# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1713
 
data_rv0001 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C24 H52 Br2 O2 P2 Pd2' 
_chemical_formula_weight          807.22 
_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'   0.0181   0.0091 
 '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' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.2955   0.4335 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.6763   1.2805 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pd'  'Pd'   0.1215   3.9337 
 '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)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    15.6676(13) 
_cell_length_b                    14.1868(8) 
_cell_length_c                    15.0990(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  113.440(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3079.1(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     21 
_cell_measurement_theta_min       11.10 
_cell_measurement_theta_max       37.11 
  
_exptl_crystal_description        'platy rhombs' 
_exptl_crystal_colour             'Pale orange' 
_exptl_crystal_size_max           .37 
_exptl_crystal_size_mid           .23 
_exptl_crystal_size_min           .05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.741 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1616 
_exptl_absorpt_coefficient_mu     13.583 
_exptl_absorpt_correction_type    integration 
_exptl_absorpt_correction_T_min   0.0628 
_exptl_absorpt_correction_T_max   0.4582 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4769 
_diffrn_reflns_av_R_equivalents   0.0304 
_diffrn_reflns_av_sigmaI/netI     0.0463 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -1 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.07 
_diffrn_reflns_theta_max          60.00 
_reflns_number_total              4568 
_reflns_number_observed           3890 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 173 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^)+(0.0571P)^2^+5.3423P] 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      SHELXL 
_refine_ls_extinction_coef        0.00003(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4395 
_refine_ls_number_parameters      290 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0530 
_refine_ls_R_factor_obs           0.0432 
_refine_ls_wR_factor_all          0.1100 
_refine_ls_wR_factor_obs          0.1028 
_refine_ls_goodness_of_fit_all    1.039 
_refine_ls_goodness_of_fit_obs    1.067 
_refine_ls_restrained_S_all       1.050 
_refine_ls_restrained_S_obs       1.067 
_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 
Pd1 Pd 0.70159(3) 0.31140(3) 0.41739(3) 0.02627(14) Uani 1 d . . 
Pd2 Pd 0.83641(3) 0.45001(3) 0.53415(3) 0.02843(15) Uani 1 d . . 
Br1 Br 0.53790(5) 0.33650(6) 0.31923(6) 0.0456(2) Uani 1 d . . 
Br2 Br 0.94734(7) 0.43182(6) 0.69885(6) 0.0590(3) Uani 1 d . . 
P1 P 0.70004(11) 0.16691(11) 0.47418(11) 0.0284(3) Uani 1 d . . 
P2 P 0.80244(11) 0.60209(10) 0.53495(11) 0.0273(3) Uani 1 d . . 
O1 O 0.8394(3) 0.3073(3) 0.4926(3) 0.0341(10) Uani 1 d . . 
O2 O 0.7454(3) 0.4479(3) 0.3951(3) 0.0346(10) Uani 1 d . . 
C1 C 0.8790(5) 0.2293(5) 0.5532(5) 0.038(2) Uani 1 d . . 
H1A H 0.8768(5) 0.2400(5) 0.6157(5) 0.045 Uiso 1 calc R . 
H1B H 0.9438(5) 0.2231(5) 0.5629(5) 0.045 Uiso 1 calc R . 
C2 C 0.8274(5) 0.1380(5) 0.5099(5) 0.037(2) Uani 1 d . . 
C3 C 0.6890(6) 0.5281(5) 0.3604(5) 0.040(2) Uani 1 d . . 
H3A H 0.6376(6) 0.5259(5) 0.3808(5) 0.048 Uiso 1 calc R . 
H3B H 0.6634(6) 0.5282(5) 0.2904(5) 0.048 Uiso 1 calc R . 
C4 C 0.7464(5) 0.6204(5) 0.3993(5) 0.038(2) Uani 1 d . . 
C5 C 0.8663(6) 0.0595(6) 0.5863(7) 0.055(2) Uani 1 d . . 
H5A H 0.8349(6) 0.0013(6) 0.5608(7) 0.083 Uiso 1 calc R . 
H5B H 0.8564(6) 0.0763(6) 0.6431(7) 0.083 Uiso 1 calc R . 
H5C H 0.9317(6) 0.0522(6) 0.6026(7) 0.083 Uiso 1 calc R . 
C6 C 0.8483(6) 0.1147(6) 0.4215(7) 0.053(2) Uani 1 d . . 
H6A H 0.8169(6) 0.0576(6) 0.3923(7) 0.080 Uiso 1 calc R . 
H6B H 0.9142(6) 0.1067(6) 0.4411(7) 0.080 Uiso 1 calc R . 
H6C H 0.8270(6) 0.1654(6) 0.3757(7) 0.080 Uiso 1 calc R . 
C7 C 0.6788(7) 0.7044(6) 0.3633(6) 0.057(2) Uani 1 d . . 
H7A H 0.6337(7) 0.7015(6) 0.3914(6) 0.086 Uiso 1 calc R . 
H7B H 0.6477(7) 0.7017(6) 0.2942(6) 0.086 Uiso 1 calc R . 
H7C H 0.7131(7) 0.7623(6) 0.3817(6) 0.086 Uiso 1 calc R . 
C8 C 0.8186(8) 0.6228(6) 0.3563(6) 0.060(2) Uani 1 d . . 
H8A H 0.8599(8) 0.5700(6) 0.3796(6) 0.090 Uiso 1 calc R . 
H8B H 0.8536(8) 0.6803(6) 0.3747(6) 0.090 Uiso 1 calc R . 
H8C H 0.7883(8) 0.6197(6) 0.2872(6) 0.090 Uiso 1 calc R . 
C9 C 0.6703(6) 0.1753(6) 0.5838(6) 0.049(2) Uani 1 d . . 
C10 C 0.6245(5) 0.0747(5) 0.3868(5) 0.041(2) Uani 1 d . . 
C11 C 0.7145(6) 0.6224(6) 0.5904(6) 0.047(2) Uani 1 d . . 
C12 C 0.9051(5) 0.6853(5) 0.5885(6) 0.047(2) Uani 1 d . . 
C13 C 0.5790(7) 0.2293(8) 0.5582(6) 0.064(3) Uani 1 d . . 
H13A H 0.5299(7) 0.1967(8) 0.5077(6) 0.095 Uiso 1 calc R . 
H13B H 0.5854(7) 0.2916(8) 0.5366(6) 0.095 Uiso 1 calc R . 
H13C H 0.5645(7) 0.2336(8) 0.6141(6) 0.095 Uiso 1 calc R . 
C14 C 0.7432(7) 0.2326(7) 0.6640(6) 0.059(2) Uani 1 d . . 
H14A H 0.8027(7) 0.2023(7) 0.6836(6) 0.089 Uiso 1 calc R . 
H14B H 0.7260(7) 0.2368(7) 0.7182(6) 0.089 Uiso 1 calc R . 
H14C H 0.7469(7) 0.2948(7) 0.6407(6) 0.089 Uiso 1 calc R . 
C15 C 0.6629(8) 0.0776(8) 0.6258(7) 0.071(3) Uani 1 d . . 
H15A H 0.6174(8) 0.0401(8) 0.5767(7) 0.107 Uiso 1 calc R . 
H15B H 0.6445(8) 0.0856(8) 0.6789(7) 0.107 Uiso 1 calc R . 
H15C H 0.7222(8) 0.0466(8) 0.6480(7) 0.107 Uiso 1 calc R . 
C16 C 0.6607(7) -0.0259(6) 0.4159(7) 0.060(2) Uani 1 d . . 
H16A H 0.7240(7) -0.0299(6) 0.4222(7) 0.090 Uiso 1 calc R . 
H16B H 0.6231(7) -0.0693(6) 0.3673(7) 0.090 Uiso 1 calc R . 
H16C H 0.6576(7) -0.0414(6) 0.4764(7) 0.090 Uiso 1 calc R . 
C17 C 0.6224(6) 0.0965(6) 0.2861(6) 0.051(2) Uani 1 d . . 
H17A H 0.6844(6) 0.0932(6) 0.2882(6) 0.076 Uiso 1 calc R . 
H17B H 0.5978(6) 0.1586(6) 0.2667(6) 0.076 Uiso 1 calc R . 
H17C H 0.5838(6) 0.0512(6) 0.2405(6) 0.076 Uiso 1 calc R . 
C18 C 0.5235(6) 0.0815(7) 0.3765(7) 0.061(2) Uani 1 d . . 
H18A H 0.5011(6) 0.1445(7) 0.3583(7) 0.092 Uiso 1 calc R . 
H18B H 0.5203(6) 0.0660(7) 0.4370(7) 0.092 Uiso 1 calc R . 
H18C H 0.4858(6) 0.0381(7) 0.3279(7) 0.092 Uiso 1 calc R . 
C19 C 0.6901(7) 0.7269(7) 0.5966(7) 0.060(2) Uani 1 d . . 
H19A H 0.7460(7) 0.7615(7) 0.6322(7) 0.090 Uiso 1 calc R . 
H19B H 0.6483(7) 0.7317(7) 0.6286(7) 0.090 Uiso 1 calc R . 
H19C H 0.6610(7) 0.7525(7) 0.5326(7) 0.090 Uiso 1 calc R . 
C20 C 0.6249(7) 0.5683(8) 0.5335(8) 0.066(3) Uani 1 d . . 
H20A H 0.6393(7) 0.5031(8) 0.5293(8) 0.099 Uiso 1 calc R . 
H20B H 0.5959(7) 0.5943(8) 0.4697(8) 0.099 Uiso 1 calc R . 
H20C H 0.5833(7) 0.5735(8) 0.5658(8) 0.099 Uiso 1 calc R . 
C21 C 0.7536(9) 0.5779(8) 0.6933(7) 0.072(3) Uani 1 d . . 
H21A H 0.8104(9) 0.6092(8) 0.7328(7) 0.108 Uiso 1 calc R . 
H21B H 0.7656(9) 0.5121(8) 0.6888(7) 0.108 Uiso 1 calc R . 
H21C H 0.7089(9) 0.5851(8) 0.7216(7) 0.108 Uiso 1 calc R . 
C22 C 0.8825(7) 0.7848(6) 0.5451(9) 0.067(3) Uani 1 d . . 
H22A H 0.8309(7) 0.8100(6) 0.5563(9) 0.101 Uiso 1 calc R . 
H22B H 0.8669(7) 0.7817(6) 0.4769(9) 0.101 Uiso 1 calc R . 
H22C H 0.9358(7) 0.8248(6) 0.5749(9) 0.101 Uiso 1 calc R . 
C23 C 0.9348(8) 0.6940(7) 0.6989(7) 0.075(3) Uani 1 d . . 
H23A H 0.8846(8) 0.7205(7) 0.7120(7) 0.112 Uiso 1 calc R . 
H23B H 0.9883(8) 0.7341(7) 0.7253(7) 0.112 Uiso 1 calc R . 
H23C H 0.9497(8) 0.6326(7) 0.7279(7) 0.112 Uiso 1 calc R . 
C24 C 0.9864(6) 0.6432(7) 0.5722(9) 0.075(3) Uani 1 d . . 
H24A H 0.9992(6) 0.5812(7) 0.5998(9) 0.112 Uiso 1 calc R . 
H24B H 1.0403(6) 0.6823(7) 0.6022(9) 0.112 Uiso 1 calc R . 
H24C H 0.9714(6) 0.6393(7) 0.5041(9) 0.112 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 
Pd1 0.0287(2) 0.0242(2) 0.0231(2) 0.0002(2) 0.0074(2) -0.0002(2) 
Pd2 0.0284(2) 0.0221(2) 0.0283(3) 0.0019(2) 0.0044(2) -0.0009(2) 
Br1 0.0323(4) 0.0482(4) 0.0450(4) 0.0034(3) 0.0033(3) 0.0035(3) 
Br2 0.0624(5) 0.0370(4) 0.0423(4) 0.0034(3) -0.0167(4) 0.0003(4) 
P1 0.0321(8) 0.0256(7) 0.0251(7) 0.0004(6) 0.0090(6) -0.0055(6) 
P2 0.0306(8) 0.0213(7) 0.0255(7) -0.0014(6) 0.0064(6) -0.0029(6) 
O1 0.032(2) 0.027(2) 0.037(2) 0.003(2) 0.008(2) 0.003(2) 
O2 0.042(3) 0.025(2) 0.032(2) 0.000(2) 0.010(2) 0.001(2) 
C1 0.032(3) 0.026(3) 0.045(4) 0.005(3) 0.005(3) 0.003(3) 
C2 0.034(3) 0.027(3) 0.040(4) -0.002(3) 0.006(3) 0.001(3) 
C3 0.053(4) 0.030(3) 0.029(3) 0.001(3) 0.007(3) 0.006(3) 
C4 0.053(4) 0.029(3) 0.030(3) 0.006(3) 0.014(3) -0.003(3) 
C5 0.047(4) 0.034(4) 0.064(5) 0.009(4) 0.000(4) 0.003(3) 
C6 0.051(5) 0.043(4) 0.074(6) -0.008(4) 0.033(4) 0.003(4) 
C7 0.085(6) 0.036(4) 0.031(4) 0.006(3) 0.002(4) 0.011(4) 
C8 0.095(7) 0.046(4) 0.050(5) 0.007(4) 0.041(5) -0.006(5) 
C9 0.058(5) 0.054(5) 0.042(4) 0.007(4) 0.028(4) -0.008(4) 
C10 0.047(4) 0.035(4) 0.035(4) -0.002(3) 0.008(3) -0.012(3) 
C11 0.055(5) 0.048(4) 0.049(4) -0.001(4) 0.032(4) 0.001(4) 
C12 0.041(4) 0.034(4) 0.055(5) 0.003(3) 0.007(4) -0.011(3) 
C13 0.064(5) 0.092(7) 0.046(5) 0.000(5) 0.034(4) -0.003(5) 
C14 0.080(6) 0.068(6) 0.032(4) -0.006(4) 0.026(4) -0.003(5) 
C15 0.098(8) 0.076(7) 0.041(5) 0.016(5) 0.029(5) -0.026(6) 
C16 0.061(5) 0.034(4) 0.063(5) -0.004(4) 0.002(4) -0.011(4) 
C17 0.060(5) 0.047(4) 0.037(4) -0.018(3) 0.010(4) -0.006(4) 
C18 0.052(5) 0.063(5) 0.054(5) 0.003(4) 0.004(4) -0.030(4) 
C19 0.075(6) 0.057(5) 0.054(5) -0.009(4) 0.032(5) 0.018(5) 
C20 0.057(5) 0.072(6) 0.086(7) -0.008(6) 0.046(5) -0.011(5) 
C21 0.104(8) 0.082(7) 0.047(5) 0.008(5) 0.047(6) 0.004(6) 
C22 0.056(5) 0.025(4) 0.102(8) 0.003(4) 0.011(5) -0.009(4) 
C23 0.081(7) 0.048(5) 0.057(6) -0.012(4) -0.014(5) -0.016(5) 
C24 0.034(4) 0.056(5) 0.122(9) 0.012(6) 0.019(5) -0.014(4) 
  
_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 O1 2.001(5) . ? 
Pd1 O2 2.125(5) . ? 
Pd1 P1 2.226(2) . ? 
Pd1 Br1 2.4242(9) . ? 
Pd1 Pd2 2.9111(6) . ? 
Pd2 O2 2.015(5) . ? 
Pd2 O1 2.126(5) . ? 
Pd2 P2 2.223(2) . ? 
Pd2 Br2 2.4152(9) . ? 
P1 C9 1.893(8) . ? 
P1 C2 1.893(7) . ? 
P1 C10 1.901(7) . ? 
P2 C12 1.897(7) . ? 
P2 C11 1.898(8) . ? 
P2 C4 1.898(7) . ? 
O1 C1 1.413(8) . ? 
O2 C3 1.408(8) . ? 
C1 C2 1.529(9) . ? 
C2 C6 1.532(12) . ? 
C2 C5 1.543(10) . ? 
C3 C4 1.565(10) . ? 
C4 C8 1.512(12) . ? 
C4 C7 1.543(11) . ? 
C9 C14 1.527(12) . ? 
C9 C13 1.531(13) . ? 
C9 C15 1.547(12) . ? 
C10 C18 1.531(12) . ? 
C10 C16 1.533(11) . ? 
C10 C17 1.539(11) . ? 
C11 C20 1.529(13) . ? 
C11 C19 1.544(12) . ? 
C11 C21 1.558(12) . ? 
C12 C24 1.514(14) . ? 
C12 C22 1.538(11) . ? 
C12 C23 1.547(13) . ? 
  
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 
O1 Pd1 O2 76.9(2) . . ? 
O1 Pd1 P1 85.95(14) . . ? 
O2 Pd1 P1 162.49(13) . . ? 
O1 Pd1 Br1 172.52(13) . . ? 
O2 Pd1 Br1 95.69(13) . . ? 
P1 Pd1 Br1 101.53(5) . . ? 
O1 Pd1 Pd2 46.90(13) . . ? 
O2 Pd1 Pd2 43.79(12) . . ? 
P1 Pd1 Pd2 120.35(4) . . ? 
Br1 Pd1 Pd2 127.40(3) . . ? 
O2 Pd2 O1 76.6(2) . . ? 
O2 Pd2 P2 87.05(14) . . ? 
O1 Pd2 P2 163.59(13) . . ? 
O2 Pd2 Br2 172.91(13) . . ? 
O1 Pd2 Br2 96.37(12) . . ? 
P2 Pd2 Br2 100.01(5) . . ? 
O2 Pd2 Pd1 46.88(13) . . ? 
O1 Pd2 Pd1 43.42(12) . . ? 
P2 Pd2 Pd1 122.77(4) . . ? 
Br2 Pd2 Pd1 127.09(3) . . ? 
C9 P1 C2 111.2(4) . . ? 
C9 P1 C10 110.4(4) . . ? 
C2 P1 C10 110.1(3) . . ? 
C9 P1 Pd1 108.9(3) . . ? 
C2 P1 Pd1 97.9(2) . . ? 
C10 P1 Pd1 117.8(2) . . ? 
C12 P2 C11 111.0(4) . . ? 
C12 P2 C4 108.9(4) . . ? 
C11 P2 C4 110.5(4) . . ? 
C12 P2 Pd2 116.2(3) . . ? 
C11 P2 Pd2 111.5(3) . . ? 
C4 P2 Pd2 97.8(2) . . ? 
C1 O1 Pd1 119.1(4) . . ? 
C1 O1 Pd2 127.6(4) . . ? 
Pd1 O1 Pd2 89.7(2) . . ? 
C3 O2 Pd2 117.0(4) . . ? 
C3 O2 Pd1 127.0(5) . . ? 
Pd2 O2 Pd1 89.3(2) . . ? 
O1 C1 C2 111.4(5) . . ? 
C1 C2 C6 107.1(7) . . ? 
C1 C2 C5 107.8(6) . . ? 
C6 C2 C5 109.8(7) . . ? 
C1 C2 P1 104.8(5) . . ? 
C6 C2 P1 111.4(5) . . ? 
C5 C2 P1 115.3(6) . . ? 
O2 C3 C4 110.8(6) . . ? 
C8 C4 C7 110.9(7) . . ? 
C8 C4 C3 105.9(7) . . ? 
C7 C4 C3 107.6(6) . . ? 
C8 C4 P2 111.3(6) . . ? 
C7 C4 P2 116.4(5) . . ? 
C3 C4 P2 103.9(4) . . ? 
C14 C9 C13 105.2(8) . . ? 
C14 C9 C15 107.8(7) . . ? 
C13 C9 C15 109.7(8) . . ? 
C14 C9 P1 111.1(6) . . ? 
C13 C9 P1 109.9(6) . . ? 
C15 C9 P1 112.8(7) . . ? 
C18 C10 C16 109.7(7) . . ? 
C18 C10 C17 105.8(7) . . ? 
C16 C10 C17 109.3(7) . . ? 
C18 C10 P1 111.1(6) . . ? 
C16 C10 P1 112.6(5) . . ? 
C17 C10 P1 108.1(5) . . ? 
C20 C11 C19 108.8(8) . . ? 
C20 C11 C21 105.5(8) . . ? 
C19 C11 C21 109.7(8) . . ? 
C20 C11 P2 109.9(6) . . ? 
C19 C11 P2 114.3(6) . . ? 
C21 C11 P2 108.2(6) . . ? 
C24 C12 C22 111.0(8) . . ? 
C24 C12 C23 107.2(8) . . ? 
C22 C12 C23 107.8(8) . . ? 
C24 C12 P2 108.1(6) . . ? 
C22 C12 P2 112.2(6) . . ? 
C23 C12 P2 110.5(6) . . ? 
  
_refine_diff_density_max    1.459 
_refine_diff_density_min   -0.937 
_refine_diff_density_rms    0.132 
  

 
data_MM9912 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C24 H52 P2 Br2 Pd2'
_chemical_formula_weight          775.22 
_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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 '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)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    7.788(3) 
_cell_length_b                    15.368(5) 
_cell_length_c                    13.557(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.40(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1564.3(8) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     22 
_cell_measurement_theta_min       3.70 
_cell_measurement_theta_max       10.97 
  
_exptl_crystal_description        prisms 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.27 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.646 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              776 
_exptl_absorpt_coefficient_mu     3.816 
_exptl_absorpt_correction_type    Ellipsoidal 
_exptl_absorpt_correction_T_min   0.5817 
_exptl_absorpt_correction_T_max   0.6578 
  
_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 P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         7.29 
_diffrn_reflns_number             2965 
_diffrn_reflns_av_R_equivalents   0.0356 
_diffrn_reflns_av_sigmaI/netI     0.0741 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              2753 
_reflns_number_observed           1796 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 300 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^)+(0.0317P)^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          2453 
_refine_ls_number_parameters      136 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0935 
_refine_ls_R_factor_obs           0.0480 
_refine_ls_wR_factor_all          0.1060 
_refine_ls_wR_factor_obs          0.0889 
_refine_ls_goodness_of_fit_all    0.998 
_refine_ls_goodness_of_fit_obs    1.072 
_refine_ls_restrained_S_all       1.022 
_refine_ls_restrained_S_obs       1.072 
_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 
Pd Pd 1.61595(10) 0.01224(4) 0.89853(5) 0.0417(2) Uani 1 d . . 
Br Br 1.47252(14) 0.11545(5) 1.00534(7) 0.0546(3) Uani 1 d . . 
P P 1.7023(3) 0.09542(12) 0.7871(2) 0.0396(5) Uani 1 d . . 
C1 C 1.8504(12) 0.0029(5) 0.7681(6) 0.051(2) Uani 1 d . . 
C2 C 1.7407(13) -0.0611(5) 0.8121(6) 0.049(2) Uani 1 d . . 
H2A H 1.8170(13) -0.1045(5) 0.8541(6) 0.059 Uiso 1 calc R . 
H2B H 1.6539(13) -0.0905(5) 0.7576(6) 0.059 Uiso 1 calc R . 
C3 C 2.0379(13) 0.0062(6) 0.8417(8) 0.066(2) Uani 1 d . . 
H3A H 2.0293(13) 0.0182(6) 0.9097(8) 0.099 Uiso 1 calc R . 
H3B H 2.1057(13) 0.0513(6) 0.8206(8) 0.099 Uiso 1 calc R . 
H3C H 2.0960(13) -0.0488(6) 0.8409(8) 0.099 Uiso 1 calc R . 
C4 C 1.8729(16) -0.0162(6) 0.6620(8) 0.071(3) Uani 1 d . . 
H4A H 1.9441(16) 0.0286(6) 0.6431(8) 0.107 Uiso 1 calc R . 
H4B H 1.7581(16) -0.0177(6) 0.6133(8) 0.107 Uiso 1 calc R . 
H4C H 1.9307(16) -0.0714(6) 0.6626(8) 0.107 Uiso 1 calc R . 
C5 C 1.8269(13) 0.2012(5) 0.8292(8) 0.055(2) Uani 1 d . . 
C6 C 1.9384(17) 0.1905(7) 0.9394(9) 0.083(3) Uani 1 d . . 
H6A H 2.0203(17) 0.1431(7) 0.9433(9) 0.125 Uiso 1 calc R . 
H6B H 1.8616(17) 0.1785(7) 0.9826(9) 0.125 Uiso 1 calc R . 
H6C H 2.0036(17) 0.2432(7) 0.9616(9) 0.125 Uiso 1 calc R . 
C7 C 1.9505(16) 0.2243(7) 0.7602(10) 0.080(3) Uani 1 d . . 
H7A H 2.0322(16) 0.1773(7) 0.7613(10) 0.121 Uiso 1 calc R . 
H7B H 2.0159(16) 0.2763(7) 0.7853(10) 0.121 Uiso 1 calc R . 
H7C H 1.8799(16) 0.2336(7) 0.6914(10) 0.121 Uiso 1 calc R . 
C8 C 1.6999(17) 0.2761(6) 0.8261(10) 0.083(3) Uani 1 d . . 
H8A H 1.6280(17) 0.2841(6) 0.7572(10) 0.124 Uiso 1 calc R . 
H8B H 1.7666(17) 0.3282(6) 0.8490(10) 0.124 Uiso 1 calc R . 
H8C H 1.6245(17) 0.2636(6) 0.8700(10) 0.124 Uiso 1 calc R . 
C9 C 1.5070(13) 0.1109(6) 0.6688(6) 0.056(2) Uani 1 d . . 
C10 C 1.5653(16) 0.1507(6) 0.5782(7) 0.071(3) Uani 1 d . . 
H10A H 1.6200(16) 0.2063(6) 0.5979(7) 0.107 Uiso 1 calc R . 
H10B H 1.4630(16) 0.1580(6) 0.5209(7) 0.107 Uiso 1 calc R . 
H10C H 1.6491(16) 0.1126(6) 0.5594(7) 0.107 Uiso 1 calc R . 
C11 C 1.3677(14) 0.1699(8) 0.6965(8) 0.074(3) Uani 1 d . . 
H11A H 1.4186(14) 0.2262(8) 0.7162(8) 0.111 Uiso 1 calc R . 
H11B H 1.3308(14) 0.1446(8) 0.7523(8) 0.111 Uiso 1 calc R . 
H11C H 1.2665(14) 0.1757(8) 0.6383(8) 0.111 Uiso 1 calc R . 
C12 C 1.4204(14) 0.0231(7) 0.6383(7) 0.066(2) Uani 1 d . . 
H12A H 1.5045(14) -0.0154(7) 0.6205(7) 0.099 Uiso 1 calc R . 
H12B H 1.3188(14) 0.0301(7) 0.5806(7) 0.099 Uiso 1 calc R . 
H12C H 1.3831(14) -0.0010(7) 0.6946(7) 0.099 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 0.0531(4) 0.0360(3) 0.0379(3) 0.0025(3) 0.0154(2) -0.0038(3) 
Br 0.0792(7) 0.0355(4) 0.0586(5) 0.0007(4) 0.0347(5) -0.0052(4) 
P 0.0519(13) 0.0317(9) 0.0386(11) 0.0033(8) 0.0178(10) 0.0000(9) 
C1 0.059(5) 0.042(4) 0.054(4) 0.007(4) 0.019(4) 0.006(4) 
C2 0.066(6) 0.039(4) 0.044(5) 0.004(3) 0.014(4) 0.002(4) 
C3 0.067(6) 0.054(5) 0.077(6) 0.008(5) 0.018(5) 0.015(5) 
C4 0.106(8) 0.052(5) 0.071(6) 0.006(5) 0.052(6) 0.020(6) 
C5 0.062(6) 0.036(4) 0.076(6) 0.000(4) 0.033(5) -0.006(4) 
C6 0.090(8) 0.067(6) 0.091(8) -0.020(6) 0.021(7) -0.021(6) 
C7 0.084(8) 0.055(5) 0.117(9) -0.001(6) 0.053(7) -0.015(5) 
C8 0.099(9) 0.037(4) 0.117(9) -0.013(5) 0.037(8) -0.002(5) 
C9 0.068(6) 0.059(5) 0.039(4) 0.010(4) 0.013(4) 0.010(5) 
C10 0.111(9) 0.061(5) 0.049(5) 0.018(4) 0.032(6) 0.017(6) 
C11 0.062(7) 0.096(8) 0.064(6) 0.016(6) 0.019(5) 0.024(6) 
C12 0.066(6) 0.075(6) 0.050(5) -0.002(5) 0.003(4) -0.003(5) 
  
_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 2.048(8) . ? 
Pd P 2.215(2) . ? 
Pd Br 2.5497(11) 3_857 ? 
Pd Br 2.5922(12) . ? 
Br Pd 2.5497(11) 3_857 ? 
P C1 1.891(8) . ? 
P C5 1.901(8) . ? 
P C9 1.910(9) . ? 
C1 C4 1.524(12) . ? 
C1 C2 1.525(12) . ? 
C1 C3 1.535(13) . ? 
C5 C8 1.511(13) . ? 
C5 C6 1.52(2) . ? 
C5 C7 1.552(13) . ? 
C9 C12 1.517(13) . ? 
C9 C11 1.535(13) . ? 
C9 C10 1.544(12) . ? 
  
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 P 69.6(2) . . ? 
C2 Pd Br 95.9(2) . 3_857 ? 
P Pd Br 164.76(6) . 3_857 ? 
C2 Pd Br 175.5(2) . . ? 
P Pd Br 106.36(6) . . ? 
Br Pd Br 88.30(4) 3_857 . ? 
Pd Br Pd 91.70(4) 3_857 . ? 
C1 P C5 113.7(4) . . ? 
C1 P C9 111.0(4) . . ? 
C5 P C9 112.0(4) . . ? 
C1 P Pd 88.0(3) . . ? 
C5 P Pd 120.8(3) . . ? 
C9 P Pd 109.1(3) . . ? 
C4 C1 C2 117.5(8) . . ? 
C4 C1 C3 107.0(8) . . ? 
C2 C1 C3 107.6(7) . . ? 
C4 C1 P 120.1(6) . . ? 
C2 C1 P 90.4(5) . . ? 
C3 C1 P 113.3(6) . . ? 
C1 C2 Pd 105.6(5) . . ? 
C8 C5 C6 107.9(9) . . ? 
C8 C5 C7 108.3(8) . . ? 
C6 C5 C7 109.4(9) . . ? 
C8 C5 P 111.4(7) . . ? 
C6 C5 P 108.4(6) . . ? 
C7 C5 P 111.3(7) . . ? 
C12 C9 C11 107.4(9) . . ? 
C12 C9 C10 109.8(8) . . ? 
C11 C9 C10 109.7(7) . . ? 
C12 C9 P 108.4(6) . . ? 
C11 C9 P 109.0(6) . . ? 
C10 C9 P 112.4(7) . . ? 
  
_refine_diff_density_max    0.709 
_refine_diff_density_min   -0.392 
_refine_diff_density_rms    0.108