# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2000
# CCDC Number: 440/207

data_test

_audit_creation_method            SHELXL-97
_chemical_formula_sum
 'C32 H23 F3 O4 P2 Pd'
_chemical_formula_weight          696.84

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'
 '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'
 'Pd'  'Pd'  -0.9988   1.0072
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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

_cell_length_a                    10.469(2)
_cell_length_b                    15.8692(9)
_cell_length_c                    17.2811(14)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2871.0(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)


_exptl_crystal_description          hexagonal
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.50
_exptl_crystal_size_min           0.20
_exptl_crystal_density_diffrn     1.612
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1400
_exptl_absorpt_coefficient_mu     0.815
_exptl_absorpt_correction_type    'psi scan'
_exptl_absorpt_correction_T_min   0.6862
_exptl_absorpt_correction_T_max   0.8540

_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_type   CAD4
_diffrn_reflns_number             2729
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0404
_diffrn_reflns_limit_h_min        -2
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.74
_diffrn_reflns_theta_max          25.09
_reflns_number_total              2729
_reflns_number_gt                 2189
_reflns_threshold_expression      >2sigma(I)

_computing_cell_refinement        CELDIM
_computing_data_reduction           WINGX
_computing_structure_solution     SHELXS-97
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     schakal


_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^)+(0.1463P)^2^+48.8748P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.75(19)
_refine_ls_number_reflns          2729
_refine_ls_number_parameters      344
_refine_ls_number_restraints      54
_refine_ls_R_factor_all           0.1203
_refine_ls_R_factor_gt            0.0863
_refine_ls_wR_factor_ref          0.3108
_refine_ls_wR_factor_gt           0.2743
_refine_ls_goodness_of_fit_ref    1.199
_refine_ls_restrained_S_all       1.188
_refine_ls_shift/su_max           0.023
_refine_ls_shift/su_mean          0.003

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pd1 Pd 0.93897(16) 0.00367(10) 0.02471(8) 0.0378(5) Uani 1 1 d . . .
P2 P 0.7338(6) -0.0061(4) -0.0188(3) 0.0418(13) Uani 1 1 d . . .
P1 P 1.1108(6) 0.0441(4) 0.0976(3) 0.0354(13) Uani 1 1 d . . .
O1 O 0.6479(14) 0.0278(10) 0.0514(9) 0.044(4) Uani 1 1 d . . .
O2 O 1.0460(15) 0.0890(10) 0.1733(8) 0.043(4) Uani 1 1 d . . .
O3 O 1.0182(19) -0.0552(12) -0.0725(9) 0.059(5) Uani 1 1 d . . .
O4 O 1.2225(16) -0.0490(13) -0.0395(11) 0.063(5) Uani 1 1 d . . .
F1 F 1.279(2) -0.1136(17) -0.1784(11) 0.109(8) Uani 1 1 d . . .
F2 F 1.136(4) -0.2033(14) -0.1435(14) 0.143(12) Uani 1 1 d . . .
F3 F 1.092(2) -0.092(2) -0.2135(10) 0.136(11) Uani 1 1 d . . .
C1 C 0.845(2) 0.0564(11) 0.1124(11) 0.031(4) Uani 1 1 d U . .
C2 C 0.712(2) 0.0628(12) 0.1143(11) 0.030(4) Uani 1 1 d U . .
C3 C 0.653(3) 0.1004(14) 0.1726(12) 0.042(5) Uani 1 1 d U . .
H3 H 0.5647 0.1028 0.1726 0.050 Uiso 1 1 calc R . .
C4 C 0.718(3) 0.1360(16) 0.2333(13) 0.046(5) Uani 1 1 d U . .
H4 H 0.6738 0.1614 0.2737 0.055 Uiso 1 1 calc R . .
C5 C 0.853(3) 0.1339(15) 0.2338(13) 0.045(5) Uani 1 1 d U . .
H5 H 0.8984 0.1590 0.2737 0.054 Uiso 1 1 calc R . .
C6 C 0.915(2) 0.0937(13) 0.1736(11) 0.036(4) Uani 1 1 d U . .
C7 C 1.139(2) -0.0680(14) -0.0803(13) 0.040(5) Uani 1 1 d U . .
C8 C 1.161(4) -0.120(3) -0.1550(17) 0.081(11) Uani 1 1 d . . .
C100 C 0.669(2) -0.1077(13) -0.0410(11) 0.039(5) Uani 1 1 d U . .
C101 C 0.745(3) -0.1763(14) -0.0441(15) 0.055(6) Uani 1 1 d U . .
H101 H 0.8328 -0.1704 -0.0358 0.066 Uiso 1 1 calc R . .
C102 C 0.696(3) -0.2552(15) -0.0595(18) 0.063(7) Uani 1 1 d U . .
H102 H 0.7504 -0.3012 -0.0643 0.075 Uiso 1 1 calc R . .
C103 C 0.572(3) -0.2651(15) -0.0674(16) 0.058(6) Uani 1 1 d U . .
H103 H 0.5402 -0.3193 -0.0744 0.070 Uiso 1 1 calc R . .
C104 C 0.484(3) -0.1969(16) -0.0656(16) 0.061(7) Uani 1 1 d U . .
H104 H 0.3970 -0.2045 -0.0733 0.073 Uiso 1 1 calc R . .
C105 C 0.5366(11) -0.1183(6) -0.0519(6) 0.050(5) Uani 1 1 d U . .
H105 H 0.4834 -0.0714 -0.0497 0.060 Uiso 1 1 calc R . .
C200 C 0.6940(11) 0.0629(6) -0.0975(6) 0.036(5) Uani 1 1 d RU . .
C201 C 0.5960(11) 0.1217(6) -0.0914(6) 0.051(6) Uani 1 1 d R . .
H201 H 0.5495 0.1260 -0.0458 0.061 Uiso 1 1 calc R . .
C202 C 0.5676(11) 0.1739(6) -0.1537(6) 0.068(8) Uani 1 1 d R . .
H202 H 0.5021 0.2132 -0.1496 0.081 Uiso 1 1 calc R . .
C203 C 0.6372(11) 0.1674(6) -0.2219(6) 0.075(9) Uani 1 1 d R . .
H203 H 0.6182 0.2023 -0.2636 0.090 Uiso 1 1 calc R . .
C204 C 0.7351(11) 0.1086(6) -0.2280(6) 0.073(10) Uani 1 1 d R . .
H204 H 0.7816 0.1042 -0.2736 0.088 Uiso 1 1 calc R . .
C205 C 0.7635(11) 0.0563(6) -0.1657(6) 0.054(7) Uani 1 1 d R . .
H205 H 0.8290 0.0170 -0.1698 0.064 Uiso 1 1 calc R . .
C300 C 1.222(3) -0.0271(13) 0.1458(13) 0.045(5) Uani 1 1 d U . .
C301 C 1.174(3) -0.0691(19) 0.2118(17) 0.069(8) Uani 1 1 d U . .
H301 H 1.0899 -0.0617 0.2273 0.083 Uiso 1 1 calc R . .
C302 C 1.379(4) -0.134(2) 0.226(2) 0.090(10) Uani 1 1 d U . .
H302 H 1.4328 -0.1704 0.2531 0.108 Uiso 1 1 calc R . .
C303 C 1.256(4) -0.122(2) 0.253(2) 0.098(12) Uani 1 1 d U . .
H303 H 1.2278 -0.1480 0.2984 0.117 Uiso 1 1 calc R . .
C304 C 1.423(3) -0.0954(17) 0.1607(17) 0.065(6) Uani 1 1 d U . .
H304 H 1.5066 -0.1042 0.1450 0.078 Uiso 1 1 calc R . .
C305 C 1.3429(10) -0.0421(6) 0.1167(6) 0.045(5) Uani 1 1 d U . .
H305 H 1.3703 -0.0182 0.0704 0.054 Uiso 1 1 calc R . .
C400 C 1.2093(10) 0.1339(6) 0.0620(6) 0.050(6) Uani 1 1 d R . .
C401 C 1.1944(10) 0.1545(6) -0.0184(6) 0.042(5) Uani 1 1 d RU . .
H401 H 1.1429 0.1250 -0.0529 0.051 Uiso 1 1 calc R . .
C402 C 1.2671(10) 0.2240(6) -0.0373(6) 0.069(9) Uani 1 1 d R . .
H402 H 1.2561 0.2471 -0.0863 0.082 Uiso 1 1 calc R . .
C403 C 1.3527(10) 0.2609(6) 0.0099(6) 0.053(7) Uani 1 1 d R . .
H403 H 1.3964 0.3082 -0.0076 0.064 Uiso 1 1 calc R . .
C404 C 1.3770(10) 0.2321(6) 0.0807(6) 0.061(8) Uani 1 1 d R . .
H404 H 1.4416 0.2552 0.1109 0.073 Uiso 1 1 calc R . .
C405 C 1.3003(10) 0.1646(6) 0.1082(6) 0.052(6) Uani 1 1 d R . .
H405 H 1.3132 0.1423 0.1574 0.062 Uiso 1 1 calc R . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pd1 0.0578(10) 0.0291(8) 0.0266(7) -0.0037(8) 0.0009(7) 0.0018(9)
P2 0.065(3) 0.029(3) 0.032(2) -0.003(3) 0.001(2) -0.005(3)
P1 0.043(3) 0.032(3) 0.032(3) -0.003(2) 0.001(2) 0.002(2)
O1 0.033(8) 0.044(9) 0.055(9) 0.006(7) 0.018(7) 0.002(6)
O2 0.039(9) 0.054(9) 0.036(8) -0.009(7) -0.005(7) -0.011(8)
O3 0.074(13) 0.065(11) 0.038(9) -0.012(8) -0.020(9) -0.011(10)
O4 0.037(9) 0.083(13) 0.068(12) -0.020(11) -0.009(9) -0.005(9)
F1 0.098(16) 0.17(2) 0.064(11) -0.021(14) 0.017(12) 0.040(16)
F2 0.24(3) 0.071(14) 0.116(18) -0.036(13) 0.06(2) -0.004(18)
F3 0.113(18) 0.25(3) 0.046(10) -0.038(15) -0.021(11) 0.08(2)
C1 0.050(8) 0.018(9) 0.025(9) -0.003(7) -0.008(8) -0.007(8)
C2 0.046(8) 0.022(10) 0.023(8) 0.009(7) 0.011(8) 0.002(8)
C3 0.054(11) 0.036(12) 0.035(10) 0.000(8) 0.004(8) 0.001(10)
C4 0.063(10) 0.044(13) 0.032(10) -0.005(9) 0.005(10) 0.004(12)
C5 0.067(10) 0.040(13) 0.028(10) -0.009(9) -0.001(10) -0.001(11)
C6 0.060(11) 0.026(10) 0.022(9) -0.002(7) -0.003(7) -0.006(9)
C7 0.042(7) 0.039(7) 0.037(7) -0.001(5) 0.003(5) 0.003(5)
C8 0.09(2) 0.12(3) 0.041(15) -0.013(17) 0.026(17) 0.04(2)
C100 0.065(11) 0.025(8) 0.027(10) 0.005(8) -0.020(10) -0.019(8)
C101 0.074(13) 0.027(10) 0.064(16) 0.001(11) -0.012(14) -0.013(8)
C102 0.070(11) 0.029(9) 0.09(2) 0.000(13) 0.013(17) -0.012(10)
C103 0.078(13) 0.033(9) 0.063(15) 0.012(11) -0.006(15) -0.025(9)
C104 0.062(13) 0.054(11) 0.066(16) 0.013(13) -0.047(14) -0.020(8)
C105 0.062(10) 0.041(9) 0.048(13) -0.002(10) 0.012(12) -0.012(9)
C200 0.038(6) 0.033(6) 0.035(6) -0.003(5) -0.002(5) 0.000(5)
C201 0.052(15) 0.049(14) 0.052(14) 0.000(12) 0.011(13) 0.012(12)
C202 0.08(2) 0.056(16) 0.065(17) 0.016(14) -0.008(18) 0.008(16)
C203 0.11(3) 0.049(17) 0.064(19) 0.010(15) -0.02(2) -0.010(18)
C204 0.12(3) 0.06(2) 0.040(15) -0.001(13) 0.010(18) -0.021(19)
C205 0.072(18) 0.045(15) 0.045(13) -0.012(11) 0.000(13) 0.011(13)
C300 0.073(12) 0.023(11) 0.040(11) 0.009(8) -0.001(10) 0.001(9)
C301 0.072(16) 0.062(18) 0.073(18) 0.030(14) 0.002(13) -0.018(13)
C302 0.102(19) 0.07(2) 0.10(2) 0.043(18) -0.026(18) 0.000(19)
C303 0.13(2) 0.08(2) 0.09(2) 0.06(2) 0.004(18) 0.00(2)
C304 0.072(15) 0.050(15) 0.074(16) 0.007(12) -0.020(12) 0.003(13)
C305 0.052(11) 0.039(12) 0.044(12) 0.001(9) -0.019(8) -0.009(10)
C400 0.071(17) 0.036(12) 0.042(13) 0.001(11) 0.019(13) -0.003(12)
C401 0.040(7) 0.043(6) 0.043(7) 0.000(5) 0.001(5) 0.001(5)
C402 0.13(3) 0.030(13) 0.042(14) 0.018(11) 0.023(17) 0.012(15)
C403 0.074(17) 0.029(12) 0.056(16) 0.005(11) 0.012(14) -0.008(11)
C404 0.10(2) 0.030(12) 0.055(15) -0.007(11) -0.020(16) -0.005(14)
C405 0.077(18) 0.045(13) 0.033(12) 0.005(10) -0.015(13) 0.003(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
Pd1 C1 1.99(2) . ?
Pd1 O3 2.093(18) . ?
Pd1 P2 2.281(6) . ?
Pd1 P1 2.287(6) . ?
P2 O1 1.603(16) . ?
P2 C100 1.79(2) . ?
P2 C200 1.794(11) . ?
P1 O2 1.638(16) . ?
P1 C300 1.82(2) . ?
P1 C400 1.863(11) . ?
O1 C2 1.39(3) . ?
O2 C6 1.38(3) . ?
O3 C7 1.29(3) . ?
O4 C7 1.16(3) . ?
F1 C8 1.30(4) . ?
F2 C8 1.36(4) . ?
F3 C8 1.32(4) . ?
C1 C2 1.40(3) . ?
C1 C6 1.41(3) . ?
C2 C3 1.32(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.41(4) . ?
C5 C6 1.38(3) . ?
C7 C8 1.55(4) . ?
C100 C101 1.35(4) . ?
C100 C105 1.41(3) . ?
C101 C102 1.38(3) . ?
C102 C103 1.32(4) . ?
C103 C104 1.42(4) . ?
C104 C105 1.38(3) . ?
C200 C201 1.3900 . ?
C200 C205 1.3900 . ?
C201 C202 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C300 C305 1.38(3) . ?
C300 C301 1.41(3) . ?
C301 C303 1.39(5) . ?
C302 C303 1.39(6) . ?
C302 C304 1.37(5) . ?
C304 C305 1.41(3) . ?
C400 C405 1.3351 . ?
C400 C401 1.4360 . ?
C401 C402 1.3793 . ?
C402 C403 1.3458 . ?
C403 C404 1.3300 . ?
C404 C405 1.4215 . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 Pd1 O3 173.7(8) . . ?
C1 Pd1 P2 79.3(6) . . ?
O3 Pd1 P2 94.5(5) . . ?
C1 Pd1 P1 81.5(6) . . ?
O3 Pd1 P1 104.8(5) . . ?
P2 Pd1 P1 160.2(2) . . ?
O1 P2 C100 104.7(10) . . ?
O1 P2 C200 103.8(7) . . ?
C100 P2 C200 107.5(7) . . ?
O1 P2 Pd1 104.8(6) . . ?
C100 P2 Pd1 119.1(8) . . ?
C200 P2 Pd1 115.3(5) . . ?
O2 P1 C300 99.7(10) . . ?
O2 P1 C400 99.2(7) . . ?
C300 P1 C400 105.7(9) . . ?
O2 P1 Pd1 103.7(6) . . ?
C300 P1 Pd1 125.5(8) . . ?
C400 P1 Pd1 117.9(4) . . ?
C2 O1 P2 117.2(13) . . ?
C6 O2 P1 116.1(13) . . ?
C7 O3 Pd1 122.9(15) . . ?
C2 C1 C6 117.8(19) . . ?
C2 C1 Pd1 122.8(15) . . ?
C6 C1 Pd1 119.3(16) . . ?
C3 C2 O1 124(2) . . ?
C3 C2 C1 121(2) . . ?
O1 C2 C1 115.4(17) . . ?
C2 C3 C4 123(2) . . ?
C3 C4 C5 119(2) . . ?
C6 C5 C4 118(2) . . ?
O2 C6 C5 119.9(19) . . ?
O2 C6 C1 119.3(19) . . ?
C5 C6 C1 121(2) . . ?
O4 C7 O3 129(2) . . ?
O4 C7 C8 122(2) . . ?
O3 C7 C8 108(2) . . ?
F1 C8 F3 105(3) . . ?
F1 C8 F2 108(3) . . ?
F3 C8 F2 109(4) . . ?
F1 C8 C7 111(3) . . ?
F3 C8 C7 112(3) . . ?
F2 C8 C7 111(3) . . ?
C101 C100 C105 118.6(18) . . ?
C101 C100 P2 120.9(18) . . ?
C105 C100 P2 120.3(16) . . ?
C100 C101 C102 121(3) . . ?
C103 C102 C101 120(3) . . ?
C102 C103 C104 123(2) . . ?
C105 C104 C103 116(2) . . ?
C104 C105 C100 121.3(17) . . ?
C201 C200 C205 120.0 . . ?
C201 C200 P2 121.6(4) . . ?
C205 C200 P2 118.4(4) . . ?
C202 C201 C200 120.0 . . ?
C201 C202 C203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C200 120.0 . . ?
C305 C300 C301 122(2) . . ?
C305 C300 P1 121.7(14) . . ?
C301 C300 P1 116(2) . . ?
C303 C301 C300 119(3) . . ?
C303 C302 C304 122(3) . . ?
C302 C303 C301 119(3) . . ?
C302 C304 C305 121(3) . . ?
C300 C305 C304 116.7(17) . . ?
C405 C400 C401 125.0 . . ?
C405 C400 P1 118.5(4) . . ?
C401 C400 P1 115.7(3) . . ?
C402 C401 C400 110.6 . . ?
C403 C402 C401 124.9 . . ?
C404 C403 C402 122.4 . . ?
C403 C404 C405 117.3 . . ?
C400 C405 C404 118.6 . . ?

_diffrn_measured_fraction_theta_max    0.944
_diffrn_reflns_theta_full              25.09
_diffrn_measured_fraction_theta_full   0.944
_refine_diff_density_max    2.457
_refine_diff_density_min   -1.693
_refine_diff_density_rms    0.243