# ic010310y.cif data_[Ru2Cl4(PPh3)2(salhn)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H41 Cl7 N2 O2 P2 Ru2' _chemical_formula_weight 1226.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' '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 'P_21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.857(3) _cell_length_b 16.709(2) _cell_length_c 18.236(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.32(12) _cell_angle_gamma 90.00 _cell_volume 5439.5(13) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.53 _cell_measurement_theta_max 10.69 _exptl_crystal_description 'blocks' _exptl_crystal_colour 'dark' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.497 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2456 _exptl_absorpt_coefficient_mu 0.997 _exptl_absorpt_correction_type 'empirical based on psi-scan' _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_process_details 'Datcor (Reibenspies, 1989)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius Mach3 four-circle' _diffrn_measurement_method 'Profile data from omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 90 _diffrn_standards_decay_% none _diffrn_reflns_number 8929 _diffrn_reflns_av_R_equivalents 0.0161 _diffrn_reflns_av_sigmaI/netI 0.1069 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 23.95 _reflns_number_total 8455 _reflns_number_gt 4654 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'XTAL3.4 (Hall et al., 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX 6a (McArdle, 1995)' _computing_publication_material 'SHELXL-97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.1202P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8455 _refine_ls_number_parameters 591 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1546 _refine_ls_R_factor_gt 0.0762 _refine_ls_wR_factor_ref 0.2333 _refine_ls_wR_factor_gt 0.1922 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.049 _refine_ls_shift/su_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_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.42928(5) 0.97398(6) 0.19017(5) 0.0398(3) Uani 1 d . . . Ru2 Ru 0.25207(6) 0.99939(5) 0.13147(5) 0.0388(3) Uani 1 d . . . Cl1 Cl 0.34366(17) 1.08687(17) 0.18736(17) 0.0493(8) Uani 1 d . . . Cl2 Cl 0.31624(17) 0.90353(17) 0.20909(16) 0.0480(8) Uani 1 d . . . Cl3 Cl 0.52867(18) 1.0565(2) 0.15640(18) 0.0600(9) Uani 1 d . . . Cl4 Cl 0.18358(18) 0.89900(18) 0.07313(17) 0.0534(8) Uani 1 d . . . P1 P 0.46009(18) 0.98211(19) 0.31743(16) 0.0434(8) Uani 1 d . . . P2 P 0.15325(19) 1.01933(19) 0.21534(17) 0.0478(8) Uani 1 d . . . O1 O 0.4922(5) 0.8783(5) 0.1912(4) 0.054(2) Uani 1 d . . . O2 O 0.2048(5) 1.0835(4) 0.0707(4) 0.050(2) Uani 1 d . . . N1 N 0.4024(5) 0.9523(6) 0.0805(5) 0.044(2) Uani 1 d . . . N2 N 0.3356(5) 0.9881(5) 0.0546(5) 0.040(2) Uani 1 d . . . C1 C 0.5234(8) 0.8443(8) 0.1353(8) 0.061(4) Uani 1 d . . . C2 C 0.5840(9) 0.7942(10) 0.1481(8) 0.086(5) Uani 1 d . . . H2 H 0.6018 0.7876 0.1960 0.103 Uiso 1 calc R . . C3 C 0.6189(12) 0.7538(13) 0.0932(10) 0.136(9) Uani 1 d . . . H3 H 0.6586 0.7196 0.1045 0.163 Uiso 1 calc R . . C4 C 0.5946(12) 0.7642(14) 0.0189(9) 0.142(10) Uani 1 d . . . H4 H 0.6205 0.7405 -0.0191 0.170 Uiso 1 calc R . . C5 C 0.5328(9) 0.8096(11) 0.0048(8) 0.095(6) Uani 1 d . . . H5 H 0.5120 0.8106 -0.0424 0.114 Uiso 1 calc R . . C6 C 0.4998(8) 0.8550(9) 0.0603(7) 0.064(4) Uani 1 d . . . C7 C 0.4345(7) 0.9015(8) 0.0395(6) 0.053(3) Uani 1 d . . . H7 H 0.4142 0.8938 -0.0074 0.064 Uiso 1 calc R . . C8 C 0.3338(7) 1.0190(7) -0.0095(7) 0.052(3) Uani 1 d . . . H8 H 0.3766 1.0151 -0.0375 0.062 Uiso 1 calc R . . C9 C 0.2691(8) 1.0596(8) -0.0415(7) 0.063(4) Uani 1 d . . . C10 C 0.2677(11) 1.0738(11) -0.1165(8) 0.100(6) Uani 1 d . . . H10 H 0.3081 1.0569 -0.1439 0.120 Uiso 1 calc R . . C11 C 0.2097(12) 1.1113(13) -0.1516(9) 0.123(8) Uani 1 d . . . H11 H 0.2103 1.1193 -0.2021 0.148 Uiso 1 calc R . . C12 C 0.1505(11) 1.1370(11) -0.1121(8) 0.111(7) Uani 1 d . . . H12 H 0.1091 1.1600 -0.1356 0.133 Uiso 1 calc R . . C13 C 0.1527(8) 1.1287(7) -0.0389(7) 0.066(4) Uani 1 d . . . H13 H 0.1136 1.1499 -0.0121 0.079 Uiso 1 calc R . . C14 C 0.2114(7) 1.0894(7) -0.0008(6) 0.047(3) Uani 1 d . . . C15 C 0.5500(7) 0.9366(8) 0.3446(7) 0.052(3) Uani 1 d . . . C16 C 0.6104(9) 0.9497(12) 0.3012(8) 0.100(6) Uani 1 d . . . H16 H 0.6052 0.9767 0.2568 0.121 Uiso 1 calc R . . C17 C 0.6800(10) 0.9213(15) 0.3256(10) 0.128(9) Uani 1 d . . . H17 H 0.7222 0.9312 0.2981 0.153 Uiso 1 calc R . . C18 C 0.6869(11) 0.8787(12) 0.3900(11) 0.111(8) Uani 1 d . . . H18 H 0.7332 0.8578 0.4045 0.133 Uiso 1 calc R . . C19 C 0.6264(11) 0.8673(10) 0.4325(10) 0.084(5) Uani 1 d . . . H19 H 0.6310 0.8413 0.4775 0.101 Uiso 1 calc R . . C20 C 0.5590(8) 0.8949(8) 0.4074(7) 0.061(4) Uani 1 d . . . H20 H 0.5170 0.8846 0.4350 0.073 Uiso 1 calc R . . C21 C 0.4678(7) 1.0809(7) 0.3586(6) 0.047(3) Uani 1 d . . . C22 C 0.5330(8) 1.1067(8) 0.3925(8) 0.067(4) Uani 1 d . . . H22 H 0.5751 1.0739 0.3943 0.081 Uiso 1 calc R . . C23 C 0.5352(9) 1.1835(10) 0.4244(9) 0.082(5) Uani 1 d . . . H23 H 0.5774 1.1987 0.4518 0.098 Uiso 1 calc R . . C24 C 0.4782(9) 1.2354(8) 0.4165(7) 0.066(4) Uani 1 d . . . H24 H 0.4830 1.2873 0.4345 0.080 Uiso 1 calc R . . C25 C 0.4128(8) 1.2116(8) 0.3818(7) 0.064(4) Uani 1 d . . . H25 H 0.3722 1.2463 0.3778 0.077 Uiso 1 calc R . . C26 C 0.4084(8) 1.1351(8) 0.3530(7) 0.063(4) Uani 1 d . . . H26 H 0.3643 1.1192 0.3291 0.075 Uiso 1 calc R . . C27 C 0.3948(7) 0.9266(7) 0.3742(7) 0.044(3) Uani 1 d . . . C28 C 0.3535(7) 0.9608(9) 0.4269(7) 0.060(4) Uani 1 d . . . H28 H 0.3584 1.0153 0.4362 0.071 Uiso 1 calc R . . C29 C 0.3044(9) 0.9163(12) 0.4668(9) 0.089(5) Uani 1 d . . . H29 H 0.2768 0.9404 0.5034 0.107 Uiso 1 calc R . . C30 C 0.2959(9) 0.8353(12) 0.4524(9) 0.085(6) Uani 1 d . . . H30 H 0.2614 0.8051 0.4780 0.102 Uiso 1 calc R . . C31 C 0.3397(9) 0.7994(9) 0.3989(8) 0.070(4) Uani 1 d . . . H31 H 0.3366 0.7447 0.3900 0.083 Uiso 1 calc R . . C32 C 0.3867(8) 0.8458(8) 0.3607(7) 0.059(4) Uani 1 d . . . H32 H 0.4146 0.8225 0.3240 0.070 Uiso 1 calc R . . C33 C 0.1765(7) 1.0797(8) 0.2957(6) 0.049(3) Uani 1 d . . . C34 C 0.2048(8) 1.1565(8) 0.2828(8) 0.061(4) Uani 1 d . . . H34 H 0.2127 1.1730 0.2349 0.074 Uiso 1 calc R . . C35 C 0.2210(10) 1.2078(9) 0.3400(9) 0.086(5) Uani 1 d . . . H35 H 0.2399 1.2587 0.3312 0.103 Uiso 1 calc R . . C36 C 0.2089(11) 1.1830(11) 0.4085(11) 0.097(6) Uani 1 d . . . H36 H 0.2188 1.2179 0.4473 0.117 Uiso 1 calc R . . C37 C 0.1833(13) 1.1104(13) 0.4229(10) 0.126(8) Uani 1 d . . . H37 H 0.1757 1.0948 0.4711 0.151 Uiso 1 calc R . . C38 C 0.1678(10) 1.0572(10) 0.3650(8) 0.092(5) Uani 1 d . . . H38 H 0.1512 1.0057 0.3752 0.110 Uiso 1 calc R . . C39 C 0.1129(7) 0.9276(8) 0.2516(6) 0.051(3) Uani 1 d . . . C40 C 0.1567(9) 0.8749(9) 0.2926(8) 0.070(4) Uani 1 d . . . H40 H 0.2064 0.8884 0.3029 0.083 Uiso 1 calc R . . C41 C 0.1294(10) 0.8019(9) 0.3194(9) 0.078(5) Uani 1 d . . . H41 H 0.1598 0.7677 0.3471 0.094 Uiso 1 calc R . . C42 C 0.0585(11) 0.7837(10) 0.3038(8) 0.085(5) Uani 1 d . . . H42 H 0.0398 0.7348 0.3196 0.102 Uiso 1 calc R . . C43 C 0.0135(12) 0.8327(12) 0.2663(12) 0.130(9) Uani 1 d . . . H43 H -0.0368 0.8195 0.2603 0.155 Uiso 1 calc R . . C44 C 0.0405(10) 0.9056(10) 0.2348(10) 0.096(6) Uani 1 d . . . H44 H 0.0100 0.9368 0.2042 0.115 Uiso 1 calc R . . C45 C 0.0723(7) 1.0693(8) 0.1739(7) 0.053(3) Uani 1 d . . . C46 C 0.0399(8) 1.1365(9) 0.2041(8) 0.076(5) Uani 1 d . . . H46 H 0.0598 1.1587 0.2470 0.091 Uiso 1 calc R . . C47 C -0.0238(10) 1.1711(11) 0.1691(11) 0.106(7) Uani 1 d . . . H47 H -0.0465 1.2151 0.1904 0.127 Uiso 1 calc R . . C48 C -0.0520(9) 1.1418(11) 0.1060(9) 0.087(5) Uani 1 d . . . H48 H -0.0927 1.1661 0.0824 0.105 Uiso 1 calc R . . C49 C -0.0211(9) 1.0784(11) 0.0788(9) 0.083(5) Uani 1 d . . . H49 H -0.0429 1.0553 0.0371 0.100 Uiso 1 calc R . . C50 C 0.0418(8) 1.0441(9) 0.1083(7) 0.071(4) Uani 1 d . . . H50 H 0.0647 1.0026 0.0833 0.086 Uiso 1 calc R . . C51A C -0.2531(11) 1.2309(12) 0.1727(12) 0.51(17) Uiso 0.25 d PD . . C51B C -0.3228(12) 1.1460(12) 0.1823(12) 0.32(3) Uiso 0.75 d PD . . Cl5 Cl -0.2646(7) 1.1532(7) 0.1013(6) 0.192(4) Uiso 0.75 d PD . . Cl5A Cl -0.2234(15) 1.1278(17) 0.178(2) 0.27(2) Uiso 0.25 d PD . . Cl6 Cl -0.2444(14) 1.1598(16) 0.2469(13) 0.325(14) Uiso 0.50 d PD . . Cl6A Cl -0.3109(13) 1.2167(14) 0.2537(10) 0.281(11) Uiso 0.50 d PD . . Cl7 Cl -0.3528(9) 1.2521(11) 0.1716(12) 0.214(7) Uiso 0.50 d PD . . Cl7A Cl -0.3315(17) 1.2185(19) 0.1093(15) 0.58(3) Uiso 0.50 d PD . . 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 0.0471(6) 0.0385(6) 0.0334(5) 0.0006(4) -0.0047(4) 0.0012(5) Ru2 0.0499(6) 0.0330(5) 0.0330(5) 0.0014(4) -0.0078(4) 0.0018(4) Cl1 0.057(2) 0.0366(17) 0.0532(18) -0.0060(14) -0.0120(15) -0.0014(14) Cl2 0.0551(19) 0.0431(17) 0.0452(17) 0.0111(13) -0.0132(14) -0.0059(14) Cl3 0.053(2) 0.070(2) 0.057(2) 0.0117(17) -0.0008(16) -0.0129(17) Cl4 0.061(2) 0.0463(19) 0.0524(19) -0.0037(14) -0.0145(16) -0.0049(15) P1 0.0482(19) 0.0438(19) 0.0379(17) -0.0007(14) -0.0062(14) 0.0035(15) P2 0.060(2) 0.044(2) 0.0393(17) 0.0020(14) -0.0096(15) 0.0013(16) O1 0.063(6) 0.055(5) 0.045(5) -0.002(4) -0.005(4) 0.023(4) O2 0.071(6) 0.033(5) 0.046(5) 0.007(4) -0.007(4) 0.008(4) N1 0.052(6) 0.045(6) 0.035(5) 0.000(5) -0.002(5) 0.009(5) N2 0.053(6) 0.033(5) 0.034(5) 0.004(4) -0.005(4) 0.005(5) C1 0.069(10) 0.060(9) 0.055(9) -0.004(7) -0.007(7) 0.019(7) C2 0.099(13) 0.103(13) 0.057(9) 0.004(9) -0.002(9) 0.063(11) C3 0.16(2) 0.16(2) 0.082(14) -0.011(13) 0.005(13) 0.122(17) C4 0.18(2) 0.19(2) 0.059(12) -0.024(13) -0.020(13) 0.119(19) C5 0.091(12) 0.138(16) 0.056(10) -0.024(10) -0.012(9) 0.057(12) C6 0.060(9) 0.080(10) 0.051(8) -0.007(7) -0.006(7) 0.028(8) C7 0.071(9) 0.058(8) 0.029(7) 0.000(6) -0.015(6) 0.015(7) C8 0.056(8) 0.057(8) 0.043(7) 0.000(6) -0.001(6) 0.008(7) C9 0.087(11) 0.058(9) 0.043(8) 0.006(6) -0.004(7) 0.018(8) C10 0.132(16) 0.111(14) 0.058(10) 0.016(10) 0.012(10) 0.055(12) C11 0.153(19) 0.17(2) 0.041(9) 0.018(11) -0.004(11) 0.103(17) C12 0.144(18) 0.141(17) 0.045(10) -0.009(10) -0.038(11) 0.080(14) C13 0.091(11) 0.046(8) 0.060(9) 0.004(7) -0.015(8) 0.029(8) C14 0.074(9) 0.041(7) 0.027(7) 0.005(5) -0.009(6) 0.011(6) C15 0.045(8) 0.072(9) 0.036(7) -0.007(6) -0.014(6) 0.008(7) C16 0.068(11) 0.18(2) 0.051(9) 0.022(11) -0.013(8) 0.045(12) C17 0.075(13) 0.25(3) 0.062(12) 0.013(14) 0.011(10) 0.040(15) C18 0.094(15) 0.146(18) 0.090(14) -0.031(13) -0.047(12) 0.073(14) C19 0.089(13) 0.084(12) 0.077(12) -0.001(9) -0.028(10) 0.024(10) C20 0.066(10) 0.062(9) 0.055(9) -0.001(7) -0.011(7) -0.001(7) C21 0.052(8) 0.044(7) 0.045(7) 0.004(6) -0.007(6) -0.009(6) C22 0.077(10) 0.045(8) 0.079(10) -0.012(7) -0.022(8) -0.004(7) C23 0.081(12) 0.073(11) 0.089(12) -0.008(9) -0.030(10) -0.018(9) C24 0.093(12) 0.041(8) 0.065(9) -0.008(7) -0.015(8) -0.005(8) C25 0.076(11) 0.057(9) 0.060(9) -0.009(7) -0.001(8) 0.014(8) C26 0.067(10) 0.059(9) 0.061(9) -0.016(7) -0.030(7) 0.000(7) C27 0.049(8) 0.032(7) 0.049(7) 0.004(6) -0.009(6) -0.007(6) C28 0.060(9) 0.061(9) 0.058(9) -0.002(7) 0.001(7) -0.002(7) C29 0.078(12) 0.113(16) 0.077(12) 0.029(11) 0.013(9) 0.010(11) C30 0.060(10) 0.121(16) 0.074(12) 0.057(11) -0.014(9) -0.029(10) C31 0.099(13) 0.067(10) 0.041(8) 0.015(7) -0.031(8) -0.024(9) C32 0.065(9) 0.065(10) 0.046(8) 0.014(7) 0.001(7) 0.008(7) C33 0.057(8) 0.054(8) 0.036(7) 0.002(6) -0.002(6) 0.002(6) C34 0.078(10) 0.050(9) 0.056(8) 0.002(7) -0.019(7) 0.005(7) C35 0.126(15) 0.055(10) 0.074(11) -0.008(8) -0.041(11) 0.024(9) C36 0.123(16) 0.069(12) 0.099(15) -0.027(11) -0.028(12) -0.002(11) C37 0.21(2) 0.109(17) 0.057(11) -0.018(11) -0.027(13) -0.009(17) C38 0.142(17) 0.079(12) 0.054(10) -0.004(9) 0.004(10) -0.011(11) C39 0.055(8) 0.063(9) 0.034(7) 0.004(6) -0.001(6) -0.007(7) C40 0.071(10) 0.072(10) 0.066(10) 0.014(8) 0.007(8) 0.004(8) C41 0.097(13) 0.059(10) 0.080(11) 0.018(8) 0.023(10) 0.007(9) C42 0.111(16) 0.077(12) 0.067(11) 0.023(9) 0.002(10) -0.031(11) C43 0.120(18) 0.108(16) 0.16(2) 0.061(15) -0.029(16) -0.055(14) C44 0.098(14) 0.083(13) 0.106(14) 0.026(10) -0.020(11) -0.023(11) C45 0.053(8) 0.062(9) 0.043(8) -0.002(6) 0.003(6) -0.004(7) C46 0.067(10) 0.087(12) 0.073(10) -0.025(9) 0.001(8) 0.013(9) C47 0.084(13) 0.104(14) 0.129(17) -0.024(12) -0.015(12) 0.060(11) C48 0.074(12) 0.108(15) 0.078(12) 0.010(10) -0.033(10) 0.025(11) C49 0.084(12) 0.096(13) 0.067(10) -0.009(9) -0.030(9) 0.018(10) C50 0.082(11) 0.078(11) 0.053(9) -0.011(8) -0.011(8) 0.028(9) _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 O1 1.953(8) . ? Ru1 N1 2.078(9) . ? Ru1 Cl3 2.341(3) . ? Ru1 Cl2 2.369(3) . ? Ru1 P1 2.377(3) . ? Ru1 Cl1 2.428(3) . ? Ru2 O2 1.969(7) . ? Ru2 N2 2.078(10) . ? Ru2 Cl4 2.320(3) . ? Ru2 P2 2.385(4) . ? Ru2 Cl1 2.403(3) . ? Ru2 Cl2 2.410(3) . ? P1 C21 1.817(12) . ? P1 C27 1.828(12) . ? P1 C15 1.834(12) . ? P2 C45 1.818(13) . ? P2 C33 1.820(12) . ? P2 C39 1.824(13) . ? O1 C1 1.303(15) . ? O2 C14 1.314(13) . ? N1 C7 1.275(14) . ? N1 N2 1.407(12) . ? N2 C8 1.278(14) . ? C1 C2 1.384(18) . ? C1 C6 1.432(18) . ? C2 C3 1.37(2) . ? C3 C4 1.42(2) . ? C4 C5 1.36(2) . ? C5 C6 1.405(19) . ? C6 C7 1.446(17) . ? C8 C9 1.450(17) . ? C9 C14 1.376(18) . ? C9 C10 1.389(18) . ? C10 C11 1.36(2) . ? C11 C12 1.36(2) . ? C12 C13 1.341(19) . ? C13 C14 1.408(16) . ? C15 C20 1.347(17) . ? C15 C16 1.37(2) . ? C16 C17 1.39(2) . ? C17 C18 1.38(3) . ? C18 C19 1.36(2) . ? C19 C20 1.359(19) . ? C21 C22 1.375(16) . ? C21 C26 1.397(17) . ? C22 C23 1.409(19) . ? C23 C24 1.342(19) . ? C24 C25 1.374(18) . ? C25 C26 1.384(17) . ? C27 C28 1.352(17) . ? C27 C32 1.380(17) . ? C28 C29 1.37(2) . ? C29 C30 1.39(2) . ? C30 C31 1.40(2) . ? C31 C32 1.348(18) . ? C33 C38 1.331(18) . ? C33 C34 1.401(17) . ? C34 C35 1.375(18) . ? C35 C36 1.34(2) . ? C36 C37 1.32(2) . ? C37 C38 1.40(2) . ? C39 C44 1.371(19) . ? C39 C40 1.387(17) . ? C40 C41 1.405(19) . ? C41 C42 1.33(2) . ? C42 C43 1.33(2) . ? C43 C44 1.44(2) . ? C45 C50 1.369(17) . ? C45 C46 1.383(18) . ? C46 C47 1.41(2) . ? C47 C48 1.34(2) . ? C48 C49 1.30(2) . ? C49 C50 1.361(19) . ? C51A Cl6 1.805(19) . ? C51A Cl5A 1.805(19) . ? C51A Cl7A 1.81(2) . ? C51A Cl7 1.816(19) . ? C51A Cl6A 1.836(18) . ? C51A Cl5 1.848(19) . ? C51A C51B 1.899(18) . ? C51B Cl6A 1.768(18) . ? C51B Cl7A 1.80(2) . ? C51B Cl5A 1.81(2) . ? C51B Cl6 1.824(19) . ? C51B Cl5 1.830(18) . ? C51B Cl7 1.861(19) . ? Cl5 Cl5A 1.62(3) . ? Cl5 Cl7A 1.63(3) . ? Cl5A Cl6 1.42(3) . ? Cl6 Cl6A 1.53(3) . ? Cl6A Cl7 1.76(2) . ? Cl7 Cl7A 1.33(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 O1 Ru1 N1 89.2(4) . . ? O1 Ru1 Cl3 92.6(3) . . ? N1 Ru1 Cl3 90.5(3) . . ? O1 Ru1 Cl2 94.8(3) . . ? N1 Ru1 Cl2 82.8(3) . . ? Cl3 Ru1 Cl2 169.97(11) . . ? O1 Ru1 P1 85.3(3) . . ? N1 Ru1 P1 173.2(3) . . ? Cl3 Ru1 P1 93.63(14) . . ? Cl2 Ru1 P1 93.73(15) . . ? O1 Ru1 Cl1 176.0(3) . . ? N1 Ru1 Cl1 89.1(3) . . ? Cl3 Ru1 Cl1 91.01(12) . . ? Cl2 Ru1 Cl1 81.42(11) . . ? P1 Ru1 Cl1 96.18(13) . . ? O2 Ru2 N2 89.4(3) . . ? O2 Ru2 Cl4 92.5(3) . . ? N2 Ru2 Cl4 90.2(3) . . ? O2 Ru2 P2 87.0(3) . . ? N2 Ru2 P2 176.4(2) . . ? Cl4 Ru2 P2 90.29(12) . . ? O2 Ru2 Cl1 94.8(3) . . ? N2 Ru2 Cl1 81.3(3) . . ? Cl4 Ru2 Cl1 168.79(12) . . ? P2 Ru2 Cl1 98.60(11) . . ? O2 Ru2 Cl2 175.9(2) . . ? N2 Ru2 Cl2 89.8(2) . . ? Cl4 Ru2 Cl2 91.56(12) . . ? P2 Ru2 Cl2 93.73(11) . . ? Cl1 Ru2 Cl2 81.11(12) . . ? Ru2 Cl1 Ru1 87.62(10) . . ? Ru1 Cl2 Ru2 88.82(11) . . ? C21 P1 C27 105.7(6) . . ? C21 P1 C15 102.0(6) . . ? C27 P1 C15 101.7(6) . . ? C21 P1 Ru1 117.9(4) . . ? C27 P1 Ru1 112.8(4) . . ? C15 P1 Ru1 114.9(4) . . ? C45 P2 C33 104.2(6) . . ? C45 P2 C39 102.7(6) . . ? C33 P2 C39 105.0(6) . . ? C45 P2 Ru2 113.0(4) . . ? C33 P2 Ru2 115.8(4) . . ? C39 P2 Ru2 114.8(4) . . ? C1 O1 Ru1 127.3(8) . . ? C14 O2 Ru2 124.3(7) . . ? C7 N1 N2 118.4(9) . . ? C7 N1 Ru1 125.7(8) . . ? N2 N1 Ru1 115.1(7) . . ? C8 N2 N1 118.8(10) . . ? C8 N2 Ru2 125.3(8) . . ? N1 N2 Ru2 115.4(6) . . ? O1 C1 C2 118.6(12) . . ? O1 C1 C6 124.8(12) . . ? C2 C1 C6 116.6(13) . . ? C3 C2 C1 122.9(14) . . ? C2 C3 C4 120.1(16) . . ? C5 C4 C3 118.5(16) . . ? C4 C5 C6 121.2(14) . . ? C5 C6 C1 120.1(12) . . ? C5 C6 C7 116.8(12) . . ? C1 C6 C7 122.3(12) . . ? N1 C7 C6 125.1(11) . . ? N2 C8 C9 124.0(12) . . ? C14 C9 C10 118.2(13) . . ? C14 C9 C8 123.5(11) . . ? C10 C9 C8 118.1(14) . . ? C11 C10 C9 122.6(16) . . ? C10 C11 C12 119.2(15) . . ? C13 C12 C11 119.3(15) . . ? C12 C13 C14 122.9(15) . . ? O2 C14 C9 126.4(11) . . ? O2 C14 C13 116.2(12) . . ? C9 C14 C13 117.4(11) . . ? C20 C15 C16 119.5(13) . . ? C20 C15 P1 122.0(11) . . ? C16 C15 P1 118.3(10) . . ? C15 C16 C17 118.1(15) . . ? C18 C17 C16 120.7(18) . . ? C19 C18 C17 120.2(16) . . ? C18 C19 C20 118.0(16) . . ? C15 C20 C19 123.4(15) . . ? C22 C21 C26 117.6(12) . . ? C22 C21 P1 121.7(10) . . ? C26 C21 P1 120.6(9) . . ? C21 C22 C23 119.0(14) . . ? C24 C23 C22 122.1(14) . . ? C23 C24 C25 119.7(13) . . ? C24 C25 C26 118.8(13) . . ? C25 C26 C21 122.4(12) . . ? C28 C27 C32 118.9(12) . . ? C28 C27 P1 123.6(10) . . ? C32 C27 P1 117.5(10) . . ? C27 C28 C29 121.0(15) . . ? C28 C29 C30 119.8(17) . . ? C29 C30 C31 119.3(15) . . ? C32 C31 C30 118.6(15) . . ? C31 C32 C27 122.3(14) . . ? C38 C33 C34 118.0(13) . . ? C38 C33 P2 125.3(12) . . ? C34 C33 P2 116.7(9) . . ? C35 C34 C33 120.9(14) . . ? C36 C35 C34 118.6(16) . . ? C37 C36 C35 122.1(17) . . ? C36 C37 C38 119.7(18) . . ? C33 C38 C37 120.6(17) . . ? C44 C39 C40 117.9(14) . . ? C44 C39 P2 121.5(11) . . ? C40 C39 P2 120.4(11) . . ? C39 C40 C41 122.8(15) . . ? C42 C41 C40 117.5(16) . . ? C43 C42 C41 122.2(16) . . ? C42 C43 C44 121.7(18) . . ? C39 C44 C43 117.5(16) . . ? C50 C45 C46 115.8(13) . . ? C50 C45 P2 121.2(11) . . ? C46 C45 P2 122.9(10) . . ? C45 C46 C47 119.5(14) . . ? C48 C47 C46 121.4(15) . . ? C49 C48 C47 118.1(15) . . ? C48 C49 C50 123.1(15) . . ? C49 C50 C45 121.7(14) . . ? Cl6 C51A Cl5A 46.4(11) . . ? Cl6 C51A Cl7A 117.1(12) . . ? Cl5A C51A Cl7A 98.5(14) . . ? Cl6 C51A Cl7 101.8(12) . . ? Cl5A C51A Cl7 118.3(12) . . ? Cl7A C51A Cl7 43.1(11) . . ? Cl6 C51A Cl6A 49.7(10) . . ? Cl5A C51A Cl6A 90.2(13) . . ? Cl7A C51A Cl6A 93.3(13) . . ? Cl7 C51A Cl6A 57.6(9) . . ? Cl6 C51A Cl5 94.1(12) . . ? Cl5A C51A Cl5 52.8(11) . . ? Cl7A C51A Cl5 52.8(11) . . ? Cl7 C51A Cl5 92.0(11) . . ? Cl6A C51A Cl5 114.9(10) . . ? Cl6 C51A C51B 58.9(8) . . ? Cl5A C51A C51B 58.3(8) . . ? Cl7A C51A C51B 58.2(8) . . ? Cl7 C51A C51B 60.1(8) . . ? Cl6A C51A C51B 56.5(7) . . ? Cl5 C51A C51B 58.5(8) . . ? Cl6A C51B Cl7A 95.8(13) . . ? Cl6A C51B Cl5A 92.4(13) . . ? Cl7A C51B Cl5A 98.6(14) . . ? Cl6A C51B Cl6 50.4(10) . . ? Cl7A C51B Cl6 116.3(12) . . ? Cl5A C51B Cl6 46.2(11) . . ? Cl6A C51B Cl5 119.3(11) . . ? Cl7A C51B Cl5 53.2(11) . . ? Cl5A C51B Cl5 53.1(11) . . ? Cl6 C51B Cl5 94.1(12) . . ? Cl6A C51B Cl7 58.0(10) . . ? Cl7A C51B Cl7 42.6(11) . . ? Cl5A C51B Cl7 115.9(12) . . ? Cl6 C51B Cl7 99.3(12) . . ? Cl5 C51B Cl7 91.2(11) . . ? Cl6A C51B C51A 60.0(8) . . ? Cl7A C51B C51A 58.4(8) . . ? Cl5A C51B C51A 58.3(8) . . ? Cl6 C51B C51A 58.0(8) . . ? Cl5 C51B C51A 59.4(8) . . ? Cl7 C51B C51A 57.8(8) . . ? Cl5A Cl5 Cl7A 114.6(12) . . ? Cl5A Cl5 C51B 62.7(9) . . ? Cl7A Cl5 C51B 62.6(9) . . ? Cl5A Cl5 C51A 62.2(9) . . ? Cl7A Cl5 C51A 62.3(9) . . ? C51B Cl5 C51A 62.2(7) . . ? Cl6 Cl5A Cl5 122.6(15) . . ? Cl6 Cl5A C51A 66.8(11) . . ? Cl5 Cl5A C51A 65.0(10) . . ? Cl6 Cl5A C51B 67.6(12) . . ? Cl5 Cl5A C51B 64.3(10) . . ? C51A Cl5A C51B 63.5(8) . . ? Cl5A Cl6 Cl6A 121.8(14) . . ? Cl5A Cl6 C51A 66.8(11) . . ? Cl6A Cl6 C51A 66.3(10) . . ? Cl5A Cl6 C51B 66.2(11) . . ? Cl6A Cl6 C51B 62.9(9) . . ? C51A Cl6 C51B 63.1(8) . . ? Cl6 Cl6A Cl7 117.1(12) . . ? Cl6 Cl6A C51B 66.7(10) . . ? Cl7 Cl6A C51B 63.7(9) . . ? Cl6 Cl6A C51A 64.1(10) . . ? Cl7 Cl6A C51A 60.6(9) . . ? C51B Cl6A C51A 63.5(8) . . ? Cl7A Cl7 Cl6A 117.4(13) . . ? Cl7A Cl7 C51A 68.1(11) . . ? Cl6A Cl7 C51A 61.8(8) . . ? Cl7A Cl7 C51B 66.4(11) . . ? Cl6A Cl7 C51B 58.4(8) . . ? C51A Cl7 C51B 62.2(8) . . ? Cl7 Cl7A Cl5 125.8(15) . . ? Cl7 Cl7A C51B 71.0(13) . . ? Cl5 Cl7A C51B 64.2(10) . . ? Cl7 Cl7A C51A 68.8(12) . . ? Cl5 Cl7A C51A 64.8(10) . . ? C51B Cl7A C51A 63.4(8) . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 23.95 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 1.279 _refine_diff_density_min -0.917 _refine_diff_density_rms 0.162 #===END