 -52.7(3) . . . . ? 
C40 As C30 C33 -168.0(3) . . . . ? 
Pd As C30 C33 47.5(3) . . . . ? 
C4 As C40 C41 -38.1(8) . . . . ? 
C30 As C40 C41 78.3(8) . . . . ? 
Pd As C40 C41 -137.2(8) . . . . ? 
C4 As C40 C43^ 174.4(8) . . . . ? 
C30 As C40 C43^ -69.1(8) . . . . ? 
Pd As C40 C43^ 75.4(8) . . . . ? 
C4 As C40 C41^ -56.2(11) . . . . ? 
C30 As C40 C41^ 60.2(11) . . . . ? 
Pd As C40 C41^ -155.3(11) . . . . ? 
C4 As C40 C42 83.4(7) . . . . ? 
C30 As C40 C42 -160.2(6) . . . . ? 
Pd As C40 C42 -15.7(7) . . . . ? 
C4 As C40 C43 -159.1(7) . . . . ? 
C30 As C40 C43 -42.7(7) . . . . ? 
Pd As C40 C43 101.8(7) . . . . ? 
C4 As C40 C42^ 61.9(7) . . . . ? 
C30 As C40 C42^ 178.3(7) . . . . ? 
Pd As C40 C42^ -37.2(7) . . . . ? 

_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              27.99 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    1.014 
_refine_diff_density_min   -0.567 
_refine_diff_density_rms    0.069