# Copyright The Royal Society of Chemistry, 1998 

data_AFH9703 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C52 H49 O P3 Cl2 Fe Hg Ru' 
_chemical_formula_weight          1211.23 
_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' 
 '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' 
 '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' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Hg'  'Hg'  -2.3894   9.2266 
 '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                    20.889(2) 
_cell_length_b                    11.8931(10) 
_cell_length_c                    19.544(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  99.398(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      4790.3(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     28 
_cell_measurement_theta_min       5.06 
_cell_measurement_theta_max       12.54 
  
_exptl_crystal_description        Prisms 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.37 
_exptl_crystal_size_mid           0.27 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.679 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2392 
_exptl_absorpt_coefficient_mu     4.056 
_exptl_absorpt_correction_type    Semi-empirical 
_exptl_absorpt_correction_T_min   0.2938 
_exptl_absorpt_correction_T_max   0.3613 
  
_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_%         12.34 
_diffrn_reflns_number             8617 
_diffrn_reflns_av_R_equivalents   0.0643 
_diffrn_reflns_av_sigmaI/netI     0.1518 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.98 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              8346 
_reflns_number_observed           4513 
_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 11 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^)+(0.0463P)^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          8335 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1504 
_refine_ls_R_factor_obs           0.0699 
_refine_ls_wR_factor_all          0.1710 
_refine_ls_wR_factor_obs          0.1321 
_refine_ls_goodness_of_fit_all    1.004 
_refine_ls_goodness_of_fit_obs    1.083 
_refine_ls_restrained_S_all       1.015 
_refine_ls_restrained_S_obs       1.083 
_refine_ls_shift/esd_max          0.000 
_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 
Ru Ru 0.18910(5) 0.13419(9) 0.31096(6) 0.0324(2) Uani 1 d . . 
Hg Hg 0.37808(3) 0.18151(6) 0.35221(4) 0.0503(2) Uani 1 d . . 
Fe Fe 0.54012(11) 0.3010(2) 0.34937(14) 0.0542(6) Uani 1 d . . 
P1 P 0.2774(2) 0.1673(3) 0.3934(2) 0.0394(8) Uani 1 d . . 
P2 P 0.2095(2) -0.0647(3) 0.3081(2) 0.0334(7) Uani 1 d . . 
P3 P 0.1663(2) 0.3334(3) 0.3084(2) 0.0408(8) Uani 1 d . . 
Cl1 Cl 0.0953(2) 0.1087(3) 0.2188(2) 0.0538(10) Uani 1 d . . 
Cl2 Cl 0.2669(2) 0.1551(3) 0.2293(2) 0.0481(8) Uani 1 d . . 
C C 0.1360(7) 0.1118(13) 0.3754(8) 0.045(3) Uani 1 d . . 
O O 0.1048(7) 0.0970(12) 0.4171(7) 0.068(3) Uani 1 d . . 
C1 C 0.5236(8) 0.1325(17) 0.3592(13) 0.071(6) Uani 1 d . . 
H1A H 0.5253(8) 0.0925(17) 0.4003(13) 0.085 Uiso 1 calc R . 
C2 C 0.5766(9) 0.1515(15) 0.3252(11) 0.067(5) Uani 1 d . . 
H2A H 0.6191(9) 0.1288(15) 0.3406(11) 0.081 Uiso 1 calc R . 
C3 C 0.5544(9) 0.2106(13) 0.2642(10) 0.059(4) Uani 1 d . . 
H3A H 0.5790(9) 0.2323(13) 0.2308(10) 0.070 Uiso 1 calc R . 
C4 C 0.4882(10) 0.2307(17) 0.2630(10) 0.066(5) Uani 1 d . . 
H4A H 0.4615(10) 0.2700(17) 0.2283(10) 0.080 Uiso 1 calc R . 
C5 C 0.4675(7) 0.1826(18) 0.3220(8) 0.053(4) Uani 1 d . . 
C6 C 0.5583(11) 0.3753(18) 0.4446(11) 0.077(6) Uani 1 d . . 
H6A H 0.5587(11) 0.3383(18) 0.4866(11) 0.092 Uiso 1 calc R . 
C7 C 0.6101(12) 0.3879(26) 0.4113(17) 0.102(9) Uani 1 d . . 
H7A H 0.6519(12) 0.3621(26) 0.4273(17) 0.122 Uiso 1 calc R . 
C8 C 0.5916(16) 0.4427(21) 0.3525(17) 0.107(11) Uani 1 d . . 
H8A H 0.6177(16) 0.4595(21) 0.3195(17) 0.129 Uiso 1 calc R . 
C9 C 0.5236(13) 0.4723(17) 0.3482(15) 0.085(7) Uani 1 d . . 
H9A H 0.4981(13) 0.5136(17) 0.3136(15) 0.102 Uiso 1 calc R . 
C10 C 0.5052(12) 0.4260(17) 0.4063(13) 0.078(6) Uani 1 d . . 
H10A H 0.4637(12) 0.4285(17) 0.4178(13) 0.094 Uiso 1 calc R . 
C11 C 0.2775(7) 0.1806(16) 0.4795(8) 0.053(4) Uani 1 d . . 
H11A H 0.2371(7) 0.1680(16) 0.4920(8) 0.063 Uiso 1 calc R . 
C12 C 0.3278(9) 0.2078(17) 0.5385(9) 0.064(5) Uani 1 d . . 
C13 C 0.3250(11) 0.1264(23) 0.5988(10) 0.085(7) Uani 1 d . . 
H13A H 0.3583(11) 0.1456(23) 0.6369(10) 0.127 Uiso 1 calc R . 
H13B H 0.3317(11) 0.0510(23) 0.5840(10) 0.127 Uiso 1 calc R . 
H13C H 0.2833(11) 0.1318(23) 0.6131(10) 0.127 Uiso 1 calc R . 
C14 C 0.3976(10) 0.2085(32) 0.5226(12) 0.127(14) Uani 1 d . . 
H14A H 0.4273(10) 0.2270(32) 0.5640(12) 0.190 Uiso 1 calc R . 
H14B H 0.4011(10) 0.2634(32) 0.4874(12) 0.190 Uiso 1 calc R . 
H14C H 0.4080(10) 0.1355(32) 0.5066(12) 0.190 Uiso 1 calc R . 
C15 C 0.3110(14) 0.3294(23) 0.5639(12) 0.101(8) Uani 1 d . . 
H15A H 0.3427(14) 0.3512(23) 0.6028(12) 0.152 Uiso 1 calc R . 
H15B H 0.2688(14) 0.3283(23) 0.5773(12) 0.152 Uiso 1 calc R . 
H15C H 0.3112(14) 0.3823(23) 0.5268(12) 0.152 Uiso 1 calc R . 
C16 C 0.1970(5) -0.0813(7) 0.1621(5) 0.053(4) Uani 1 d G . 
H16A H 0.1854(5) -0.0057(7) 0.1607(5) 0.064 Uiso 1 calc R . 
C17 C 0.1967(7) -0.1404(11) 0.1006(4) 0.074(6) Uani 1 d G . 
H17A H 0.1848(10) -0.1043(15) 0.0582(5) 0.089 Uiso 1 calc R . 
C18 C 0.2141(7) -0.2533(11) 0.1026(5) 0.094(8) Uani 1 d G . 
H18A H 0.2139(10) -0.2928(15) 0.0615(6) 0.113 Uiso 1 calc R . 
C19 C 0.2318(6) -0.3071(8) 0.1660(6) 0.070(5) Uani 1 d G . 
H19A H 0.2434(9) -0.3827(8) 0.1673(9) 0.084 Uiso 1 calc R . 
C20 C 0.2321(6) -0.2480(8) 0.2274(5) 0.062(5) Uani 1 d G . 
H20A H 0.2439(9) -0.2840(11) 0.2699(6) 0.074 Uiso 1 calc R . 
C21 C 0.2147(5) -0.1351(8) 0.2255(4) 0.037(3) Uani 1 d G . 
C22 C 0.3434(4) -0.0953(9) 0.3271(4) 0.049(4) Uani 1 d G . 
H22A H 0.3383(4) -0.0862(9) 0.2793(4) 0.059 Uiso 1 calc R . 
C23 C 0.4051(4) -0.1057(10) 0.3657(6) 0.065(5) Uani 1 d G . 
H23A H 0.4414(4) -0.1035(15) 0.3437(8) 0.077 Uiso 1 calc R . 
C24 C 0.4127(4) -0.1192(11) 0.4372(6) 0.069(5) Uani 1 d G . 
H24A H 0.4541(5) -0.1262(16) 0.4631(8) 0.083 Uiso 1 calc R . 
C25 C 0.3586(6) -0.1224(11) 0.4701(4) 0.076(6) Uani 1 d G . 
H25A H 0.3637(8) -0.1315(16) 0.5180(4) 0.091 Uiso 1 calc R . 
C26 C 0.2968(5) -0.1120(10) 0.4315(5) 0.057(4) Uani 1 d G . 
H26A H 0.2606(6) -0.1141(15) 0.4535(7) 0.069 Uiso 1 calc R . 
C27 C 0.2892(3) -0.0985(9) 0.3600(5) 0.039(3) Uani 1 d G . 
C28 C 0.1663(4) -0.2499(10) 0.3822(8) 0.112(11) Uani 1 d G . 
H28A H 0.2098(4) -0.2686(10) 0.3951(8) 0.135 Uiso 1 calc R . 
C29 C 0.1185(6) -0.3174(10) 0.4027(8) 0.080(6) Uani 1 d G . 
H29A H 0.1301(8) -0.3813(13) 0.4293(11) 0.096 Uiso 1 calc R . 
C30 C 0.0535(5) -0.2895(11) 0.3834(7) 0.074(6) Uani 1 d G . 
H30A H 0.0215(6) -0.3347(15) 0.3971(10) 0.089 Uiso 1 calc R . 
C31 C 0.0362(4) -0.1941(12) 0.3436(8) 0.077(6) Uani 1 d G . 
H31A H -0.0073(4) -0.1754(16) 0.3306(11) 0.093 Uiso 1 calc R . 
C32 C 0.0840(5) -0.1266(9) 0.3231(7) 0.077(6) Uani 1 d G . 
H32A H 0.0724(7) -0.0627(12) 0.2964(10) 0.092 Uiso 1 calc R . 
C33 C 0.1490(4) -0.1545(9) 0.3424(6) 0.041(3) Uani 1 d G . 
C34 C 0.0418(5) 0.3690(13) 0.3399(5) 0.066(5) Uani 1 d G . 
H34A H 0.0290(5) 0.3701(13) 0.2920(5) 0.079 Uiso 1 calc R . 
C35 C -0.0044(4) 0.3748(14) 0.3834(8) 0.107(10) Uani 1 d G . 
H35A H -0.0482(4) 0.3797(21) 0.3647(11) 0.128 Uiso 1 calc R . 
C36 C 0.0148(7) 0.3732(14) 0.4549(8) 0.105(10) Uani 1 d G . 
H36A H -0.0162(9) 0.3771(21) 0.4841(10) 0.126 Uiso 1 calc R . 
C37 C 0.0802(8) 0.3659(13) 0.4829(5) 0.101(9) Uani 1 d G . 
H37A H 0.0931(11) 0.3649(20) 0.5307(5) 0.121 Uiso 1 calc R . 
C38 C 0.1265(5) 0.3602(11) 0.4393(6) 0.064(5) Uani 1 d G . 
H38A H 0.1703(6) 0.3553(17) 0.4580(8) 0.077 Uiso 1 calc R . 
C39 C 0.1073(5) 0.3617(10) 0.3678(5) 0.052(4) Uani 1 d G . 
C40 C 0.2466(7) 0.4933(12) 0.3922(7) 0.097(8) Uani 1 d G . 
H40A H 0.2160(7) 0.4927(12) 0.4218(7) 0.117 Uiso 1 calc R . 
C41 C 0.3013(8) 0.5612(11) 0.4070(7) 0.095(8) Uani 1 d G . 
H41A H 0.3072(11) 0.6060(16) 0.4466(9) 0.114 Uiso 1 calc R . 
C42 C 0.3470(6) 0.5620(10) 0.3628(8) 0.089(9) Uani 1 d G . 
H42A H 0.3836(7) 0.6074(14) 0.3727(11) 0.107 Uiso 1 calc R . 
C43 C 0.3381(6) 0.4950(12) 0.3037(7) 0.081(6) Uani 1 d G . 
H43A H 0.3687(8) 0.4956(18) 0.2741(10) 0.098 Uiso 1 calc R . 
C44 C 0.2834(6) 0.4272(10) 0.2889(6) 0.067(5) Uani 1 d G . 
H44A H 0.2775(9) 0.3823(15) 0.2494(7) 0.080 Uiso 1 calc R . 
C45 C 0.2377(5) 0.4263(9) 0.3332(6) 0.051(4) Uani 1 d G . 
C46 C 0.1389(6) 0.3539(9) 0.1630(5) 0.063(5) Uani 1 d G . 
H46A H 0.1603(6) 0.2855(9) 0.1621(5) 0.076 Uiso 1 calc R . 
C47 C 0.1131(7) 0.4067(13) 0.1012(4) 0.085(7) Uani 1 d G . 
H47A H 0.1172(10) 0.3737(18) 0.0590(5) 0.102 Uiso 1 calc R . 
C48 C 0.0811(7) 0.5090(12) 0.1024(6) 0.082(7) Uani 1 d G . 
H48A H 0.0638(10) 0.5444(17) 0.0611(7) 0.098 Uiso 1 calc R . 
C49 C 0.0749(6) 0.5585(8) 0.1655(8) 0.089(8) Uani 1 d G . 
H49A H 0.0535(9) 0.6269(10) 0.1663(11) 0.106 Uiso 1 calc R . 
C50 C 0.1008(6) 0.5056(9) 0.2273(6) 0.067(5) Uani 1 d G . 
H50A H 0.0967(9) 0.5387(12) 0.2695(7) 0.080 Uiso 1 calc R . 
C51 C 0.1328(5) 0.4033(8) 0.2260(4) 0.048(4) Uani 1 d G . 
  
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 
Ru 0.0317(5) 0.0326(5) 0.0333(5) 0.0001(4) 0.0065(4) 0.0006(4) 
Hg 0.0373(3) 0.0563(4) 0.0560(3) -0.0038(3) 0.0040(2) -0.0086(3) 
Fe 0.0466(11) 0.0523(14) 0.0631(14) -0.0033(12) 0.0070(10) -0.0083(10) 
P1 0.040(2) 0.036(2) 0.042(2) -0.005(2) 0.0040(14) 0.0003(15) 
P2 0.0319(15) 0.032(2) 0.036(2) -0.0001(14) 0.0056(13) 0.0018(13) 
P3 0.047(2) 0.035(2) 0.041(2) 0.0017(15) 0.0084(15) 0.0035(14) 
Cl1 0.044(2) 0.051(2) 0.060(2) 0.000(2) -0.010(2) 0.000(2) 
Cl2 0.047(2) 0.055(2) 0.045(2) 0.001(2) 0.0148(14) -0.0056(15) 
C 0.036(7) 0.049(9) 0.054(9) -0.009(7) 0.022(7) -0.006(6) 
O 0.077(8) 0.073(9) 0.060(8) -0.005(6) 0.028(7) -0.015(7) 
C1 0.047(9) 0.050(10) 0.112(17) -0.003(11) 0.006(10) -0.006(8) 
C2 0.052(9) 0.056(11) 0.089(14) -0.017(10) -0.002(9) 0.012(8) 
C3 0.075(11) 0.035(9) 0.071(11) -0.011(7) 0.029(9) -0.009(7) 
C4 0.081(12) 0.061(11) 0.053(10) -0.005(9) 0.001(9) -0.006(9) 
C5 0.039(7) 0.069(10) 0.051(9) -0.001(9) 0.007(6) -0.003(8) 
C6 0.096(15) 0.063(11) 0.060(11) -0.031(10) -0.023(11) 0.009(11) 
C7 0.068(13) 0.115(22) 0.117(22) -0.053(19) 0.000(14) -0.032(14) 
C8 0.142(25) 0.070(15) 0.130(24) -0.047(16) 0.079(22) -0.069(17) 
C9 0.101(17) 0.044(11) 0.106(19) 0.016(11) 0.006(15) 0.001(11) 
C10 0.091(15) 0.059(12) 0.086(15) -0.020(11) 0.018(12) -0.016(11) 
C11 0.046(7) 0.059(9) 0.051(9) -0.011(9) 0.001(6) 0.001(8) 
C12 0.068(10) 0.079(14) 0.044(9) -0.015(8) 0.004(8) -0.003(9) 
C13 0.091(15) 0.104(17) 0.051(11) -0.003(12) -0.013(10) -0.003(14) 
C14 0.059(11) 0.247(42) 0.070(14) -0.067(20) -0.005(10) -0.048(18) 
C15 0.140(22) 0.091(18) 0.064(13) -0.019(13) -0.008(14) -0.020(17) 
C16 0.055(9) 0.043(9) 0.058(10) -0.016(7) 0.001(8) 0.012(7) 
C17 0.089(13) 0.093(16) 0.045(10) -0.020(10) 0.022(9) 0.007(12) 
C18 0.092(15) 0.132(23) 0.060(13) -0.045(15) 0.011(11) -0.014(16) 
C19 0.086(12) 0.046(10) 0.081(13) -0.012(10) 0.024(10) 0.007(10) 
C20 0.089(13) 0.036(9) 0.064(11) -0.020(8) 0.022(10) 0.011(8) 
C21 0.035(6) 0.043(7) 0.033(7) -0.005(6) 0.008(5) 0.005(6) 
C22 0.031(7) 0.059(9) 0.054(9) 0.009(8) 0.001(6) 0.005(6) 
C23 0.040(8) 0.062(11) 0.088(14) -0.017(10) 0.002(8) 0.005(7) 
C24 0.053(9) 0.057(11) 0.090(15) -0.019(10) -0.013(10) 0.007(8) 
C25 0.100(16) 0.070(13) 0.050(10) 0.004(10) -0.006(10) -0.006(12) 
C26 0.062(10) 0.054(10) 0.053(10) -0.005(8) 0.000(8) 0.003(8) 
C27 0.025(6) 0.031(7) 0.059(9) 0.003(6) -0.003(6) 0.002(5) 
C28 0.045(10) 0.093(17) 0.186(29) 0.072(19) -0.020(14) -0.020(10) 
C29 0.078(12) 0.076(13) 0.085(14) 0.015(13) 0.012(10) -0.027(12) 
C30 0.062(10) 0.085(15) 0.076(13) 0.019(11) 0.015(9) -0.026(10) 
C31 0.055(9) 0.097(16) 0.084(13) -0.011(13) 0.022(9) -0.023(11) 
C32 0.079(13) 0.070(13) 0.079(14) 0.022(11) 0.005(11) -0.025(11) 
C33 0.042(7) 0.043(8) 0.040(7) -0.002(6) 0.012(6) 0.001(6) 
C34 0.056(9) 0.093(14) 0.054(10) 0.019(10) 0.026(8) 0.006(10) 
C35 0.075(14) 0.114(20) 0.145(26) 0.042(19) 0.057(16) 0.043(14) 
C36 0.123(21) 0.091(17) 0.118(22) 0.031(17) 0.067(19) 0.053(17) 
C37 0.167(27) 0.093(16) 0.061(13) -0.006(12) 0.078(16) 0.021(18) 
C38 0.074(11) 0.045(9) 0.074(12) 0.007(9) 0.012(9) 0.013(8) 
C39 0.080(11) 0.037(7) 0.045(8) -0.011(7) 0.024(8) 0.001(7) 
C40 0.088(16) 0.089(17) 0.108(19) -0.050(15) -0.005(14) -0.022(13) 
C41 0.091(16) 0.068(14) 0.116(21) -0.023(14) -0.014(15) 0.008(13) 
C42 0.098(15) 0.037(9) 0.112(19) 0.011(11) -0.047(15) -0.027(10) 
C43 0.086(15) 0.059(12) 0.096(17) 0.003(12) 0.004(13) -0.016(11) 
C44 0.057(10) 0.070(12) 0.073(13) -0.015(10) 0.009(9) -0.023(9) 
C45 0.063(9) 0.029(7) 0.057(10) 0.005(7) -0.002(8) 0.000(7) 
C46 0.053(9) 0.097(14) 0.043(9) 0.018(9) 0.015(7) 0.005(8) 
C47 0.087(14) 0.122(20) 0.041(10) 0.015(11) -0.004(10) -0.014(14) 
C48 0.087(14) 0.082(15) 0.072(14) 0.040(12) 0.003(11) 0.001(12) 
C49 0.080(13) 0.042(10) 0.130(22) 0.037(12) -0.024(14) 0.009(9) 
C50 0.073(11) 0.034(9) 0.086(14) 0.012(9) -0.003(10) -0.001(8) 
C51 0.048(8) 0.045(8) 0.049(9) 0.008(7) -0.001(7) -0.002(6) 
  
_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 
Ru C 1.829(14) . ? 
Ru P1 2.277(4) . ? 
Ru P2 2.405(4) . ? 
Ru P3 2.416(4) . ? 
Ru Cl1 2.454(4) . ? 
Ru Cl2 2.469(4) . ? 
Hg C5 2.049(15) . ? 
Hg P1 2.377(4) . ? 
Fe C8 2.00(2) . ? 
Fe C2 2.02(2) . ? 
Fe C7 2.02(2) . ? 
Fe C4 2.03(2) . ? 
Fe C6 2.04(2) . ? 
Fe C3 2.04(2) . ? 
Fe C1 2.05(2) . ? 
Fe C10 2.06(2) . ? 
Fe C9 2.07(2) . ? 
Fe C5 2.07(2) . ? 
P1 C11 1.69(2) . ? 
P2 C21 1.838(8) . ? 
P2 C27 1.848(8) . ? 
P2 C33 1.860(8) . ? 
P3 C51 1.845(8) . ? 
P3 C45 1.855(9) . ? 
P3 C39 1.857(9) . ? 
C O 1.14(2) . ? 
C1 C2 1.40(3) . ? 
C1 C5 1.41(2) . ? 
C2 C3 1.40(3) . ? 
C3 C4 1.40(3) . ? 
C4 C5 1.42(3) . ? 
C6 C7 1.36(4) . ? 
C6 C10 1.37(3) . ? 
C7 C8 1.32(4) . ? 
C8 C9 1.45(4) . ? 
C9 C10 1.37(3) . ? 
C11 C12 1.47(2) . ? 
C12 C13 1.53(3) . ? 
C12 C14 1.54(3) . ? 
C12 C15 1.59(3) . ? 
C16 C17 1.39 . ? 
C16 C21 1.39 . ? 
C17 C18 1.39 . ? 
C18 C19 1.39 . ? 
C19 C20 1.39 . ? 
C20 C21 1.39 . ? 
C22 C23 1.39 . ? 
C22 C27 1.39 . ? 
C23 C24 1.39 . ? 
C24 C25 1.39 . ? 
C25 C26 1.39 . ? 
C26 C27 1.39 . ? 
C28 C29 1.39 . ? 
C28 C33 1.39 . ? 
C29 C30 1.39 . ? 
C30 C31 1.39 . ? 
C31 C32 1.39 . ? 
C32 C33 1.39 . ? 
C34 C35 1.39 . ? 
C34 C39 1.39 . ? 
C35 C36 1.39 . ? 
C36 C37 1.39 . ? 
C37 C38 1.39 . ? 
C38 C39 1.39 . ? 
C40 C41 1.39 . ? 
C40 C45 1.39 . ? 
C41 C42 1.39 . ? 
C42 C43 1.39 . ? 
C43 C44 1.39 . ? 
C44 C45 1.39 . ? 
C46 C47 1.39 . ? 
C46 C51 1.39 . ? 
C47 C48 1.39 . ? 
C48 C49 1.39 . ? 
C49 C50 1.39 . ? 
C50 C51 1.39 . ? 
  
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 
C Ru P1 92.9(5) . . ? 
C Ru P2 90.1(5) . . ? 
P1 Ru P2 93.48(13) . . ? 
C Ru P3 91.0(5) . . ? 
P1 Ru P3 88.83(13) . . ? 
P2 Ru P3 177.37(14) . . ? 
C Ru Cl1 89.2(5) . . ? 
P1 Ru Cl1 176.7(2) . . ? 
P2 Ru Cl1 89.09(13) . . ? 
P3 Ru Cl1 88.56(13) . . ? 
C Ru Cl2 175.7(5) . . ? 
P1 Ru Cl2 84.10(14) . . ? 
P2 Ru Cl2 86.92(13) . . ? 
P3 Ru Cl2 92.07(13) . . ? 
Cl1 Ru Cl2 93.95(15) . . ? 
C5 Hg P1 175.2(5) . . ? 
C8 Fe C2 121.9(10) . . ? 
C8 Fe C7 38.4(12) . . ? 
C2 Fe C7 109.1(10) . . ? 
C8 Fe C4 125.8(12) . . ? 
C2 Fe C4 67.3(8) . . ? 
C7 Fe C4 160.6(11) . . ? 
C8 Fe C6 65.6(11) . . ? 
C2 Fe C6 125.0(8) . . ? 
C7 Fe C6 39.1(10) . . ? 
C4 Fe C6 158.6(9) . . ? 
C8 Fe C3 108.6(9) . . ? 
C2 Fe C3 40.2(8) . . ? 
C7 Fe C3 124.6(10) . . ? 
C4 Fe C3 40.2(8) . . ? 
C6 Fe C3 160.2(8) . . ? 
C8 Fe C1 157.2(12) . . ? 
C2 Fe C1 40.2(8) . . ? 
C7 Fe C1 124.1(12) . . ? 
C4 Fe C1 66.4(9) . . ? 
C6 Fe C1 110.3(10) . . ? 
C3 Fe C1 67.1(8) . . ? 
C8 Fe C10 67.1(10) . . ? 
C2 Fe C10 160.3(10) . . ? 
C7 Fe C10 66.0(10) . . ? 
C4 Fe C10 123.9(9) . . ? 
C6 Fe C10 39.1(9) . . ? 
C3 Fe C10 158.6(9) . . ? 
C1 Fe C10 125.2(9) . . ? 
C8 Fe C9 41.9(11) . . ? 
C2 Fe C9 159.1(10) . . ? 
C7 Fe C9 66.8(12) . . ? 
C4 Fe C9 109.3(10) . . ? 
C6 Fe C9 65.7(10) . . ? 
C3 Fe C9 123.8(9) . . ? 
C1 Fe C9 159.3(9) . . ? 
C10 Fe C9 38.8(10) . . ? 
C8 Fe C5 161.6(13) . . ? 
C2 Fe C5 68.3(7) . . ? 
C7 Fe C5 158.0(11) . . ? 
C4 Fe C5 40.4(7) . . ? 
C6 Fe C5 123.3(9) . . ? 
C3 Fe C5 68.4(7) . . ? 
C1 Fe C5 39.9(7) . . ? 
C10 Fe C5 108.7(8) . . ? 
C9 Fe C5 123.5(9) . . ? 
C11 P1 Ru 126.1(5) . . ? 
C11 P1 Hg 118.3(5) . . ? 
Ru P1 Hg 115.6(2) . . ? 
C21 P2 C27 101.9(5) . . ? 
C21 P2 C33 101.3(5) . . ? 
C27 P2 C33 106.3(5) . . ? 
C21 P2 Ru 120.3(4) . . ? 
C27 P2 Ru 110.4(4) . . ? 
C33 P2 Ru 115.1(4) . . ? 
C51 P3 C45 97.7(6) . . ? 
C51 P3 C39 105.6(5) . . ? 
C45 P3 C39 108.4(5) . . ? 
C51 P3 Ru 120.4(4) . . ? 
C45 P3 Ru 115.5(4) . . ? 
C39 P3 Ru 108.3(4) . . ? 
O C Ru 177.6(15) . . ? 
C2 C1 C5 110.1(20) . . ? 
C2 C1 Fe 68.8(11) . . ? 
C5 C1 Fe 71.1(12) . . ? 
C3 C2 C1 108.1(17) . . ? 
C3 C2 Fe 70.9(10) . . ? 
C1 C2 Fe 71.0(11) . . ? 
C2 C3 C4 106.8(17) . . ? 
C2 C3 Fe 69.0(11) . . ? 
C4 C3 Fe 69.4(10) . . ? 
C3 C4 C5 110.4(17) . . ? 
C3 C4 Fe 70.4(11) . . ? 
C5 C4 Fe 71.4(11) . . ? 
C1 C5 C4 104.6(16) . . ? 
C1 C5 Hg 124.8(14) . . ? 
C4 C5 Hg 130.6(14) . . ? 
C1 C5 Fe 69.0(10) . . ? 
C4 C5 Fe 68.2(10) . . ? 
Hg C5 Fe 126.4(9) . . ? 
C7 C6 C10 109.0(25) . . ? 
C7 C6 Fe 69.8(13) . . ? 
C10 C6 Fe 71.3(12) . . ? 
C8 C7 C6 109.2(26) . . ? 
C8 C7 Fe 69.7(14) . . ? 
C6 C7 Fe 71.1(12) . . ? 
C7 C8 C9 108.2(24) . . ? 
C7 C8 Fe 71.9(14) . . ? 
C9 C8 Fe 71.6(12) . . ? 
C10 C9 C8 105.0(24) . . ? 
C10 C9 Fe 70.4(13) . . ? 
C8 C9 Fe 66.5(12) . . ? 
C9 C10 C6 108.5(24) . . ? 
C9 C10 Fe 70.8(14) . . ? 
C6 C10 Fe 69.6(12) . . ? 
C12 C11 P1 133.6(13) . . ? 
C11 C12 C13 110.7(17) . . ? 
C11 C12 C14 115.0(15) . . ? 
C13 C12 C14 108.4(20) . . ? 
C11 C12 C15 106.2(17) . . ? 
C13 C12 C15 107.3(18) . . ? 
C14 C12 C15 108.9(21) . . ? 
C17 C16 C21 120.0 . . ? 
C18 C17 C16 120.0 . . ? 
C19 C18 C17 120.0 . . ? 
C18 C19 C20 120.0 . . ? 
C19 C20 C21 120.0 . . ? 
C20 C21 C16 120.0 . . ? 
C20 C21 P2 117.9(6) . . ? 
C16 C21 P2 121.9(6) . . ? 
C23 C22 C27 120.0 . . ? 
C24 C23 C22 120.0 . . ? 
C23 C24 C25 120.0 . . ? 
C24 C25 C26 120.0 . . ? 
C25 C26 C27 120.0 . . ? 
C26 C27 C22 120.0 . . ? 
C26 C27 P2 121.5(6) . . ? 
C22 C27 P2 118.0(6) . . ? 
C29 C28 C33 120.0 . . ? 
C30 C29 C28 120.0 . . ? 
C31 C30 C29 120.0 . . ? 
C32 C31 C30 120.0 . . ? 
C31 C32 C33 120.0 . . ? 
C32 C33 C28 120.0 . . ? 
C32 C33 P2 117.1(6) . . ? 
C28 C33 P2 122.8(6) . . ? 
C35 C34 C39 120.0 . . ? 
C36 C35 C34 120.0 . . ? 
C35 C36 C37 120.0 . . ? 
C38 C37 C36 120.0 . . ? 
C39 C38 C37 120.0 . . ? 
C38 C39 C34 120.0 . . ? 
C38 C39 P3 121.0(7) . . ? 
C34 C39 P3 118.5(7) . . ? 
C41 C40 C45 120.0 . . ? 
C42 C41 C40 120.0 . . ? 
C43 C42 C41 120.0 . . ? 
C42 C43 C44 120.0 . . ? 
C45 C44 C43 120.0 . . ? 
C44 C45 C40 120.0 . . ? 
C44 C45 P3 116.6(7) . . ? 
C40 C45 P3 123.4(7) . . ? 
C47 C46 C51 120.0 . . ? 
C48 C47 C46 120.0 . . ? 
C47 C48 C49 120.0 . . ? 
C50 C49 C48 120.0 . . ? 
C49 C50 C51 120.0 . . ? 
C50 C51 C46 120.0 . . ? 
C50 C51 P3 119.6(6) . . ? 
C46 C51 P3 120.4(6) . . ? 
  
_refine_diff_density_max    1.328 
_refine_diff_density_min   -0.724 
_refine_diff_density_rms    0.167 
  



#-------------------------------------------------------------
#Dr. Andrew J. P. White,
#Chemical Crystallography Laboratory, Department of Chemistry,
#Imperial College of Science, Technology & Medicine,
#South Kensington, London, SW7 2AY, UK.
#-------------------------------------------------------------