# Copyright The Royal Society of Chemistry, 1998.

# Crystal Data for Complex 1, [Ru2(m-dppm)2(m-CO)(CO)4]

 
data_h1022 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C56.50 H47 O5.50 P4 Ru2' 
_chemical_formula_weight          1139.96 
_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' 
 'Ru'  'Ru'  -1.2594   0.8363 
 '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                    11.989(2) 
_cell_length_b                    22.496(3) 
_cell_length_c                    22.188(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.94(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      5782.1(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     22 
_cell_measurement_theta_min       1.80 
_cell_measurement_theta_max       12.48 
  
_exptl_crystal_description        rod 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.310 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2312 
_exptl_absorpt_coefficient_mu     0.676 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.3120 
_exptl_absorpt_correction_T_max   0.3390 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       295(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  197 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9962 
_diffrn_reflns_av_R_equivalents   0.0677 
_diffrn_reflns_av_sigmaI/netI     0.1747 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          1.76 
_diffrn_reflns_theta_max          23.00 
_reflns_number_total              8044 
_reflns_number_observed           3710 
_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 1424 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^)+(0.1157P)^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      SHELXL 
_refine_ls_extinction_coef        0.00060(15) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6620 
_refine_ls_number_parameters      632 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.1995 
_refine_ls_R_factor_obs           0.0834 
_refine_ls_wR_factor_all          0.2783 
_refine_ls_wR_factor_obs          0.1931 
_refine_ls_goodness_of_fit_all    1.035 
_refine_ls_goodness_of_fit_obs    1.216 
_refine_ls_restrained_S_all       1.158 
_refine_ls_restrained_S_obs       1.214 
_refine_ls_shift/esd_max          -0.007 
_refine_ls_shift/esd_mean         0.001 
  
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 
Ru1 Ru 0.39444(10) 0.48023(5) 0.15558(5) 0.0322(4) Uani 1 d . . 
Ru2 Ru 0.29865(10) 0.47449(5) 0.26298(5) 0.0360(4) Uani 1 d . . 
P1 P 0.3210(3) 0.3861(2) 0.1210(2) 0.0336(10) Uani 1 d . . 
P2 P 0.4901(3) 0.5697(2) 0.1915(2) 0.0357(10) Uani 1 d . . 
P3 P 0.2170(3) 0.3808(2) 0.2327(2) 0.0356(10) Uani 1 d . . 
P4 P 0.3746(4) 0.5675(2) 0.2968(2) 0.0404(11) Uani 1 d . . 
O1 O 0.6227(11) 0.4131(6) 0.2099(7) 0.094(5) Uani 1 d . . 
O2 O 0.3627(12) 0.5223(6) 0.0228(5) 0.079(4) Uani 1 d . . 
O3 O 0.5260(11) 0.4128(6) 0.3330(5) 0.076(4) Uani 1 d . . 
O4 O 0.1235(13) 0.4971(6) 0.3358(7) 0.103(6) Uani 1 d . . 
O5 O 0.1495(9) 0.5320(5) 0.1427(5) 0.053(3) Uani 1 d . . 
C1 C 0.5411(16) 0.4377(7) 0.1916(8) 0.054(5) Uani 1 d . . 
C2 C 0.3720(14) 0.5071(7) 0.0723(8) 0.050(4) Uani 1 d . . 
C3 C 0.4436(16) 0.4367(8) 0.3076(8) 0.054(5) Uani 1 d . . 
C4 C 0.1873(15) 0.4889(7) 0.3069(8) 0.059(5) Uani 1 d . . 
C5 C 0.2350(14) 0.5089(6) 0.1712(7) 0.038(4) Uani 1 d . . 
C6 C 0.2951(13) 0.3403(7) 0.1852(7) 0.045(4) Uani 1 d . . 
H6A H 0.2512(13) 0.3054(7) 0.1679(7) 0.054 Uiso 1 calc R . 
H6B H 0.3686(13) 0.3271(7) 0.2115(7) 0.054 Uiso 1 calc R . 
C7 C 0.5088(12) 0.5825(7) 0.2763(6) 0.045(4) Uani 1 d . . 
H7A H 0.5691(12) 0.5567(7) 0.3001(6) 0.054 Uiso 1 calc R . 
H7B H 0.5320(12) 0.6234(7) 0.2865(6) 0.054 Uiso 1 calc R . 
C11 C 0.1897(13) 0.3783(6) 0.0586(6) 0.034(4) Uani 1 d . . 
C12 C 0.1545(15) 0.3252(7) 0.0318(8) 0.062(5) Uani 1 d . . 
H12A H 0.1953(15) 0.2911(7) 0.0477(8) 0.075 Uiso 1 calc R . 
C13 C 0.0573(16) 0.3205(8) -0.0197(8) 0.065(5) Uani 1 d . . 
H13A H 0.0363(16) 0.2833(8) -0.0372(8) 0.078 Uiso 1 calc R . 
C14 C -0.0060(15) 0.3680(8) -0.0445(8) 0.064(5) Uani 1 d . . 
H14A H -0.0711(15) 0.3641(8) -0.0777(8) 0.077 Uiso 1 calc R . 
C15 C 0.0289(14) 0.4218(8) -0.0190(8) 0.064(5) Uani 1 d . . 
H15A H -0.0115(14) 0.4556(8) -0.0363(8) 0.077 Uiso 1 calc R . 
C16 C 0.1259(14) 0.4279(7) 0.0338(7) 0.054(5) Uani 1 d . . 
H16A H 0.1462(14) 0.4652(7) 0.0514(7) 0.064 Uiso 1 calc R . 
C21 C 0.4156(11) 0.3402(6) 0.0891(6) 0.032(4) Uani 1 d . . 
C22 C 0.4268(14) 0.2774(7) 0.0999(7) 0.055(5) Uani 1 d . . 
H22A H 0.3900(14) 0.2587(7) 0.1268(7) 0.066 Uiso 1 calc R . 
C23 C 0.4961(15) 0.2445(8) 0.0682(8) 0.067(6) Uani 1 d . . 
H23A H 0.5058(15) 0.2039(8) 0.0758(8) 0.080 Uiso 1 calc R . 
C24 C 0.5482(15) 0.2704(8) 0.0276(8) 0.060(5) Uani 1 d . . 
H24A H 0.5922(15) 0.2479(8) 0.0071(8) 0.072 Uiso 1 calc R . 
C25 C 0.5351(17) 0.3299(7) 0.0174(8) 0.066(5) Uani 1 d . . 
H25A H 0.5701(17) 0.3477(7) -0.0108(8) 0.079 Uiso 1 calc R . 
C26 C 0.4705(13) 0.3650(7) 0.0479(7) 0.045(4) Uani 1 d . . 
H26A H 0.4647(13) 0.4056(7) 0.0403(7) 0.054 Uiso 1 calc R . 
C31 C 0.4373(14) 0.6418(6) 0.1594(7) 0.038(4) Uani 1 d . . 
C32 C 0.3251(14) 0.6475(7) 0.1198(8) 0.050(4) Uani 1 d . . 
H32A H 0.2778(14) 0.6144(7) 0.1085(8) 0.060 Uiso 1 calc R . 
C33 C 0.2874(17) 0.7032(8) 0.0984(9) 0.072(6) Uani 1 d . . 
H33A H 0.2136(17) 0.7067(8) 0.0720(9) 0.086 Uiso 1 calc R . 
C34 C 0.3518(17) 0.7539(8) 0.1136(9) 0.065(5) Uani 1 d . . 
H34A H 0.3227(17) 0.7909(8) 0.0988(9) 0.078 Uiso 1 calc R . 
C35 C 0.4625(19) 0.7474(8) 0.1523(9) 0.072(6) Uani 1 d . . 
H35A H 0.5090(19) 0.7808(8) 0.1631(9) 0.086 Uiso 1 calc R . 
C36 C 0.5068(15) 0.6909(6) 0.1758(7) 0.049(4) Uani 1 d . . 
H36A H 0.5810(15) 0.6873(6) 0.2017(7) 0.058 Uiso 1 calc R . 
C41 C 0.6385(13) 0.5714(6) 0.1837(7) 0.038(4) Uani 1 d . . 
C42 C 0.6526(14) 0.5716(7) 0.1204(7) 0.056(5) Uani 1 d . . 
H42A H 0.5883(14) 0.5729(7) 0.0863(7) 0.067 Uiso 1 calc R . 
C43 C 0.7611(15) 0.5699(8) 0.1116(9) 0.065(5) Uani 1 d . . 
H43A H 0.7694(15) 0.5700(8) 0.0711(9) 0.078 Uiso 1 calc R . 
C44 C 0.8611(18) 0.5678(8) 0.1617(9) 0.067(5) Uani 1 d . . 
H44A H 0.9345(18) 0.5663(8) 0.1549(9) 0.080 Uiso 1 calc R . 
C45 C 0.8457(15) 0.5682(7) 0.2202(8) 0.059(5) Uani 1 d . . 
H45A H 0.9110(15) 0.5679(7) 0.2537(8) 0.071 Uiso 1 calc R . 
C46 C 0.7365(14) 0.5690(8) 0.2334(7) 0.055(5) Uani 1 d . . 
H46A H 0.7303(14) 0.5680(8) 0.2744(7) 0.065 Uiso 1 calc R . 
C51 C 0.0636(14) 0.3741(7) 0.1884(7) 0.048(4) Uani 1 d . . 
C52 C 0.0182(16) 0.3260(9) 0.1563(9) 0.076(6) Uani 1 d . . 
H52A H 0.0665(16) 0.2939(9) 0.1550(9) 0.091 Uiso 1 calc R . 
C53 C -0.0940(19) 0.3214(10) 0.1257(10) 0.091(7) Uani 1 d . . 
H53A H -0.1219(19) 0.2869(10) 0.1039(10) 0.109 Uiso 1 calc R . 
C54 C -0.1658(16) 0.3675(10) 0.1270(11) 0.085(7) Uani 1 d . . 
H54A H -0.2430(16) 0.3658(10) 0.1047(11) 0.101 Uiso 1 calc R . 
C55 C -0.1240(20) 0.4159(10) 0.1609(14) 0.141(12) Uani 1 d . . 
H55A H -0.1734(20) 0.4471(10) 0.1635(14) 0.169 Uiso 1 calc R . 
C56 C -0.0108(15) 0.4197(8) 0.1913(10) 0.086(7) Uani 1 d . . 
H56A H 0.0168(15) 0.4535(8) 0.2144(10) 0.103 Uiso 1 calc R . 
C61 C 0.2280(12) 0.3279(7) 0.2971(7) 0.037(4) Uani 1 d . . 
C62 C 0.2008(15) 0.2693(7) 0.2874(8) 0.058(5) Uani 1 d . . 
H62A H 0.1749(15) 0.2561(7) 0.2464(8) 0.069 Uiso 1 calc R . 
C63 C 0.2093(17) 0.2287(9) 0.3342(9) 0.070(6) Uani 1 d . . 
H63A H 0.1868(17) 0.1894(9) 0.3253(9) 0.083 Uiso 1 calc R . 
C64 C 0.2505(17) 0.2468(8) 0.3926(11) 0.077(6) Uani 1 d . . 
H64A H 0.2624(17) 0.2193(8) 0.4249(11) 0.092 Uiso 1 calc R . 
C65 C 0.2760(20) 0.3061(10) 0.4061(9) 0.096(7) Uani 1 d . . 
H65A H 0.3031(20) 0.3180(10) 0.4475(9) 0.116 Uiso 1 calc R . 
C66 C 0.2619(17) 0.3477(7) 0.3594(7) 0.066(6) Uani 1 d . . 
H66A H 0.2744(17) 0.3878(7) 0.3687(7) 0.079 Uiso 1 calc R . 
C71 C 0.2863(15) 0.6341(7) 0.2713(7) 0.046(4) Uani 1 d . . 
C72 C 0.1685(15) 0.6286(8) 0.2464(8) 0.057(5) Uani 1 d . . 
H72A H 0.1362(15) 0.5909(8) 0.2397(8) 0.069 Uiso 1 calc R . 
C73 C 0.0980(20) 0.6773(9) 0.2315(10) 0.087(7) Uani 1 d . . 
H73A H 0.0194(20) 0.6729(9) 0.2135(10) 0.104 Uiso 1 calc R . 
C74 C 0.1451(19) 0.7312(11) 0.2434(10) 0.093(8) Uani 1 d . . 
H74A H 0.0973(19) 0.7643(11) 0.2344(10) 0.112 Uiso 1 calc R . 
C75 C 0.2629(22) 0.7398(8) 0.2689(10) 0.086(7) Uani 1 d . . 
H75A H 0.2932(22) 0.7780(8) 0.2755(10) 0.104 Uiso 1 calc R . 
C76 C 0.3344(16) 0.6905(7) 0.2841(7) 0.056(5) Uani 1 d . . 
H76A H 0.4129(16) 0.6950(7) 0.3025(7) 0.068 Uiso 1 calc R . 
C81 C 0.4224(16) 0.5782(7) 0.3843(7) 0.051(5) Uani 1 d . . 
C82 C 0.3360(19) 0.6008(8) 0.4118(9) 0.080(6) Uani 1 d . . 
H82A H 0.2626(19) 0.6112(8) 0.3883(9) 0.096 Uiso 1 calc R . 
C83 C 0.3707(28) 0.6064(10) 0.4790(10) 0.115(11) Uani 1 d . . 
H83A H 0.3198(28) 0.6212(10) 0.5006(10) 0.138 Uiso 1 calc R . 
C84 C 0.4807(28) 0.5893(12) 0.5104(10) 0.110(11) Uani 1 d . . 
H84A H 0.5048(28) 0.5938(12) 0.5534(10) 0.133 Uiso 1 calc R . 
C85 C 0.5513(26) 0.5669(12) 0.4804(10) 0.122(11) Uani 1 d . . 
H85A H 0.6231(26) 0.5540(12) 0.5039(10) 0.147 Uiso 1 calc R . 
C86 C 0.5284(19) 0.5612(8) 0.4187(8) 0.073(6) Uani 1 d . . 
H86A H 0.5831(19) 0.5460(8) 0.3998(8) 0.088 Uiso 1 calc R . 
C100 C 0.1390(28) 0.1618(13) 0.1093(13) 0.046(7) Uani 0.50 d PDU
. 
O100 O 0.2011(23) 0.1877(10) 0.1465(10) 0.069(7) Uani 0.50 d PU .

C101 C 0.0236(32) 0.1520(17) 0.1135(16) 0.080(10) Uani 0.50 d PDU
. 
H10A H 0.0117(32) 0.1725(17) 0.1493(16) 0.120 Uiso 0.50 calc PR .

H10B H 0.0113(32) 0.1102(17) 0.1176(16) 0.120 Uiso 0.50 calc PR .

H10C H -0.0297(32) 0.1667(17) 0.0765(16) 0.120 Uiso 0.50 calc PR
. 
C102 C 0.1725(33) 0.1343(18) 0.0583(15) 0.086(13) Uani 0.50 d PDU
. 
H10D H 0.2514(33) 0.1441(18) 0.0605(15) 0.129 Uiso 0.50 calc PR .

H10E H 0.1238(33) 0.1484(18) 0.0196(15) 0.129 Uiso 0.50 calc PR .

H10F H 0.1648(33) 0.0919(18) 0.0607(15) 0.129 Uiso 0.50 calc PR .

  
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 
Ru1 0.0348(8) 0.0306(7) 0.0297(7) 0.0002(6) 0.0058(6) -0.0036(7) 
Ru2 0.0438(8) 0.0311(7) 0.0350(7) -0.0029(6) 0.0137(6) -0.0056(7)

P1 0.038(3) 0.029(2) 0.032(2) 0.001(2) 0.006(2) 0.004(2) 
P2 0.036(2) 0.038(2) 0.034(2) 0.001(2) 0.008(2) -0.003(2) 
P3 0.040(3) 0.032(2) 0.036(2) 0.001(2) 0.013(2) -0.003(2) 
P4 0.048(3) 0.036(2) 0.038(2) -0.005(2) 0.013(2) -0.006(2) 
O1 0.047(9) 0.089(11) 0.138(13) -0.012(10) 0.008(9) 0.033(8) 
O2 0.110(11) 0.080(9) 0.038(7) 0.009(7) 0.004(7) -0.025(9) 
O3 0.074(10) 0.099(11) 0.044(8) 0.019(7) -0.005(7) 0.012(9) 
O4 0.114(12) 0.092(11) 0.138(13) -0.033(9) 0.098(11) -0.020(9) 
O5 0.043(7) 0.063(8) 0.050(7) 0.007(6) 0.004(6) 0.007(6) 
C1 0.045(12) 0.044(11) 0.070(12) -0.020(9) 0.007(10) 0.001(10) 
C2 0.045(11) 0.045(10) 0.052(11) 0.004(9) 0.000(9) 0.005(8) 
C3 0.056(12) 0.055(12) 0.048(11) -0.003(9) 0.010(10) -0.008(10) 
C4 0.057(12) 0.044(11) 0.077(13) -0.025(10) 0.020(10) -0.019(9) 
C5 0.043(10) 0.032(9) 0.038(9) -0.006(7) 0.008(8) -0.024(8) 
C6 0.039(10) 0.042(10) 0.045(9) -0.002(8) -0.004(8) 0.000(8) 
C7 0.041(10) 0.061(11) 0.030(8) -0.001(8) 0.004(7) 0.008(9) 
C11 0.054(10) 0.022(8) 0.025(8) -0.008(7) 0.007(7) 0.004(8) 
C12 0.065(13) 0.040(11) 0.062(11) 0.002(9) -0.021(10) 0.014(10) 
C13 0.072(14) 0.041(11) 0.082(14) -0.016(10) 0.020(12) -0.023(11)

C14 0.052(12) 0.048(12) 0.081(14) -0.018(11) -0.004(10)
-0.015(10) 
C15 0.046(11) 0.066(13) 0.070(12) 0.005(11) -0.004(10) 0.024(10) 
C16 0.057(11) 0.039(10) 0.053(10) -0.011(8) -0.008(9) 0.010(9) 
C21 0.021(8) 0.036(9) 0.038(9) 0.008(7) 0.004(7) -0.003(7) 
C22 0.072(13) 0.036(10) 0.070(12) 0.009(9) 0.040(10) 0.006(9) 
C23 0.071(13) 0.040(10) 0.081(14) -0.012(10) 0.002(12) 0.033(10) 
C24 0.074(13) 0.070(14) 0.049(11) 0.012(10) 0.039(10) 0.014(11) 
C25 0.100(16) 0.040(11) 0.059(12) 0.029(9) 0.025(11) -0.007(11) 
C26 0.060(11) 0.032(9) 0.050(10) -0.003(8) 0.027(9) 0.005(9) 
C31 0.046(11) 0.033(9) 0.041(9) -0.006(7) 0.023(8) -0.007(8) 
C32 0.042(11) 0.039(10) 0.071(12) 0.005(9) 0.016(10) 0.005(9) 
C33 0.062(13) 0.054(13) 0.091(15) 0.027(11) 0.006(11) 0.012(11) 
C34 0.070(15) 0.054(13) 0.081(14) 0.012(11) 0.040(12) 0.026(12) 
C35 0.109(19) 0.042(12) 0.076(14) -0.003(10) 0.047(14) -0.006(12)

C36 0.059(12) 0.032(10) 0.059(11) -0.006(8) 0.021(9) -0.003(9) 
C41 0.037(9) 0.019(8) 0.056(10) -0.009(7) 0.007(8) -0.004(7) 
C42 0.046(11) 0.069(12) 0.049(11) -0.006(9) 0.007(9) -0.005(10) 
C43 0.040(12) 0.091(15) 0.072(13) -0.009(11) 0.030(11) -0.002(11)

C44 0.073(15) 0.062(13) 0.079(14) -0.006(11) 0.044(13) -0.003(11)

C45 0.043(11) 0.055(11) 0.065(13) 0.006(9) -0.013(10) 0.012(10) 
C46 0.040(11) 0.073(13) 0.048(10) 0.010(9) 0.004(9) -0.001(10) 
C51 0.054(11) 0.048(11) 0.045(10) -0.009(9) 0.020(9) -0.011(10) 
C52 0.043(13) 0.066(14) 0.106(16) -0.025(12) -0.004(12) 0.002(11)

C53 0.069(16) 0.088(17) 0.110(17) -0.047(14) 0.012(14) -0.032(14)

C54 0.031(12) 0.088(17) 0.126(19) 0.024(15) 0.005(12) -0.007(13) 
C55 0.059(17) 0.058(15) 0.268(35) -0.045(19) -0.025(19) 0.000(13)

C56 0.038(12) 0.035(11) 0.170(22) -0.022(12) 0.003(13) -0.006(10)

C61 0.030(9) 0.043(10) 0.046(10) 0.011(8) 0.025(8) -0.001(8) 
C62 0.077(13) 0.039(11) 0.053(11) 0.011(9) 0.010(10) -0.005(10) 
C63 0.089(16) 0.060(13) 0.060(12) 0.006(11) 0.019(12) -0.002(12) 
C64 0.081(15) 0.043(12) 0.114(19) 0.029(12) 0.042(14) 0.000(11) 
C65 0.151(22) 0.101(19) 0.046(12) 0.010(12) 0.044(14) -0.001(17) 
C66 0.137(18) 0.037(10) 0.035(10) 0.005(8) 0.042(11) -0.010(11) 
C71 0.058(13) 0.039(10) 0.044(10) -0.007(8) 0.018(9) -0.006(9) 
C72 0.058(13) 0.037(11) 0.078(13) -0.006(9) 0.018(10) 0.001(10) 
C73 0.103(18) 0.039(12) 0.135(20) 0.002(13) 0.062(16) 0.007(14) 
C74 0.061(15) 0.100(21) 0.126(20) 0.035(16) 0.039(15) 0.048(15) 
C75 0.137(22) 0.020(10) 0.121(18) -0.001(11) 0.068(17) 0.011(13) 
C76 0.065(13) 0.055(12) 0.056(11) -0.023(9) 0.029(10) -0.024(11) 
C81 0.074(13) 0.042(10) 0.042(10) -0.013(8) 0.025(10) -0.025(10) 
C82 0.109(17) 0.075(14) 0.074(14) -0.003(11) 0.058(13) -0.016(13)

C83 0.222(32) 0.098(19) 0.063(16) -0.052(15) 0.107(19) -0.090(22)

C84 0.173(30) 0.114(22) 0.033(14) 0.001(14) 0.004(17) -0.065(22) 
C85 0.179(29) 0.154(26) 0.032(13) -0.015(14) 0.025(16) -0.046(22)

C86 0.090(16) 0.079(14) 0.044(12) -0.004(10) 0.008(11) -0.009(13)

C100 0.092(19) 0.019(17) 0.022(15) 0.030(10) 0.002(13) 0.040(15) 
O100 0.123(20) 0.052(15) 0.045(14) -0.007(11) 0.046(14)
-0.006(15) 
C101 0.116(22) 0.069(27) 0.059(23) -0.004(20) 0.030(21) 0.005(24)

C102 0.084(27) 0.096(32) 0.070(24) -0.039(21) 0.005(19) 0.027(25)

  
_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 
Ru1 C2 1.90(2) . ? 
Ru1 C1 1.98(2) . ? 
Ru1 C5 2.13(2) . ? 
Ru1 P1 2.346(4) . ? 
Ru1 P2 2.352(4) . ? 
Ru1 Ru2 2.903(2) . ? 
Ru2 C4 1.87(2) . ? 
Ru2 C3 1.96(2) . ? 
Ru2 C5 2.13(2) . ? 
Ru2 P4 2.327(4) . ? 
Ru2 P3 2.347(4) . ? 
P1 C21 1.807(14) . ? 
P1 C11 1.818(14) . ? 
P1 C6 1.847(15) . ? 
P2 C31 1.817(15) . ? 
P2 C41 1.832(15) . ? 
P2 C7 1.858(13) . ? 
P3 C6 1.824(15) . ? 
P3 C61 1.838(14) . ? 
P3 C51 1.85(2) . ? 
P4 C7 1.814(15) . ? 
P4 C71 1.84(2) . ? 
P4 C81 1.89(2) . ? 
O1 C1 1.11(2) . ? 
O2 C2 1.13(2) . ? 
O3 C3 1.14(2) . ? 
O4 C4 1.13(2) . ? 
O5 C5 1.18(2) . ? 
C11 C12 1.35(2) . ? 
C11 C16 1.38(2) . ? 
C12 C13 1.41(2) . ? 
C13 C14 1.34(2) . ? 
C14 C15 1.36(2) . ? 
C15 C16 1.43(2) . ? 
C21 C26 1.37(2) . ? 
C21 C22 1.43(2) . ? 
C22 C23 1.43(2) . ? 
C23 C24 1.35(2) . ? 
C24 C25 1.36(2) . ? 
C25 C26 1.40(2) . ? 
C31 C36 1.38(2) . ? 
C31 C32 1.41(2) . ? 
C32 C33 1.37(2) . ? 
C33 C34 1.37(2) . ? 
C34 C35 1.39(2) . ? 
C35 C36 1.42(2) . ? 
C41 C46 1.39(2) . ? 
C41 C42 1.46(2) . ? 
C42 C43 1.37(2) . ? 
C43 C44 1.41(2) . ? 
C44 C45 1.36(2) . ? 
C45 C46 1.41(2) . ? 
C51 C52 1.33(2) . ? 
C51 C56 1.37(2) . ? 
C52 C53 1.35(2) . ? 
C53 C54 1.35(3) . ? 
C54 C55 1.34(3) . ? 
C55 C56 1.35(2) . ? 
C61 C62 1.36(2) . ? 
C61 C66 1.41(2) . ? 
C62 C63 1.37(2) . ? 
C63 C64 1.33(2) . ? 
C64 C65 1.38(3) . ? 
C65 C66 1.37(2) . ? 
C71 C72 1.38(2) . ? 
C71 C76 1.39(2) . ? 
C72 C73 1.37(2) . ? 
C73 C74 1.33(3) . ? 
C74 C75 1.39(3) . ? 
C75 C76 1.39(2) . ? 
C81 C86 1.36(2) . ? 
C81 C82 1.42(2) . ? 
C82 C83 1.45(3) . ? 
C83 C84 1.38(3) . ? 
C84 C85 1.31(3) . ? 
C85 C86 1.33(2) . ? 
C100 O100 1.12(3) . ? 
C100 C101 1.43(3) . ? 
C100 C102 1.44(3) . ? 
  
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 Ru1 C1 115.8(7) . . ? 
C2 Ru1 C5 98.9(6) . . ? 
C1 Ru1 C5 145.3(7) . . ? 
C2 Ru1 P1 91.3(5) . . ? 
C1 Ru1 P1 85.1(5) . . ? 
C5 Ru1 P1 92.8(4) . . ? 
C2 Ru1 P2 89.5(5) . . ? 
C1 Ru1 P2 88.4(5) . . ? 
C5 Ru1 P2 93.8(4) . . ? 
P1 Ru1 P2 173.15(15) . . ? 
C2 Ru1 Ru2 145.8(5) . . ? 
C1 Ru1 Ru2 98.4(5) . . ? 
C5 Ru1 Ru2 47.0(4) . . ? 
P1 Ru1 Ru2 91.93(10) . . ? 
P2 Ru1 Ru2 91.22(10) . . ? 
C4 Ru2 C3 118.1(7) . . ? 
C4 Ru2 C5 107.9(7) . . ? 
C3 Ru2 C5 133.9(7) . . ? 
C4 Ru2 P4 87.1(5) . . ? 
C3 Ru2 P4 90.3(5) . . ? 
C5 Ru2 P4 89.7(4) . . ? 
C4 Ru2 P3 90.2(5) . . ? 
C3 Ru2 P3 90.3(5) . . ? 
C5 Ru2 P3 91.8(4) . . ? 
P4 Ru2 P3 177.17(15) . . ? 
C4 Ru2 Ru1 154.9(6) . . ? 
C3 Ru2 Ru1 86.9(5) . . ? 
C5 Ru2 Ru1 47.0(4) . . ? 
P4 Ru2 Ru1 91.13(11) . . ? 
P3 Ru2 Ru1 91.67(10) . . ? 
C21 P1 C11 98.9(6) . . ? 
C21 P1 C6 103.4(7) . . ? 
C11 P1 C6 104.4(7) . . ? 
C21 P1 Ru1 115.1(5) . . ? 
C11 P1 Ru1 120.9(5) . . ? 
C6 P1 Ru1 112.0(5) . . ? 
C31 P2 C41 101.1(7) . . ? 
C31 P2 C7 101.4(7) . . ? 
C41 P2 C7 103.0(7) . . ? 
C31 P2 Ru1 122.7(5) . . ? 
C41 P2 Ru1 112.7(5) . . ? 
C7 P2 Ru1 113.4(5) . . ? 
C6 P3 C61 100.5(7) . . ? 
C6 P3 C51 103.8(7) . . ? 
C61 P3 C51 102.8(7) . . ? 
C6 P3 Ru2 112.0(5) . . ? 
C61 P3 Ru2 114.7(5) . . ? 
C51 P3 Ru2 120.6(5) . . ? 
C7 P4 C71 104.4(7) . . ? 
C7 P4 C81 100.4(7) . . ? 
C71 P4 C81 102.1(7) . . ? 
C7 P4 Ru2 112.7(5) . . ? 
C71 P4 Ru2 119.2(5) . . ? 
C81 P4 Ru2 115.7(5) . . ? 
O1 C1 Ru1 177.8(16) . . ? 
O2 C2 Ru1 177.4(15) . . ? 
O3 C3 Ru2 177.5(16) . . ? 
O4 C4 Ru2 177.0(18) . . ? 
O5 C5 Ru1 137.8(11) . . ? 
O5 C5 Ru2 136.2(12) . . ? 
Ru1 C5 Ru2 86.0(6) . . ? 
P3 C6 P1 112.4(8) . . ? 
P4 C7 P2 110.0(7) . . ? 
C12 C11 C16 117.3(13) . . ? 
C12 C11 P1 122.1(11) . . ? 
C16 C11 P1 120.5(11) . . ? 
C11 C12 C13 121.5(15) . . ? 
C14 C13 C12 122.2(16) . . ? 
C13 C14 C15 117.3(16) . . ? 
C14 C15 C16 121.8(16) . . ? 
C11 C16 C15 119.8(14) . . ? 
C26 C21 C22 118.1(14) . . ? 
C26 C21 P1 119.1(11) . . ? 
C22 C21 P1 122.6(11) . . ? 
C23 C22 C21 118.1(15) . . ? 
C24 C23 C22 122.1(16) . . ? 
C23 C24 C25 118.7(17) . . ? 
C24 C25 C26 122.0(16) . . ? 
C21 C26 C25 120.9(14) . . ? 
C36 C31 C32 120.4(14) . . ? 
C36 C31 P2 119.2(12) . . ? 
C32 C31 P2 120.4(11) . . ? 
C33 C32 C31 118.4(16) . . ? 
C34 C33 C32 124.0(18) . . ? 
C33 C34 C35 116.9(17) . . ? 
C34 C35 C36 121.8(18) . . ? 
C31 C36 C35 118.5(16) . . ? 
C46 C41 C42 118.8(14) . . ? 
C46 C41 P2 124.5(12) . . ? 
C42 C41 P2 116.6(11) . . ? 
C43 C42 C41 119.3(15) . . ? 
C42 C43 C44 122.4(17) . . ? 
C45 C44 C43 117.1(17) . . ? 
C44 C45 C46 124.1(17) . . ? 
C41 C46 C45 118.3(15) . . ? 
C52 C51 C56 116.8(16) . . ? 
C52 C51 P3 124.3(14) . . ? 
C56 C51 P3 118.8(13) . . ? 
C51 C52 C53 123.3(19) . . ? 
C52 C53 C54 119.3(19) . . ? 
C55 C54 C53 118.9(19) . . ? 
C54 C55 C56 120.8(21) . . ? 
C55 C56 C51 120.6(18) . . ? 
C62 C61 C66 117.2(14) . . ? 
C62 C61 P3 122.5(12) . . ? 
C66 C61 P3 120.3(12) . . ? 
C61 C62 C63 124.0(17) . . ? 
C64 C63 C62 118.2(18) . . ? 
C63 C64 C65 120.9(19) . . ? 
C66 C65 C64 121.0(19) . . ? 
C65 C66 C61 118.3(16) . . ? 
C72 C71 C76 119.3(16) . . ? 
C72 C71 P4 119.8(12) . . ? 
C76 C71 P4 120.3(13) . . ? 
C73 C72 C71 121.8(17) . . ? 
C74 C73 C72 118.3(21) . . ? 
C73 C74 C75 122.6(20) . . ? 
C76 C75 C74 119.0(18) . . ? 
C75 C76 C71 118.7(17) . . ? 
C86 C81 C82 122.6(17) . . ? 
C86 C81 P4 122.2(14) . . ? 
C82 C81 P4 115.0(15) . . ? 
C81 C82 C83 115.1(21) . . ? 
C84 C83 C82 118.8(23) . . ? 
C85 C84 C83 120.8(23) . . ? 
C84 C85 C86 124.9(29) . . ? 
C85 C86 C81 117.8(23) . . ? 
O100 C100 C101 120.2(30) . . ? 
O100 C100 C102 122.4(32) . . ? 
C101 C100 C102 117.2(35) . . ? 
  
_refine_diff_density_max    1.441 
_refine_diff_density_min   -0.516 
_refine_diff_density_rms    0.144 
  
# * END