# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1627 data_cpd1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H43 Cl P2 Ru' _chemical_formula_weight 457.98 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' 'Cl' 'Cl' 0.1484 0.1585 '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 'P 21/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 8.0682(5) _cell_length_b 8.9506(8) _cell_length_c 16.6435(12) _cell_angle_alpha 90.00 _cell_angle_beta 92.7630(9) _cell_angle_gamma 90.00 _cell_volume 1200.52(16) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 25.85 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.267 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484 _exptl_absorpt_coefficient_mu 0.895 _exptl_absorpt_correction_type empirical_DIFABS _exptl_absorpt_correction_T_min 0.461 _exptl_absorpt_correction_T_max 0.824 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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_type 'STOE Image Plate Diffraction System' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 9038 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 25.84 _reflns_number_total 2295 _reflns_number_gt 1938 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_cell_refinement 'CELL (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_data_reduction 'INTEGRATE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON/PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+1.3827P] 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 2295 _refine_ls_number_parameters 112 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.1219 _refine_ls_wR_factor_gt 0.1168 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.106 _refine_ls_shift/su_max 0.000 _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 Ru1 Ru 0.0000 0.0000 0.0000 0.02598(17) Uani 1 2 d S . . H1RU H 0.0023 0.1317 0.0649 0.039 Uiso 0.50 1 d P . . Cl1 Cl 0.0139(4) 0.2005(3) 0.09891(15) 0.0664(8) Uani 0.50 1 d P . . P1 P 0.12478(11) -0.16383(10) 0.09710(5) 0.0262(2) Uani 1 1 d . . . C1 C -0.0297(5) -0.2568(4) 0.1596(2) 0.0347(8) Uani 1 1 d . . . H1 H 0.0309 -0.3191 0.2005 0.042 Uiso 1 1 calc R . . C2 C -0.1314(6) -0.1422(6) 0.2030(3) 0.0540(12) Uani 1 1 d . . . H2A H -0.1927 -0.0807 0.1638 0.081 Uiso 1 1 calc R . . H2B H -0.0581 -0.0795 0.2363 0.081 Uiso 1 1 calc R . . H2C H -0.2086 -0.1931 0.2366 0.081 Uiso 1 1 calc R . . C3 C -0.1432(7) -0.3574(6) 0.1086(3) 0.0589(13) Uani 1 1 d . . . H3A H -0.2296 -0.3967 0.1412 0.088 Uiso 1 1 calc R . . H3B H -0.0795 -0.4394 0.0878 0.088 Uiso 1 1 calc R . . H3C H -0.1933 -0.3005 0.0641 0.088 Uiso 1 1 calc R . . C4 C 0.2342(5) -0.3238(5) 0.0519(2) 0.0400(9) Uani 1 1 d . . . H4 H 0.1495 -0.3719 0.0155 0.048 Uiso 1 1 calc R . . C5 C 0.3699(8) -0.2743(7) -0.0029(4) 0.0707(17) Uani 1 1 d . . . H5A H 0.4633 -0.2352 0.0295 0.106 Uiso 1 1 calc R . . H5B H 0.3270 -0.1971 -0.0391 0.106 Uiso 1 1 calc R . . H5C H 0.4059 -0.3590 -0.0339 0.106 Uiso 1 1 calc R . . C6 C 0.2961(8) -0.4479(6) 0.1081(3) 0.0620(15) Uani 1 1 d . . . H6A H 0.3258 -0.5343 0.0767 0.093 Uiso 1 1 calc R . . H6B H 0.2093 -0.4751 0.1437 0.093 Uiso 1 1 calc R . . H6C H 0.3928 -0.4134 0.1398 0.093 Uiso 1 1 calc R . . C7 C 0.2642(6) -0.0690(5) 0.1728(3) 0.0430(10) Uani 1 1 d . . . H7 H 0.1944 0.0070 0.1981 0.052 Uiso 1 1 calc R . . C8 C 0.4007(9) 0.0194(8) 0.1328(5) 0.079(2) Uani 1 1 d . . . H8A H 0.4485 0.0917 0.1706 0.119 Uiso 1 1 calc R . . H8B H 0.3534 0.0711 0.0859 0.119 Uiso 1 1 calc R . . H8C H 0.4864 -0.0487 0.1165 0.119 Uiso 1 1 calc R . . C9 C 0.3369(8) -0.1624(7) 0.2417(3) 0.0665(15) Uani 1 1 d . . . H9A H 0.4163 -0.2327 0.2214 0.100 Uiso 1 1 calc R . . H9B H 0.2487 -0.2167 0.2665 0.100 Uiso 1 1 calc R . . H9C H 0.3923 -0.0977 0.2813 0.100 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0267(3) 0.0257(2) 0.0253(2) 0.00106(14) -0.00053(15) 0.00168(15) Cl1 0.096(2) 0.0484(13) 0.0518(13) 0.0103(10) -0.0289(13) 0.0223(13) P1 0.0237(4) 0.0284(4) 0.0264(4) 0.0028(4) 0.0008(3) 0.0025(4) C1 0.032(2) 0.037(2) 0.0350(19) 0.0090(16) 0.0053(15) 0.0011(16) C2 0.048(3) 0.064(3) 0.051(3) 0.006(2) 0.023(2) 0.010(2) C3 0.050(3) 0.057(3) 0.070(3) 0.003(3) 0.007(2) -0.020(2) C4 0.042(2) 0.041(2) 0.0377(19) 0.0013(17) 0.0080(17) 0.0146(19) C5 0.060(3) 0.082(4) 0.073(4) 0.015(3) 0.036(3) 0.027(3) C6 0.075(4) 0.052(3) 0.059(3) 0.011(2) 0.012(3) 0.034(3) C7 0.039(2) 0.047(2) 0.042(2) 0.0009(19) -0.0117(18) -0.0029(19) C8 0.058(4) 0.093(5) 0.085(5) 0.011(3) -0.020(3) -0.039(3) C9 0.070(4) 0.074(3) 0.052(3) 0.008(3) -0.030(3) -0.003(3) _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 P1 2.3704(9) . ? Ru1 P1 2.3704(9) 3 ? Ru1 Cl1 2.434(3) . ? Ru1 Cl1 2.434(3) 3 ? Ru1 H1RU 1.5983 . ? Cl1 H1RU 0.8388 . ? P1 C7 1.854(4) . ? P1 C1 1.858(4) . ? P1 C4 1.860(4) . ? C1 C3 1.516(7) . ? C1 C2 1.518(6) . ? C1 H1 0.9900 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 H2C 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C4 C6 1.521(6) . ? C4 C5 1.524(7) . ? C4 H4 0.9900 . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C7 C9 1.514(7) . ? C7 C8 1.534(8) . ? C7 H7 0.9900 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 H8C 0.9700 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 H9C 0.9700 . ? 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 P1 Ru1 P1 180.00(5) . 3 ? P1 Ru1 Cl1 89.47(5) . . ? P1 Ru1 Cl1 90.53(5) 3 . ? P1 Ru1 Cl1 90.53(5) . 3 ? P1 Ru1 Cl1 89.47(5) 3 3 ? Cl1 Ru1 Cl1 180.0(2) . 3 ? P1 Ru1 H1RU 90.3 . . ? P1 Ru1 H1RU 89.7 3 . ? Cl1 Ru1 H1RU 2.0 . . ? Cl1 Ru1 H1RU 178.0 3 . ? Ru1 Cl1 H1RU 3.8 . . ? C7 P1 C1 103.0(2) . . ? C7 P1 C4 110.1(2) . . ? C1 P1 C4 103.07(19) . . ? C7 P1 Ru1 113.83(15) . . ? C1 P1 Ru1 112.61(13) . . ? C4 P1 Ru1 113.25(13) . . ? C3 C1 C2 110.0(4) . . ? C3 C1 P1 110.9(3) . . ? C2 C1 P1 110.9(3) . . ? C3 C1 H1 108.3 . . ? C2 C1 H1 108.3 . . ? P1 C1 H1 108.3 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C6 C4 C5 110.9(4) . . ? C6 C4 P1 117.5(3) . . ? C5 C4 P1 112.8(4) . . ? C6 C4 H4 104.8 . . ? C5 C4 H4 104.8 . . ? P1 C4 H4 104.8 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C9 C7 C8 110.7(5) . . ? C9 C7 P1 117.5(4) . . ? C8 C7 P1 111.4(4) . . ? C9 C7 H7 105.4 . . ? C8 C7 H7 105.4 . . ? P1 C7 H7 105.4 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Ru1 P1 C7 149.75(17) 3 . . . ? Cl1 Ru1 P1 C7 -28.97(19) . . . . ? Cl1 Ru1 P1 C7 151.03(19) 3 . . . ? P1 Ru1 P1 C1 -93.44(14) 3 . . . ? Cl1 Ru1 P1 C1 87.84(16) . . . . ? Cl1 Ru1 P1 C1 -92.16(16) 3 . . . ? P1 Ru1 P1 C4 23.03(17) 3 . . . ? Cl1 Ru1 P1 C4 -155.69(19) . . . . ? Cl1 Ru1 P1 C4 24.31(19) 3 . . . ? C7 P1 C1 C3 -172.8(3) . . . . ? C4 P1 C1 C3 -58.3(4) . . . . ? Ru1 P1 C1 C3 64.1(3) . . . . ? C7 P1 C1 C2 64.7(4) . . . . ? C4 P1 C1 C2 179.2(3) . . . . ? Ru1 P1 C1 C2 -58.4(3) . . . . ? C7 P1 C4 C6 60.3(5) . . . . ? C1 P1 C4 C6 -49.0(5) . . . . ? Ru1 P1 C4 C6 -171.0(4) . . . . ? C7 P1 C4 C5 -70.5(4) . . . . ? C1 P1 C4 C5 -179.9(4) . . . . ? Ru1 P1 C4 C5 58.2(4) . . . . ? C1 P1 C7 C9 52.2(4) . . . . ? C4 P1 C7 C9 -57.2(5) . . . . ? Ru1 P1 C7 C9 174.5(4) . . . . ? C1 P1 C7 C8 -178.5(4) . . . . ? C4 P1 C7 C8 72.1(5) . . . . ? Ru1 P1 C7 C8 -56.3(5) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.84 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.338 _refine_diff_density_min -0.625 _refine_diff_density_rms 0.113 ##################################################################### data_cpd1D _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H43 Cl P2 Ru' _chemical_formula_weight 457.98 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' 'Cl' 'Cl' 0.1484 0.1585 '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 'P 21/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 8.0641(8) _cell_length_b 8.9361(6) _cell_length_c 16.6840(15) _cell_angle_alpha 90.00 _cell_angle_beta 92.736(11) _cell_angle_gamma 90.00 _cell_volume 1200.91(18) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 3.34 _cell_measurement_theta_max 25.87 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.267 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484 _exptl_absorpt_coefficient_mu 0.895 _exptl_absorpt_correction_type empirical_DIFABS _exptl_absorpt_correction_T_min 0.733 _exptl_absorpt_correction_T_max 0.925 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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_type 'STOE Image Plate Diffraction System' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 8559 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0166 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 25.87 _reflns_number_total 2272 _reflns_number_gt 1977 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_cell_refinement 'CELL (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_data_reduction 'INTEGRATE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON/PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+3.3575P] 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 2272 _refine_ls_number_parameters 112 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0474 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1421 _refine_ls_wR_factor_gt 0.1361 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.126 _refine_ls_shift/su_max 0.000 _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 Ru1 Ru 0.0000 0.5000 0.5000 0.0236(2) Uani 1 2 d S . . H1RU H -0.0029 0.6353 0.5662 0.035 Uiso 0.50 1 d P . . Cl1 Cl 0.0119(5) 0.6990(3) 0.59765(18) 0.0620(9) Uani 0.50 1 d P . . P1 P -0.12514(13) 0.66354(13) 0.40265(6) 0.0242(3) Uani 1 1 d . . . C1 C -0.2353(6) 0.8227(6) 0.4472(3) 0.0368(11) Uani 1 1 d . . . H1 H -0.1510 0.8714 0.4836 0.044 Uiso 1 1 calc R . . C2 C -0.2981(9) 0.9469(8) 0.3909(4) 0.0575(16) Uani 1 1 d . . . H2A H -0.3938 0.9115 0.3589 0.086 Uiso 1 1 calc R . . H2B H -0.2109 0.9753 0.3558 0.086 Uiso 1 1 calc R . . H2C H -0.3296 1.0330 0.4222 0.086 Uiso 1 1 calc R . . C3 C -0.3719(9) 0.7729(9) 0.5020(4) 0.069(2) Uani 1 1 d . . . H3A H -0.4073 0.8575 0.5334 0.104 Uiso 1 1 calc R . . H3B H -0.3294 0.6948 0.5379 0.104 Uiso 1 1 calc R . . H3C H -0.4656 0.7346 0.4696 0.104 Uiso 1 1 calc R . . C4 C 0.0302(5) 0.7565(5) 0.3407(3) 0.0319(10) Uani 1 1 d . . . H4 H -0.0302 0.8183 0.2996 0.038 Uiso 1 1 calc R . . C5 C 0.1415(7) 0.8582(7) 0.3915(4) 0.0543(15) Uani 1 1 d . . . H5A H 0.1941 0.8013 0.4352 0.081 Uiso 1 1 calc R . . H5B H 0.0759 0.9383 0.4132 0.081 Uiso 1 1 calc R . . H5C H 0.2261 0.9004 0.3588 0.081 Uiso 1 1 calc R . . C6 C 0.1327(7) 0.6423(7) 0.2980(3) 0.0511(14) Uani 1 1 d . . . H6A H 0.2092 0.6934 0.2642 0.077 Uiso 1 1 calc R . . H6B H 0.0599 0.5784 0.2652 0.077 Uiso 1 1 calc R . . H6C H 0.1948 0.5818 0.3373 0.077 Uiso 1 1 calc R . . C7 C -0.2638(6) 0.5676(6) 0.3270(3) 0.0396(11) Uani 1 1 d . . . H7 H -0.1935 0.4917 0.3018 0.047 Uiso 1 1 calc R . . C8 C -0.4002(10) 0.4791(9) 0.3666(5) 0.077(2) Uani 1 1 d . . . H8A H -0.4849 0.5474 0.3838 0.115 Uiso 1 1 calc R . . H8B H -0.3526 0.4255 0.4128 0.115 Uiso 1 1 calc R . . H8C H -0.4493 0.4082 0.3284 0.115 Uiso 1 1 calc R . . C9 C -0.3374(9) 0.6615(8) 0.2579(4) 0.0624(17) Uani 1 1 d . . . H9A H -0.3920 0.5964 0.2183 0.094 Uiso 1 1 calc R . . H9B H -0.2495 0.7166 0.2333 0.094 Uiso 1 1 calc R . . H9C H -0.4176 0.7312 0.2780 0.094 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0254(3) 0.0227(3) 0.0226(3) 0.00113(16) -0.00032(18) 0.00189(17) Cl1 0.086(2) 0.0467(17) 0.0502(15) 0.0184(12) -0.0246(15) 0.0214(15) P1 0.0223(5) 0.0255(6) 0.0247(5) 0.0033(4) 0.0008(4) 0.0022(4) C1 0.036(2) 0.039(3) 0.036(2) 0.000(2) 0.0072(19) 0.014(2) C2 0.071(4) 0.047(3) 0.055(3) 0.009(3) 0.009(3) 0.032(3) C3 0.061(4) 0.077(5) 0.074(4) 0.017(4) 0.040(3) 0.026(4) C4 0.029(2) 0.034(3) 0.033(2) 0.0110(18) 0.0047(17) 0.0020(18) C5 0.048(3) 0.052(4) 0.063(3) 0.004(3) 0.007(3) -0.017(3) C6 0.044(3) 0.062(4) 0.049(3) 0.008(3) 0.021(2) 0.008(3) C7 0.036(2) 0.042(3) 0.040(3) 0.000(2) -0.010(2) -0.002(2) C8 0.057(4) 0.092(6) 0.080(5) 0.009(4) -0.016(4) -0.042(4) C9 0.065(4) 0.068(4) 0.050(3) 0.005(3) -0.031(3) 0.002(3) _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 P1 2.3739(10) . ? Ru1 P1 2.3739(10) 3_566 ? Ru1 Cl1 2.411(3) 3_566 ? Ru1 Cl1 2.411(3) . ? P1 C1 1.852(5) . ? P1 C7 1.856(5) . ? P1 C4 1.858(4) . ? C1 C2 1.525(7) . ? C1 C3 1.531(7) . ? C4 C5 1.509(8) . ? C4 C6 1.513(7) . ? C7 C9 1.524(7) . ? C7 C8 1.531(9) . ? 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 P1 Ru1 P1 180.00(4) . 3_566 ? P1 Ru1 Cl1 89.41(6) . 3_566 ? P1 Ru1 Cl1 90.59(6) 3_566 3_566 ? P1 Ru1 Cl1 90.59(6) . . ? P1 Ru1 Cl1 89.41(6) 3_566 . ? Cl1 Ru1 Cl1 180.000(1) 3_566 . ? C1 P1 C7 110.1(2) . . ? C1 P1 C4 103.3(2) . . ? C7 P1 C4 103.2(2) . . ? C1 P1 Ru1 113.22(15) . . ? C7 P1 Ru1 113.81(17) . . ? C4 P1 Ru1 112.33(14) . . ? C2 C1 C3 110.6(5) . . ? C2 C1 P1 117.6(3) . . ? C3 C1 P1 112.9(4) . . ? C5 C4 C6 110.3(4) . . ? C5 C4 P1 110.9(3) . . ? C6 C4 P1 111.0(3) . . ? C9 C7 C8 110.5(5) . . ? C9 C7 P1 117.5(4) . . ? C8 C7 P1 111.5(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Ru1 P1 C1 -166(66) 3_566 . . . ? Cl1 Ru1 P1 C1 155.7(2) 3_566 . . . ? Cl1 Ru1 P1 C1 -24.3(2) . . . . ? P1 Ru1 P1 C7 67(68) 3_566 . . . ? Cl1 Ru1 P1 C7 29.1(2) 3_566 . . . ? Cl1 Ru1 P1 C7 -150.9(2) . . . . ? P1 Ru1 P1 C4 -50(63) 3_566 . . . ? Cl1 Ru1 P1 C4 -87.78(19) 3_566 . . . ? Cl1 Ru1 P1 C4 92.22(19) . . . . ? C7 P1 C1 C2 -60.2(5) . . . . ? C4 P1 C1 C2 49.4(5) . . . . ? Ru1 P1 C1 C2 171.1(4) . . . . ? C7 P1 C1 C3 70.5(5) . . . . ? C4 P1 C1 C3 -179.9(4) . . . . ? Ru1 P1 C1 C3 -58.2(5) . . . . ? C1 P1 C4 C5 57.7(4) . . . . ? C7 P1 C4 C5 172.4(4) . . . . ? Ru1 P1 C4 C5 -64.6(4) . . . . ? C1 P1 C4 C6 -179.3(4) . . . . ? C7 P1 C4 C6 -64.7(4) . . . . ? Ru1 P1 C4 C6 58.3(4) . . . . ? C1 P1 C7 C9 57.0(5) . . . . ? C4 P1 C7 C9 -52.7(5) . . . . ? Ru1 P1 C7 C9 -174.7(4) . . . . ? C1 P1 C7 C8 -71.9(5) . . . . ? C4 P1 C7 C8 178.4(5) . . . . ? Ru1 P1 C7 C8 56.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.87 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 1.773 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.141 ########################################################## data_cpd1Cy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H67 Cl P2 Ru' _chemical_formula_weight 698.36 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' 'Cl' 'Cl' 0.1484 0.1585 '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 triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8438(8) _cell_length_b 10.2011(8) _cell_length_c 10.8356(9) _cell_angle_alpha 114.290(9) _cell_angle_beta 108.475(9) _cell_angle_gamma 90.824(10) _cell_volume 927.37(13) _cell_formula_units_Z 1 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 25.85 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 374 _exptl_absorpt_coefficient_mu 0.603 _exptl_absorpt_correction_type empirical_DIFABS _exptl_absorpt_correction_T_min 0.513 _exptl_absorpt_correction_T_max 0.846 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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_type 'STOE Image Plate Diffraction System' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 6747 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0253 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 25.85 _reflns_number_total 3181 _reflns_number_gt 2953 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_cell_refinement 'CELL (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_data_reduction 'INTEGRATE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON/PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+1.3096P] 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 3181 _refine_ls_number_parameters 187 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.1277 _refine_ls_wR_factor_gt 0.1251 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.090 _refine_ls_shift/su_max 0.000 _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 Ru1 Ru 0.0000 0.0000 0.0000 0.02174(16) Uani 1 2 d S . . H1RU H 0.1179 0.0473 -0.0654 0.033 Uiso 0.50 1 d P . . Cl1 Cl 0.1512(2) 0.0825(2) -0.09629(19) 0.0389(5) Uani 0.50 1 d P . . P1 P 0.20266(9) 0.02805(9) 0.20439(9) 0.0219(2) Uani 1 1 d . . . C1 C 0.2581(4) -0.1475(4) 0.1979(4) 0.0259(7) Uani 1 1 d . . . H1 H 0.3492 -0.1244 0.2812 0.031 Uiso 1 1 calc R . . C2 C 0.1458(5) -0.2433(5) 0.2091(5) 0.0367(9) Uani 1 1 d . . . H2A H 0.1289 -0.1899 0.3001 0.044 Uiso 1 1 calc R . . H2B H 0.0536 -0.2657 0.1291 0.044 Uiso 1 1 calc R . . C3 C 0.1974(5) -0.3853(5) 0.2040(5) 0.0417(10) Uani 1 1 d . . . H3A H 0.1228 -0.4455 0.2092 0.050 Uiso 1 1 calc R . . H3B H 0.2861 -0.3634 0.2877 0.050 Uiso 1 1 calc R . . C4 C 0.2278(5) -0.4699(5) 0.0644(5) 0.0413(10) Uani 1 1 d . . . H4A H 0.2641 -0.5588 0.0644 0.050 Uiso 1 1 calc R . . H4B H 0.1375 -0.4984 -0.0193 0.050 Uiso 1 1 calc R . . C5 C 0.3398(5) -0.3755(5) 0.0526(5) 0.0414(10) Uani 1 1 d . . . H5A H 0.4323 -0.3539 0.1322 0.050 Uiso 1 1 calc R . . H5B H 0.3560 -0.4293 -0.0387 0.050 Uiso 1 1 calc R . . C6 C 0.2906(5) -0.2342(4) 0.0582(4) 0.0356(9) Uani 1 1 d . . . H6A H 0.2029 -0.2555 -0.0262 0.043 Uiso 1 1 calc R . . H6B H 0.3664 -0.1746 0.0540 0.043 Uiso 1 1 calc R . . C7 C 0.1665(4) 0.1103(4) 0.3768(4) 0.0268(7) Uani 1 1 d . . . H7 H 0.0900 0.0378 0.3655 0.032 Uiso 1 1 calc R . . C8 C 0.2916(4) 0.1310(5) 0.5142(4) 0.0363(9) Uani 1 1 d . . . H8A H 0.3316 0.0403 0.4975 0.044 Uiso 1 1 calc R . . H8B H 0.3692 0.2078 0.5373 0.044 Uiso 1 1 calc R . . C9 C 0.2389(5) 0.1722(5) 0.6403(4) 0.0426(10) Uani 1 1 d . . . H9A H 0.1673 0.0916 0.6203 0.051 Uiso 1 1 calc R . . H9B H 0.3210 0.1883 0.7278 0.051 Uiso 1 1 calc R . . C10 C 0.1714(5) 0.3077(5) 0.6663(4) 0.0437(10) Uani 1 1 d . . . H10A H 0.2461 0.3909 0.6979 0.052 Uiso 1 1 calc R . . H10B H 0.1326 0.3274 0.7439 0.052 Uiso 1 1 calc R . . C11 C 0.0499(5) 0.2920(5) 0.5304(5) 0.0441(10) Uani 1 1 d . . . H11A H 0.0137 0.3848 0.5490 0.053 Uiso 1 1 calc R . . H11B H -0.0306 0.2178 0.5067 0.053 Uiso 1 1 calc R . . C12 C 0.0998(4) 0.2491(5) 0.4019(4) 0.0365(9) Uani 1 1 d . . . H12A H 0.1718 0.3285 0.4201 0.044 Uiso 1 1 calc R . . H12B H 0.0168 0.2328 0.3150 0.044 Uiso 1 1 calc R . . C13 C 0.3743(4) 0.1305(4) 0.2258(4) 0.0278(7) Uani 1 1 d . . . H13 H 0.3765 0.0928 0.1265 0.033 Uiso 1 1 calc R . . C14 C 0.5188(4) 0.1077(5) 0.3150(5) 0.0393(9) Uani 1 1 d . . . H14A H 0.5287 0.1499 0.4172 0.047 Uiso 1 1 calc R . . H14B H 0.5214 0.0030 0.2820 0.047 Uiso 1 1 calc R . . C15 C 0.6440(4) 0.1803(6) 0.2980(6) 0.0519(12) Uani 1 1 d . . . H15A H 0.7362 0.1676 0.3578 0.062 Uiso 1 1 calc R . . H15B H 0.6377 0.1318 0.1968 0.062 Uiso 1 1 calc R . . C16 C 0.6427(5) 0.3395(6) 0.3410(7) 0.0584(14) Uani 1 1 d . . . H16A H 0.7208 0.3797 0.3222 0.070 Uiso 1 1 calc R . . H16B H 0.6606 0.3903 0.4450 0.070 Uiso 1 1 calc R . . C17 C 0.4986(5) 0.3652(6) 0.2578(6) 0.0517(12) Uani 1 1 d . . . H17A H 0.4871 0.3263 0.1553 0.062 Uiso 1 1 calc R . . H17B H 0.4977 0.4704 0.2943 0.062 Uiso 1 1 calc R . . C18 C 0.3717(4) 0.2927(5) 0.2723(5) 0.0366(9) Uani 1 1 d . . . H18A H 0.3768 0.3395 0.3732 0.044 Uiso 1 1 calc R . . H18B H 0.2801 0.3061 0.2123 0.044 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0224(2) 0.0224(3) 0.0202(2) 0.00969(16) 0.00673(15) 0.00324(14) Cl1 0.0319(9) 0.0457(13) 0.0253(8) 0.0142(8) -0.0054(7) 0.0055(8) P1 0.0229(4) 0.0193(5) 0.0215(4) 0.0098(4) 0.0045(3) 0.0019(3) C1 0.0286(17) 0.020(2) 0.0276(16) 0.0109(14) 0.0079(13) 0.0043(13) C2 0.045(2) 0.025(2) 0.047(2) 0.0176(18) 0.0236(18) 0.0066(16) C3 0.053(3) 0.027(3) 0.052(2) 0.022(2) 0.020(2) 0.0066(18) C4 0.047(2) 0.021(2) 0.048(2) 0.0119(18) 0.0108(18) 0.0053(16) C5 0.048(2) 0.028(3) 0.045(2) 0.0091(18) 0.0208(19) 0.0098(17) C6 0.047(2) 0.025(2) 0.036(2) 0.0116(17) 0.0187(17) 0.0061(16) C7 0.0300(17) 0.025(2) 0.0229(16) 0.0100(14) 0.0072(13) 0.0028(13) C8 0.039(2) 0.040(3) 0.0253(17) 0.0138(17) 0.0062(15) 0.0086(16) C9 0.048(2) 0.049(3) 0.0253(18) 0.0154(18) 0.0075(16) -0.0001(19) C10 0.050(2) 0.041(3) 0.031(2) 0.0041(17) 0.0191(17) -0.0014(19) C11 0.045(2) 0.042(3) 0.041(2) 0.0103(19) 0.0213(18) 0.0113(19) C12 0.043(2) 0.030(2) 0.0345(19) 0.0125(17) 0.0142(16) 0.0125(16) C13 0.0241(16) 0.026(2) 0.0319(18) 0.0149(15) 0.0054(13) 0.0024(13) C14 0.0268(18) 0.039(3) 0.051(2) 0.026(2) 0.0038(16) 0.0017(16) C15 0.026(2) 0.050(3) 0.080(3) 0.035(3) 0.010(2) 0.0032(18) C16 0.033(2) 0.049(3) 0.093(4) 0.038(3) 0.014(2) -0.005(2) C17 0.042(2) 0.039(3) 0.088(4) 0.040(3) 0.024(2) 0.0041(19) C18 0.0310(19) 0.029(2) 0.053(2) 0.0226(19) 0.0135(17) 0.0038(15) _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 P1 2.3724(8) 2 ? Ru1 P1 2.3724(8) . ? Ru1 Cl1 2.384(2) 2 ? Ru1 Cl1 2.384(2) . ? P1 C7 1.860(3) . ? P1 C1 1.860(4) . ? P1 C13 1.871(3) . ? C1 C2 1.531(5) . ? C1 C6 1.545(5) . ? C2 C3 1.528(6) . ? C3 C4 1.531(6) . ? C4 C5 1.524(6) . ? C5 C6 1.511(6) . ? C7 C12 1.528(5) . ? C7 C8 1.533(5) . ? C8 C9 1.516(5) . ? C9 C10 1.503(7) . ? C10 C11 1.520(7) . ? C11 C12 1.520(5) . ? C13 C18 1.522(6) . ? C13 C14 1.528(5) . ? C14 C15 1.527(6) . ? C15 C16 1.496(7) . ? C16 C17 1.513(7) . ? C17 C18 1.525(5) . ? 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 P1 Ru1 P1 180.00(4) 2 . ? P1 Ru1 Cl1 91.62(4) 2 2 ? P1 Ru1 Cl1 88.38(4) . 2 ? P1 Ru1 Cl1 88.38(4) 2 . ? P1 Ru1 Cl1 91.62(4) . . ? Cl1 Ru1 Cl1 180.00(11) 2 . ? C7 P1 C1 102.95(16) . . ? C7 P1 C13 109.51(17) . . ? C1 P1 C13 102.12(16) . . ? C7 P1 Ru1 113.08(11) . . ? C1 P1 Ru1 113.66(11) . . ? C13 P1 Ru1 114.41(11) . . ? C2 C1 C6 109.5(3) . . ? C2 C1 P1 113.4(3) . . ? C6 C1 P1 110.5(2) . . ? C3 C2 C1 111.1(3) . . ? C2 C3 C4 110.7(3) . . ? C5 C4 C3 110.0(4) . . ? C6 C5 C4 111.4(3) . . ? C5 C6 C1 111.4(3) . . ? C12 C7 C8 110.4(3) . . ? C12 C7 P1 114.6(2) . . ? C8 C7 P1 116.4(3) . . ? C9 C8 C7 110.5(3) . . ? C10 C9 C8 111.5(4) . . ? C9 C10 C11 111.4(3) . . ? C10 C11 C12 112.2(3) . . ? C11 C12 C7 110.4(3) . . ? C18 C13 C14 110.0(3) . . ? C18 C13 P1 113.2(2) . . ? C14 C13 P1 118.3(3) . . ? C15 C14 C13 109.7(3) . . ? C16 C15 C14 112.4(4) . . ? C15 C16 C17 111.1(4) . . ? C16 C17 C18 111.6(4) . . ? C13 C18 C17 111.1(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Ru1 P1 C7 -151(35) 2 . . . ? Cl1 Ru1 P1 C7 -42.18(14) 2 . . . ? Cl1 Ru1 P1 C7 137.82(14) . . . . ? P1 Ru1 P1 C1 -34(35) 2 . . . ? Cl1 Ru1 P1 C1 74.73(13) 2 . . . ? Cl1 Ru1 P1 C1 -105.27(13) . . . . ? P1 Ru1 P1 C13 83(37) 2 . . . ? Cl1 Ru1 P1 C13 -168.48(14) 2 . . . ? Cl1 Ru1 P1 C13 11.52(14) . . . . ? C7 P1 C1 C2 55.6(3) . . . . ? C13 P1 C1 C2 169.1(3) . . . . ? Ru1 P1 C1 C2 -67.1(3) . . . . ? C7 P1 C1 C6 179.0(3) . . . . ? C13 P1 C1 C6 -67.4(3) . . . . ? Ru1 P1 C1 C6 56.3(3) . . . . ? C6 C1 C2 C3 56.3(4) . . . . ? P1 C1 C2 C3 -179.7(3) . . . . ? C1 C2 C3 C4 -57.9(5) . . . . ? C2 C3 C4 C5 57.2(5) . . . . ? C3 C4 C5 C6 -57.1(5) . . . . ? C4 C5 C6 C1 56.9(5) . . . . ? C2 C1 C6 C5 -55.9(4) . . . . ? P1 C1 C6 C5 178.5(3) . . . . ? C1 P1 C7 C12 -172.7(3) . . . . ? C13 P1 C7 C12 79.3(3) . . . . ? Ru1 P1 C7 C12 -49.6(3) . . . . ? C1 P1 C7 C8 56.4(3) . . . . ? C13 P1 C7 C8 -51.7(3) . . . . ? Ru1 P1 C7 C8 179.5(2) . . . . ? C12 C7 C8 C9 57.6(4) . . . . ? P1 C7 C8 C9 -169.6(3) . . . . ? C7 C8 C9 C10 -57.0(5) . . . . ? C8 C9 C10 C11 55.1(5) . . . . ? C9 C10 C11 C12 -54.4(5) . . . . ? C10 C11 C12 C7 54.9(5) . . . . ? C8 C7 C12 C11 -56.3(4) . . . . ? P1 C7 C12 C11 169.9(3) . . . . ? C7 P1 C13 C18 -56.7(3) . . . . ? C1 P1 C13 C18 -165.3(3) . . . . ? Ru1 P1 C13 C18 71.4(3) . . . . ? C7 P1 C13 C14 74.1(3) . . . . ? C1 P1 C13 C14 -34.5(3) . . . . ? Ru1 P1 C13 C14 -157.8(3) . . . . ? C18 C13 C14 C15 -57.2(5) . . . . ? P1 C13 C14 C15 170.6(3) . . . . ? C13 C14 C15 C16 57.1(6) . . . . ? C14 C15 C16 C17 -55.4(6) . . . . ? C15 C16 C17 C18 54.0(6) . . . . ? C14 C13 C18 C17 57.1(5) . . . . ? P1 C13 C18 C17 -168.1(3) . . . . ? C16 C17 C18 C13 -55.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.886 _diffrn_reflns_theta_full 25.85 _diffrn_measured_fraction_theta_full 0.886 _refine_diff_density_max 1.634 _refine_diff_density_min -1.039 _refine_diff_density_rms 0.099 ####################################################END