# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 1999
# CCDC Number: 440/152
 
data_braunstein  #5b 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C43 H46 Cl4 Fe N2 O10 P2 Pd Si' 
_chemical_formula_weight          1144.90 
_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' 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 '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    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                    11.057(2) 
_cell_length_b                    26.977(5) 
_cell_length_c                    17.087(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.63(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      4931.5(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.542 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2328 
_exptl_absorpt_coefficient_mu     1.020 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_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        'Stoe IPDS' 
_diffrn_measurement_method        'image plate' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             38039 
_diffrn_reflns_av_R_equivalents   0.0641 
_diffrn_reflns_av_sigmaI/netI     0.0555 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -35 
_diffrn_reflns_limit_k_max        35 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.43 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              9673 
_reflns_number_observed           6667 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 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^)+(0.1125P)^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     'geom, riding model '
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9673 
_refine_ls_number_parameters      582 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0823 
_refine_ls_R_factor_obs           0.0577 
_refine_ls_wR_factor_all          0.1701 
_refine_ls_wR_factor_obs          0.1572 
_refine_ls_goodness_of_fit_all    1.016 
_refine_ls_goodness_of_fit_obs    1.143 
_refine_ls_restrained_S_all       1.016 
_refine_ls_restrained_S_obs       1.143 
_refine_ls_shift/esd_max          -4.077 
_refine_ls_shift/esd_mean         0.068 
 
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 
Pd Pd 0.74866(4) 0.223916(13) -0.00117(2) 0.02369(12) Uani 1 d . . 
Fe Fe 0.62743(7) 0.14211(3) 0.02135(4) 0.0252(2) Uani 1 d . . 
P2 P 0.77613(11) 0.19761(5) -0.11547(7) 0.0234(3) Uani 1 d . . 
P1 P 0.64145(12) 0.10672(5) -0.09139(7) 0.0247(3) Uani 1 d . . 
Si Si 0.63949(14) 0.18828(5) 0.13364(8) 0.0301(3) Uani 1 d . . 
N1 N 0.6875(4) 0.14800(15) -0.1527(2) 0.0267(9) Uani 1 d . . 
H1 H 0.6647(4) 0.14343(15) -0.2054(2) 0.032 Uiso 1 calc R . 
N2 N 1.1939(5) 0.3659(2) 0.1690(3) 0.0505(14) Uani 1 d . . 
O1 O 0.4610(5) 0.0741(2) 0.0766(3) 0.0569(12) Uani 1 d . . 
O2 O 0.8878(4) 0.1194(2) 0.1030(3) 0.0456(10) Uani 1 d . . 
O3 O 0.4478(4) 0.2091(2) -0.0825(2) 0.0401(9) Uani 1 d . . 
O4 O 0.7124(4) 0.16392(15) 0.2212(2) 0.0432(10) Uani 1 d . . 
O5 O 0.5135(4) 0.2118(2) 0.1537(2) 0.0411(9) Uani 1 d . . 
O6 O 0.7310(3) 0.23690(13) 0.1250(2) 0.0307(8) Uani 1 d . . 
O7 O 0.8679(4) 0.34891(14) 0.0769(2) 0.0369(9) Uani 1 d . . 
O8 O 1.1055(4) 0.30406(14) -0.0115(2) 0.0343(8) Uani 1 d . . 
O9 O 1.2276(5) 0.3666(2) -0.0310(3) 0.0526(11) Uani 1 d . . 
O10 O 0.5890(4) 0.3044(2) -0.0159(3) 0.0528(11) Uani 1 d . . 
C1 C 0.5284(6) 0.1003(2) 0.0540(3) 0.0393(13) Uani 1 d . . 
C2 C 0.7852(5) 0.1290(2) 0.0704(3) 0.0340(12) Uani 1 d . . 
C3 C 0.5227(5) 0.1846(2) -0.0389(3) 0.0311(11) Uani 1 d . . 
C4 C 0.6939(11) 0.1174(3) 0.2508(5) 0.085(3) Uani 1 d . . 
H4A H 0.7491(52) 0.1133(11) 0.3051(19) 0.127 Uiso 1 calc R . 
H4B H 0.7129(68) 0.0919(3) 0.2148(25) 0.127 Uiso 1 calc R . 
H4C H 0.6067(21) 0.1142(10) 0.2532(43) 0.127 Uiso 1 calc R . 
C5 C 0.4336(6) 0.2465(3) 0.1041(4) 0.049(2) Uani 1 d . . 
H5A H 0.4078(38) 0.2716(11) 0.1381(4) 0.074 Uiso 1 calc R . 
H5B H 0.3595(23) 0.2294(4) 0.0717(22) 0.074 Uiso 1 calc R . 
H5C H 0.4779(16) 0.2626(14) 0.0680(21) 0.074 Uiso 1 calc R . 
C6 C 0.7459(6) 0.2781(2) 0.1795(3) 0.0390(13) Uani 1 d . . 
H6A H 0.6959(32) 0.3061(6) 0.1525(9) 0.058 Uiso 1 calc R . 
H6B H 0.8342(8) 0.2877(10) 0.1958(21) 0.058 Uiso 1 calc R . 
H6C H 0.7178(38) 0.2687(5) 0.2274(12) 0.058 Uiso 1 calc R . 
C7 C 0.8494(5) 0.2871(2) -0.0227(3) 0.0277(10) Uani 1 d . . 
H7 H 0.9019(5) 0.2777(2) -0.0602(3) 0.033 Uiso 1 calc R . 
C8 C 0.7697(5) 0.3333(2) -0.0575(3) 0.0332(11) Uani 1 d . . 
H8 H 0.7758(5) 0.3396(2) -0.1141(3) 0.040 Uiso 1 calc R . 
C9 C 0.9340(5) 0.3077(2) 0.0550(3) 0.0302(11) Uani 1 d . . 
H9 H 0.9614(5) 0.2826(2) 0.0989(3) 0.036 Uiso 1 calc R . 
C10 C 1.0439(5) 0.3363(2) 0.0330(3) 0.0313(11) Uani 1 d . . 
C11 C 0.9722(6) 0.3809(2) -0.0149(3) 0.0375(12) Uani 1 d . . 
H11A H 1.0095(6) 0.4129(2) 0.0073(3) 0.045 Uiso 1 calc R . 
H11B H 0.9703(6) 0.3790(2) -0.0731(3) 0.045 Uiso 1 calc R . 
C12 C 0.8411(6) 0.3739(2) -0.0010(3) 0.0346(12) Uani 1 d . . 
H12 H 0.7931(6) 0.4054(2) -0.0026(3) 0.042 Uiso 1 calc R . 
C13 C 1.1949(5) 0.3247(2) -0.0437(3) 0.0380(13) Uani 1 d . . 
C14 C 1.2396(7) 0.2885(3) -0.0954(4) 0.052(2) Uani 1 d . . 
H14A H 1.1996(37) 0.2954(12) -0.1523(5) 0.079 Uiso 1 calc R . 
H14B H 1.2184(43) 0.2549(3) -0.0818(22) 0.079 Uiso 1 calc R . 
H14C H 1.3305(9) 0.2915(13) -0.0861(23) 0.079 Uiso 1 calc R . 
C15 C 0.6327(6) 0.3340(2) -0.0548(4) 0.0406(13) Uani 1 d . . 
C16 C 0.5517(7) 0.3743(3) -0.1031(5) 0.058(2) Uani 1 d . . 
H16A H 0.5373(43) 0.3672(11) -0.1610(5) 0.086 Uiso 1 calc R . 
H16B H 0.5940(24) 0.4063(4) -0.0909(25) 0.086 Uiso 1 calc R . 
H16C H 0.4714(21) 0.3754(14) -0.0887(25) 0.086 Uiso 1 calc R . 
C17 C 1.1320(6) 0.3531(2) 0.1087(3) 0.0375(13) Uani 1 d . . 
C18 C 0.4956(5) 0.0826(2) -0.1565(3) 0.0262(10) Uani 1 d . . 
C19 C 0.4342(5) 0.1045(2) -0.2289(3) 0.0350(12) Uani 1 d . . 
H19 H 0.4689(5) 0.1330(2) -0.2476(3) 0.042 Uiso 1 calc R . 
C20 C 0.3219(5) 0.0850(2) -0.2744(3) 0.0379(12) Uani 1 d . . 
H20 H 0.2807(5) 0.1001(2) -0.3242(3) 0.045 Uiso 1 calc R . 
C21 C 0.2704(5) 0.0441(2) -0.2478(3) 0.0390(13) Uani 1 d . . 
H21 H 0.1940(5) 0.0309(2) -0.2795(3) 0.047 Uiso 1 calc R . 
C22 C 0.3294(6) 0.0218(2) -0.1746(3) 0.0415(13) Uani 1 d . . 
H22 H 0.2933(6) -0.0062(2) -0.1555(3) 0.050 Uiso 1 calc R . 
C23 C 0.4418(5) 0.0413(2) -0.1303(3) 0.0375(12) Uani 1 d . . 
H23 H 0.4832(5) 0.0260(2) -0.0807(3) 0.045 Uiso 1 calc R . 
C24 C 0.7450(5) 0.0535(2) -0.0849(3) 0.0322(11) Uani 1 d . . 
C25 C 0.7515(6) 0.0190(2) -0.0239(4) 0.0405(13) Uani 1 d . . 
H25 H 0.7062(6) 0.0245(2) 0.0157(4) 0.049 Uiso 1 calc R . 
C26 C 0.8235(6) -0.0235(2) -0.0200(5) 0.053(2) Uani 1 d . . 
H26 H 0.8255(6) -0.0471(2) 0.0216(5) 0.063 Uiso 1 calc R . 
C27 C 0.8913(7) -0.0318(3) -0.0751(5) 0.061(2) Uani 1 d . . 
H27 H 0.9391(7) -0.0613(3) -0.0729(5) 0.073 Uiso 1 calc R . 
C28 C 0.8896(7) 0.0032(3) -0.1344(5) 0.066(2) Uani 1 d . . 
H28 H 0.9396(7) -0.0018(3) -0.1715(5) 0.079 Uiso 1 calc R . 
C29 C 0.8167(6) 0.0453(2) -0.1408(4) 0.0471(15) Uani 1 d . . 
H29 H 0.8151(6) 0.0686(2) -0.1828(4) 0.056 Uiso 1 calc R . 
C30 C 0.7290(5) 0.2422(2) -0.1966(3) 0.0269(10) Uani 1 d . . 
C31 C 0.8138(5) 0.2702(2) -0.2268(3) 0.0311(11) Uani 1 d . . 
H31 H 0.9005(5) 0.2627(2) -0.2106(3) 0.037 Uiso 1 calc R . 
C32 C 0.7717(5) 0.3089(2) -0.2804(3) 0.0353(12) Uani 1 d . . 
H32 H 0.8298(5) 0.3280(2) -0.3002(3) 0.042 Uiso 1 calc R . 
C33 C 0.6451(6) 0.3199(2) -0.3050(3) 0.0398(13) Uani 1 d . . 
H33 H 0.6168(6) 0.3465(2) -0.3413(3) 0.048 Uiso 1 calc R . 
C34 C 0.5608(5) 0.2921(2) -0.2768(3) 0.0384(13) Uani 1 d . . 
H34 H 0.4741(5) 0.2993(2) -0.2943(3) 0.046 Uiso 1 calc R . 
C35 C 0.6023(5) 0.2537(2) -0.2226(3) 0.0323(11) Uani 1 d . . 
H35 H 0.5434(5) 0.2349(2) -0.2031(3) 0.039 Uiso 1 calc R . 
C36 C 0.9364(5) 0.1797(2) -0.1116(3) 0.0272(10) Uani 1 d . . 
C37 C 0.9686(5) 0.1636(2) -0.1815(3) 0.0354(12) Uani 1 d . . 
H37 H 0.9088(5) 0.1651(2) -0.2323(3) 0.042 Uiso 1 calc R . 
C38 C 1.0872(6) 0.1457(2) -0.1768(4) 0.0412(13) Uani 1 d . . 
H38 H 1.1084(6) 0.1348(2) -0.2245(4) 0.049 Uiso 1 calc R . 
C39 C 1.1760(5) 0.1432(2) -0.1028(4) 0.0411(13) Uani 1 d . . 
H39 H 1.2573(5) 0.1307(2) -0.0998(4) 0.049 Uiso 1 calc R . 
C40 C 1.1444(5) 0.1593(2) -0.0337(4) 0.0389(13) Uani 1 d . . 
H40 H 1.2044(5) 0.1577(2) 0.0170(4) 0.047 Uiso 1 calc R . 
C41 C 1.0252(5) 0.1778(2) -0.0378(3) 0.0327(11) Uani 1 d . . 
H41 H 1.0047(5) 0.1890(2) 0.0099(3) 0.039 Uiso 1 calc R . 
Cl3 Cl 1.4967(6) 0.4000(3) 0.1008(4) 0.234(3) Uani 1 d . . 
Cl4 Cl 1.4082(11) 0.4889(3) 0.1398(8) 0.352(6) Uani 1 d . . 
C42 C 1.3791(19) 0.4510(7) 0.0645(20) 0.318(16) Uani 1 d . . 
H42A H 1.3920(19) 0.4670(7) 0.0151(20) 0.382 Uiso 1 calc R . 
H42B H 1.2925(19) 0.4383(7) 0.0534(20) 0.382 Uiso 1 calc R . 
Cl1 Cl 0.6497(4) -0.06787(13) -0.2780(2) 0.1397(15) Uani 1 d . . 
Cl2 Cl 0.4865(11) -0.0020(2) -0.3901(3) 0.321(6) Uani 1 d . . 
C43 C 0.5684(14) -0.0096(6) -0.2966(9) 0.149(6) Uani 1 d . . 
H43A H 0.5117(14) -0.0069(6) -0.2603(9) 0.178 Uiso 1 calc R . 
H43B H 0.6302(14) 0.0176(6) -0.2827(9) 0.178 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 
Pd 0.0256(2) 0.0244(2) 0.0229(2) -0.00209(13) 0.00952(14) -0.00185(15) 
Fe 0.0264(4) 0.0275(4) 0.0229(3) -0.0015(3) 0.0083(3) -0.0027(3) 
P2 0.0229(6) 0.0266(6) 0.0216(6) -0.0009(5) 0.0073(5) 0.0000(5) 
P1 0.0257(6) 0.0245(6) 0.0239(6) -0.0010(5) 0.0065(5) -0.0009(5) 
Si 0.0370(8) 0.0325(7) 0.0238(7) -0.0035(5) 0.0135(6) -0.0038(6) 
N1 0.033(2) 0.029(2) 0.019(2) -0.004(2) 0.009(2) -0.006(2) 
N2 0.053(3) 0.068(4) 0.027(3) -0.003(2) 0.005(2) -0.016(3) 
O1 0.059(3) 0.056(3) 0.062(3) 0.003(2) 0.025(2) -0.025(2) 
O2 0.034(2) 0.051(2) 0.047(2) -0.007(2) 0.001(2) 0.005(2) 
O3 0.031(2) 0.046(2) 0.042(2) 0.006(2) 0.007(2) 0.008(2) 
O4 0.067(3) 0.038(2) 0.023(2) -0.001(2) 0.009(2) -0.005(2) 
O5 0.045(2) 0.046(2) 0.040(2) -0.003(2) 0.026(2) -0.002(2) 
O6 0.041(2) 0.034(2) 0.021(2) -0.0078(14) 0.0146(15) -0.005(2) 
O7 0.047(2) 0.035(2) 0.032(2) -0.006(2) 0.016(2) -0.003(2) 
O8 0.036(2) 0.037(2) 0.032(2) 0.001(2) 0.012(2) -0.002(2) 
O9 0.057(3) 0.052(3) 0.054(3) -0.005(2) 0.025(2) -0.020(2) 
O10 0.041(2) 0.055(3) 0.068(3) 0.016(2) 0.025(2) 0.006(2) 
C1 0.044(3) 0.042(3) 0.032(3) -0.001(2) 0.009(2) -0.003(3) 
C2 0.035(3) 0.039(3) 0.031(3) -0.007(2) 0.013(2) -0.005(2) 
C3 0.032(3) 0.036(3) 0.030(3) -0.007(2) 0.016(2) -0.004(2) 
C4 0.140(9) 0.050(4) 0.047(4) 0.003(3) -0.008(5) -0.026(5) 
C5 0.046(4) 0.064(4) 0.043(3) 0.005(3) 0.021(3) 0.007(3) 
C6 0.053(4) 0.036(3) 0.034(3) -0.011(2) 0.022(3) -0.007(3) 
C7 0.031(3) 0.025(2) 0.028(2) -0.001(2) 0.009(2) -0.001(2) 
C8 0.041(3) 0.027(3) 0.033(3) 0.002(2) 0.012(2) 0.001(2) 
C9 0.032(3) 0.029(2) 0.031(3) 0.003(2) 0.011(2) -0.003(2) 
C10 0.035(3) 0.035(3) 0.023(2) -0.002(2) 0.006(2) -0.006(2) 
C11 0.046(3) 0.030(3) 0.037(3) 0.003(2) 0.010(2) -0.006(2) 
C12 0.044(3) 0.027(3) 0.033(3) 0.003(2) 0.012(2) 0.004(2) 
C13 0.034(3) 0.047(3) 0.036(3) 0.006(2) 0.013(2) -0.006(3) 
C14 0.059(4) 0.051(4) 0.058(4) 0.012(3) 0.034(3) 0.012(3) 
C15 0.043(3) 0.035(3) 0.044(3) -0.002(2) 0.010(3) 0.007(3) 
C16 0.050(4) 0.051(4) 0.068(5) 0.014(3) 0.008(3) 0.012(3) 
C17 0.040(3) 0.042(3) 0.031(3) -0.001(2) 0.011(2) -0.014(3) 
C18 0.029(3) 0.025(2) 0.025(2) 0.000(2) 0.008(2) 0.002(2) 
C19 0.036(3) 0.031(3) 0.037(3) 0.002(2) 0.009(2) -0.003(2) 
C20 0.032(3) 0.046(3) 0.032(3) 0.004(2) 0.001(2) -0.001(2) 
C21 0.030(3) 0.045(3) 0.036(3) -0.002(2) -0.002(2) -0.009(2) 
C22 0.044(3) 0.045(3) 0.035(3) 0.004(2) 0.009(2) -0.013(3) 
C23 0.037(3) 0.036(3) 0.036(3) 0.003(2) 0.002(2) -0.007(2) 
C24 0.027(3) 0.028(2) 0.038(3) -0.007(2) 0.003(2) -0.002(2) 
C25 0.040(3) 0.031(3) 0.047(3) 0.003(2) 0.006(3) -0.002(2) 
C26 0.044(4) 0.034(3) 0.071(4) 0.009(3) -0.003(3) 0.006(3) 
C27 0.041(4) 0.040(4) 0.090(6) -0.015(4) -0.005(4) 0.011(3) 
C28 0.051(4) 0.069(5) 0.076(5) -0.023(4) 0.013(4) 0.019(4) 
C29 0.045(4) 0.049(4) 0.048(3) -0.004(3) 0.014(3) 0.012(3) 
C30 0.029(3) 0.032(2) 0.021(2) 0.000(2) 0.009(2) 0.000(2) 
C31 0.030(3) 0.034(3) 0.031(3) 0.002(2) 0.010(2) 0.001(2) 
C32 0.040(3) 0.040(3) 0.031(3) 0.007(2) 0.017(2) 0.002(2) 
C33 0.047(3) 0.043(3) 0.029(3) 0.009(2) 0.009(2) 0.007(3) 
C34 0.032(3) 0.041(3) 0.039(3) 0.005(2) 0.004(2) 0.003(2) 
C35 0.029(3) 0.035(3) 0.033(3) 0.003(2) 0.008(2) -0.004(2) 
C36 0.029(3) 0.027(2) 0.026(2) 0.000(2) 0.008(2) -0.001(2) 
C37 0.031(3) 0.043(3) 0.034(3) -0.001(2) 0.011(2) 0.000(2) 
C38 0.037(3) 0.041(3) 0.053(4) -0.002(3) 0.025(3) 0.005(3) 
C39 0.027(3) 0.035(3) 0.064(4) 0.003(3) 0.016(3) 0.003(2) 
C40 0.028(3) 0.040(3) 0.046(3) 0.007(2) 0.003(2) 0.003(2) 
C41 0.031(3) 0.033(3) 0.035(3) -0.001(2) 0.011(2) -0.001(2) 
Cl3 0.151(4) 0.326(9) 0.189(5) -0.067(6) -0.023(4) 0.021(5) 
Cl4 0.347(13) 0.208(7) 0.433(15) -0.121(9) -0.030(10) 0.005(8) 
C42 0.142(16) 0.206(16) 0.632(45) -0.267(23) 0.143(22) -0.060(13) 
Cl1 0.185(4) 0.110(2) 0.096(2) -0.034(2) -0.016(2) 0.012(2) 
Cl2 0.716(17) 0.105(3) 0.114(3) -0.015(2) 0.051(6) 0.141(6) 
C43 0.134(11) 0.166(13) 0.145(12) -0.114(11) 0.035(9) 0.008(10) 
 
_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 C7 2.118(5) . ? 
Pd P2 2.1703(13) . ? 
Pd O6 2.240(3) . ? 
Pd C3 2.640(5) . ? 
Pd Fe 2.6600(9) . ? 
Pd Si 3.015(2) . ? 
Fe C1 1.759(6) . ? 
Fe C3 1.765(6) . ? 
Fe C2 1.770(6) . ? 
Fe P1 2.1903(14) . ? 
Fe Si 2.263(2) . ? 
P2 N1 1.685(4) . ? 
P2 C30 1.810(5) . ? 
P2 C36 1.822(5) . ? 
P1 N1 1.694(4) . ? 
P1 C24 1.822(5) . ? 
P1 C18 1.832(5) . ? 
Si O5 1.644(4) . ? 
Si O4 1.646(4) . ? 
Si O6 1.685(4) . ? 
N2 C17 1.138(7) . ? 
O1 C1 1.162(7) . ? 
O2 C2 1.160(7) . ? 
O3 C3 1.168(7) . ? 
O4 C4 1.387(9) . ? 
O5 C5 1.413(8) . ? 
O6 C6 1.432(6) . ? 
O7 C9 1.430(6) . ? 
O7 C12 1.454(6) . ? 
O8 C13 1.365(7) . ? 
O8 C10 1.435(6) . ? 
O9 C13 1.191(7) . ? 
O10 C15 1.215(7) . ? 
C7 C9 1.523(7) . ? 
C7 C8 1.555(7) . ? 
C8 C15 1.528(8) . ? 
C8 C12 1.540(8) . ? 
C9 C10 1.561(7) . ? 
C10 C17 1.480(7) . ? 
C10 C11 1.556(8) . ? 
C11 C12 1.539(8) . ? 
C13 C14 1.481(9) . ? 
C15 C16 1.514(8) . ? 
C18 C19 1.383(7) . ? 
C18 C23 1.391(7) . ? 
C19 C20 1.392(8) . ? 
C20 C21 1.371(8) . ? 
C21 C22 1.392(8) . ? 
C22 C23 1.385(8) . ? 
C24 C25 1.385(8) . ? 
C24 C29 1.404(8) . ? 
C25 C26 1.388(9) . ? 
C26 C27 1.363(11) . ? 
C27 C28 1.381(12) . ? 
C28 C29 1.382(10) . ? 
C30 C35 1.394(7) . ? 
C30 C31 1.399(7) . ? 
C31 C32 1.390(7) . ? 
C32 C33 1.387(8) . ? 
C33 C34 1.374(8) . ? 
C34 C35 1.388(8) . ? 
C36 C41 1.390(7) . ? 
C36 C37 1.399(7) . ? 
C37 C38 1.382(8) . ? 
C38 C39 1.393(9) . ? 
C39 C40 1.383(9) . ? 
C40 C41 1.393(8) . ? 
Cl3 C42 1.89(2) . ? 
Cl4 C42 1.61(2) . ? 
Cl1 C43 1.80(2) . ? 
Cl2 C43 1.64(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 
C7 Pd P2 84.69(14) . . ? 
C7 Pd O6 102.6(2) . . ? 
P2 Pd O6 169.40(10) . . ? 
C7 Pd C3 141.9(2) . . ? 
P2 Pd C3 89.32(11) . . ? 
O6 Pd C3 89.43(14) . . ? 
C7 Pd Fe 177.26(14) . . ? 
P2 Pd Fe 92.81(4) . . ? 
O6 Pd Fe 79.68(9) . . ? 
C3 Pd Fe 38.90(12) . . ? 
C7 Pd Si 135.95(14) . . ? 
P2 Pd Si 139.22(5) . . ? 
O6 Pd Si 33.47(10) . . ? 
C3 Pd Si 61.41(12) . . ? 
Fe Pd Si 46.48(3) . . ? 
C1 Fe C3 103.5(3) . . ? 
C1 Fe C2 109.8(3) . . ? 
C3 Fe C2 146.1(3) . . ? 
C1 Fe P1 100.8(2) . . ? 
C3 Fe P1 87.3(2) . . ? 
C2 Fe P1 92.8(2) . . ? 
C1 Fe Si 89.5(2) . . ? 
C3 Fe Si 91.5(2) . . ? 
C2 Fe Si 82.4(2) . . ? 
P1 Fe Si 169.58(6) . . ? 
C1 Fe Pd 162.8(2) . . ? 
C3 Fe Pd 69.9(2) . . ? 
C2 Fe Pd 76.3(2) . . ? 
P1 Fe Pd 94.83(4) . . ? 
Si Fe Pd 75.05(4) . . ? 
N1 P2 C30 102.2(2) . . ? 
N1 P2 C36 105.6(2) . . ? 
C30 P2 C36 107.1(2) . . ? 
N1 P2 Pd 113.55(15) . . ? 
C30 P2 Pd 113.2(2) . . ? 
C36 P2 Pd 114.2(2) . . ? 
N1 P1 C24 105.8(2) . . ? 
N1 P1 C18 102.3(2) . . ? 
C24 P1 C18 101.6(2) . . ? 
N1 P1 Fe 110.91(15) . . ? 
C24 P1 Fe 118.2(2) . . ? 
C18 P1 Fe 116.3(2) . . ? 
O5 Si O4 102.2(2) . . ? 
O5 Si O6 106.1(2) . . ? 
O4 Si O6 102.9(2) . . ? 
O5 Si Fe 121.2(2) . . ? 
O4 Si Fe 117.5(2) . . ? 
O6 Si Fe 105.18(13) . . ? 
O5 Si Pd 124.1(2) . . ? 
O4 Si Pd 128.5(2) . . ? 
O6 Si Pd 47.14(11) . . ? 
Fe Si Pd 58.47(4) . . ? 
P2 N1 P1 121.7(2) . . ? 
C4 O4 Si 127.5(5) . . ? 
C5 O5 Si 124.4(4) . . ? 
C6 O6 Si 121.3(3) . . ? 
C6 O6 Pd 136.3(3) . . ? 
Si O6 Pd 99.4(2) . . ? 
C9 O7 C12 96.9(4) . . ? 
C13 O8 C10 117.2(4) . . ? 
O1 C1 Fe 177.6(6) . . ? 
O2 C2 Fe 178.6(5) . . ? 
O3 C3 Fe 173.8(5) . . ? 
O3 C3 Pd 113.8(4) . . ? 
Fe C3 Pd 71.2(2) . . ? 
C9 C7 C8 101.8(4) . . ? 
C9 C7 Pd 112.2(3) . . ? 
C8 C7 Pd 116.1(3) . . ? 
C15 C8 C12 109.1(4) . . ? 
C15 C8 C7 117.9(4) . . ? 
C12 C8 C7 100.3(4) . . ? 
O7 C9 C7 105.7(4) . . ? 
O7 C9 C10 99.2(4) . . ? 
C7 C9 C10 108.3(4) . . ? 
O8 C10 C17 110.7(5) . . ? 
O8 C10 C11 115.9(4) . . ? 
C17 C10 C11 110.9(4) . . ? 
O8 C10 C9 109.4(4) . . ? 
C17 C10 C9 108.8(4) . . ? 
C11 C10 C9 100.6(4) . . ? 
C12 C11 C10 101.4(4) . . ? 
O7 C12 C11 102.5(4) . . ? 
O7 C12 C8 101.5(4) . . ? 
C11 C12 C8 110.1(4) . . ? 
O9 C13 O8 122.0(6) . . ? 
O9 C13 C14 127.0(5) . . ? 
O8 C13 C14 110.9(5) . . ? 
O10 C15 C16 120.6(6) . . ? 
O10 C15 C8 122.9(5) . . ? 
C16 C15 C8 116.5(5) . . ? 
N2 C17 C10 175.9(6) . . ? 
C19 C18 C23 118.5(5) . . ? 
C19 C18 P1 123.3(4) . . ? 
C23 C18 P1 118.1(4) . . ? 
C18 C19 C20 120.3(5) . . ? 
C21 C20 C19 120.4(5) . . ? 
C20 C21 C22 120.3(5) . . ? 
C23 C22 C21 118.7(5) . . ? 
C22 C23 C18 121.7(5) . . ? 
C25 C24 C29 118.4(5) . . ? 
C25 C24 P1 119.2(4) . . ? 
C29 C24 P1 122.4(4) . . ? 
C26 C25 C24 120.8(6) . . ? 
C27 C26 C25 120.8(7) . . ? 
C26 C27 C28 119.1(6) . . ? 
C27 C28 C29 121.4(7) . . ? 
C28 C29 C24 119.5(7) . . ? 
C35 C30 C31 118.4(5) . . ? 
C35 C30 P2 117.7(4) . . ? 
C31 C30 P2 123.4(4) . . ? 
C32 C31 C30 120.3(5) . . ? 
C33 C32 C31 120.3(5) . . ? 
C34 C33 C32 120.0(5) . . ? 
C33 C34 C35 120.1(5) . . ? 
C34 C35 C30 121.0(5) . . ? 
C41 C36 C37 119.3(5) . . ? 
C41 C36 P2 120.1(4) . . ? 
C37 C36 P2 120.4(4) . . ? 
C38 C37 C36 120.1(5) . . ? 
C37 C38 C39 120.7(5) . . ? 
C40 C39 C38 119.2(5) . . ? 
C39 C40 C41 120.6(5) . . ? 
C36 C41 C40 120.1(5) . . ? 
Cl4 C42 Cl3 102.6(16) . . ? 
Cl2 C43 Cl1 114.2(6) . . ? 
 
_refine_diff_density_max    2.376 
_refine_diff_density_min   -1.469 
_refine_diff_density_rms    0.135