 
data_2005src0655sq

_exptl_special_details
;
 SQUEEZE was used as there was some highly disordered solvent
 which could not be suitably modelled. There are two molecules
 of water in the asymmetric unit for which it was not possible
 to locate the hydrogen atoms.
;


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. A. Dervisi
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C116 H100 Cl6 O2 P4 Pd5 S4'
_chemical_formula_weight          2522.78
_chemical_absolute_configuration  unk
 
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'
 'S'  'S'   0.1246   0.1234
 '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'
 'Pd'  'Pd'  -0.9988   1.0072
 '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'
 
_symmetry_cell_setting            Tetragonal
_symmetry_space_group_name_H-M    P4
_symmetry_space_group_name_hall   'P 4'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 
_cell_length_a                    32.315(6)
_cell_length_b                    32.315(6)
_cell_length_c                    15.243(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      15918(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.053
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              5072
_exptl_absorpt_coefficient_mu     0.781
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8109
_exptl_absorpt_correction_T_max   0.8721
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             81894
_diffrn_reflns_av_R_equivalents   0.0611
_diffrn_reflns_av_sigmaI/netI     0.0953
_diffrn_reflns_limit_h_min        -41
_diffrn_reflns_limit_h_max        33
_diffrn_reflns_limit_k_min        -41
_diffrn_reflns_limit_k_max        41
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          27.48
_reflns_number_total              30756
_reflns_number_gt                 23239
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.1554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0312(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.31(3)
_refine_ls_number_reflns          30756
_refine_ls_number_parameters      1236
_refine_ls_number_restraints      541
_refine_ls_R_factor_all           0.1089
_refine_ls_R_factor_gt            0.0917
_refine_ls_wR_factor_ref          0.2357
_refine_ls_wR_factor_gt           0.2249
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.051
_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
Cl1 Cl 0.26502(10) 0.10769(9) 1.59856(19) 0.0619(7) Uani 1 1 d . . .
Cl2 Cl 0.16473(9) 0.11992(9) 1.57218(17) 0.0610(6) Uani 1 1 d . . .
Cl3 Cl 0.29375(10) 0.22748(11) 1.29870(19) 0.0701(8) Uani 1 1 d . . .
Cl4 Cl 0.17457(9) 0.30471(10) 1.27970(17) 0.0645(7) Uani 1 1 d . . .
Cl5 Cl 0.31754(9) 0.40303(8) 1.00975(16) 0.0560(6) Uani 1 1 d . . .
Cl6 Cl 0.21847(10) 0.42610(9) 0.98616(19) 0.0640(7) Uani 1 1 d . . .
Pd1 Pd 0.22228(2) 0.13624(2) 1.49189(5) 0.0471(2) Uani 1 1 d . . .
Pd2 Pd 0.15669(2) 0.22068(2) 1.43223(5) 0.04208(18) Uani 1 1 d . . .
Pd3 Pd 0.23396(2) 0.26589(2) 1.28974(5) 0.0469(2) Uani 1 1 d . . .
Pd4 Pd 0.31594(2) 0.30196(2) 1.14994(4) 0.04147(18) Uani 1 1 d . . .
Pd5 Pd 0.25918(2) 0.39280(2) 1.09177(5) 0.0477(2) Uani 1 1 d . . .
O1 O 0.2768(3) 0.1510(4) 1.4263(7) 0.085(3) Uani 1 1 d . . .
O2 O 0.2038(3) 0.3838(3) 1.1604(8) 0.083(3) Uani 1 1 d . . .
C1 C 0.1464(3) 0.1277(3) 1.3299(6) 0.053(2) Uani 1 1 d D . .
C2 C 0.1405(4) 0.1371(3) 1.2309(5) 0.055(3) Uani 1 1 d D . .
H2A H 0.1576 0.1612 1.2142 0.066 Uiso 1 1 calc R . .
H2B H 0.1112 0.1440 1.2192 0.066 Uiso 1 1 calc R . .
C3 C 0.1535(3) 0.0982(3) 1.1744(6) 0.050(2) Uani 1 1 d D . .
H3 H 0.1505 0.1032 1.1100 0.060 Uiso 1 1 calc R . .
C4 C 0.1263(3) 0.0625(3) 1.2069(7) 0.058(3) Uani 1 1 d D . .
C5 C 0.1016(3) 0.0396(3) 1.1539(8) 0.066(3) Uani 1 1 d D . .
H5 H 0.0996 0.0449 1.0927 0.079 Uiso 1 1 calc R . .
C6 C 0.0794(4) 0.0080(4) 1.1933(9) 0.079(4) Uani 1 1 d D . .
H6 H 0.0620 -0.0090 1.1582 0.095 Uiso 1 1 calc R . .
C7 C 0.0818(3) 0.0005(3) 1.2846(8) 0.063(3) Uani 1 1 d D . .
H7 H 0.0656 -0.0206 1.3111 0.075 Uiso 1 1 calc R . .
C8 C 0.1082(3) 0.0245(3) 1.3341(7) 0.054(2) Uani 1 1 d D . .
H8 H 0.1103 0.0197 1.3954 0.065 Uiso 1 1 calc R . .
C9 C 0.1306(3) 0.0540(3) 1.2980(6) 0.052(2) Uani 1 1 d D . .
C10 C 0.1633(3) 0.0816(2) 1.3408(6) 0.053(2) Uani 1 1 d D . .
H10 H 0.1678 0.0742 1.4038 0.064 Uiso 1 1 calc R . .
C11 C 0.2029(3) 0.0795(3) 1.2889(6) 0.047(2) Uani 1 1 d D . .
C12 C 0.2406(3) 0.0704(4) 1.3207(7) 0.063(3) Uani 1 1 d D . .
H12 H 0.2439 0.0642 1.3812 0.075 Uiso 1 1 calc R . .
C13 C 0.2751(3) 0.0701(4) 1.2650(8) 0.067(3) Uani 1 1 d D . .
H13 H 0.3016 0.0635 1.2877 0.080 Uiso 1 1 calc R . .
C14 C 0.2705(3) 0.0794(4) 1.1754(8) 0.069(3) Uani 1 1 d D . .
H14 H 0.2937 0.0777 1.1376 0.082 Uiso 1 1 calc R . .
C15 C 0.2318(3) 0.0912(3) 1.1411(8) 0.063(3) Uani 1 1 d D . .
H15 H 0.2286 0.1003 1.0822 0.076 Uiso 1 1 calc R . .
C16 C 0.1979(3) 0.0887(3) 1.2003(7) 0.060(3) Uani 1 1 d D . .
C17 C 0.1074(2) 0.1336(2) 1.3843(6) 0.045(2) Uani 1 1 d D . .
H17A H 0.1108 0.1192 1.4412 0.054 Uiso 1 1 calc R . .
H17B H 0.0838 0.1206 1.3534 0.054 Uiso 1 1 calc R . .
C18 C 0.0698(3) 0.2103(3) 1.3086(6) 0.053(2) Uani 1 1 d D . .
C19 C 0.0789(4) 0.2510(3) 1.2860(8) 0.062(3) Uani 1 1 d D . .
H19 H 0.0981 0.2666 1.3199 0.075 Uiso 1 1 calc R . .
C20 C 0.0594(4) 0.2691(4) 1.2129(7) 0.065(3) Uani 1 1 d D . .
H20 H 0.0678 0.2956 1.1922 0.078 Uiso 1 1 calc R . .
C21 C 0.0281(3) 0.2477(4) 1.1719(7) 0.073(4) Uani 1 1 d D . .
H21 H 0.0116 0.2616 1.1296 0.088 Uiso 1 1 calc R . .
C22 C 0.0201(4) 0.2074(4) 1.1900(8) 0.074(4) Uani 1 1 d D . .
H22 H 0.0004 0.1926 1.1561 0.089 Uiso 1 1 calc R . .
C23 C 0.0410(3) 0.1878(4) 1.2589(7) 0.066(3) Uani 1 1 d D . .
H23 H 0.0357 0.1595 1.2719 0.079 Uiso 1 1 calc R . .
C24 C 0.0536(2) 0.1863(4) 1.4867(6) 0.055(2) Uani 1 1 d D . .
C25 C 0.0160(3) 0.2028(4) 1.4713(7) 0.062(3) Uani 1 1 d D . .
H25 H 0.0096 0.2147 1.4159 0.074 Uiso 1 1 calc R . .
C26 C -0.0143(3) 0.2021(5) 1.5398(8) 0.079(4) Uani 1 1 d D . .
H26 H -0.0409 0.2138 1.5304 0.095 Uiso 1 1 calc R . .
C27 C -0.0052(3) 0.1849(6) 1.6168(8) 0.100(6) Uani 1 1 d D . .
H27 H -0.0247 0.1862 1.6632 0.120 Uiso 1 1 calc R . .
C28 C 0.0333(5) 0.1647(9) 1.6309(10) 0.126(9) Uani 1 1 d D . .
H28 H 0.0383 0.1498 1.6835 0.152 Uiso 1 1 calc R . .
C29 C 0.0634(4) 0.1671(5) 1.5665(7) 0.076(4) Uani 1 1 d D . .
H29 H 0.0902 0.1560 1.5762 0.091 Uiso 1 1 calc R . .
P1 P 0.09516(8) 0.18813(8) 1.40512(17) 0.0461(5) Uani 1 1 d D . .
S1 S 0.18798(7) 0.16273(7) 1.37095(15) 0.0428(5) Uani 1 1 d D . .
C31 C 0.2209(3) 0.2963(3) 1.5080(5) 0.054(3) Uani 1 1 d D . .
C32 C 0.2552(4) 0.3266(3) 1.4729(6) 0.068(4) Uani 1 1 d D . .
H32A H 0.2655 0.3162 1.4158 0.081 Uiso 1 1 calc R . .
H32B H 0.2427 0.3541 1.4629 0.081 Uiso 1 1 calc R . .
C33 C 0.2925(3) 0.3311(3) 1.5373(6) 0.062(3) Uani 1 1 d D . .
H33 H 0.3143 0.3507 1.5160 0.074 Uiso 1 1 calc R . .
C34 C 0.3085(3) 0.2877(3) 1.5546(7) 0.069(3) Uani 1 1 d D . .
C35 C 0.3460(3) 0.2731(4) 1.5326(7) 0.063(3) Uani 1 1 d D . .
H35 H 0.3652 0.2897 1.5011 0.076 Uiso 1 1 calc R . .
C36 C 0.3554(4) 0.2342(4) 1.5568(8) 0.085(5) Uani 1 1 d D . .
H36 H 0.3832 0.2251 1.5509 0.102 Uiso 1 1 calc R . .
C37 C 0.3263(3) 0.2065(4) 1.5901(7) 0.068(3) Uani 1 1 d D . .
H37 H 0.3332 0.1783 1.5997 0.081 Uiso 1 1 calc R . .
C38 C 0.2864(3) 0.2214(3) 1.6090(7) 0.054(3) Uani 1 1 d D . .
H38 H 0.2660 0.2038 1.6339 0.065 Uiso 1 1 calc R . .
C39 C 0.2779(3) 0.2604(3) 1.5914(5) 0.058(3) Uani 1 1 d D . .
C40 C 0.2362(3) 0.2808(3) 1.6017(5) 0.050(2) Uani 1 1 d D . .
H40 H 0.2157 0.2613 1.6285 0.060 Uiso 1 1 calc R . .
C41 C 0.2412(4) 0.3199(3) 1.6577(6) 0.063(3) Uani 1 1 d D . .
C42 C 0.2217(4) 0.3291(3) 1.7327(6) 0.065(3) Uani 1 1 d D . .
H42 H 0.2033 0.3096 1.7578 0.078 Uiso 1 1 calc R . .
C43 C 0.2281(5) 0.3667(4) 1.7742(8) 0.077(4) Uani 1 1 d D . .
H43 H 0.2108 0.3751 1.8214 0.092 Uiso 1 1 calc R . .
C44 C 0.2608(5) 0.3926(4) 1.7450(6) 0.098(7) Uani 1 1 d D . .
H44 H 0.2680 0.4167 1.7773 0.118 Uiso 1 1 calc R . .
C45 C 0.2829(5) 0.3823(3) 1.6671(7) 0.071(4) Uani 1 1 d D . .
H45 H 0.3047 0.3993 1.6461 0.086 Uiso 1 1 calc R . .
C46 C 0.2711(4) 0.3456(3) 1.6220(6) 0.069(3) Uani 1 1 d D . .
C47 C 0.1780(3) 0.3156(3) 1.5064(7) 0.063(3) Uani 1 1 d D . .
H47A H 0.1749 0.3319 1.4519 0.075 Uiso 1 1 calc R . .
H47B H 0.1753 0.3348 1.5567 0.075 Uiso 1 1 calc R . .
C48 C 0.1291(4) 0.2632(4) 1.6270(6) 0.069(3) Uani 1 1 d D . .
C49 C 0.1400(4) 0.2243(4) 1.6571(7) 0.072(3) Uani 1 1 d D . .
H49 H 0.1488 0.2044 1.6152 0.086 Uiso 1 1 calc R . .
C50 C 0.1389(5) 0.2126(5) 1.7440(8) 0.093(5) Uani 1 1 d D . .
H50 H 0.1481 0.1862 1.7631 0.112 Uiso 1 1 calc R . .
C51 C 0.1237(6) 0.2420(6) 1.8016(9) 0.105(6) Uani 1 1 d D . .
H51 H 0.1213 0.2354 1.8621 0.125 Uiso 1 1 calc R . .
C52 C 0.1123(6) 0.2795(7) 1.7737(9) 0.124(9) Uani 1 1 d D . .
H52 H 0.1014 0.2983 1.8156 0.149 Uiso 1 1 calc R . .
C53 C 0.1155(4) 0.2929(5) 1.6868(7) 0.100(6) Uani 1 1 d D . .
H53 H 0.1089 0.3204 1.6696 0.120 Uiso 1 1 calc R . .
C54 C 0.0893(3) 0.3061(4) 1.4847(7) 0.079(4) Uani 1 1 d D . .
C55 C 0.0886(5) 0.3350(5) 1.4185(9) 0.123(8) Uani 1 1 d D . .
H55 H 0.1138 0.3419 1.3899 0.147 Uiso 1 1 calc R . .
C56 C 0.0512(6) 0.3552(7) 1.3910(11) 0.120(7) Uani 1 1 d D . .
H56 H 0.0506 0.3744 1.3439 0.144 Uiso 1 1 calc R . .
C57 C 0.0171(7) 0.3449(7) 1.4368(15) 0.146(11) Uani 1 1 d D . .
H57 H -0.0080 0.3586 1.4225 0.175 Uiso 1 1 calc R . .
C58 C 0.0161(5) 0.3157(6) 1.5037(17) 0.197(19) Uani 1 1 d D . .
H58 H -0.0085 0.3119 1.5369 0.237 Uiso 1 1 calc R . .
C59 C 0.0507(4) 0.2920(5) 1.5221(10) 0.093(5) Uani 1 1 d D . .
H59 H 0.0491 0.2678 1.5573 0.111 Uiso 1 1 calc R . .
P31 P 0.13589(9) 0.27684(9) 1.51175(17) 0.0548(6) Uani 1 1 d D . .
S31 S 0.22272(8) 0.24884(7) 1.43676(14) 0.0462(5) Uani 1 1 d D . .
C61 C 0.2431(3) 0.2344(3) 1.0756(6) 0.059(3) Uani 1 1 d D . .
C62 C 0.2063(3) 0.2064(4) 1.1105(6) 0.065(3) Uani 1 1 d D . .
H62A H 0.2169 0.1785 1.1251 0.079 Uiso 1 1 calc R . .
H62B H 0.1946 0.2188 1.1645 0.079 Uiso 1 1 calc R . .
C63 C 0.1726(3) 0.2030(3) 1.0407(6) 0.075(4) Uani 1 1 d D . .
H63 H 0.1491 0.1856 1.0619 0.090 Uiso 1 1 calc R . .
C64 C 0.1915(3) 0.1849(3) 0.9569(6) 0.054(2) Uani 1 1 d D . .
C65 C 0.1819(5) 0.1495(4) 0.9170(6) 0.079(4) Uani 1 1 d D . .
H65 H 0.1604 0.1321 0.9383 0.094 Uiso 1 1 calc R . .
C66 C 0.2045(5) 0.1393(4) 0.8431(8) 0.079(4) Uani 1 1 d D . .
H66 H 0.1989 0.1136 0.8151 0.095 Uiso 1 1 calc R . .
C67 C 0.2353(4) 0.1648(3) 0.8072(7) 0.062(3) Uani 1 1 d D . .
H67 H 0.2499 0.1571 0.7556 0.074 Uiso 1 1 calc R . .
C68 C 0.2438(3) 0.2021(3) 0.8503(7) 0.059(3) Uani 1 1 d D . .
H68 H 0.2635 0.2209 0.8268 0.071 Uiso 1 1 calc R . .
C69 C 0.2244(3) 0.2108(3) 0.9232(5) 0.048(2) Uani 1 1 d D . .
C70 C 0.2313(3) 0.2499(3) 0.9774(6) 0.058(3) Uani 1 1 d D . .
H70 H 0.2531 0.2682 0.9516 0.069 Uiso 1 1 calc R . .
C71 C 0.1893(3) 0.2725(3) 0.9875(7) 0.061(3) Uani 1 1 d D . .
C72 C 0.1819(4) 0.3130(4) 0.9687(7) 0.067(3) Uani 1 1 d D . .
H72 H 0.2032 0.3300 0.9454 0.080 Uiso 1 1 calc R . .
C73 C 0.1431(4) 0.3290(4) 0.9839(8) 0.070(3) Uani 1 1 d D . .
H73 H 0.1375 0.3572 0.9708 0.084 Uiso 1 1 calc R . .
C74 C 0.1117(4) 0.3037(5) 1.0190(8) 0.091(6) Uani 1 1 d D . .
H74 H 0.0855 0.3156 1.0317 0.109 Uiso 1 1 calc R . .
C75 C 0.1178(3) 0.2620(4) 1.0355(7) 0.060(3) Uani 1 1 d D . .
H75 H 0.0961 0.2447 1.0561 0.072 Uiso 1 1 calc R . .
C76 C 0.1582(3) 0.2469(4) 1.0199(7) 0.075(4) Uani 1 1 d D . .
C77 C 0.2826(3) 0.2107(3) 1.0772(7) 0.063(3) Uani 1 1 d D . .
H77A H 0.2827 0.1909 1.0278 0.076 Uiso 1 1 calc R . .
H77B H 0.2840 0.1946 1.1323 0.076 Uiso 1 1 calc R . .
C78 C 0.3385(3) 0.2574(3) 0.9544(5) 0.056(3) Uani 1 1 d D . .
C79 C 0.3272(4) 0.2966(3) 0.9238(6) 0.058(3) Uani 1 1 d D . .
H79 H 0.3174 0.3166 0.9643 0.069 Uiso 1 1 calc R . .
C80 C 0.3301(4) 0.3069(5) 0.8347(8) 0.086(5) Uani 1 1 d D . .
H80 H 0.3220 0.3334 0.8136 0.104 Uiso 1 1 calc R . .
C81 C 0.3452(4) 0.2769(6) 0.7794(9) 0.112(8) Uani 1 1 d D . .
H81 H 0.3492 0.2834 0.7192 0.135 Uiso 1 1 calc R . .
C82 C 0.3545(5) 0.2383(5) 0.8080(8) 0.083(4) Uani 1 1 d D . .
H82 H 0.3625 0.2178 0.7666 0.100 Uiso 1 1 calc R . .
C83 C 0.3528(4) 0.2280(4) 0.8958(7) 0.073(3) Uani 1 1 d D . .
H83 H 0.3611 0.2014 0.9155 0.087 Uiso 1 1 calc R . .
C84 C 0.3715(3) 0.2088(3) 1.0960(7) 0.064(3) Uani 1 1 d D . .
C85 C 0.4094(4) 0.2176(4) 1.0600(9) 0.094(5) Uani 1 1 d D . .
H85 H 0.4123 0.2393 1.0182 0.113 Uiso 1 1 calc R . .
C86 C 0.4448(5) 0.1934(5) 1.0867(15) 0.137(10) Uani 1 1 d D . .
H86 H 0.4713 0.1983 1.0616 0.165 Uiso 1 1 calc R . .
C87 C 0.4398(8) 0.1636(6) 1.1478(16) 0.173(15) Uani 1 1 d D . .
H87 H 0.4632 0.1486 1.1676 0.208 Uiso 1 1 calc R . .
C88 C 0.4009(7) 0.1544(6) 1.1827(14) 0.132(9) Uani 1 1 d D . .
H88 H 0.3982 0.1329 1.2249 0.159 Uiso 1 1 calc R . .
C89 C 0.3659(5) 0.1765(4) 1.1559(9) 0.087(4) Uani 1 1 d D . .
H89 H 0.3392 0.1699 1.1778 0.105 Uiso 1 1 calc R . .
P61 P 0.32950(9) 0.24396(8) 1.06942(16) 0.0503(6) Uani 1 1 d D . .
S61 S 0.24662(8) 0.28255(8) 1.14229(15) 0.0478(5) Uani 1 1 d D . .
C91 C 0.3372(2) 0.3936(2) 1.2492(5) 0.0416(19) Uani 1 1 d D . .
C92 C 0.3428(3) 0.3842(3) 1.3489(6) 0.047(2) Uani 1 1 d D . .
H92A H 0.3714 0.3747 1.3603 0.056 Uiso 1 1 calc R . .
H92B H 0.3235 0.3620 1.3669 0.056 Uiso 1 1 calc R . .
C93 C 0.3337(3) 0.4246(3) 1.4029(6) 0.055(2) Uani 1 1 d D . .
H93 H 0.3367 0.4198 1.4675 0.065 Uiso 1 1 calc R . .
C94 C 0.2911(3) 0.4402(3) 1.3793(6) 0.055(2) Uani 1 1 d D . .
C95 C 0.2584(3) 0.4427(4) 1.4338(7) 0.063(3) Uani 1 1 d D . .
H95 H 0.2607 0.4334 1.4927 0.076 Uiso 1 1 calc R . .
C96 C 0.2206(3) 0.4594(4) 1.4023(8) 0.071(3) Uani 1 1 d D . .
H96 H 0.1980 0.4648 1.4406 0.086 Uiso 1 1 calc R . .
C97 C 0.2180(3) 0.4678(4) 1.3120(8) 0.072(3) Uani 1 1 d D . .
H97 H 0.1921 0.4758 1.2879 0.086 Uiso 1 1 calc R . .
C98 C 0.2519(3) 0.4647(3) 1.2572(7) 0.062(3) Uani 1 1 d D . .
H98 H 0.2500 0.4736 1.1980 0.075 Uiso 1 1 calc R . .
C99 C 0.2865(3) 0.4497(3) 1.2870(6) 0.052(2) Uani 1 1 d D . .
C100 C 0.3263(3) 0.4413(3) 1.2367(7) 0.051(2) Uani 1 1 d D . .
H100 H 0.3235 0.4487 1.1733 0.062 Uiso 1 1 calc R . .
C101 C 0.3616(3) 0.4648(3) 1.2802(7) 0.058(3) Uani 1 1 d D . .
C102 C 0.3875(3) 0.4916(3) 1.2422(7) 0.058(3) Uani 1 1 d D . .
H102 H 0.3842 0.4976 1.1816 0.070 Uiso 1 1 calc R . .
C103 C 0.4183(4) 0.5105(3) 1.2879(8) 0.069(3) Uani 1 1 d D . .
H103 H 0.4382 0.5274 1.2591 0.083 Uiso 1 1 calc R . .
C104 C 0.4199(3) 0.5042(4) 1.3811(9) 0.079(4) Uani 1 1 d D . .
H104 H 0.4383 0.5205 1.4153 0.095 Uiso 1 1 calc R . .
C105 C 0.3954(3) 0.4751(3) 1.4225(8) 0.058(3) Uani 1 1 d D . .
H105 H 0.3990 0.4678 1.4825 0.069 Uiso 1 1 calc R . .
C106 C 0.3647(3) 0.4570(3) 1.3691(7) 0.066(3) Uani 1 1 d D . .
C107 C 0.3750(3) 0.3824(2) 1.1942(5) 0.0407(18) Uani 1 1 d D . .
H10A H 0.4001 0.3930 1.2238 0.049 Uiso 1 1 calc R . .
H10B H 0.3729 0.3963 1.1365 0.049 Uiso 1 1 calc R . .
C108 C 0.4027(3) 0.3029(3) 1.2745(6) 0.062(3) Uani 1 1 d D . .
C109 C 0.4329(3) 0.3237(3) 1.3256(6) 0.051(2) Uani 1 1 d D . .
H109 H 0.4400 0.3515 1.3123 0.061 Uiso 1 1 calc R . .
C110 C 0.4524(4) 0.3031(4) 1.3964(7) 0.073(4) Uani 1 1 d D . .
H110 H 0.4716 0.3167 1.4335 0.087 Uiso 1 1 calc R . .
C111 C 0.4417(4) 0.2616(4) 1.4089(6) 0.063(3) Uani 1 1 d D . .
H111 H 0.4556 0.2462 1.4532 0.075 Uiso 1 1 calc R . .
C112 C 0.4124(3) 0.2425(4) 1.3603(7) 0.063(3) Uani 1 1 d D . .
H112 H 0.4044 0.2151 1.3749 0.075 Uiso 1 1 calc R . .
C113 C 0.3939(3) 0.2618(3) 1.2903(6) 0.050(2) Uani 1 1 d D . .
H113 H 0.3753 0.2471 1.2534 0.060 Uiso 1 1 calc R . .
C114 C 0.4218(3) 0.3250(3) 1.0950(6) 0.057(3) Uani 1 1 d D . .
C115 C 0.4586(3) 0.3048(4) 1.1091(6) 0.052(2) Uani 1 1 d D . .
H115 H 0.4647 0.2941 1.1656 0.062 Uiso 1 1 calc R . .
C116 C 0.4876(4) 0.3000(5) 1.0393(8) 0.079(4) Uani 1 1 d D . .
H116 H 0.5135 0.2870 1.0499 0.095 Uiso 1 1 calc R . .
C117 C 0.4783(4) 0.3138(6) 0.9581(7) 0.086(5) Uani 1 1 d D . .
H117 H 0.4973 0.3100 0.9114 0.104 Uiso 1 1 calc R . .
C118 C 0.4408(4) 0.3336(5) 0.9428(7) 0.072(3) Uani 1 1 d D . .
H118 H 0.4349 0.3435 0.8855 0.087 Uiso 1 1 calc R . .
C119 C 0.4119(4) 0.3395(4) 1.0083(7) 0.066(3) Uani 1 1 d D . .
H119 H 0.3863 0.3527 0.9964 0.079 Uiso 1 1 calc R . .
P91 P 0.38065(8) 0.32659(8) 1.17661(16) 0.0459(5) Uani 1 1 d D . .
S91 S 0.29149(7) 0.36308(7) 1.21100(15) 0.0434(5) Uani 1 1 d D . .
 
 
_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
Cl1 Pd1 2.324(3) . ?
Cl2 Pd1 2.288(3) . ?
Cl3 Pd3 2.300(3) . ?
Cl4 Pd3 2.298(3) . ?
Cl5 Pd5 2.287(3) . ?
Cl6 Pd5 2.341(3) . ?
Pd1 O1 2.080(10) . ?
Pd1 S1 2.315(2) . ?
Pd2 P31 2.284(3) . ?
Pd2 P1 2.287(3) . ?
Pd2 S31 2.321(2) . ?
Pd2 S1 2.324(3) . ?
Pd3 S31 2.336(2) . ?
Pd3 S61 2.347(2) . ?
Pd4 P91 2.274(3) . ?
Pd4 P61 2.283(3) . ?
Pd4 S91 2.322(3) . ?
Pd4 S61 2.329(3) . ?
Pd5 O2 2.093(9) . ?
Pd5 S91 2.306(3) . ?
C1 C17 1.522(11) . ?
C1 C2 1.551(11) . ?
C1 C10 1.595(11) . ?
C1 S1 1.866(8) . ?
C2 C3 1.581(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C16 1.517(12) . ?
C3 C4 1.532(12) . ?
C3 H3 1.0000 . ?
C4 C5 1.357(12) . ?
C4 C9 1.423(12) . ?
C5 C6 1.384(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.315(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.531(11) . ?
C10 C11 1.505(11) . ?
C10 H10 1.0000 . ?
C11 C12 1.344(12) . ?
C11 C16 1.393(12) . ?
C12 C13 1.400(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(12) . ?
C15 H15 0.9500 . ?
C17 P1 1.832(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.392(12) . ?
C18 C23 1.406(13) . ?
C18 P1 1.830(9) . ?
C19 C20 1.407(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.358(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(13) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.347(12) . ?
C24 C29 1.402(13) . ?
C24 P1 1.832(8) . ?
C25 C26 1.431(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.331(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.421(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(14) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C47 1.522(12) . ?
C31 C32 1.572(11) . ?
C31 C40 1.591(11) . ?
C31 S31 1.880(8) . ?
C32 C33 1.562(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(13) . ?
C33 C46 1.537(12) . ?
C33 H33 1.0000 . ?
C34 C35 1.343(13) . ?
C34 C39 1.440(12) . ?
C35 C36 1.346(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.318(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.507(12) . ?
C40 C41 1.533(12) . ?
C40 H40 1.0000 . ?
C41 C42 1.339(12) . ?
C41 C46 1.384(12) . ?
C42 C43 1.386(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.419(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.424(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.423(12) . ?
C45 H45 0.9500 . ?
C47 P31 1.850(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.382(13) . ?
C48 C53 1.395(13) . ?
C48 P31 1.825(9) . ?
C49 C50 1.378(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.336(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.397(15) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.376(15) . ?
C54 C59 1.447(15) . ?
C54 P31 1.825(9) . ?
C55 C56 1.433(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.346(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.39(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(16) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C77 1.491(13) . ?
C61 C62 1.586(11) . ?
C61 C70 1.623(11) . ?
C61 S61 1.861(9) . ?
C62 C63 1.525(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C76 1.525(14) . ?
C63 C64 1.532(12) . ?
C63 H63 1.0000 . ?
C64 C65 1.334(12) . ?
C64 C69 1.446(11) . ?
C65 C66 1.382(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.406(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.400(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.307(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.528(11) . ?
C70 C71 1.547(12) . ?
C70 H70 1.0000 . ?
C71 C72 1.361(13) . ?
C71 C76 1.393(12) . ?
C72 C73 1.375(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.410(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.416(12) . ?
C75 H75 0.9500 . ?
C77 P61 1.860(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.383(12) . ?
C78 C79 1.397(12) . ?
C78 P61 1.829(8) . ?
C79 C80 1.402(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(16) . ?
C80 H80 0.9500 . ?
C81 C82 1.356(16) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(14) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.374(14) . ?
C84 C89 1.397(14) . ?
C84 P61 1.816(9) . ?
C85 C86 1.445(15) . ?
C85 H85 0.9500 . ?
C86 C87 1.350(18) . ?
C86 H86 0.9500 . ?
C87 C88 1.40(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(16) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C91 C107 1.525(11) . ?
C91 C92 1.560(10) . ?
C91 C100 1.593(11) . ?
C91 S91 1.869(7) . ?
C92 C93 1.570(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.513(12) . ?
C93 C106 1.538(13) . ?
C93 H93 1.0000 . ?
C94 C95 1.345(12) . ?
C94 C99 1.447(12) . ?
C95 C96 1.421(13) . ?
C95 H95 0.9500 . ?
C96 C97 1.405(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.383(13) . ?
C97 H97 0.9500 . ?
C98 C99 1.301(12) . ?
C98 H98 0.9500 . ?
C99 C100 1.521(11) . ?
C100 C101 1.524(11) . ?
C100 H100 1.0000 . ?
C101 C102 1.334(12) . ?
C101 C106 1.383(13) . ?
C102 C103 1.361(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.437(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(14) . ?
C104 H104 0.9500 . ?
C105 C106 1.410(12) . ?
C105 H105 0.9500 . ?
C107 P91 1.832(8) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 C113 1.377(12) . ?
C108 C109 1.417(12) . ?
C108 P91 1.823(9) . ?
C109 C110 1.416(12) . ?
C109 H109 0.9500 . ?
C110 C111 1.396(15) . ?
C110 H110 0.9500 . ?
C111 C112 1.352(14) . ?
C111 H111 0.9500 . ?
C112 C113 1.372(12) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.374(12) . ?
C114 C119 1.438(12) . ?
C114 P91 1.821(9) . ?
C115 C116 1.428(13) . ?
C115 H115 0.9500 . ?
C116 C117 1.349(15) . ?
C116 H116 0.9500 . ?
C117 C118 1.390(16) . ?
C117 H117 0.9500 . ?
C118 C119 1.379(13) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
 
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 Cl2 176.3(3) . . ?
O1 Pd1 S1 86.5(3) . . ?
Cl2 Pd1 S1 97.00(9) . . ?
O1 Pd1 Cl1 85.6(3) . . ?
Cl2 Pd1 Cl1 91.00(11) . . ?
S1 Pd1 Cl1 171.22(11) . . ?
P31 Pd2 P1 101.86(10) . . ?
P31 Pd2 S31 86.74(10) . . ?
P1 Pd2 S31 170.08(9) . . ?
P31 Pd2 S1 169.02(10) . . ?
P1 Pd2 S1 86.28(9) . . ?
S31 Pd2 S1 85.86(8) . . ?
Cl4 Pd3 Cl3 179.40(12) . . ?
Cl4 Pd3 S31 93.60(9) . . ?
Cl3 Pd3 S31 86.93(10) . . ?
Cl4 Pd3 S61 87.51(10) . . ?
Cl3 Pd3 S61 91.97(10) . . ?
S31 Pd3 S61 178.86(11) . . ?
P91 Pd4 P61 101.95(10) . . ?
P91 Pd4 S91 86.76(9) . . ?
P61 Pd4 S91 168.30(10) . . ?
P91 Pd4 S61 170.95(9) . . ?
P61 Pd4 S61 86.37(10) . . ?
S91 Pd4 S61 85.52(9) . . ?
O2 Pd5 Cl5 176.8(3) . . ?
O2 Pd5 S91 86.3(3) . . ?
Cl5 Pd5 S91 96.76(9) . . ?
O2 Pd5 Cl6 85.8(3) . . ?
Cl5 Pd5 Cl6 91.20(11) . . ?
S91 Pd5 Cl6 171.14(11) . . ?
C17 C1 C2 113.8(8) . . ?
C17 C1 C10 110.3(7) . . ?
C2 C1 C10 109.1(7) . . ?
C17 C1 S1 109.6(6) . . ?
C2 C1 S1 107.2(6) . . ?
C10 C1 S1 106.5(6) . . ?
C1 C2 C3 109.9(7) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C16 C3 C4 107.9(8) . . ?
C16 C3 C2 105.7(8) . . ?
C4 C3 C2 105.6(7) . . ?
C16 C3 H3 112.4 . . ?
C4 C3 H3 112.4 . . ?
C2 C3 H3 112.4 . . ?
C5 C4 C9 122.2(9) . . ?
C5 C4 C3 123.9(9) . . ?
C9 C4 C3 113.9(8) . . ?
C4 C5 C6 116.7(11) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C5 C6 C7 121.7(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 118.4(9) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 121.2(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 119.7(8) . . ?
C8 C9 C10 128.5(9) . . ?
C4 C9 C10 111.7(7) . . ?
C11 C10 C9 109.7(7) . . ?
C11 C10 C1 106.2(7) . . ?
C9 C10 C1 105.2(7) . . ?
C11 C10 H10 111.8 . . ?
C9 C10 H10 111.8 . . ?
C1 C10 H10 111.8 . . ?
C12 C11 C16 120.1(8) . . ?
C12 C11 C10 126.2(9) . . ?
C16 C11 C10 113.6(7) . . ?
C11 C12 C13 120.3(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.2(10) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.9(9) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 115.6(10) . . ?
C14 C15 H15 122.2 . . ?
C16 C15 H15 122.2 . . ?
C11 C16 C15 122.5(9) . . ?
C11 C16 C3 113.9(8) . . ?
C15 C16 C3 123.5(9) . . ?
C1 C17 P1 113.3(5) . . ?
C1 C17 H17A 108.9 . . ?
P1 C17 H17A 108.9 . . ?
C1 C17 H17B 108.9 . . ?
P1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 119.7(9) . . ?
C19 C18 P1 118.4(7) . . ?
C23 C18 P1 121.9(7) . . ?
C18 C19 C20 119.7(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.7(10) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 122.0(10) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 119.7(11) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 119.3(10) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C25 C24 C29 122.1(8) . . ?
C25 C24 P1 122.1(8) . . ?
C29 C24 P1 115.9(7) . . ?
C24 C25 C26 118.8(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 119.9(10) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.3(11) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.8(12) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C24 118.8(11) . . ?
C28 C29 H29 120.6 . . ?
C24 C29 H29 120.6 . . ?
C18 P1 C24 103.2(4) . . ?
C18 P1 C17 109.5(4) . . ?
C24 P1 C17 104.2(5) . . ?
C18 P1 Pd2 110.8(3) . . ?
C24 P1 Pd2 122.0(3) . . ?
C17 P1 Pd2 106.6(3) . . ?
C1 S1 Pd1 112.8(3) . . ?
C1 S1 Pd2 108.1(3) . . ?
Pd1 S1 Pd2 100.74(9) . . ?
C47 C31 C32 112.5(8) . . ?
C47 C31 C40 115.2(7) . . ?
C32 C31 C40 106.5(7) . . ?
C47 C31 S31 110.6(6) . . ?
C32 C31 S31 106.8(6) . . ?
C40 C31 S31 104.6(6) . . ?
C33 C32 C31 112.9(7) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C46 106.7(8) . . ?
C34 C33 C32 106.5(8) . . ?
C46 C33 C32 102.1(8) . . ?
C34 C33 H33 113.5 . . ?
C46 C33 H33 113.5 . . ?
C32 C33 H33 113.5 . . ?
C35 C34 C39 120.1(10) . . ?
C35 C34 C33 126.1(9) . . ?
C39 C34 C33 113.6(8) . . ?
C34 C35 C36 117.7(10) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C35 C36 C37 123.2(12) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C36 C37 C38 118.2(11) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 118.5(9) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C34 121.5(9) . . ?
C38 C39 C40 125.6(8) . . ?
C34 C39 C40 112.8(8) . . ?
C39 C40 C41 108.8(8) . . ?
C39 C40 C31 108.7(7) . . ?
C41 C40 C31 105.9(7) . . ?
C39 C40 H40 111.1 . . ?
C41 C40 H40 111.1 . . ?
C31 C40 H40 111.1 . . ?
C42 C41 C46 122.0(9) . . ?
C42 C41 C40 127.5(8) . . ?
C46 C41 C40 110.5(8) . . ?
C41 C42 C43 121.0(10) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 118.9(10) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 119.7(9) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 117.7(9) . . ?
C46 C45 H45 121.2 . . ?
C44 C45 H45 121.2 . . ?
C41 C46 C45 119.8(9) . . ?
C41 C46 C33 117.5(8) . . ?
C45 C46 C33 122.5(9) . . ?
C31 C47 P31 113.2(6) . . ?
C31 C47 H47A 108.9 . . ?
P31 C47 H47A 108.9 . . ?
C31 C47 H47B 108.9 . . ?
P31 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C53 119.2(10) . . ?
C49 C48 P31 120.6(8) . . ?
C53 C48 P31 120.0(9) . . ?
C50 C49 C48 124.2(12) . . ?
C50 C49 H49 117.9 . . ?
C48 C49 H49 117.9 . . ?
C49 C50 C51 115.5(13) . . ?
C49 C50 H50 122.3 . . ?
C51 C50 H50 122.3 . . ?
C52 C51 C50 121.2(13) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 124.2(14) . . ?
C51 C52 H52 117.9 . . ?
C53 C52 H52 117.9 . . ?
C48 C53 C52 115.4(13) . . ?
C48 C53 H53 122.3 . . ?
C52 C53 H53 122.3 . . ?
C55 C54 C59 119.2(11) . . ?
C55 C54 P31 122.2(10) . . ?
C59 C54 P31 117.3(9) . . ?
C54 C55 C56 122.5(15) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 115.3(15) . . ?
C57 C56 H56 122.4 . . ?
C55 C56 H56 122.4 . . ?
C56 C57 C58 124.5(15) . . ?
C56 C57 H57 117.7 . . ?
C58 C57 H57 117.7 . . ?
C59 C58 C57 120.3(17) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C54 116.3(14) . . ?
C58 C59 H59 121.8 . . ?
C54 C59 H59 121.8 . . ?
C48 P31 C54 104.1(5) . . ?
C48 P31 C47 107.2(5) . . ?
C54 P31 C47 104.2(6) . . ?
C48 P31 Pd2 110.7(4) . . ?
C54 P31 Pd2 122.3(4) . . ?
C47 P31 Pd2 107.3(4) . . ?
C31 S31 Pd2 108.0(3) . . ?
C31 S31 Pd3 111.5(3) . . ?
Pd2 S31 Pd3 101.94(9) . . ?
C77 C61 C62 110.1(8) . . ?
C77 C61 C70 112.0(8) . . ?
C62 C61 C70 108.1(7) . . ?
C77 C61 S61 111.5(6) . . ?
C62 C61 S61 109.8(7) . . ?
C70 C61 S61 105.1(6) . . ?
C63 C62 C61 109.9(7) . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C76 C63 C62 107.2(8) . . ?
C76 C63 C64 107.7(8) . . ?
C62 C63 C64 109.0(9) . . ?
C76 C63 H63 110.9 . . ?
C62 C63 H63 110.9 . . ?
C64 C63 H63 110.9 . . ?
C65 C64 C69 120.4(9) . . ?
C65 C64 C63 128.0(9) . . ?
C69 C64 C63 111.6(7) . . ?
C64 C65 C66 116.9(10) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 H65 121.5 . . ?
C65 C66 C67 123.5(10) . . ?
C65 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C68 C67 C66 117.6(9) . . ?
C68 C67 H67 121.2 . . ?
C66 C67 H67 121.2 . . ?
C69 C68 C67 119.2(9) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C64 122.2(8) . . ?
C68 C69 C70 124.5(8) . . ?
C64 C69 C70 113.2(7) . . ?
C69 C70 C71 108.5(8) . . ?
C69 C70 C61 106.1(7) . . ?
C71 C70 C61 105.0(8) . . ?
C69 C70 H70 112.3 . . ?
C71 C70 H70 112.3 . . ?
C61 C70 H70 112.3 . . ?
C72 C71 C76 121.2(10) . . ?
C72 C71 C70 126.0(9) . . ?
C76 C71 C70 112.7(8) . . ?
C71 C72 C73 119.2(11) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C72 C73 C74 120.1(11) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 122.1(11) . . ?
C75 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
C74 C75 C76 116.0(9) . . ?
C74 C75 H75 122.0 . . ?
C76 C75 H75 122.0 . . ?
C71 C76 C75 121.3(10) . . ?
C71 C76 C63 114.0(9) . . ?
C75 C76 C63 124.7(9) . . ?
C61 C77 P61 113.6(6) . . ?
C61 C77 H77A 108.8 . . ?
P61 C77 H77A 108.8 . . ?
C61 C77 H77B 108.8 . . ?
P61 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C83 C78 C79 119.5(9) . . ?
C83 C78 P61 120.6(8) . . ?
C79 C78 P61 119.6(7) . . ?
C78 C79 C80 121.6(11) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C81 C80 C79 116.6(12) . . ?
C81 C80 H80 121.7 . . ?
C79 C80 H80 121.7 . . ?
C82 C81 C80 122.1(13) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C81 C82 C83 121.6(13) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C82 C83 C78 118.4(12) . . ?
C82 C83 H83 120.8 . . ?
C78 C83 H83 120.8 . . ?
C85 C84 C89 122.2(10) . . ?
C85 C84 P61 116.6(9) . . ?
C89 C84 P61 121.1(9) . . ?
C84 C85 C86 118.8(13) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C87 C86 C85 119.0(15) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C86 C87 C88 121.7(15) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 H87 119.2 . . ?
C87 C88 C89 120.4(16) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C84 C89 C88 117.9(14) . . ?
C84 C89 H89 121.1 . . ?
C88 C89 H89 121.1 . . ?
C84 P61 C78 104.1(5) . . ?
C84 P61 C77 103.5(5) . . ?
C78 P61 C77 109.1(5) . . ?
C84 P61 Pd4 122.5(3) . . ?
C78 P61 Pd4 110.5(3) . . ?
C77 P61 Pd4 106.5(3) . . ?
C61 S61 Pd4 108.2(3) . . ?
C61 S61 Pd3 108.7(3) . . ?
Pd4 S61 Pd3 100.45(9) . . ?
C107 C91 C92 113.4(7) . . ?
C107 C91 C100 110.0(6) . . ?
C92 C91 C100 109.3(7) . . ?
C107 C91 S91 109.6(5) . . ?
C92 C91 S91 106.9(5) . . ?
C100 C91 S91 107.3(6) . . ?
C91 C92 C93 109.1(7) . . ?
C91 C92 H92A 109.9 . . ?
C93 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
C93 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C94 C93 C106 106.6(8) . . ?
C94 C93 C92 108.8(7) . . ?
C106 C93 C92 105.6(7) . . ?
C94 C93 H93 111.8 . . ?
C106 C93 H93 111.8 . . ?
C92 C93 H93 111.8 . . ?
C95 C94 C99 120.6(9) . . ?
C95 C94 C93 126.0(9) . . ?
C99 C94 C93 113.2(8) . . ?
C94 C95 C96 119.2(9) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
C97 C96 C95 117.2(10) . . ?
C97 C96 H96 121.4 . . ?
C95 C96 H96 121.4 . . ?
C98 C97 C96 122.0(11) . . ?
C98 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C99 C98 C97 119.9(10) . . ?
C99 C98 H98 120.1 . . ?
C97 C98 H98 120.1 . . ?
C98 C99 C94 120.3(8) . . ?
C98 C99 C100 128.0(9) . . ?
C94 C99 C100 111.6(8) . . ?
C99 C100 C101 109.0(8) . . ?
C99 C100 C91 107.4(7) . . ?
C101 C100 C91 105.3(7) . . ?
C99 C100 H100 111.6 . . ?
C101 C100 H100 111.6 . . ?
C91 C100 H100 111.6 . . ?
C102 C101 C106 119.9(9) . . ?
C102 C101 C100 127.1(9) . . ?
C106 C101 C100 112.9(8) . . ?
C101 C102 C103 121.9(10) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C102 C103 C104 117.9(10) . . ?
C102 C103 H103 121.0 . . ?
C104 C103 H103 121.0 . . ?
C105 C104 C103 121.9(9) . . ?
C105 C104 H104 119.0 . . ?
C103 C104 H104 119.0 . . ?
C104 C105 C106 114.9(10) . . ?
C104 C105 H105 122.5 . . ?
C106 C105 H105 122.5 . . ?
C101 C106 C105 122.7(9) . . ?
C101 C106 C93 113.9(7) . . ?
C105 C106 C93 123.2(9) . . ?
C91 C107 P91 113.2(5) . . ?
C91 C107 H10A 108.9 . . ?
P91 C107 H10A 108.9 . . ?
C91 C107 H10B 108.9 . . ?
P91 C107 H10B 108.9 . . ?
H10A C107 H10B 107.7 . . ?
C113 C108 C109 120.2(8) . . ?
C113 C108 P91 117.9(7) . . ?
C109 C108 P91 121.3(7) . . ?
C110 C109 C108 120.1(9) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C111 C110 C109 116.5(10) . . ?
C111 C110 H110 121.7 . . ?
C109 C110 H110 121.7 . . ?
C112 C111 C110 122.4(10) . . ?
C112 C111 H111 118.8 . . ?
C110 C111 H111 118.8 . . ?
C111 C112 C113 121.6(11) . . ?
C111 C112 H112 119.2 . . ?
C113 C112 H112 119.2 . . ?
C112 C113 C108 119.0(9) . . ?
C112 C113 H113 120.5 . . ?
C108 C113 H113 120.5 . . ?
C115 C114 C119 119.4(9) . . ?
C115 C114 P91 122.5(7) . . ?
C119 C114 P91 117.2(7) . . ?
C114 C115 C116 120.3(9) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C117 C116 C115 120.0(10) . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C118 120.1(10) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 C117 122.1(10) . . ?
C119 C118 H118 118.9 . . ?
C117 C118 H118 118.9 . . ?
C118 C119 C114 118.1(10) . . ?
C118 C119 H119 121.0 . . ?
C114 C119 H119 121.0 . . ?
C114 P91 C108 105.2(5) . . ?
C114 P91 C107 101.5(4) . . ?
C108 P91 C107 109.5(4) . . ?
C114 P91 Pd4 122.6(4) . . ?
C108 P91 Pd4 111.1(4) . . ?
C107 P91 Pd4 106.2(3) . . ?
C91 S91 Pd5 112.6(3) . . ?
C91 S91 Pd4 107.7(3) . . ?
Pd5 S91 Pd4 101.09(9) . . ?
 
_diffrn_measured_fraction_theta_max    0.890
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.890
_refine_diff_density_max    1.490
_refine_diff_density_min   -1.528
_refine_diff_density_rms    0.261
