# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1821 # CIF not available for structure 2 data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H40 As4 Cl F6 N2 P Ru' _chemical_formula_weight 1009.81 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' 'F' 'F' 0.0171 0.0103 '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' 'As' 'As' 0.0499 2.0058 '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 ? _symmetry_space_group_name_H-M ? 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 17.847(4) _cell_length_b 9.386(2) _cell_length_c 27.936(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.44(3) _cell_angle_gamma 90.00 _cell_volume 4586.6(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 3.342 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18799 _diffrn_reflns_av_R_equivalents 0.1061 _diffrn_reflns_av_sigmaI/netI 0.1205 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 22.50 _reflns_number_total 5811 _reflns_number_gt 3558 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^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 5811 _refine_ls_number_parameters 414 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.1257 _refine_ls_R_factor_gt 0.0727 _refine_ls_wR_factor_ref 0.1881 _refine_ls_wR_factor_gt 0.1663 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 3.438 _refine_ls_shift/su_max 2.506 _refine_ls_shift/su_mean 0.089 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 0.2578(2) 0.1201(3) 0.11244(15) 0.0314(13) Uani 1 1 d . . . As1 As 0.1403(3) 0.2530(5) 0.0868(2) 0.0441(18) Uani 1 1 d . . . As2 As 0.2209(3) 0.0042(4) 0.03387(19) 0.0326(15) Uani 1 1 d . . . As3 As 0.3669(3) -0.0324(4) 0.14146(18) 0.0310(15) Uani 1 1 d . . . As4 As 0.2858(3) 0.2228(4) 0.1931(2) 0.0446(17) Uani 1 1 d . . . Cl1 Cl 0.1829(8) -0.0576(11) 0.1471(5) 0.048(4) Uani 1 1 d . . . P1 P 0.1784(11) 0.5262(18) -0.0923(7) 0.074(5) Uani 1 1 d . . . F1 F 0.247(2) 0.630(4) -0.0736(15) 0.107(13) Uani 1 1 d U . . F2 F 0.240(3) 0.408(6) -0.0892(19) 0.184(19) Uani 1 1 d U . . F3 F 0.184(3) 0.566(5) -0.1471(15) 0.131(15) Uani 1 1 d U . . F4 F 0.112(4) 0.427(6) -0.110(2) 0.205(18) Uani 1 1 d U . . F5 F 0.124(3) 0.654(5) -0.0957(18) 0.151(17) Uani 1 1 d U . . F6 F 0.173(2) 0.499(4) -0.0360(14) 0.097(12) Uani 1 1 d U . . N1 N 0.324(2) 0.273(3) 0.0857(14) 0.027(9) Uani 1 1 d . . . N2 N 0.542(2) 0.832(4) 0.0060(18) 0.046(12) Uani 1 1 d . . . C1 C 0.138(3) 0.459(4) 0.081(2) 0.056(17) Uani 1 1 d . . . H1A H 0.1706 0.4884 0.0593 0.084 Uiso 1 1 calc R . . H1B H 0.1570 0.5005 0.1129 0.084 Uiso 1 1 calc R . . H1C H 0.0871 0.4905 0.0691 0.084 Uiso 1 1 calc R . . C2 C 0.058(3) 0.227(5) 0.123(2) 0.07(2) Uani 1 1 d . . . H2A H 0.0705 0.2763 0.1540 0.111 Uiso 1 1 calc R . . H2B H 0.0512 0.1276 0.1290 0.111 Uiso 1 1 calc R . . H2C H 0.0110 0.2654 0.1046 0.111 Uiso 1 1 calc R . . C3 C 0.092(3) 0.194(5) 0.021(2) 0.046(15) Uani 1 1 d . . . C4 C 0.025(3) 0.259(6) -0.006(3) 0.07(2) Uani 1 1 d . . . H4 H 0.0018 0.3328 0.0081 0.083 Uiso 1 1 calc R . . C5 C -0.005(4) 0.213(7) -0.052(3) 0.08(2) Uani 1 1 d . . . H5 H -0.0510 0.2515 -0.0684 0.098 Uiso 1 1 calc R . . C6 C 0.031(4) 0.108(6) -0.075(3) 0.08(2) Uani 1 1 d . . . H6 H 0.0139 0.0862 -0.1075 0.094 Uiso 1 1 calc R . . C7 C 0.092(3) 0.040(5) -0.048(3) 0.058(18) Uani 1 1 d . . . H7 H 0.1133 -0.0378 -0.0615 0.070 Uiso 1 1 calc R . . C8 C 0.124(3) 0.086(5) 0.000(2) 0.038(13) Uani 1 1 d . . . C9 C 0.282(3) 0.018(4) -0.0160(18) 0.046(15) Uani 1 1 d . . . H9A H 0.3351 0.0151 -0.0010 0.069 Uiso 1 1 calc R . . H9B H 0.2707 0.1060 -0.0334 0.069 Uiso 1 1 calc R . . H9C H 0.2700 -0.0604 -0.0383 0.069 Uiso 1 1 calc R . . C10 C 0.199(3) -0.196(4) 0.0335(19) 0.046(15) Uani 1 1 d . . . H10A H 0.1641 -0.2205 0.0040 0.069 Uiso 1 1 calc R . . H10B H 0.1775 -0.2199 0.0612 0.069 Uiso 1 1 calc R . . H10C H 0.2460 -0.2489 0.0350 0.069 Uiso 1 1 calc R . . C11 C 0.461(3) -0.024(5) 0.1155(19) 0.046(14) Uani 1 1 d . . . H11A H 0.4816 0.0707 0.1193 0.069 Uiso 1 1 calc R . . H11B H 0.4501 -0.0490 0.0815 0.069 Uiso 1 1 calc R . . H11C H 0.4978 -0.0898 0.1330 0.069 Uiso 1 1 calc R . . C12 C 0.354(3) -0.239(4) 0.1420(18) 0.042(14) Uani 1 1 d . . . H12A H 0.3978 -0.2815 0.1627 0.062 Uiso 1 1 calc R . . H12B H 0.3491 -0.2754 0.1094 0.062 Uiso 1 1 calc R . . H12C H 0.3089 -0.2621 0.1543 0.062 Uiso 1 1 calc R . . C13 C 0.406(3) 0.007(4) 0.2111(17) 0.035(13) Uani 1 1 d . . . C14 C 0.470(3) -0.065(5) 0.2375(18) 0.046(15) Uani 1 1 d . . . H14 H 0.4946 -0.1337 0.2222 0.056 Uiso 1 1 calc R . . C15 C 0.496(3) -0.035(6) 0.285(2) 0.058(16) Uani 1 1 d . . . H15 H 0.5374 -0.0837 0.3032 0.069 Uiso 1 1 calc R . . C16 C 0.458(4) 0.076(7) 0.308(2) 0.066(18) Uani 1 1 d . . . H16 H 0.4776 0.1007 0.3401 0.079 Uiso 1 1 calc R . . C17 C 0.395(4) 0.146(6) 0.283(2) 0.060(17) Uani 1 1 d . . . H17 H 0.3698 0.2132 0.2990 0.072 Uiso 1 1 calc R . . C18 C 0.368(3) 0.114(5) 0.234(2) 0.044(14) Uani 1 1 d . . . C19 C 0.210(4) 0.229(5) 0.232(2) 0.08(2) Uani 1 1 d . . . H19A H 0.2325 0.2098 0.2651 0.113 Uiso 1 1 calc R . . H19B H 0.1712 0.1588 0.2202 0.113 Uiso 1 1 calc R . . H19C H 0.1866 0.3219 0.2292 0.113 Uiso 1 1 calc R . . C20 C 0.328(5) 0.417(5) 0.204(2) 0.10(3) Uani 1 1 d . . . H20A H 0.3250 0.4473 0.2368 0.151 Uiso 1 1 calc R . . H20B H 0.2986 0.4813 0.1811 0.151 Uiso 1 1 calc R . . H20C H 0.3801 0.4176 0.2007 0.151 Uiso 1 1 calc R . . C21 C 0.393(3) 0.315(4) 0.1109(18) 0.033(12) Uani 1 1 d . . . H21 H 0.4114 0.2694 0.1405 0.039 Uiso 1 1 calc R . . C22 C 0.437(3) 0.420(5) 0.0962(18) 0.042(13) Uani 1 1 d . . . H22 H 0.4854 0.4412 0.1148 0.050 Uiso 1 1 calc R . . C23 C 0.410(3) 0.492(4) 0.0536(17) 0.028(12) Uani 1 1 d . . . C24 C 0.340(3) 0.455(4) 0.0260(17) 0.029(12) Uani 1 1 d . . . H24 H 0.3211 0.5023 -0.0031 0.035 Uiso 1 1 calc R . . C25 C 0.299(3) 0.344(4) 0.0424(17) 0.030(12) Uani 1 1 d . . . H25 H 0.2522 0.3178 0.0232 0.036 Uiso 1 1 calc R . . C26 C 0.532(3) 0.637(4) 0.0608(18) 0.041(14) Uani 1 1 d . . . H26 H 0.5551 0.5829 0.0876 0.049 Uiso 1 1 calc R . . C27 C 0.573(3) 0.747(5) 0.043(2) 0.047(15) Uani 1 1 d . . . H27 H 0.6235 0.7613 0.0577 0.057 Uiso 1 1 calc R . . C28 C 0.457(3) 0.612(4) 0.0370(19) 0.035(13) Uani 1 1 d . . . C29 C 0.469(3) 0.806(4) -0.016(2) 0.045(15) Uani 1 1 d . . . H29 H 0.4477 0.8639 -0.0420 0.054 Uiso 1 1 calc R . . C30 C 0.424(3) 0.698(4) -0.0019(19) 0.042(14) Uani 1 1 d . . . H30 H 0.3737 0.6839 -0.0180 0.051 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 0.043(3) 0.0141(19) 0.042(3) 0.0021(16) 0.020(2) 0.0020(16) As1 0.044(4) 0.020(3) 0.076(5) 0.010(2) 0.029(3) 0.007(2) As2 0.033(3) 0.018(2) 0.047(4) 0.002(2) 0.009(3) -0.002(2) As3 0.043(4) 0.020(2) 0.032(3) 0.001(2) 0.013(3) 0.000(2) As4 0.082(5) 0.016(3) 0.042(4) 0.000(2) 0.028(3) 0.001(2) Cl1 0.060(9) 0.019(6) 0.073(11) 0.010(6) 0.034(8) 0.002(5) P1 0.072(13) 0.078(12) 0.060(13) 0.001(9) -0.014(11) 0.003(10) F1 0.106(13) 0.106(13) 0.106(13) 0.001(4) 0.017(5) -0.009(4) F2 0.213(19) 0.185(19) 0.137(19) -0.015(4) -0.006(5) 0.102(4) F3 0.133(16) 0.178(16) 0.084(16) 0.000(4) 0.025(5) 0.000(4) F4 0.208(18) 0.207(18) 0.146(18) 0.026(4) -0.097(5) -0.123(4) F5 0.144(17) 0.157(17) 0.151(17) 0.009(4) 0.029(5) 0.057(4) F6 0.097(13) 0.104(13) 0.091(13) 0.001(4) 0.019(5) 0.000(4) N1 0.03(3) 0.03(2) 0.03(3) 0.000(18) 0.02(2) -0.009(17) N2 0.03(3) 0.03(2) 0.09(4) 0.00(2) 0.03(3) 0.003(19) C1 0.07(4) 0.02(3) 0.09(5) 0.01(3) 0.03(4) 0.01(2) C2 0.08(5) 0.03(3) 0.13(6) 0.02(3) 0.06(4) 0.02(3) C3 0.05(4) 0.02(3) 0.06(4) 0.01(2) 0.01(3) 0.00(2) C4 0.06(5) 0.04(3) 0.12(7) 0.03(4) 0.03(5) 0.01(3) C5 0.06(5) 0.08(5) 0.10(7) 0.01(4) -0.01(5) 0.00(4) C6 0.10(6) 0.04(4) 0.08(5) 0.00(3) -0.01(5) -0.01(4) C7 0.03(4) 0.03(3) 0.11(6) 0.02(3) 0.00(4) 0.00(3) C8 0.02(3) 0.03(3) 0.06(4) 0.01(3) 0.00(3) -0.02(2) C9 0.06(4) 0.02(3) 0.05(4) -0.01(2) 0.01(3) -0.02(2) C10 0.06(4) 0.02(2) 0.06(4) 0.00(2) 0.02(3) -0.01(2) C11 0.07(4) 0.04(3) 0.04(4) -0.01(2) 0.03(3) -0.01(3) C12 0.07(4) 0.02(2) 0.05(4) 0.01(2) 0.03(3) 0.01(2) C13 0.06(4) 0.04(3) 0.02(3) 0.01(2) 0.02(3) 0.00(2) C14 0.05(4) 0.06(3) 0.02(3) -0.01(3) -0.02(3) 0.00(3) C15 0.03(4) 0.11(5) 0.04(4) 0.00(3) 0.01(3) -0.01(3) C16 0.06(5) 0.09(5) 0.05(4) -0.01(4) 0.01(4) -0.03(4) C17 0.08(5) 0.06(4) 0.04(4) -0.02(3) 0.02(4) 0.00(3) C18 0.05(4) 0.04(3) 0.05(4) -0.01(3) 0.02(3) -0.01(2) C19 0.12(6) 0.04(3) 0.08(5) 0.01(3) 0.04(4) 0.02(3) C20 0.23(9) 0.02(3) 0.06(5) -0.01(3) 0.04(5) -0.03(4) C21 0.03(3) 0.03(3) 0.04(3) 0.01(2) 0.00(3) 0.01(2) C22 0.04(4) 0.05(3) 0.03(4) 0.00(3) 0.00(3) 0.00(3) C23 0.04(3) 0.02(2) 0.02(3) 0.01(2) 0.02(3) 0.00(2) C24 0.03(3) 0.03(3) 0.03(3) 0.00(2) 0.00(3) 0.00(2) C25 0.05(3) 0.01(2) 0.03(3) 0.00(2) 0.01(3) 0.00(2) C26 0.06(4) 0.02(3) 0.04(4) 0.00(2) 0.01(3) 0.00(2) C27 0.06(4) 0.04(3) 0.05(4) 0.00(3) 0.02(3) -0.01(3) C28 0.03(3) 0.02(3) 0.05(4) -0.01(2) 0.01(3) -0.01(2) C29 0.05(4) 0.02(3) 0.07(4) 0.02(2) 0.03(3) 0.01(2) C30 0.05(4) 0.02(3) 0.06(4) 0.01(2) 0.02(3) -0.01(2) _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 N1 2.10(3) . ? Ru1 As4 2.410(7) . ? Ru1 As2 2.421(6) . ? Ru1 As3 2.423(6) . ? Ru1 As1 2.424(6) . ? Ru1 Cl1 2.455(12) . ? As1 C1 1.94(4) . ? As1 C3 1.96(5) . ? As1 C2 1.97(5) . ? As2 C10 1.92(4) . ? As2 C9 1.93(5) . ? As2 C8 1.95(5) . ? As3 C12 1.95(4) . ? As3 C11 1.96(5) . ? As3 C13 1.97(5) . ? As4 C19 1.90(6) . ? As4 C18 1.96(5) . ? As4 C20 1.97(5) . ? P1 F4 1.52(5) . ? P1 F5 1.54(4) . ? P1 F2 1.56(5) . ? P1 F1 1.57(4) . ? P1 F3 1.60(4) . ? P1 F6 1.61(4) . ? N1 C21 1.34(5) . ? N1 C25 1.38(5) . ? N2 C29 1.33(6) . ? N2 C27 1.34(6) . ? C3 C8 1.35(7) . ? C3 C4 1.42(7) . ? C4 C5 1.36(8) . ? C5 C6 1.40(8) . ? C6 C7 1.35(8) . ? C7 C8 1.42(7) . ? C13 C14 1.41(7) . ? C13 C18 1.42(6) . ? C14 C15 1.35(7) . ? C15 C16 1.45(8) . ? C16 C17 1.37(8) . ? C17 C18 1.41(7) . ? C21 C22 1.38(6) . ? C22 C23 1.37(6) . ? C23 C24 1.37(6) . ? C23 C28 1.53(6) . ? C24 C25 1.41(6) . ? C26 C27 1.40(6) . ? C26 C28 1.40(6) . ? C28 C30 1.39(6) . ? C29 C30 1.40(6) . ? 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 N1 Ru1 As4 91.8(10) . . ? N1 Ru1 As2 93.3(10) . . ? As4 Ru1 As2 174.8(2) . . ? N1 Ru1 As3 92.9(10) . . ? As4 Ru1 As3 85.4(2) . . ? As2 Ru1 As3 95.4(2) . . ? N1 Ru1 As1 93.5(10) . . ? As4 Ru1 As1 94.4(2) . . ? As2 Ru1 As1 84.2(2) . . ? As3 Ru1 As1 173.6(2) . . ? N1 Ru1 Cl1 177.6(12) . . ? As4 Ru1 Cl1 86.0(4) . . ? As2 Ru1 Cl1 88.9(4) . . ? As3 Ru1 Cl1 86.0(3) . . ? As1 Ru1 Cl1 87.6(3) . . ? C1 As1 C3 102(2) . . ? C1 As1 C2 99(2) . . ? C3 As1 C2 103(3) . . ? C1 As1 Ru1 122.4(16) . . ? C3 As1 Ru1 108.9(15) . . ? C2 As1 Ru1 118.6(16) . . ? C10 As2 C9 101.6(19) . . ? C10 As2 C8 103(2) . . ? C9 As2 C8 101(2) . . ? C10 As2 Ru1 117.6(15) . . ? C9 As2 Ru1 122.1(14) . . ? C8 As2 Ru1 108.7(16) . . ? C12 As3 C11 98.8(19) . . ? C12 As3 C13 101.4(19) . . ? C11 As3 C13 101(2) . . ? C12 As3 Ru1 120.1(15) . . ? C11 As3 Ru1 122.9(15) . . ? C13 As3 Ru1 108.8(14) . . ? C19 As4 C18 103(2) . . ? C19 As4 C20 100(3) . . ? C18 As4 C20 100(3) . . ? C19 As4 Ru1 120(2) . . ? C18 As4 Ru1 108.9(14) . . ? C20 As4 Ru1 121.3(17) . . ? F4 P1 F5 91(3) . . ? F4 P1 F2 95(4) . . ? F5 P1 F2 174(4) . . ? F4 P1 F1 180(4) . . ? F5 P1 F1 89(3) . . ? F2 P1 F1 86(3) . . ? F4 P1 F3 91(3) . . ? F5 P1 F3 86(3) . . ? F2 P1 F3 92(3) . . ? F1 P1 F3 89(2) . . ? F4 P1 F6 92(3) . . ? F5 P1 F6 91(3) . . ? F2 P1 F6 91(3) . . ? F1 P1 F6 88(2) . . ? F3 P1 F6 176(3) . . ? C21 N1 C25 116(4) . . ? C21 N1 Ru1 122(3) . . ? C25 N1 Ru1 122(3) . . ? C29 N2 C27 117(4) . . ? C8 C3 C4 119(6) . . ? C8 C3 As1 118(4) . . ? C4 C3 As1 122(5) . . ? C5 C4 C3 119(6) . . ? C4 C5 C6 121(6) . . ? C7 C6 C5 119(7) . . ? C6 C7 C8 120(6) . . ? C3 C8 C7 120(5) . . ? C3 C8 As2 120(4) . . ? C7 C8 As2 120(4) . . ? C14 C13 C18 121(5) . . ? C14 C13 As3 121(3) . . ? C18 C13 As3 118(4) . . ? C15 C14 C13 120(5) . . ? C14 C15 C16 119(6) . . ? C17 C16 C15 122(6) . . ? C16 C17 C18 118(5) . . ? C17 C18 C13 120(5) . . ? C17 C18 As4 122(4) . . ? C13 C18 As4 119(4) . . ? N1 C21 C22 125(4) . . ? C23 C22 C21 119(5) . . ? C24 C23 C22 120(4) . . ? C24 C23 C28 121(4) . . ? C22 C23 C28 120(5) . . ? C23 C24 C25 119(4) . . ? N1 C25 C24 123(4) . . ? C27 C26 C28 118(5) . . ? N2 C27 C26 123(5) . . ? C30 C28 C26 120(4) . . ? C30 C28 C23 119(4) . . ? C26 C28 C23 121(4) . . ? N2 C29 C30 124(5) . . ? C28 C30 C29 117(5) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.940 _refine_diff_density_min -0.813 _refine_diff_density_rms 0.183 data_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H48 As4 Cl F12 N3 P2 Ru' _chemical_formula_weight 1272.93 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' 'F' 'F' 0.0171 0.0103 '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' 'As' 'As' 0.0499 2.0058 '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 P21/c _symmetry_space_group_name_H-M Monoclinic 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 15.2797(5) _cell_length_b 17.1152(6) _cell_length_c 19.3725(6) _cell_angle_alpha 90.00 _cell_angle_beta 111.127(2) _cell_angle_gamma 90.00 _cell_volume 4725.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour brownish _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.789 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2512 _exptl_absorpt_coefficient_mu 3.315 _exptl_absorpt_correction_type 'Empirical, SORTAV (R. H. Blessing, 1995, 1997)' _exptl_absorpt_correction_T_min 0.7328 _exptl_absorpt_correction_T_max 0.9071 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius KappaCCD area detector' _diffrn_measurement_method '\p and \q scans to fill Ewald sphere' _diffrn_detector_area_resol_mean '9.091 pixels/mm' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22745 _diffrn_reflns_av_R_equivalents 0.0737 _diffrn_reflns_av_sigmaI/netI 0.0943 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 25.05 _reflns_number_total 8360 _reflns_number_gt 5120 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DENZO (Otwinowski and Minor, 1997)' _computing_cell_refinement 'DENZO and COLLECT' _computing_data_reduction 'DENZO and COLLECT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' _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^)+(0.0427P)^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 8360 _refine_ls_number_parameters 632 _refine_ls_number_restraints 87 _refine_ls_R_factor_all 0.0976 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.1011 _refine_ls_wR_factor_gt 0.0903 _refine_ls_goodness_of_fit_ref 0.926 _refine_ls_restrained_S_all 0.957 _refine_ls_shift/su_max 0.017 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.08534(3) 0.25206(2) 0.28873(2) 0.02073(13) Uani 1 1 d . . . Cl1 Cl -0.01814(11) 0.13958(8) 0.25702(8) 0.0380(4) Uani 1 1 d . . . As1 As -0.02103(4) 0.30825(3) 0.17396(3) 0.02844(17) Uani 1 1 d . . . As2 As -0.02086(4) 0.30651(3) 0.34383(3) 0.02718(17) Uani 1 1 d . . . As3 As 0.18386(4) 0.18851(3) 0.23255(3) 0.02865(17) Uani 1 1 d . . . As4 As 0.18218(4) 0.18346(3) 0.39834(3) 0.02745(16) Uani 1 1 d . . . N1 N 0.1704(3) 0.3519(2) 0.3153(2) 0.0219(10) Uani 1 1 d . . . N2 N 0.4238(3) 0.6961(2) 0.3256(2) 0.0248(11) Uani 1 1 d . . . C1 C -0.0837(5) 0.2402(4) 0.0904(3) 0.0465(18) Uani 1 1 d . . . H1A H -0.1068 0.1935 0.1077 0.040(18) Uiso 1 1 calc R . . H1B H -0.0393 0.2247 0.0669 0.06(2) Uiso 1 1 calc R . . H1C H -0.1366 0.2680 0.0544 0.039(17) Uiso 1 1 calc R . . C2 C 0.0159(5) 0.3920(4) 0.1224(4) 0.0515(19) Uani 1 1 d . . . H2A H 0.0698 0.3751 0.1100 0.07(2) Uiso 1 1 calc R . . H2B H 0.0332 0.4382 0.1544 0.05(2) Uiso 1 1 calc R . . H2C H -0.0366 0.4049 0.0769 0.050(19) Uiso 1 1 calc R . . C3 C -0.1277(4) 0.3527(3) 0.1931(3) 0.0292(14) Uani 1 1 d . . . C4 C -0.1288(4) 0.3510(3) 0.2650(3) 0.0310(14) Uani 1 1 d . . . C5 C -0.2044(4) 0.3821(3) 0.2793(4) 0.0357(16) Uani 1 1 d . . . H5 H -0.2043 0.3817 0.3284 0.044(18) Uiso 1 1 calc R . . C6 C -0.2808(5) 0.4141(3) 0.2223(4) 0.0464(18) Uani 1 1 d . . . H6 H -0.3334 0.4337 0.2320 0.06(2) Uiso 1 1 calc R . . C7 C -0.2790(5) 0.4170(3) 0.1515(4) 0.0462(18) Uani 1 1 d . . . H7 H -0.3301 0.4397 0.1126 0.06(2) Uiso 1 1 calc R . . C8 C -0.2031(5) 0.3869(3) 0.1366(4) 0.0425(17) Uani 1 1 d . . . H8 H -0.2024 0.3895 0.0878 0.030(16) Uiso 1 1 calc R . . C9 C -0.0794(5) 0.2375(3) 0.3930(4) 0.0441(17) Uani 1 1 d . . . H9A H -0.1009 0.1901 0.3633 0.07(2) Uiso 1 1 calc R . . H9B H -0.1332 0.2639 0.3990 0.023(14) Uiso 1 1 calc R . . H9C H -0.0339 0.2234 0.4418 0.10(3) Uiso 1 1 calc R . . C10 C 0.0142(5) 0.3918(3) 0.4151(3) 0.0452(18) Uani 1 1 d . . . H10A H 0.0450 0.4331 0.3971 0.06(2) Uiso 1 1 calc R . . H10B H 0.0574 0.3724 0.4628 0.050(19) Uiso 1 1 calc R . . H10C H -0.0422 0.4129 0.4213 0.10(3) Uiso 1 1 calc R . . C11 C 0.1354(5) 0.0991(4) 0.1693(4) 0.060(2) Uani 1 1 d . . . H11A H 0.0795 0.1145 0.1273 0.09(3) Uiso 1 1 calc R . . H11B H 0.1188 0.0579 0.1976 0.11(3) Uiso 1 1 calc R . . H11C H 0.1834 0.0795 0.1511 0.06(2) Uiso 1 1 calc R . . C12 C 0.2424(5) 0.2495(5) 0.1762(4) 0.056(2) Uani 1 1 d . . . H12A H 0.2696 0.2972 0.2037 0.10(3) Uiso 1 1 calc R . . H12B H 0.1952 0.2636 0.1282 0.10(3) Uiso 1 1 calc R . . H12C H 0.2920 0.2186 0.1685 0.10(3) Uiso 1 1 calc R . . C13 C 0.2917(4) 0.1432(3) 0.3096(3) 0.0281(14) Uani 1 1 d . . . C14 C 0.2913(4) 0.1410(3) 0.3815(3) 0.0267(13) Uani 1 1 d . . . C15 C 0.3681(4) 0.1079(3) 0.4376(3) 0.0361(15) Uani 1 1 d . . . H15 H 0.3669 0.1033 0.4861 0.019(14) Uiso 1 1 calc R . . C16 C 0.4451(5) 0.0821(3) 0.4236(4) 0.0468(18) Uani 1 1 d . . . H16 H 0.4978 0.0612 0.4623 0.050(19) Uiso 1 1 calc R . . C17 C 0.4451(5) 0.0867(3) 0.3528(4) 0.0430(17) Uani 1 1 d . . . H17 H 0.4985 0.0690 0.3431 0.035(17) Uiso 1 1 calc R . . C18 C 0.3704(5) 0.1159(3) 0.2963(4) 0.0405(16) Uani 1 1 d . . . H18 H 0.3717 0.1177 0.2476 0.05(2) Uiso 1 1 calc R . . C19 C 0.1315(6) 0.0917(4) 0.4292(4) 0.059(2) Uani 1 1 d . . . H19A H 0.0753 0.1062 0.4393 0.07(2) Uiso 1 1 calc R . . H19B H 0.1786 0.0701 0.4742 0.08(2) Uiso 1 1 calc R . . H19C H 0.1152 0.0524 0.3898 0.12(4) Uiso 1 1 calc R . . C20 C 0.2398(5) 0.2405(4) 0.4907(3) 0.0504(19) Uani 1 1 d . . . H20A H 0.1907 0.2651 0.5048 0.09(3) Uiso 1 1 calc R . . H20B H 0.2815 0.2809 0.4840 0.11(3) Uiso 1 1 calc R . . H20C H 0.2761 0.2043 0.5296 0.07(2) Uiso 1 1 calc R . . C21 C 0.1297(4) 0.4233(3) 0.3009(3) 0.0299(14) Uani 1 1 d . . . H21 H 0.0631 0.4259 0.2826 0.013(13) Uiso 1 1 calc R . . C22 C 0.1787(4) 0.4919(3) 0.3110(3) 0.0352(15) Uani 1 1 d . . . H22 H 0.1462 0.5404 0.3003 0.031(15) Uiso 1 1 calc R . . C23 C 0.2756(4) 0.4907(3) 0.3370(3) 0.0246(13) Uani 1 1 d . . . C24 C 0.3183(4) 0.4184(3) 0.3557(3) 0.0245(13) Uani 1 1 d . . . H24 H 0.3848 0.4146 0.3768 0.015(13) Uiso 1 1 calc R . . C25 C 0.2634(4) 0.3516(3) 0.3435(3) 0.0248(13) Uani 1 1 d . . . H25 H 0.2943 0.3027 0.3561 0.031(15) Uiso 1 1 calc R . . C26 C 0.3294(4) 0.5639(3) 0.3415(3) 0.0236(13) Uani 1 1 d . . . C27 C 0.2813(4) 0.6327(3) 0.3115(3) 0.0281(14) Uani 1 1 d . . . H27 H 0.2149 0.6346 0.2962 0.014(13) Uiso 1 1 calc R . . C28 C 0.3302(4) 0.6973(3) 0.3041(3) 0.0316(15) Uani 1 1 d . . . H28 H 0.2971 0.7438 0.2834 0.044(17) Uiso 1 1 calc R . . C29 C 0.4724(4) 0.6329(3) 0.3581(3) 0.0331(15) Uani 1 1 d . . . H29 H 0.5390 0.6336 0.3750 0.06(2) Uiso 1 1 calc R . . C30 C 0.4262(4) 0.5663(3) 0.3675(3) 0.0324(15) Uani 1 1 d . . . H30 H 0.4614 0.5221 0.3919 0.054(19) Uiso 1 1 calc R . . C31 C 0.4703(4) 0.7634(3) 0.3077(3) 0.0252(13) Uani 1 1 d . . . C32 C 0.5223(4) 0.8115(3) 0.3623(3) 0.0343(15) Uani 1 1 d . . . H32 H 0.5314 0.8009 0.4126 0.06(2) Uiso 1 1 calc R . . C33 C 0.5623(4) 0.8775(3) 0.3430(3) 0.0407(17) Uani 1 1 d . . . H33 H 0.5996 0.9120 0.3805 0.024(14) Uiso 1 1 calc R . . C34 C 0.5482(4) 0.8928(3) 0.2701(3) 0.0375(16) Uani 1 1 d . . . H34 H 0.5758 0.9376 0.2574 0.09(2) Uiso 1 1 calc R . . C35 C 0.4943(5) 0.8434(4) 0.2160(3) 0.053(2) Uani 1 1 d . . . H35 H 0.4842 0.8541 0.1656 0.039(16) Uiso 1 1 calc R . . C36 C 0.4543(5) 0.7771(4) 0.2348(3) 0.0466(18) Uani 1 1 d . . . H36 H 0.4168 0.7423 0.1976 0.044(18) Uiso 1 1 calc R . . P1 P 0.74292(12) 0.06444(9) 0.39176(8) 0.0338(4) Uani 1 1 d . . . F1 F 0.6509(2) 0.0556(2) 0.31891(17) 0.0506(10) Uani 1 1 d . . . F2 F 0.8062(2) 0.07134(18) 0.34248(17) 0.0425(9) Uani 1 1 d . . . F3 F 0.6786(2) 0.0566(2) 0.44113(18) 0.0556(11) Uani 1 1 d . . . F4 F 0.7272(3) 0.15660(18) 0.3868(2) 0.0538(10) Uani 1 1 d . . . F5 F 0.7560(3) -0.02797(18) 0.3957(2) 0.0613(11) Uani 1 1 d . . . F6 F 0.8331(2) 0.0746(2) 0.46455(18) 0.0563(10) Uani 1 1 d . . . P2 P 0.70966(13) 0.01812(10) 0.95273(8) 0.0536(5) Uani 1 1 d GD . . F7 F 0.7456(7) -0.0576(3) 1.0033(4) 0.074(4) Uani 0.515(12) 1 d PGD . . F8 F 0.8054(3) 0.0222(5) 0.9392(5) 0.054(3) Uani 0.515(12) 1 d PGD . . F9 F 0.6135(4) 0.0143(6) 0.9678(5) 0.126(5) Uani 0.515(12) 1 d PGDU . . F10 F 0.6676(6) -0.0376(4) 0.8833(3) 0.110(6) Uani 0.515(12) 1 d PGD . . F11 F 0.7523(7) 0.0722(4) 1.0243(3) 0.064(5) Uani 0.515(12) 1 d PGD . . F12 F 0.6728(7) 0.0930(4) 0.9026(4) 0.134(7) Uani 0.515(12) 1 d PGD . . F7' F 0.6907(8) -0.0605(3) 0.9876(5) 0.139(6) Uani 0.485(12) 1 d PGDU . . F8' F 0.6607(7) -0.0177(5) 0.8714(3) 0.086(5) Uani 0.485(12) 1 d PGD . . F9' F 0.7556(7) 0.0557(5) 1.0319(2) 0.070(5) Uani 0.485(12) 1 d PGD . . F10' F 0.6074(4) 0.0479(5) 0.9482(7) 0.075(4) Uani 0.485(12) 1 d PGD . . F11' F 0.8077(4) -0.0117(6) 0.9554(7) 0.131(7) Uani 0.485(12) 1 d PGD . . F12' F 0.7238(7) 0.0987(3) 0.9158(4) 0.054(3) Uani 0.485(12) 1 d PGD . . N3 N 0.4727(5) 0.2071(3) 0.9718(3) 0.0592(17) Uani 1 1 d . . . C37 C 0.5466(6) 0.2239(3) 0.9805(3) 0.0400(17) Uani 1 1 d D . . C38 C 0.6415(6) 0.2459(4) 0.9920(4) 0.061(2) Uani 1 1 d D . . H38A H 0.673(2) 0.215(2) 0.966(2) 0.091 Uiso 1 1 d D . . H38B H 0.650(3) 0.2991(12) 0.977(2) 0.091 Uiso 1 1 d D . . H38C H 0.686(2) 0.244(3) 1.0427(11) 0.091 Uiso 1 1 d D . . 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 0.0258(3) 0.0187(2) 0.0192(2) -0.00008(19) 0.0099(2) -0.0039(2) Cl1 0.0420(11) 0.0299(8) 0.0433(9) -0.0081(7) 0.0167(8) -0.0154(7) As1 0.0256(4) 0.0357(4) 0.0238(3) 0.0040(3) 0.0087(3) -0.0004(3) As2 0.0311(4) 0.0271(3) 0.0276(3) -0.0049(3) 0.0158(3) -0.0063(3) As3 0.0329(4) 0.0321(3) 0.0226(3) -0.0032(3) 0.0120(3) 0.0016(3) As4 0.0389(4) 0.0228(3) 0.0219(3) 0.0045(3) 0.0124(3) -0.0011(3) N1 0.028(3) 0.018(2) 0.024(3) 0.004(2) 0.014(2) 0.003(2) N2 0.027(3) 0.020(2) 0.028(3) 0.000(2) 0.011(2) -0.008(2) C1 0.043(5) 0.062(5) 0.029(4) -0.009(4) 0.006(3) 0.005(4) C2 0.044(5) 0.068(5) 0.038(4) 0.026(4) 0.010(4) -0.005(4) C3 0.024(4) 0.020(3) 0.039(4) 0.002(3) 0.006(3) -0.001(3) C4 0.031(4) 0.021(3) 0.040(4) -0.008(3) 0.012(3) -0.002(3) C5 0.030(4) 0.029(3) 0.055(4) -0.015(3) 0.025(4) -0.007(3) C6 0.031(4) 0.024(3) 0.089(6) -0.004(4) 0.028(4) 0.003(3) C7 0.034(4) 0.024(3) 0.074(5) 0.008(4) 0.010(4) 0.008(3) C8 0.046(5) 0.032(4) 0.050(4) 0.004(3) 0.018(4) -0.005(3) C9 0.056(5) 0.040(4) 0.054(5) -0.001(4) 0.041(4) -0.008(4) C10 0.052(5) 0.044(4) 0.039(4) -0.015(3) 0.016(4) -0.011(4) C11 0.053(5) 0.062(5) 0.058(5) -0.039(4) 0.010(5) 0.012(4) C12 0.065(5) 0.076(5) 0.049(4) 0.023(5) 0.046(4) 0.012(5) C13 0.034(4) 0.021(3) 0.029(3) -0.007(3) 0.011(3) -0.005(3) C14 0.027(4) 0.017(3) 0.031(3) -0.002(3) 0.004(3) -0.002(3) C15 0.037(4) 0.027(3) 0.033(4) 0.002(3) -0.002(3) -0.002(3) C16 0.035(5) 0.027(3) 0.060(5) 0.005(4) -0.006(4) 0.003(3) C17 0.038(5) 0.030(3) 0.062(5) 0.009(4) 0.019(4) 0.005(3) C18 0.044(5) 0.030(3) 0.050(4) -0.003(3) 0.020(4) 0.000(3) C19 0.069(6) 0.046(4) 0.072(6) 0.038(5) 0.036(5) 0.007(4) C20 0.076(6) 0.050(4) 0.020(3) -0.007(3) 0.012(4) 0.016(4) C21 0.023(4) 0.026(3) 0.039(4) 0.005(3) 0.009(3) 0.004(3) C22 0.032(4) 0.024(3) 0.047(4) 0.007(3) 0.010(3) 0.005(3) C23 0.036(4) 0.021(3) 0.021(3) 0.002(3) 0.015(3) -0.003(3) C24 0.020(4) 0.028(3) 0.027(3) 0.000(3) 0.009(3) 0.000(3) C25 0.024(4) 0.023(3) 0.025(3) -0.003(3) 0.006(3) 0.004(3) C26 0.029(4) 0.027(3) 0.017(3) -0.006(3) 0.011(3) -0.007(3) C27 0.021(4) 0.020(3) 0.047(4) -0.003(3) 0.017(3) -0.003(3) C28 0.037(4) 0.015(3) 0.044(4) -0.004(3) 0.016(3) -0.001(3) C29 0.026(4) 0.032(3) 0.039(4) 0.005(3) 0.009(3) -0.005(3) C30 0.036(4) 0.029(3) 0.028(3) 0.003(3) 0.007(3) -0.002(3) C31 0.023(3) 0.022(3) 0.031(3) 0.007(3) 0.011(3) -0.005(3) C32 0.041(4) 0.030(3) 0.028(4) -0.003(3) 0.008(3) -0.014(3) C33 0.052(5) 0.032(3) 0.035(4) -0.010(3) 0.012(3) -0.027(3) C34 0.045(4) 0.033(3) 0.040(4) 0.004(3) 0.022(3) -0.011(3) C35 0.082(6) 0.054(4) 0.023(4) 0.003(3) 0.019(4) -0.034(4) C36 0.068(5) 0.046(4) 0.030(4) -0.009(3) 0.023(4) -0.025(4) P1 0.0362(11) 0.0354(9) 0.0294(9) 0.0015(8) 0.0114(8) -0.0105(8) F1 0.044(2) 0.066(2) 0.033(2) 0.0012(18) 0.0033(18) -0.0141(19) F2 0.050(2) 0.043(2) 0.044(2) -0.0030(17) 0.0286(19) -0.0054(17) F3 0.050(3) 0.084(3) 0.042(2) -0.002(2) 0.029(2) -0.023(2) F4 0.057(3) 0.0325(19) 0.080(3) -0.0057(19) 0.035(2) -0.0062(18) F5 0.064(3) 0.0316(19) 0.087(3) 0.011(2) 0.026(2) -0.0078(19) F6 0.041(2) 0.081(3) 0.036(2) 0.006(2) 0.0016(18) -0.021(2) P2 0.0672(15) 0.0662(13) 0.0318(10) -0.0034(10) 0.0233(10) 0.0101(11) F7 0.156(11) 0.022(4) 0.073(7) 0.012(4) 0.076(7) -0.003(5) F8 0.083(8) 0.051(6) 0.057(6) 0.003(5) 0.059(6) -0.010(5) F9 0.089(8) 0.207(11) 0.097(7) -0.047(7) 0.052(6) -0.012(7) F10 0.088(12) 0.201(15) 0.055(7) -0.062(9) 0.040(8) -0.061(10) F11 0.128(14) 0.032(5) 0.040(7) -0.006(5) 0.040(8) 0.005(6) F12 0.147(14) 0.164(13) 0.054(7) 0.006(7) -0.009(8) 0.122(10) F7' 0.219(11) 0.082(8) 0.105(8) 0.021(6) 0.046(7) -0.013(7) F8' 0.125(15) 0.091(8) 0.041(7) -0.017(7) 0.029(8) 0.015(9) F9' 0.100(14) 0.084(8) 0.026(7) 0.006(6) 0.024(8) 0.002(8) F10' 0.064(8) 0.058(6) 0.136(10) -0.018(6) 0.075(7) -0.028(5) F11' 0.080(11) 0.165(15) 0.109(11) -0.027(11) -0.013(8) 0.086(10) F12' 0.053(7) 0.075(7) 0.028(5) 0.027(4) 0.008(5) -0.019(5) N3 0.052(5) 0.050(4) 0.074(5) -0.014(3) 0.022(4) -0.007(3) C37 0.055(5) 0.030(4) 0.037(4) -0.004(3) 0.018(4) -0.009(4) C38 0.058(6) 0.055(5) 0.073(5) -0.010(4) 0.029(4) -0.015(4) _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 N1 2.095(4) . ? Ru1 As4 2.4108(7) . ? Ru1 As3 2.4114(7) . ? Ru1 Cl1 2.4255(14) . ? Ru1 As2 2.4268(7) . ? Ru1 As1 2.4300(7) . ? As1 C2 1.944(5) . ? As1 C1 1.944(5) . ? As1 C3 1.952(6) . ? As2 C9 1.928(5) . ? As2 C10 1.947(5) . ? As2 C4 1.954(6) . ? As3 C11 1.933(6) . ? As3 C13 1.942(6) . ? As3 C12 1.946(6) . ? As4 C19 1.939(6) . ? As4 C20 1.947(5) . ? As4 C14 1.951(5) . ? N1 C25 1.326(6) . ? N1 C21 1.354(6) . ? N2 C29 1.335(7) . ? N2 C28 1.337(7) . ? N2 C31 1.460(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C8 1.399(8) . ? C3 C4 1.400(7) . ? C4 C5 1.388(8) . ? C5 C6 1.398(8) . ? C5 H5 0.9500 . ? C6 C7 1.382(9) . ? C6 H6 0.9500 . ? C7 C8 1.392(8) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.396(7) . ? C13 C18 1.398(8) . ? C14 C15 1.400(7) . ? C15 C16 1.374(8) . ? C15 H15 0.9500 . ? C16 C17 1.373(8) . ? C16 H16 0.9500 . ? C17 C18 1.361(8) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.370(7) . ? C21 H21 0.9500 . ? C22 C23 1.381(7) . ? C22 H22 0.9500 . ? C23 C24 1.385(7) . ? C23 C26 1.483(7) . ? C24 C25 1.387(7) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C30 1.380(7) . ? C26 C27 1.399(7) . ? C27 C28 1.371(7) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.387(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.350(7) . ? C31 C36 1.365(7) . ? C32 C33 1.397(7) . ? C32 H32 0.9500 . ? C33 C34 1.375(8) . ? C33 H33 0.9500 . ? C34 C35 1.367(8) . ? C34 H34 0.9500 . ? C35 C36 1.398(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? P1 F6 1.587(4) . ? P1 F2 1.589(3) . ? P1 F5 1.593(3) . ? P1 F4 1.593(3) . ? P1 F1 1.600(4) . ? P1 F3 1.605(3) . ? P2 F11' 1.565(4) . ? P2 F9' 1.576(3) . ? P2 F8 1.5779 . ? P2 F7' 1.578(4) . ? P2 F12 1.5834 . ? P2 F10 1.5843 . ? P2 F11 1.5973 . ? P2 F7 1.5986 . ? P2 F9 1.5998 . ? P2 F8' 1.602(3) . ? P2 F12' 1.604(4) . ? P2 F10' 1.616(4) . ? F7 F7' 0.784(10) . ? F7 F11' 1.737(10) . ? F8 F11' 0.654(10) . ? F8 F12' 1.752(8) . ? F9 F10' 0.677(10) . ? F9 F7' 1.688(9) . ? F12 F12' 0.734(10) . ? F12 F10' 1.735(9) . ? N3 C37 1.117(8) . ? C37 C38 1.435(10) . ? C38 H38A 0.978(8) . ? C38 H38B 0.981(8) . ? C38 H38C 0.974(8) . ? 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 N1 Ru1 As4 92.94(12) . . ? N1 Ru1 As3 92.64(11) . . ? As4 Ru1 As3 83.86(2) . . ? N1 Ru1 Cl1 177.88(12) . . ? As4 Ru1 Cl1 88.49(4) . . ? As3 Ru1 Cl1 89.07(4) . . ? N1 Ru1 As2 91.86(11) . . ? As4 Ru1 As2 95.45(2) . . ? As3 Ru1 As2 175.48(3) . . ? Cl1 Ru1 As2 86.44(4) . . ? N1 Ru1 As1 93.05(12) . . ? As4 Ru1 As1 173.94(3) . . ? As3 Ru1 As1 94.93(2) . . ? Cl1 Ru1 As1 85.55(4) . . ? As2 Ru1 As1 85.28(2) . . ? C2 As1 C1 99.3(3) . . ? C2 As1 C3 103.1(3) . . ? C1 As1 C3 101.4(3) . . ? C2 As1 Ru1 122.7(2) . . ? C1 As1 Ru1 119.4(2) . . ? C3 As1 Ru1 108.03(17) . . ? C9 As2 C10 99.6(3) . . ? C9 As2 C4 102.4(3) . . ? C10 As2 C4 101.6(3) . . ? C9 As2 Ru1 119.02(19) . . ? C10 As2 Ru1 122.9(2) . . ? C4 As2 Ru1 108.41(17) . . ? C11 As3 C13 101.3(3) . . ? C11 As3 C12 102.6(4) . . ? C13 As3 C12 102.2(3) . . ? C11 As3 Ru1 119.0(2) . . ? C13 As3 Ru1 109.16(16) . . ? C12 As3 Ru1 119.9(2) . . ? C19 As4 C20 102.8(3) . . ? C19 As4 C14 102.1(3) . . ? C20 As4 C14 102.1(3) . . ? C19 As4 Ru1 118.7(2) . . ? C20 As4 Ru1 119.7(2) . . ? C14 As4 Ru1 108.92(16) . . ? C25 N1 C21 115.6(5) . . ? C25 N1 Ru1 125.2(3) . . ? C21 N1 Ru1 119.2(4) . . ? C29 N2 C28 120.7(5) . . ? C29 N2 C31 121.1(5) . . ? C28 N2 C31 118.1(4) . . ? As1 C1 H1A 109.5 . . ? As1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? As1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? As1 C2 H2A 109.5 . . ? As1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? As1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C8 C3 C4 119.1(5) . . ? C8 C3 As1 121.5(5) . . ? C4 C3 As1 119.4(4) . . ? C5 C4 C3 120.0(6) . . ? C5 C4 As2 121.5(5) . . ? C3 C4 As2 118.5(4) . . ? C4 C5 C6 120.7(6) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C7 C6 C5 119.3(6) . . ? C7 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C6 C7 C8 120.5(6) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C7 C8 C3 120.4(6) . . ? C7 C8 H8 119.8 . . ? C3 C8 H8 119.8 . . ? As2 C9 H9A 109.5 . . ? As2 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? As2 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? As2 C10 H10A 109.5 . . ? As2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? As2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? As3 C11 H11A 109.5 . . ? As3 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? As3 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? As3 C12 H12A 109.5 . . ? As3 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? As3 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C18 119.2(5) . . ? C14 C13 As3 118.1(4) . . ? C18 C13 As3 122.7(4) . . ? C13 C14 C15 118.8(5) . . ? C13 C14 As4 117.9(4) . . ? C15 C14 As4 123.3(4) . . ? C16 C15 C14 121.0(6) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C17 C16 C15 119.2(6) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? C18 C17 C16 121.5(7) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C17 C18 C13 120.2(6) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? As4 C19 H19A 109.5 . . ? As4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? As4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? As4 C20 H20A 109.5 . . ? As4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? As4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N1 C21 C22 123.9(5) . . ? N1 C21 H21 118.0 . . ? C22 C21 H21 118.0 . . ? C21 C22 C23 119.9(5) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C22 C23 C24 116.8(5) . . ? C22 C23 C26 120.5(5) . . ? C24 C23 C26 122.7(5) . . ? C23 C24 C25 119.5(5) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? N1 C25 C24 124.1(5) . . ? N1 C25 H25 118.0 . . ? C24 C25 H25 118.0 . . ? C30 C26 C27 117.4(5) . . ? C30 C26 C23 123.0(5) . . ? C27 C26 C23 119.3(5) . . ? C28 C27 C26 119.9(5) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? N2 C28 C27 121.1(5) . . ? N2 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? N2 C29 C30 120.4(6) . . ? N2 C29 H29 119.8 . . ? C30 C29 H29 119.8 . . ? C26 C30 C29 120.4(5) . . ? C26 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C32 C31 C36 122.9(5) . . ? C32 C31 N2 119.7(5) . . ? C36 C31 N2 117.4(5) . . ? C31 C32 C33 118.3(5) . . ? C31 C32 H32 120.9 . . ? C33 C32 H32 120.9 . . ? C34 C33 C32 120.4(5) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C35 C34 C33 119.9(5) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.1(6) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 118.4(6) . . ? C31 C36 H36 120.8 . . ? C35 C36 H36 120.8 . . ? F6 P1 F2 90.2(2) . . ? F6 P1 F5 90.7(2) . . ? F2 P1 F5 90.6(2) . . ? F6 P1 F4 90.5(2) . . ? F2 P1 F4 90.05(18) . . ? F5 P1 F4 178.7(2) . . ? F6 P1 F1 178.8(2) . . ? F2 P1 F1 90.52(19) . . ? F5 P1 F1 90.3(2) . . ? F4 P1 F1 88.5(2) . . ? F6 P1 F3 90.09(19) . . ? F2 P1 F3 179.4(2) . . ? F5 P1 F3 89.0(2) . . ? F4 P1 F3 90.4(2) . . ? F1 P1 F3 89.2(2) . . ? F11' P2 F9' 90.87(19) . . ? F11' P2 F8 24.0(4) . . ? F9' P2 F8 91.7(7) . . ? F11' P2 F7' 91.66(18) . . ? F9' P2 F7' 91.00(18) . . ? F8 P2 F7' 115.6(4) . . ? F11' P2 F12 114.1(4) . . ? F9' P2 F12 101.7(6) . . ? F8 P2 F12 90.5 . . ? F7' P2 F12 150.7(4) . . ? F11' P2 F10 85.5(7) . . ? F9' P2 F10 167.0(5) . . ? F8 P2 F10 90.1 . . ? F7' P2 F10 76.6(6) . . ? F12 P2 F10 91.2 . . ? F11' P2 F11 94.2(7) . . ? F9' P2 F11 11.4(5) . . ? F8 P2 F11 90.3 . . ? F7' P2 F11 101.8(6) . . ? F12 P2 F11 90.4 . . ? F10 P2 F11 178.3 . . ? F11' P2 F7 66.6(4) . . ? F9' P2 F7 78.4(6) . . ? F8 P2 F7 90.2 . . ? F7' P2 F7 28.6(4) . . ? F12 P2 F7 179.3 . . ? F10 P2 F7 88.6 . . ? F11 P2 F7 89.8 . . ? F11' P2 F9 155.7(4) . . ? F9' P2 F9 87.4(7) . . ? F8 P2 F9 179.1 . . ? F7' P2 F9 64.2(4) . . ? F12 P2 F9 89.9 . . ? F10 P2 F9 90.7 . . ? F11 P2 F9 88.9 . . ? F7 P2 F9 89.4 . . ? F11' P2 F8' 90.59(17) . . ? F9' P2 F8' 178.2(3) . . ? F8 P2 F8' 89.2(7) . . ? F7' P2 F8' 90.06(18) . . ? F12 P2 F8' 76.7(6) . . ? F10 P2 F8' 14.5(6) . . ? F11 P2 F8' 167.1(6) . . ? F7 P2 F8' 103.2(6) . . ? F9 P2 F8' 91.7(7) . . ? F11' P2 F12' 90.80(18) . . ? F9' P2 F12' 89.98(18) . . ? F8 P2 F12' 66.8(4) . . ? F7' P2 F12' 177.3(3) . . ? F12 P2 F12' 26.6(4) . . ? F10 P2 F12' 102.6(5) . . ? F11 P2 F12' 79.1(5) . . ? F7 P2 F12' 154.1(4) . . ? F9 P2 F12' 113.4(4) . . ? F8' P2 F12' 88.89(17) . . ? F11' P2 F10' 178.7(3) . . ? F9' P2 F10' 90.40(17) . . ? F8 P2 F10' 156.0(4) . . ? F7' P2 F10' 88.23(18) . . ? F12 P2 F10' 65.7(4) . . ? F10 P2 F10' 93.2(7) . . ? F11 P2 F10' 87.0(7) . . ? F7 P2 F10' 113.6(4) . . ? F9 P2 F10' 24.3(4) . . ? F8' P2 F10' 88.14(18) . . ? F12' P2 F10' 89.29(18) . . ? F7' F7 P2 74.3(3) . . ? F7' F7 F11' 122.3(8) . . ? P2 F7 F11' 55.8(2) . . ? F11' F8 P2 76.9(4) . . ? F11' F8 F12' 134.2(4) . . ? P2 F8 F12' 57.3(2) . . ? F10' F9 P2 79.2(3) . . ? F10' F9 F7' 135.6(6) . . ? P2 F9 F7' 57.3(2) . . ? F12' F12 P2 78.3(3) . . ? F12' F12 F10' 128.1(9) . . ? P2 F12 F10' 58.1(2) . . ? F7 F7' P2 77.1(3) . . ? F7 F7' F9 127.1(8) . . ? P2 F7' F9 58.5(2) . . ? F9 F10' P2 76.5(3) . . ? F9 F10' F12 132.5(4) . . ? P2 F10' F12 56.3(2) . . ? F8 F11' P2 79.1(4) . . ? F8 F11' F7 135.5(6) . . ? P2 F11' F7 57.6(2) . . ? F12 F12' P2 75.1(3) . . ? F12 F12' F8 123.9(8) . . ? P2 F12' F8 55.9(2) . . ? N3 C37 C38 179.6(8) . . ? C37 C38 H38A 116(3) . . ? C37 C38 H38B 116(2) . . ? H38A C38 H38B 102(3) . . ? C37 C38 H38C 117(3) . . ? H38A C38 H38C 102(3) . . ? H38B C38 H38C 102(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.807 _refine_diff_density_min -0.676 _refine_diff_density_rms 0.121 data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H53 As4 Cl F12 N2 O2 P2 Ru' _chemical_formula_weight 1331.99 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' 'F' 'F' 0.0171 0.0103 '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' 'As' 'As' 0.0499 2.0058 '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 Orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 14.519(3) _cell_length_b 22.552(5) _cell_length_c 16.361(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5357.1(19) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 47991 _cell_measurement_theta_min 1.81 _cell_measurement_theta_max 27.44 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.125 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 2.930 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.822 _exptl_absorpt_correction_T_max 0.986 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD Area Detector' _diffrn_measurement_method 'Phi and Omega scans to fill Ewald Sphere' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47991 _diffrn_reflns_av_R_equivalents 0.1613 _diffrn_reflns_av_sigmaI/netI 0.1700 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 27.44 _reflns_number_total 11521 _reflns_number_gt 6658 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement 'DENZO, COLLECT' _computing_data_reduction 'DENZO, COLLECT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CAMERON (Watkin, Pearce 1995)' _computing_publication_material ? _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^)+(0.1000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.002(12) _refine_ls_number_reflns 11521 _refine_ls_number_parameters 597 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1323 _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.1498 _refine_ls_wR_factor_gt 0.1143 _refine_ls_goodness_of_fit_ref 0.771 _refine_ls_restrained_S_all 0.771 _refine_ls_shift/su_max 0.012 _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 0.56813(5) 0.54357(3) 0.29440(4) 0.02561(17) Uani 1 1 d . . . As1 As 0.43682(6) 0.60150(4) 0.24312(6) 0.0311(2) Uani 1 1 d . . . As2 As 0.49154(6) 0.45358(4) 0.23728(6) 0.0274(2) Uani 1 1 d . . . As3 As 0.64571(6) 0.62950(4) 0.36188(6) 0.0316(2) Uani 1 1 d . . . As4 As 0.68674(6) 0.48142(4) 0.35768(6) 0.0283(2) Uani 1 1 d . . . Cl1 Cl 0.47454(17) 0.52857(11) 0.41623(15) 0.0380(6) Uani 1 1 d . . . P1 P 0.01054(19) 0.65800(13) 0.21696(17) 0.0428(7) Uani 1 1 d . . . P2 P 0.2246(2) 0.26645(14) 0.2503(3) 0.0718(11) Uani 1 1 d . . . F1 F -0.0656(5) 0.6908(3) 0.1605(4) 0.0650(19) Uani 1 1 d . . . F2 F 0.0883(5) 0.6986(3) 0.1746(4) 0.071(2) Uani 1 1 d . . . F3 F 0.0853(4) 0.6237(3) 0.2706(4) 0.072(2) Uani 1 1 d . . . F4 F 0.0208(4) 0.6059(3) 0.1471(4) 0.0498(15) Uani 1 1 d . . . F5 F -0.0676(4) 0.6169(3) 0.2577(4) 0.0559(17) Uani 1 1 d . . . F6 F -0.0015(4) 0.7094(3) 0.2856(5) 0.069(2) Uani 1 1 d . . . F7 F 0.3146(5) 0.2827(3) 0.1984(6) 0.089(3) Uani 1 1 d . . . F8 F 0.2074(5) 0.2081(3) 0.1942(5) 0.086(2) Uani 1 1 d . . . F9 F 0.2855(5) 0.2256(4) 0.3095(5) 0.091(3) Uani 1 1 d . . . F10 F 0.1354(5) 0.2500(4) 0.3018(6) 0.101(3) Uani 1 1 d . . . F11 F 0.2443(7) 0.3245(4) 0.3080(9) 0.150(5) Uani 1 1 d . . . F12 F 0.1653(6) 0.3081(5) 0.1914(8) 0.138(5) Uani 1 1 d . . . O1 O 1.1672(6) 0.5570(3) -0.4874(5) 0.054(2) Uani 1 1 d . . . N1 N 0.6458(5) 0.5572(3) 0.1883(5) 0.0293(18) Uani 1 1 d . . . N2 N 0.9212(5) 0.5835(3) -0.1669(5) 0.0292(18) Uani 1 1 d . . . C1 C 0.4493(7) 0.6590(5) 0.1524(7) 0.048(3) Uani 1 1 d . . . H1A H 0.3958 0.6840 0.1505 0.071 Uiso 1 1 calc R . . H1B H 0.4551 0.6380 0.1016 0.071 Uiso 1 1 calc R . . H1C H 0.5032 0.6829 0.1610 0.071 Uiso 1 1 calc R . . C2 C 0.3631(7) 0.6502(5) 0.3189(7) 0.053(3) Uani 1 1 d . . . H2A H 0.3055 0.6602 0.2937 0.080 Uiso 1 1 calc R . . H2B H 0.3962 0.6858 0.3319 0.080 Uiso 1 1 calc R . . H2C H 0.3517 0.6282 0.3682 0.080 Uiso 1 1 calc R . . C3 C 0.3501(6) 0.5432(4) 0.1958(6) 0.028(2) Uani 1 1 d . . . C4 C 0.2642(7) 0.5615(5) 0.1647(6) 0.036(3) Uani 1 1 d . . . H4 H 0.2459 0.6009 0.1693 0.044 Uiso 1 1 calc R . . C5 C 0.2063(6) 0.5200(5) 0.1266(6) 0.037(2) Uani 1 1 d . . . H5 H 0.1512 0.5324 0.1031 0.044 Uiso 1 1 calc R . . C6 C 0.2320(6) 0.4575(5) 0.1236(6) 0.038(2) Uani 1 1 d . . . H6 H 0.1921 0.4306 0.0992 0.046 Uiso 1 1 calc R . . C7 C 0.3135(7) 0.4373(5) 0.1557(6) 0.037(3) Uani 1 1 d . . . H7 H 0.3292 0.3974 0.1535 0.044 Uiso 1 1 calc R . . C8 C 0.3730(6) 0.4795(4) 0.1924(6) 0.034(2) Uani 1 1 d . . . C9 C 0.4586(7) 0.3862(4) 0.3100(6) 0.041(3) Uani 1 1 d . . . H9A H 0.4302 0.4012 0.3588 0.062 Uiso 1 1 calc R . . H9B H 0.5132 0.3646 0.3241 0.062 Uiso 1 1 calc R . . H9C H 0.4163 0.3604 0.2822 0.062 Uiso 1 1 calc R . . C10 C 0.5430(7) 0.4067(5) 0.1464(7) 0.045(3) Uani 1 1 d . . . H10A H 0.5072 0.3713 0.1392 0.067 Uiso 1 1 calc R . . H10B H 0.6056 0.3962 0.1587 0.067 Uiso 1 1 calc R . . H10C H 0.5413 0.4297 0.0971 0.067 Uiso 1 1 calc R . . C11 C 0.5905(8) 0.6678(6) 0.4567(7) 0.056(3) Uani 1 1 d . . . H11A H 0.6382 0.6839 0.4908 0.084 Uiso 1 1 calc R . . H11B H 0.5555 0.6393 0.4871 0.084 Uiso 1 1 calc R . . H11C H 0.5506 0.6992 0.4389 0.084 Uiso 1 1 calc R . . C12 C 0.6884(7) 0.7011(4) 0.3025(7) 0.048(3) Uani 1 1 d . . . H12A H 0.6436 0.7322 0.3083 0.072 Uiso 1 1 calc R . . H12B H 0.6961 0.6919 0.2457 0.072 Uiso 1 1 calc R . . H12C H 0.7461 0.7140 0.3249 0.072 Uiso 1 1 calc R . . C13 C 0.7641(7) 0.5982(5) 0.4066(6) 0.035(2) Uani 1 1 d . . . C14 C 0.8293(8) 0.6385(5) 0.4376(6) 0.045(3) Uani 1 1 d . . . H14 H 0.8155 0.6786 0.4434 0.054 Uiso 1 1 calc R . . C15 C 0.9159(7) 0.6160(6) 0.4594(7) 0.050(3) Uani 1 1 d . . . H15 H 0.9617 0.6416 0.4776 0.060 Uiso 1 1 calc R . . C16 C 0.9342(7) 0.5525(5) 0.4537(6) 0.043(3) Uani 1 1 d . . . H16 H 0.9918 0.5381 0.4686 0.051 Uiso 1 1 calc R . . C17 C 0.8677(6) 0.5133(5) 0.4265(6) 0.042(3) Uani 1 1 d . . . H17 H 0.8793 0.4728 0.4243 0.050 Uiso 1 1 calc R . . C18 C 0.7826(7) 0.5362(4) 0.4023(6) 0.033(2) Uani 1 1 d . . . C19 C 0.7584(7) 0.4243(5) 0.2927(8) 0.049(3) Uani 1 1 d . . . H19A H 0.8076 0.4087 0.3254 0.073 Uiso 1 1 calc R . . H19B H 0.7835 0.4439 0.2456 0.073 Uiso 1 1 calc R . . H19C H 0.7190 0.3925 0.2754 0.073 Uiso 1 1 calc R . . C20 C 0.6564(6) 0.4320(5) 0.4516(6) 0.041(3) Uani 1 1 d . . . H20A H 0.6113 0.4030 0.4359 0.061 Uiso 1 1 calc R . . H20B H 0.6319 0.4563 0.4945 0.061 Uiso 1 1 calc R . . H20C H 0.7110 0.4123 0.4706 0.061 Uiso 1 1 calc R . . C21 C 0.6091(6) 0.5509(4) 0.1123(5) 0.029(2) Uani 1 1 d . . . H21 H 0.5472 0.5409 0.1078 0.035 Uiso 1 1 calc R . . C22 C 0.6597(6) 0.5587(4) 0.0412(6) 0.030(2) Uani 1 1 d . . . H22 H 0.6312 0.5543 -0.0093 0.035 Uiso 1 1 calc R . . C23 C 0.7529(6) 0.5730(5) 0.0450(6) 0.033(2) Uani 1 1 d . . . C24 C 0.7896(6) 0.5793(4) 0.1225(6) 0.031(2) Uani 1 1 d . . . H24 H 0.8514 0.5892 0.1283 0.037 Uiso 1 1 calc R . . C25 C 0.7381(6) 0.5715(4) 0.1889(6) 0.030(2) Uani 1 1 d . . . H25 H 0.7665 0.5760 0.2395 0.036 Uiso 1 1 calc R . . C26 C 0.8094(6) 0.5772(4) -0.0291(6) 0.028(2) Uani 1 1 d . . . C27 C 0.8922(6) 0.6100(4) -0.0292(6) 0.036(2) Uani 1 1 d . . . H27 H 0.9101 0.6299 0.0180 0.043 Uiso 1 1 calc R . . C28 C 0.9461(7) 0.6132(4) -0.0968(6) 0.037(2) Uani 1 1 d . . . H28 H 1.0000 0.6355 -0.0958 0.044 Uiso 1 1 calc R . . C29 C 0.8423(6) 0.5514(4) -0.1689(6) 0.029(2) Uani 1 1 d . . . H29 H 0.8264 0.5315 -0.2166 0.035 Uiso 1 1 calc R . . C30 C 0.7854(6) 0.5478(4) -0.1021(6) 0.030(2) Uani 1 1 d . . . H30 H 0.7311 0.5260 -0.1049 0.036 Uiso 1 1 calc R . . C31 C 0.9804(6) 0.5893(4) -0.2390(5) 0.032(2) Uani 1 1 d . . . C32 C 0.9954(6) 0.5373(4) -0.2849(5) 0.031(2) Uani 1 1 d . . . H32 H 0.9698 0.5010 -0.2702 0.038 Uiso 1 1 calc R . . C33 C 1.0510(6) 0.5438(5) -0.3538(6) 0.033(2) Uani 1 1 d . . . H33 H 1.0640 0.5108 -0.3861 0.040 Uiso 1 1 calc R . . C34 C 1.0883(6) 0.6003(4) -0.3757(6) 0.029(2) Uani 1 1 d . . . C35 C 1.0716(6) 0.6520(4) -0.3270(6) 0.032(2) Uani 1 1 d . . . H35 H 1.0969 0.6885 -0.3410 0.038 Uiso 1 1 calc R . . C36 C 1.0165(6) 0.6456(4) -0.2586(6) 0.032(2) Uani 1 1 d . . . H36 H 1.0034 0.6782 -0.2258 0.039 Uiso 1 1 calc R . . C37 C 1.1482(7) 0.6041(5) -0.4513(6) 0.038(2) Uani 1 1 d . . . C38 C 1.1820(10) 0.6646(5) -0.4793(7) 0.065(4) Uani 1 1 d . . . H38A H 1.2155 0.6605 -0.5295 0.098 Uiso 1 1 calc R . . H38B H 1.2217 0.6812 -0.4383 0.098 Uiso 1 1 calc R . . H38C H 1.1302 0.6904 -0.4876 0.098 Uiso 1 1 calc R . . O2 O 1.1367(5) 0.6600(4) -0.0319(5) 0.055(2) Uani 1 1 d . . . C39 C 1.0788(10) 0.7615(6) -0.0303(9) 0.081(4) Uani 1 1 d . . . H39A H 1.1056 0.7939 -0.0601 0.122 Uiso 1 1 calc R . . H39B H 1.0561 0.7757 0.0212 0.122 Uiso 1 1 calc R . . H39C H 1.0288 0.7450 -0.0613 0.122 Uiso 1 1 calc R . . C40 C 1.1504(8) 0.7146(5) -0.0159(7) 0.052(3) Uani 1 1 d . . . C41 C 1.2408(10) 0.7346(6) 0.0165(10) 0.087(5) Uani 1 1 d . . . H41A H 1.2329 0.7501 0.0707 0.131 Uiso 1 1 calc R . . H41B H 1.2653 0.7651 -0.0183 0.131 Uiso 1 1 calc R . . H41C H 1.2827 0.7017 0.0180 0.131 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 0.0213(3) 0.0299(4) 0.0256(3) 0.0009(3) 0.0013(3) -0.0009(3) As1 0.0266(5) 0.0314(5) 0.0353(5) -0.0005(5) -0.0018(5) 0.0024(4) As2 0.0243(4) 0.0294(5) 0.0286(5) -0.0005(5) -0.0007(4) 0.0001(4) As3 0.0296(5) 0.0326(5) 0.0325(5) -0.0029(5) -0.0007(5) -0.0021(4) As4 0.0253(4) 0.0331(5) 0.0266(5) 0.0007(4) -0.0005(5) -0.0004(4) Cl1 0.0354(13) 0.0449(16) 0.0336(13) -0.0017(11) 0.0101(11) -0.0018(11) P1 0.0393(15) 0.0442(17) 0.0450(17) -0.0085(13) 0.0011(13) -0.0045(13) P2 0.0371(16) 0.0410(19) 0.137(3) 0.005(2) 0.003(2) 0.0020(14) F1 0.068(4) 0.051(4) 0.076(5) 0.001(4) -0.022(4) 0.009(3) F2 0.067(5) 0.080(5) 0.067(5) -0.015(4) 0.013(4) -0.034(4) F3 0.049(4) 0.101(6) 0.067(5) -0.009(4) -0.018(3) 0.005(4) F4 0.045(3) 0.051(4) 0.054(4) -0.017(3) 0.001(3) 0.002(3) F5 0.040(3) 0.083(5) 0.045(4) 0.004(3) 0.004(3) -0.012(3) F6 0.065(4) 0.068(4) 0.074(5) -0.034(4) 0.009(4) -0.010(3) F7 0.052(4) 0.061(5) 0.153(8) -0.028(5) 0.031(5) 0.008(4) F8 0.091(6) 0.078(6) 0.090(6) 0.020(5) -0.032(5) -0.027(4) F9 0.073(5) 0.099(6) 0.102(6) -0.036(5) -0.035(5) 0.030(4) F10 0.053(4) 0.105(6) 0.145(8) 0.062(6) 0.008(5) 0.002(4) F11 0.122(7) 0.057(5) 0.270(15) -0.060(7) 0.107(10) -0.010(5) F12 0.070(5) 0.139(9) 0.206(11) 0.110(9) 0.046(7) 0.045(6) O1 0.066(5) 0.054(5) 0.042(4) -0.005(4) 0.019(4) 0.009(4) N1 0.024(4) 0.033(5) 0.031(4) 0.003(3) 0.001(4) -0.007(3) N2 0.027(4) 0.025(4) 0.035(4) -0.004(3) 0.000(3) -0.009(3) C1 0.040(6) 0.033(6) 0.070(8) 0.021(5) -0.010(6) -0.013(5) C2 0.043(6) 0.057(7) 0.059(8) -0.019(6) 0.007(6) 0.017(5) C3 0.028(5) 0.031(5) 0.027(5) -0.005(4) 0.007(4) 0.006(4) C4 0.033(5) 0.048(7) 0.028(5) 0.008(5) 0.009(4) 0.014(5) C5 0.019(5) 0.059(8) 0.032(5) 0.001(5) -0.005(4) -0.006(5) C6 0.025(5) 0.060(7) 0.030(5) -0.006(5) -0.001(5) -0.005(5) C7 0.034(6) 0.047(7) 0.030(5) -0.005(5) 0.001(5) -0.007(5) C8 0.028(5) 0.042(6) 0.031(5) 0.004(5) -0.004(4) -0.002(4) C9 0.045(6) 0.039(6) 0.039(6) 0.004(5) 0.001(5) 0.001(5) C10 0.036(6) 0.044(7) 0.054(7) -0.017(5) -0.005(5) 0.009(5) C11 0.054(7) 0.068(8) 0.046(7) -0.024(6) 0.013(6) -0.002(6) C12 0.046(6) 0.040(6) 0.057(7) 0.008(6) -0.009(6) -0.002(5) C13 0.030(5) 0.051(7) 0.025(5) 0.003(5) 0.001(4) -0.014(5) C14 0.053(7) 0.048(7) 0.034(6) 0.005(5) -0.006(5) -0.012(5) C15 0.034(6) 0.076(9) 0.040(6) 0.003(6) -0.015(5) -0.015(6) C16 0.031(6) 0.064(8) 0.034(6) 0.013(5) -0.002(5) -0.002(5) C17 0.024(5) 0.064(8) 0.038(6) -0.003(5) -0.011(5) 0.001(5) C18 0.038(6) 0.041(6) 0.020(5) 0.003(4) 0.003(4) -0.006(5) C19 0.035(5) 0.054(7) 0.056(7) 0.000(6) 0.001(6) 0.015(5) C20 0.024(5) 0.066(7) 0.033(6) 0.013(5) -0.002(4) -0.017(5) C21 0.025(5) 0.036(6) 0.027(5) 0.000(4) -0.009(4) -0.005(4) C22 0.026(5) 0.040(6) 0.023(5) 0.001(4) 0.001(4) -0.006(4) C23 0.025(5) 0.040(6) 0.034(6) -0.001(5) -0.003(4) -0.003(4) C24 0.016(4) 0.042(6) 0.035(6) 0.001(5) 0.003(4) -0.009(4) C25 0.024(5) 0.034(6) 0.033(5) -0.001(4) -0.002(4) 0.002(4) C26 0.020(4) 0.033(6) 0.030(5) -0.001(4) 0.000(4) 0.001(4) C27 0.032(5) 0.050(7) 0.027(5) 0.003(5) 0.000(5) 0.002(5) C28 0.042(6) 0.037(6) 0.031(5) 0.000(5) -0.002(5) -0.006(5) C29 0.031(5) 0.034(6) 0.023(5) 0.001(4) -0.005(4) 0.002(4) C30 0.020(5) 0.037(6) 0.033(5) 0.010(4) 0.001(4) -0.012(4) C31 0.034(5) 0.039(6) 0.025(5) -0.006(4) -0.008(4) -0.001(4) C32 0.024(5) 0.049(6) 0.021(5) 0.008(4) 0.004(4) -0.008(4) C33 0.031(5) 0.041(6) 0.027(5) -0.004(4) 0.000(4) 0.013(4) C34 0.026(5) 0.026(5) 0.034(5) 0.001(4) -0.010(4) 0.000(4) C35 0.031(5) 0.029(5) 0.036(5) 0.009(4) 0.005(4) -0.001(4) C36 0.032(5) 0.035(5) 0.030(5) -0.007(5) 0.007(5) -0.005(4) C37 0.028(5) 0.041(6) 0.046(6) -0.002(5) 0.002(5) 0.002(5) C38 0.077(9) 0.068(9) 0.051(7) -0.001(7) 0.034(6) -0.024(7) O2 0.047(5) 0.058(6) 0.060(5) -0.010(4) -0.005(4) -0.002(4) C39 0.083(10) 0.077(11) 0.084(10) -0.015(8) -0.008(9) 0.025(8) C40 0.059(7) 0.050(8) 0.045(7) -0.005(6) -0.010(6) 0.002(6) C41 0.084(11) 0.056(9) 0.120(13) -0.008(9) -0.043(10) 0.000(8) _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 N1 2.093(8) . ? Ru1 Cl1 2.436(2) . ? Ru1 As4 2.4499(12) . ? Ru1 As1 2.4587(11) . ? Ru1 As2 2.4958(12) . ? Ru1 As3 2.4986(12) . ? As1 C2 1.972(10) . ? As1 C3 1.979(9) . ? As1 C1 1.980(10) . ? As2 C8 1.960(9) . ? As2 C10 1.971(10) . ? As2 C9 1.988(10) . ? As3 C11 1.949(10) . ? As3 C12 1.984(10) . ? As3 C13 1.997(10) . ? As4 C20 1.949(9) . ? As4 C19 1.966(10) . ? As4 C18 1.998(10) . ? P1 F3 1.595(7) . ? P1 F5 1.610(6) . ? P1 F2 1.611(7) . ? P1 F1 1.620(7) . ? P1 F6 1.623(7) . ? P1 F4 1.645(6) . ? P2 F10 1.590(8) . ? P2 F12 1.597(9) . ? P2 F7 1.600(8) . ? P2 F9 1.603(9) . ? P2 F8 1.624(9) . ? P2 F11 1.638(11) . ? O1 C37 1.247(12) . ? N1 C21 1.359(12) . ? N1 C25 1.379(11) . ? N2 C29 1.355(11) . ? N2 C28 1.376(12) . ? N2 C31 1.464(11) . ? C3 C4 1.409(13) . ? C3 C8 1.475(13) . ? C4 C5 1.405(14) . ? C5 C6 1.458(14) . ? C6 C7 1.372(14) . ? C7 C8 1.418(13) . ? C13 C14 1.407(14) . ? C13 C18 1.426(14) . ? C14 C15 1.402(15) . ? C15 C16 1.460(16) . ? C16 C17 1.383(14) . ? C17 C18 1.396(14) . ? C21 C22 1.387(13) . ? C22 C23 1.392(12) . ? C23 C24 1.382(13) . ? C23 C26 1.467(13) . ? C24 C25 1.331(13) . ? C26 C30 1.410(13) . ? C26 C27 1.411(13) . ? C27 C28 1.358(13) . ? C29 C30 1.374(13) . ? C31 C32 1.410(13) . ? C31 C36 1.412(13) . ? C32 C33 1.394(12) . ? C33 C34 1.430(13) . ? C34 C35 1.432(13) . ? C34 C37 1.516(14) . ? C35 C36 1.383(13) . ? C37 C38 1.521(15) . ? O2 C40 1.274(13) . ? C39 C40 1.502(17) . ? C40 C41 1.486(17) . ? 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 N1 Ru1 Cl1 178.6(2) . . ? N1 Ru1 As4 93.2(2) . . ? Cl1 Ru1 As4 88.10(7) . . ? N1 Ru1 As1 93.2(2) . . ? Cl1 Ru1 As1 85.44(7) . . ? As4 Ru1 As1 173.33(5) . . ? N1 Ru1 As2 92.8(2) . . ? Cl1 Ru1 As2 86.84(7) . . ? As4 Ru1 As2 90.36(4) . . ? As1 Ru1 As2 87.64(4) . . ? N1 Ru1 As3 90.6(2) . . ? Cl1 Ru1 As3 89.87(7) . . ? As4 Ru1 As3 86.57(4) . . ? As1 Ru1 As3 95.06(4) . . ? As2 Ru1 As3 175.57(5) . . ? C2 As1 C3 105.7(4) . . ? C2 As1 C1 99.0(5) . . ? C3 As1 C1 101.5(4) . . ? C2 As1 Ru1 120.1(3) . . ? C3 As1 Ru1 105.9(3) . . ? C1 As1 Ru1 122.2(3) . . ? C8 As2 C10 102.2(4) . . ? C8 As2 C9 103.9(4) . . ? C10 As2 C9 97.6(5) . . ? C8 As2 Ru1 106.8(3) . . ? C10 As2 Ru1 123.3(3) . . ? C9 As2 Ru1 120.3(3) . . ? C11 As3 C12 99.0(5) . . ? C11 As3 C13 102.7(5) . . ? C12 As3 C13 101.4(4) . . ? C11 As3 Ru1 120.7(4) . . ? C12 As3 Ru1 123.8(3) . . ? C13 As3 Ru1 106.0(3) . . ? C20 As4 C19 99.8(5) . . ? C20 As4 C18 102.9(4) . . ? C19 As4 C18 103.5(4) . . ? C20 As4 Ru1 120.1(3) . . ? C19 As4 Ru1 121.2(3) . . ? C18 As4 Ru1 106.9(3) . . ? F3 P1 F5 88.4(4) . . ? F3 P1 F2 92.0(4) . . ? F5 P1 F2 178.9(4) . . ? F3 P1 F1 178.1(4) . . ? F5 P1 F1 91.1(4) . . ? F2 P1 F1 88.4(4) . . ? F3 P1 F6 92.2(4) . . ? F5 P1 F6 92.8(4) . . ? F2 P1 F6 88.1(4) . . ? F1 P1 F6 89.7(4) . . ? F3 P1 F4 88.5(4) . . ? F5 P1 F4 86.6(3) . . ? F2 P1 F4 92.5(4) . . ? F1 P1 F4 89.6(4) . . ? F6 P1 F4 179.0(4) . . ? F10 P2 F12 91.0(4) . . ? F10 P2 F7 179.7(5) . . ? F12 P2 F7 89.2(5) . . ? F10 P2 F9 89.7(5) . . ? F12 P2 F9 179.0(6) . . ? F7 P2 F9 90.1(5) . . ? F10 P2 F8 89.1(5) . . ? F12 P2 F8 93.1(6) . . ? F7 P2 F8 90.7(5) . . ? F9 P2 F8 87.7(4) . . ? F10 P2 F11 91.3(5) . . ? F12 P2 F11 88.4(7) . . ? F7 P2 F11 88.9(4) . . ? F9 P2 F11 90.8(6) . . ? F8 P2 F11 178.5(6) . . ? C21 N1 C25 114.3(8) . . ? C21 N1 Ru1 122.2(6) . . ? C25 N1 Ru1 123.5(6) . . ? C29 N2 C28 120.2(8) . . ? C29 N2 C31 121.6(7) . . ? C28 N2 C31 118.2(7) . . ? C4 C3 C8 118.1(9) . . ? C4 C3 As1 120.7(7) . . ? C8 C3 As1 121.2(6) . . ? C5 C4 C3 119.6(9) . . ? C4 C5 C6 120.4(9) . . ? C7 C6 C5 121.9(9) . . ? C6 C7 C8 117.7(10) . . ? C7 C8 C3 122.1(9) . . ? C7 C8 As2 119.5(7) . . ? C3 C8 As2 118.3(7) . . ? C14 C13 C18 121.7(10) . . ? C14 C13 As3 118.9(8) . . ? C18 C13 As3 119.4(7) . . ? C15 C14 C13 117.5(11) . . ? C14 C15 C16 120.1(10) . . ? C17 C16 C15 121.4(10) . . ? C16 C17 C18 118.3(10) . . ? C17 C18 C13 121.0(9) . . ? C17 C18 As4 119.4(8) . . ? C13 C18 As4 119.6(7) . . ? N1 C21 C22 123.1(8) . . ? C21 C22 C23 120.5(8) . . ? C24 C23 C22 116.0(8) . . ? C24 C23 C26 122.4(8) . . ? C22 C23 C26 121.5(8) . . ? C25 C24 C23 121.3(8) . . ? C24 C25 N1 124.8(9) . . ? C30 C26 C27 117.2(8) . . ? C30 C26 C23 122.1(8) . . ? C27 C26 C23 120.7(8) . . ? C28 C27 C26 121.3(9) . . ? C27 C28 N2 120.1(9) . . ? N2 C29 C30 121.4(8) . . ? C29 C30 C26 119.8(8) . . ? C32 C31 C36 124.7(9) . . ? C32 C31 N2 116.5(8) . . ? C36 C31 N2 118.8(8) . . ? C33 C32 C31 115.7(9) . . ? C32 C33 C34 121.0(9) . . ? C33 C34 C35 121.5(9) . . ? C33 C34 C37 118.2(8) . . ? C35 C34 C37 120.2(8) . . ? C36 C35 C34 117.6(9) . . ? C35 C36 C31 119.5(9) . . ? O1 C37 C34 117.7(9) . . ? O1 C37 C38 123.5(9) . . ? C34 C37 C38 118.8(9) . . ? O2 C40 C41 120.3(11) . . ? O2 C40 C39 122.7(11) . . ? C41 C40 C39 117.0(11) . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.630 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.120 data_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H46 As4 Cl F12 N5 O4 P2 Ru' _chemical_formula_weight 1362.94 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' 'F' 'F' 0.0171 0.0103 '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' 'As' 'As' 0.0499 2.0058 '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 12.1453(4) _cell_length_b 13.7579(4) _cell_length_c 15.7162(5) _cell_angle_alpha 108.745(2) _cell_angle_beta 95.169(2) _cell_angle_gamma 90.339(2) _cell_volume 2474.97(13) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour brownish _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.829 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 3.178 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.5038 _exptl_absorpt_correction_T_max 0.6471 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22636 _diffrn_reflns_av_R_equivalents 0.0675 _diffrn_reflns_av_sigmaI/netI 0.0918 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.05 _reflns_number_total 8695 _reflns_number_gt 5725 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0479P)^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 8695 _refine_ls_number_parameters 685 _refine_ls_number_restraints 39 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1070 _refine_ls_wR_factor_gt 0.0965 _refine_ls_goodness_of_fit_ref 0.947 _refine_ls_restrained_S_all 0.949 _refine_ls_shift/su_max 0.008 _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 0.26101(4) 0.37821(3) 0.11785(3) 0.01889(13) Uani 1 1 d . . . As1 As 0.45453(4) 0.35618(4) 0.09326(4) 0.02148(15) Uani 1 1 d . . . As2 As 0.32379(5) 0.53709(4) 0.23447(4) 0.02246(15) Uani 1 1 d . . . As3 As 0.19896(5) 0.22897(4) -0.00892(4) 0.02294(15) Uani 1 1 d . . . As4 As 0.06653(4) 0.40956(4) 0.13076(4) 0.02126(15) Uani 1 1 d . . . Cl1 Cl 0.25393(11) 0.47848(10) 0.01614(9) 0.0269(3) Uani 1 1 d . . . O1 O 0.2162(3) -0.2472(3) 0.7739(3) 0.0469(12) Uani 1 1 d . . . O2 O 0.0897(4) -0.1358(3) 0.8195(3) 0.0441(11) Uani 1 1 d . . . O3 O 0.4189(3) -0.2434(3) 0.5313(2) 0.0351(10) Uani 1 1 d . . . O4 O 0.3995(4) -0.1264(3) 0.4684(3) 0.0502(13) Uani 1 1 d . . . N1 N 0.2664(3) 0.2928(3) 0.2065(3) 0.0201(10) Uani 1 1 d . . . N2 N 0.2550(4) 0.0174(3) 0.5146(3) 0.0239(11) Uani 1 1 d . . . N3 N 0.1652(4) -0.1716(4) 0.7720(3) 0.0354(12) Uani 1 1 d . . . N4 N 0.3768(4) -0.1658(3) 0.5235(3) 0.0290(11) Uani 1 1 d . . . C1 C 0.5011(5) 0.3556(4) -0.0214(3) 0.0285(14) Uani 1 1 d . . . H1A H 0.4633 0.2984 -0.0700 0.08(2) Uiso 1 1 calc R . . H1B H 0.5813 0.3477 -0.0209 0.13(3) Uiso 1 1 calc R . . H1C H 0.4823 0.4205 -0.0314 0.10(3) Uiso 1 1 calc R . . C2 C 0.5341(5) 0.2410(4) 0.1102(4) 0.0342(15) Uani 1 1 d . . . H2A H 0.4981 0.1766 0.0700 0.10(3) Uiso 1 1 calc R . . H2B H 0.5339 0.2429 0.1730 0.06(2) Uiso 1 1 calc R . . H2C H 0.6106 0.2452 0.0960 0.07(2) Uiso 1 1 calc R . . C3 C 0.5392(5) 0.4736(4) 0.1777(3) 0.0247(13) Uani 1 1 d . . . C4 C 0.4837(4) 0.5518(4) 0.2358(3) 0.0252(13) Uani 1 1 d . . . C5 C 0.5438(5) 0.6387(4) 0.2936(4) 0.0367(15) Uani 1 1 d . . . H5 H 0.5065 0.6929 0.3330 0.039(16) Uiso 1 1 calc R . . C6 C 0.6569(5) 0.6455(5) 0.2933(4) 0.0396(16) Uani 1 1 d . . . H6 H 0.6975 0.7048 0.3323 0.029(15) Uiso 1 1 calc R . . C7 C 0.7113(5) 0.5672(4) 0.2371(4) 0.0347(15) Uani 1 1 d . . . H7 H 0.7895 0.5719 0.2382 0.039(17) Uiso 1 1 calc R . . C8 C 0.6538(5) 0.4827(4) 0.1795(4) 0.0276(13) Uani 1 1 d . . . H8 H 0.6923 0.4295 0.1402 0.036(16) Uiso 1 1 calc R . . C9 C 0.2751(5) 0.6681(4) 0.2268(4) 0.0399(16) Uani 1 1 d . . . H9A H 0.1943 0.6697 0.2256 0.08(2) Uiso 1 1 calc R . . H9B H 0.2978 0.6773 0.1715 0.09(3) Uiso 1 1 calc R . . H9C H 0.3085 0.7235 0.2794 0.07(2) Uiso 1 1 calc R . . C10 C 0.3059(5) 0.5564(4) 0.3606(3) 0.0365(15) Uani 1 1 d . . . H10A H 0.2272 0.5506 0.3682 0.06(2) Uiso 1 1 calc R . . H10B H 0.3358 0.6245 0.3981 0.06(2) Uiso 1 1 calc R . . H10C H 0.3458 0.5036 0.3792 0.11(3) Uiso 1 1 calc R . . C11 C 0.2173(6) 0.2296(5) -0.1300(4) 0.0378(16) Uani 1 1 d . . . H11A H 0.2962 0.2352 -0.1369 0.12(3) Uiso 1 1 calc R . . H11B H 0.1797 0.2882 -0.1404 0.10(3) Uiso 1 1 calc R . . H11C H 0.1852 0.1657 -0.1740 0.12(3) Uiso 1 1 calc R . . C12 C 0.2479(5) 0.0930(4) -0.0148(4) 0.0391(16) Uani 1 1 d . . . H12A H 0.2426 0.0829 0.0436 0.06(2) Uiso 1 1 calc R . . H12B H 0.3249 0.0866 -0.0294 0.039(16) Uiso 1 1 calc R . . H12C H 0.2010 0.0410 -0.0617 0.07(2) Uiso 1 1 calc R . . C13 C 0.0378(4) 0.2167(4) -0.0152(3) 0.0239(13) Uani 1 1 d . . . C14 C -0.0185(4) 0.2983(4) 0.0371(3) 0.0226(13) Uani 1 1 d . . . C15 C -0.1334(5) 0.2955(4) 0.0258(4) 0.0304(14) Uani 1 1 d . . . H15 H -0.1721 0.3521 0.0606 0.031(15) Uiso 1 1 calc R . . C16 C -0.1927(5) 0.2118(4) -0.0353(4) 0.0346(15) Uani 1 1 d . . . H16 H -0.2711 0.2115 -0.0433 0.021(13) Uiso 1 1 calc R . . C17 C -0.1364(5) 0.1287(5) -0.0845(4) 0.0361(15) Uani 1 1 d . . . H17 H -0.1762 0.0699 -0.1250 0.051(19) Uiso 1 1 calc R . . C18 C -0.0223(5) 0.1312(4) -0.0748(4) 0.0364(15) Uani 1 1 d . . . H18 H 0.0159 0.0740 -0.1091 0.035(16) Uiso 1 1 calc R . . C19 C 0.0078(4) 0.5364(4) 0.1198(3) 0.0261(13) Uani 1 1 d . . . H19A H -0.0521 0.5204 0.0707 0.09(2) Uiso 0.35(6) 1 calc PR . . H19B H 0.0667 0.5768 0.1066 0.09(2) Uiso 0.35(6) 1 calc PR . . H19C H -0.0210 0.5760 0.1765 0.09(2) Uiso 0.35(6) 1 calc PR . . H19D H 0.0479 0.5951 0.1652 0.09(2) Uiso 0.65 1 calc PR . . H19E H -0.0710 0.5387 0.1293 0.09(2) Uiso 0.65 1 calc PR . . H19F H 0.0168 0.5395 0.0593 0.09(2) Uiso 0.65 1 calc PR . . C20 C -0.0018(5) 0.4076(5) 0.2374(4) 0.0341(15) Uani 1 1 d . . . H20A H 0.0335 0.4612 0.2905 0.13(4) Uiso 1 1 calc R . . H20B H 0.0075 0.3404 0.2456 0.038(16) Uiso 1 1 calc R . . H20C H -0.0808 0.4203 0.2298 0.050(18) Uiso 1 1 calc R . . C21 C 0.3507(5) 0.3038(4) 0.2721(3) 0.0236(13) Uani 1 1 d . . . H21 H 0.4109 0.3498 0.2756 0.023(14) Uiso 1 1 calc R . . C22 C 0.3532(4) 0.2517(4) 0.3337(3) 0.0238(13) Uani 1 1 d . . . H22 H 0.4132 0.2639 0.3794 0.034(16) Uiso 1 1 calc R . . C23 C 0.2687(5) 0.1816(4) 0.3296(3) 0.0252(13) Uani 1 1 d . . . C24 C 0.1821(5) 0.1702(4) 0.2631(3) 0.0258(13) Uani 1 1 d . . . H24 H 0.1210 0.1250 0.2589 0.031 Uiso 1 1 calc R . . C25 C 0.1843(4) 0.2243(4) 0.2028(4) 0.0249(13) Uani 1 1 d . . . H25 H 0.1251 0.2128 0.1565 0.020(13) Uiso 1 1 calc R . . C26 C 0.2677(5) 0.1222(4) 0.3935(3) 0.0260(14) Uani 1 1 d . . . C27 C 0.3319(5) 0.1539(4) 0.4768(4) 0.0279(14) Uani 1 1 d . . . H27 H 0.3809 0.2125 0.4925 0.026(15) Uiso 1 1 calc R . . C28 C 0.3236(5) 0.0999(4) 0.5353(4) 0.0283(14) Uani 1 1 d . . . H28 H 0.3673 0.1213 0.5918 0.046(17) Uiso 1 1 calc R . . C29 C 0.1958(5) -0.0177(4) 0.4334(4) 0.0345(15) Uani 1 1 d . . . H29 H 0.1498 -0.0780 0.4185 0.031(15) Uiso 1 1 calc R . . C30 C 0.2020(5) 0.0331(4) 0.3726(4) 0.0335(15) Uani 1 1 d . . . H30 H 0.1609 0.0074 0.3151 0.014(12) Uiso 1 1 calc R . . C31 C 0.2372(5) -0.0327(4) 0.5805(3) 0.0267(13) Uani 1 1 d . . . C32 C 0.1607(5) 0.0095(4) 0.6398(4) 0.0307(14) Uani 1 1 d . . . H32 H 0.1240 0.0696 0.6376 0.015(12) Uiso 1 1 calc R . . C33 C 0.1377(5) -0.0363(4) 0.7023(4) 0.0305(14) Uani 1 1 d . . . H33 H 0.0845 -0.0081 0.7434 0.022(14) Uiso 1 1 calc R . . C34 C 0.1909(5) -0.1220(4) 0.7057(4) 0.0282(14) Uani 1 1 d . . . C35 C 0.2709(5) -0.1637(4) 0.6484(3) 0.0251(13) Uani 1 1 d . . . H35 H 0.3094 -0.2221 0.6527 0.023(13) Uiso 1 1 calc R . . C36 C 0.2933(4) -0.1188(4) 0.5856(3) 0.0248(13) Uani 1 1 d . . . P1 P 1.00412(14) 0.26085(13) 0.55470(12) 0.0437(5) Uani 1 1 d . . . F1 F 1.0143(4) 0.1404(3) 0.5222(3) 0.0819(14) Uani 1 1 d . . . F2 F 1.1296(4) 0.2759(4) 0.5455(4) 0.130(2) Uani 1 1 d . . . F3 F 1.0280(7) 0.2646(7) 0.6535(3) 0.193(4) Uani 1 1 d . . . F4 F 0.9924(4) 0.3792(3) 0.5867(5) 0.148(3) Uani 1 1 d . . . F5 F 0.9786(5) 0.2537(4) 0.4538(3) 0.1107(18) Uani 1 1 d . . . F6 F 0.8762(3) 0.2461(3) 0.5600(3) 0.0775(13) Uani 1 1 d . . . P2 P 0.51684(13) 0.03848(11) 0.77634(10) 0.0375(4) Uani 1 1 d GD . . F7 F 0.4025(5) -0.0048(8) 0.7959(5) 0.105(7) Uani 0.520(17) 1 d PGD . . F8 F 0.5061(6) -0.0424(5) 0.6773(2) 0.063(4) Uani 0.520(17) 1 d PGD . . F9 F 0.5276(6) 0.1192(5) 0.8768(2) 0.060(4) Uani 0.520(17) 1 d PGD . . F10 F 0.4485(9) 0.1179(7) 0.7399(5) 0.121(7) Uani 0.520(17) 1 d PGD . . F11 F 0.5829(10) -0.0410(7) 0.8142(5) 0.092(5) Uani 0.520(17) 1 d PGD . . F12 F 0.6292(6) 0.0838(8) 0.7577(5) 0.081(4) Uani 0.520(17) 1 d PGD . . F7' F 0.5213(7) -0.0150(10) 0.6694(3) 0.087(5) Uani 0.480(17) 1 d PGD . . F8' F 0.6373(6) 0.0019(9) 0.7950(7) 0.116(8) Uani 0.480(17) 1 d PGD . . F9' F 0.3941(6) 0.0744(8) 0.7556(6) 0.068(5) Uani 0.480(17) 1 d PGD . . F10' F 0.5683(12) 0.1409(8) 0.7662(8) 0.142(8) Uani 0.480(17) 1 d PGD . . F11' F 0.4635(12) -0.0644(7) 0.7826(8) 0.100(6) Uani 0.480(17) 1 d PGD . . F12' F 0.5110(7) 0.0939(9) 0.8806(2) 0.062(4) Uani 0.480(17) 1 d PGD . . N5 N 0.5865(6) 0.4150(6) 0.3808(5) 0.086(2) Uani 1 1 d . . . C37 C 0.6730(7) 0.4462(5) 0.4044(5) 0.0510(19) Uani 1 1 d D . . C38 C 0.7891(8) 0.4758(8) 0.4318(6) 0.083(3) Uani 1 1 d D . . H38A H 0.805(4) 0.5470(18) 0.470(3) 0.16(5) Uiso 1 1 d D . . H38B H 0.836(3) 0.469(4) 0.383(2) 0.08(3) Uiso 1 1 d D . . H38C H 0.829(4) 0.437(4) 0.467(3) 0.15(4) Uiso 1 1 d D . . 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 0.0160(3) 0.0212(2) 0.0208(2) 0.00816(18) 0.00353(19) 0.00210(18) As1 0.0173(3) 0.0233(3) 0.0244(3) 0.0078(2) 0.0045(3) 0.0029(2) As2 0.0182(3) 0.0231(3) 0.0249(3) 0.0055(2) 0.0040(3) 0.0024(2) As3 0.0191(3) 0.0244(3) 0.0240(3) 0.0052(2) 0.0050(3) 0.0018(2) As4 0.0173(3) 0.0241(3) 0.0228(3) 0.0076(2) 0.0040(2) 0.0032(2) Cl1 0.0239(8) 0.0327(8) 0.0304(8) 0.0181(6) 0.0054(6) 0.0037(6) O1 0.037(3) 0.058(3) 0.064(3) 0.044(3) 0.004(2) 0.003(2) O2 0.043(3) 0.057(3) 0.039(3) 0.021(2) 0.014(2) -0.004(2) O3 0.033(3) 0.029(2) 0.045(3) 0.0134(19) 0.002(2) 0.0092(19) O4 0.057(3) 0.062(3) 0.051(3) 0.038(3) 0.033(2) 0.035(2) N1 0.015(3) 0.022(2) 0.024(2) 0.007(2) 0.006(2) 0.005(2) N2 0.032(3) 0.023(3) 0.018(3) 0.008(2) 0.008(2) 0.004(2) N3 0.029(3) 0.048(3) 0.035(3) 0.023(3) -0.001(3) -0.008(3) N4 0.029(3) 0.035(3) 0.020(3) 0.005(2) -0.001(2) 0.003(2) C1 0.032(4) 0.032(3) 0.020(3) 0.004(3) 0.010(3) 0.000(3) C2 0.029(4) 0.036(4) 0.041(4) 0.017(3) 0.007(3) 0.013(3) C3 0.024(4) 0.028(3) 0.027(3) 0.015(3) 0.002(3) 0.002(3) C4 0.020(3) 0.031(3) 0.024(3) 0.011(3) -0.006(3) -0.009(3) C5 0.023(4) 0.038(4) 0.041(4) 0.002(3) 0.004(3) -0.001(3) C6 0.024(4) 0.037(4) 0.046(4) 0.000(3) -0.004(3) -0.016(3) C7 0.020(4) 0.048(4) 0.033(4) 0.008(3) 0.004(3) -0.005(3) C8 0.022(4) 0.032(3) 0.027(3) 0.005(3) 0.007(3) -0.002(3) C9 0.035(4) 0.028(3) 0.051(4) 0.007(3) -0.002(3) 0.010(3) C10 0.042(5) 0.037(4) 0.024(3) 0.000(3) 0.012(3) -0.006(3) C11 0.040(5) 0.046(4) 0.024(3) 0.005(3) 0.009(3) -0.001(3) C12 0.036(4) 0.029(3) 0.048(4) 0.005(3) 0.006(3) 0.007(3) C13 0.018(3) 0.033(3) 0.023(3) 0.014(3) -0.002(3) -0.011(3) C14 0.020(3) 0.034(3) 0.021(3) 0.019(3) 0.006(3) -0.002(3) C15 0.026(4) 0.034(3) 0.032(3) 0.010(3) 0.006(3) 0.009(3) C16 0.013(4) 0.045(4) 0.045(4) 0.014(3) 0.004(3) -0.008(3) C17 0.026(4) 0.043(4) 0.031(4) 0.001(3) 0.001(3) -0.011(3) C18 0.036(4) 0.034(4) 0.032(4) 0.001(3) 0.007(3) -0.003(3) C19 0.022(3) 0.024(3) 0.032(3) 0.008(3) 0.005(3) 0.006(2) C20 0.029(4) 0.044(4) 0.033(4) 0.015(3) 0.012(3) 0.011(3) C21 0.020(3) 0.025(3) 0.027(3) 0.010(2) 0.007(3) 0.004(3) C22 0.018(3) 0.028(3) 0.029(3) 0.015(3) 0.000(3) 0.003(3) C23 0.025(4) 0.028(3) 0.026(3) 0.011(3) 0.009(3) 0.009(3) C24 0.023(3) 0.030(3) 0.031(3) 0.017(3) 0.011(3) 0.006(3) C25 0.014(3) 0.030(3) 0.031(3) 0.011(3) -0.002(3) -0.002(3) C26 0.026(4) 0.028(3) 0.027(3) 0.011(3) 0.011(3) 0.012(3) C27 0.024(4) 0.031(3) 0.032(3) 0.015(3) 0.004(3) 0.001(3) C28 0.029(4) 0.031(3) 0.024(3) 0.009(3) -0.001(3) 0.004(3) C29 0.041(4) 0.029(3) 0.035(4) 0.016(3) -0.006(3) -0.009(3) C30 0.041(4) 0.036(4) 0.025(3) 0.014(3) -0.005(3) -0.007(3) C31 0.030(4) 0.033(3) 0.019(3) 0.011(3) 0.003(3) -0.001(3) C32 0.032(4) 0.031(3) 0.033(3) 0.015(3) 0.004(3) 0.007(3) C33 0.024(4) 0.036(3) 0.031(3) 0.010(3) 0.008(3) 0.006(3) C34 0.027(4) 0.034(3) 0.025(3) 0.013(3) -0.003(3) -0.010(3) C35 0.026(4) 0.025(3) 0.025(3) 0.011(3) -0.004(3) -0.004(3) C36 0.025(3) 0.023(3) 0.025(3) 0.006(2) 0.001(3) -0.001(3) P1 0.0283(11) 0.0409(10) 0.0466(11) -0.0052(8) -0.0040(9) 0.0024(8) F1 0.086(4) 0.045(2) 0.123(4) 0.032(3) 0.036(3) 0.026(2) F2 0.031(3) 0.114(4) 0.179(6) -0.046(4) 0.020(3) -0.004(3) F3 0.199(8) 0.311(10) 0.043(3) 0.025(5) -0.014(4) 0.060(7) F4 0.076(4) 0.042(3) 0.270(8) -0.039(4) 0.068(5) -0.014(2) F5 0.133(5) 0.129(4) 0.085(4) 0.060(3) -0.001(3) -0.014(4) F6 0.042(3) 0.054(3) 0.121(4) 0.004(2) 0.019(3) -0.002(2) P2 0.0303(11) 0.0342(9) 0.0382(10) -0.0021(8) 0.0030(8) 0.0017(8) F7 0.074(9) 0.143(14) 0.062(7) -0.024(8) 0.031(7) -0.060(9) F8 0.015(5) 0.080(6) 0.052(7) -0.039(5) 0.020(5) -0.009(4) F9 0.072(9) 0.051(5) 0.044(7) -0.004(5) 0.014(6) 0.019(5) F10 0.174(16) 0.155(13) 0.079(8) 0.083(9) 0.078(10) 0.123(13) F11 0.097(12) 0.076(7) 0.123(9) 0.048(7) 0.051(9) 0.055(7) F12 0.074(8) 0.073(9) 0.074(7) -0.010(6) 0.023(6) -0.031(6) F7' 0.063(9) 0.126(10) 0.045(8) -0.012(7) 0.006(7) -0.042(8) F8' 0.018(7) 0.151(14) 0.088(10) -0.079(9) -0.032(6) 0.030(8) F9' 0.061(7) 0.094(9) 0.032(6) -0.002(5) -0.005(5) 0.046(7) F10' 0.21(2) 0.067(9) 0.142(12) 0.027(9) 0.037(13) -0.068(12) F11' 0.136(15) 0.065(8) 0.103(10) 0.052(7) -0.056(9) -0.048(7) F12' 0.070(9) 0.066(7) 0.029(7) -0.010(5) -0.013(6) -0.010(6) N5 0.066(6) 0.106(6) 0.101(6) 0.067(5) -0.031(5) -0.033(5) C37 0.061(6) 0.052(4) 0.044(4) 0.024(4) -0.002(4) -0.007(4) C38 0.050(6) 0.128(9) 0.076(6) 0.042(7) 0.003(5) -0.015(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 Ru1 N1 2.089(4) . ? Ru1 As3 2.4155(7) . ? Ru1 As4 2.4184(7) . ? Ru1 Cl1 2.4207(12) . ? Ru1 As1 2.4213(7) . ? Ru1 As2 2.4233(7) . ? As1 C1 1.935(5) . ? As1 C2 1.939(5) . ? As1 C3 1.945(6) . ? As2 C9 1.937(5) . ? As2 C10 1.947(5) . ? As2 C4 1.949(5) . ? As3 C11 1.939(5) . ? As3 C12 1.942(5) . ? As3 C13 1.955(5) . ? As4 C19 1.942(4) . ? As4 C20 1.943(5) . ? As4 C14 1.958(6) . ? O1 N3 1.221(5) . ? O2 N3 1.237(6) . ? O3 N4 1.223(5) . ? O4 N4 1.210(5) . ? N1 C25 1.352(7) . ? N1 C21 1.357(6) . ? N2 C28 1.338(7) . ? N2 C29 1.347(7) . ? N2 C31 1.447(6) . ? N3 C34 1.471(7) . ? N4 C36 1.476(7) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.390(7) . ? C3 C8 1.394(7) . ? C4 C5 1.400(8) . ? C5 C6 1.378(8) . ? C5 H5 0.9500 . ? C6 C7 1.371(7) . ? C6 H6 0.9500 . ? C7 C8 1.363(8) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.386(7) . ? C13 C18 1.397(8) . ? C14 C15 1.390(7) . ? C15 C16 1.387(8) . ? C15 H15 0.9500 . ? C16 C17 1.381(7) . ? C16 H16 0.9500 . ? C17 C18 1.378(8) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 H19D 0.9800 . ? C19 H19E 0.9800 . ? C19 H19F 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.377(6) . ? C21 H21 0.9500 . ? C22 C23 1.387(7) . ? C22 H22 0.9500 . ? C23 C24 1.385(7) . ? C23 C26 1.485(7) . ? C24 C25 1.382(7) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C30 1.389(8) . ? C26 C27 1.399(7) . ? C27 C28 1.366(7) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.359(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.373(7) . ? C31 C36 1.390(6) . ? C32 C33 1.373(7) . ? C32 H32 0.9500 . ? C33 C34 1.361(7) . ? C33 H33 0.9500 . ? C34 C35 1.384(7) . ? C35 C36 1.367(7) . ? C35 H35 0.9500 . ? P1 F3 1.538(5) . ? P1 F4 1.553(4) . ? P1 F5 1.559(5) . ? P1 F2 1.562(5) . ? P1 F1 1.579(4) . ? P1 F6 1.579(4) . ? P2 F12' 1.578(4) . ? P2 F8' 1.583(4) . ? P2 F12 1.5867 . ? P2 F11' 1.589(4) . ? P2 F8 1.5895 . ? P2 F11 1.5926 . ? P2 F10 1.5931 . ? P2 F10' 1.597(4) . ? P2 F7 1.6005 . ? P2 F9 1.6046 . ? P2 F7' 1.610(4) . ? P2 F9' 1.611(4) . ? F7 F11' 1.091(8) . ? F7 F9' 1.426(7) . ? F10 F9' 0.987(8) . ? F10 F10' 1.479(9) . ? F11 F8' 1.011(9) . ? F11 F11' 1.487(9) . ? F12 F10' 1.067(9) . ? F12 F8' 1.428(9) . ? N5 C37 1.117(9) . ? C37 C38 1.453(12) . ? C38 H38A 0.980(8) . ? C38 H38B 0.979(8) . ? C38 H38C 0.982(8) . ? 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 N1 Ru1 As3 91.63(12) . . ? N1 Ru1 As4 92.44(11) . . ? As3 Ru1 As4 85.45(2) . . ? N1 Ru1 Cl1 179.45(11) . . ? As3 Ru1 Cl1 88.76(4) . . ? As4 Ru1 Cl1 87.19(3) . . ? N1 Ru1 As1 93.59(11) . . ? As3 Ru1 As1 93.97(2) . . ? As4 Ru1 As1 173.96(2) . . ? Cl1 Ru1 As1 86.78(4) . . ? N1 Ru1 As2 94.01(12) . . ? As3 Ru1 As2 174.35(2) . . ? As4 Ru1 As2 94.68(2) . . ? Cl1 Ru1 As2 85.60(4) . . ? As1 Ru1 As2 85.30(2) . . ? C1 As1 C2 100.6(2) . . ? C1 As1 C3 102.1(2) . . ? C2 As1 C3 102.5(2) . . ? C1 As1 Ru1 118.76(18) . . ? C2 As1 Ru1 121.88(19) . . ? C3 As1 Ru1 108.30(16) . . ? C9 As2 C10 100.2(3) . . ? C9 As2 C4 102.1(2) . . ? C10 As2 C4 102.3(2) . . ? C9 As2 Ru1 120.69(19) . . ? C10 As2 Ru1 120.59(18) . . ? C4 As2 Ru1 108.23(16) . . ? C11 As3 C12 101.4(3) . . ? C11 As3 C13 100.4(2) . . ? C12 As3 C13 104.3(2) . . ? C11 As3 Ru1 119.0(2) . . ? C12 As3 Ru1 121.02(19) . . ? C13 As3 Ru1 108.04(16) . . ? C19 As4 C20 98.9(2) . . ? C19 As4 C14 106.0(2) . . ? C20 As4 C14 100.9(2) . . ? C19 As4 Ru1 119.55(17) . . ? C20 As4 Ru1 121.15(17) . . ? C14 As4 Ru1 108.10(15) . . ? C25 N1 C21 116.0(4) . . ? C25 N1 Ru1 121.6(3) . . ? C21 N1 Ru1 122.4(4) . . ? C28 N2 C29 120.8(4) . . ? C28 N2 C31 121.0(5) . . ? C29 N2 C31 118.1(5) . . ? O1 N3 O2 124.7(4) . . ? O1 N3 C34 118.1(5) . . ? O2 N3 C34 117.2(4) . . ? O4 N4 O3 123.9(4) . . ? O4 N4 C36 119.0(4) . . ? O3 N4 C36 117.1(4) . . ? As1 C1 H1A 109.5 . . ? As1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? As1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? As1 C2 H2A 109.5 . . ? As1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? As1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 C8 119.2(5) . . ? C4 C3 As1 119.2(4) . . ? C8 C3 As1 121.6(4) . . ? C3 C4 C5 119.4(5) . . ? C3 C4 As2 118.9(4) . . ? C5 C4 As2 121.7(4) . . ? C6 C5 C4 120.0(5) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C7 C6 C5 120.3(6) . . ? C7 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C8 C7 C6 120.4(6) . . ? C8 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C7 C8 C3 120.8(5) . . ? C7 C8 H8 119.6 . . ? C3 C8 H8 119.6 . . ? As2 C9 H9A 109.5 . . ? As2 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? As2 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? As2 C10 H10A 109.5 . . ? As2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? As2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? As3 C11 H11A 109.5 . . ? As3 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? As3 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? As3 C12 H12A 109.5 . . ? As3 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? As3 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C18 119.2(5) . . ? C14 C13 As3 118.7(4) . . ? C18 C13 As3 122.0(4) . . ? C13 C14 C15 119.2(5) . . ? C13 C14 As4 118.6(4) . . ? C15 C14 As4 122.0(4) . . ? C16 C15 C14 121.2(5) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C17 C16 C15 119.3(6) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C18 C17 C16 120.0(6) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C13 120.9(5) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? As4 C19 H19A 109.5 . . ? As4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? As4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? As4 C19 H19D 109.5 . . ? H19A C19 H19D 141.1 . . ? H19B C19 H19D 56.3 . . ? H19C C19 H19D 56.3 . . ? As4 C19 H19E 109.5 . . ? H19A C19 H19E 56.3 . . ? H19B C19 H19E 141.1 . . ? H19C C19 H19E 56.3 . . ? H19D C19 H19E 109.5 . . ? As4 C19 H19F 109.5 . . ? H19A C19 H19F 56.3 . . ? H19B C19 H19F 56.3 . . ? H19C C19 H19F 141.1 . . ? H19D C19 H19F 109.5 . . ? H19E C19 H19F 109.5 . . ? As4 C20 H20A 109.5 . . ? As4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? As4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N1 C21 C22 123.2(5) . . ? N1 C21 H21 118.4 . . ? C22 C21 H21 118.4 . . ? C21 C22 C23 120.5(5) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C24 C23 C22 116.6(5) . . ? C24 C23 C26 120.5(5) . . ? C22 C23 C26 122.9(5) . . ? C25 C24 C23 120.3(5) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? N1 C25 C24 123.3(5) . . ? N1 C25 H25 118.3 . . ? C24 C25 H25 118.3 . . ? C30 C26 C27 117.6(5) . . ? C30 C26 C23 120.9(5) . . ? C27 C26 C23 121.5(5) . . ? C28 C27 C26 119.3(5) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? N2 C28 C27 121.3(5) . . ? N2 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? N2 C29 C30 120.0(5) . . ? N2 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C26 120.9(6) . . ? C29 C30 H30 119.6 . . ? C26 C30 H30 119.6 . . ? C32 C31 C36 120.5(5) . . ? C32 C31 N2 116.3(4) . . ? C36 C31 N2 123.3(5) . . ? C33 C32 C31 119.1(5) . . ? C33 C32 H32 120.5 . . ? C31 C32 H32 120.5 . . ? C34 C33 C32 120.3(5) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 121.4(5) . . ? C33 C34 N3 120.2(5) . . ? C35 C34 N3 118.4(4) . . ? C36 C35 C34 118.4(5) . . ? C36 C35 H35 120.8 . . ? C34 C35 H35 120.8 . . ? C35 C36 C31 120.3(5) . . ? C35 C36 N4 117.8(4) . . ? C31 C36 N4 122.0(4) . . ? F3 P1 F4 89.8(4) . . ? F3 P1 F5 178.3(4) . . ? F4 P1 F5 91.7(4) . . ? F3 P1 F2 92.0(4) . . ? F4 P1 F2 89.9(3) . . ? F5 P1 F2 88.8(3) . . ? F3 P1 F1 90.2(4) . . ? F4 P1 F1 179.2(3) . . ? F5 P1 F1 88.3(3) . . ? F2 P1 F1 90.9(3) . . ? F3 P1 F6 90.4(4) . . ? F4 P1 F6 89.8(2) . . ? F5 P1 F6 88.9(3) . . ? F2 P1 F6 177.7(3) . . ? F1 P1 F6 89.4(2) . . ? F12' P2 F8' 90.81(19) . . ? F12' P2 F12 103.1(5) . . ? F8' P2 F12 53.6(3) . . ? F12' P2 F11' 91.2(2) . . ? F8' P2 F11' 90.9(2) . . ? F12 P2 F11' 141.2(3) . . ? F12' P2 F8 164.2(5) . . ? F8' P2 F8 90.4(5) . . ? F12 P2 F8 90.2 . . ? F11' P2 F8 73.0(6) . . ? F12' P2 F11 80.9(5) . . ? F8' P2 F11 37.1(3) . . ? F12 P2 F11 90.7 . . ? F11' P2 F11 55.8(3) . . ? F8 P2 F11 90.6 . . ? F12' P2 F10 98.2(5) . . ? F8' P2 F10 144.1(3) . . ? F12 P2 F10 90.5 . . ? F11' P2 F10 123.3(3) . . ? F8 P2 F10 90.1 . . ? F11 P2 F10 178.7 . . ? F12' P2 F10' 90.69(18) . . ? F8' P2 F10' 90.1(2) . . ? F12 P2 F10' 39.2(3) . . ? F11' P2 F10' 177.8(3) . . ? F8 P2 F10' 105.1(6) . . ? F11 P2 F10' 125.7(4) . . ? F10 P2 F10' 55.2(4) . . ? F12' P2 F7 76.3(5) . . ? F8' P2 F7 127.4(3) . . ? F12 P2 F7 178.8 . . ? F11' P2 F7 40.0(3) . . ? F8 P2 F7 90.5 . . ? F11 P2 F7 90.3 . . ? F10 P2 F7 88.5 . . ? F10' P2 F7 139.7(3) . . ? F12' P2 F9 15.3(5) . . ? F8' P2 F9 89.4(5) . . ? F12 P2 F9 90.1 . . ? F11' P2 F9 106.4(6) . . ? F8 P2 F9 179.4 . . ? F11 P2 F9 89.0 . . ? F10 P2 F9 90.4 . . ? F10' P2 F9 75.4(6) . . ? F7 P2 F9 89.2 . . ? F12' P2 F7' 178.3(3) . . ? F8' P2 F7' 90.42(18) . . ? F12 P2 F7' 76.6(5) . . ? F11' P2 F7' 90.05(18) . . ? F8 P2 F7' 17.0(6) . . ? F11 P2 F7' 100.8(6) . . ? F10 P2 F7' 80.1(6) . . ? F10' P2 F7' 88.1(2) . . ? F7 P2 F7' 103.9(5) . . ? F9 P2 F7' 163.5(6) . . ? F12' P2 F9' 90.17(18) . . ? F8' P2 F9' 179.0(3) . . ? F12 P2 F9' 126.3(3) . . ? F11' P2 F9' 88.8(2) . . ? F8 P2 F9' 88.6(4) . . ? F11 P2 F9' 142.9(3) . . ? F10 P2 F9' 35.9(3) . . ? F10' P2 F9' 90.04(19) . . ? F7 P2 F9' 52.7(3) . . ? F9 P2 F9' 91.6(4) . . ? F7' P2 F9' 88.61(18) . . ? F11' F7 F9' 125.2(6) . . ? F11' F7 P2 69.4(3) . . ? F9' F7 P2 64.0(2) . . ? F9' F10 F10' 132.9(5) . . ? F9' F10 P2 73.1(2) . . ? F10' F10 P2 62.5(2) . . ? F8' F11 F11' 128.6(7) . . ? F8' F11 P2 70.9(3) . . ? F11' F11 P2 62.0(2) . . ? F10' F12 F8' 128.3(6) . . ? F10' F12 P2 71.0(2) . . ? F8' F12 P2 63.1(2) . . ? F11 F8' F12 135.3(3) . . ? F11 F8' P2 72.0(2) . . ? F12 F8' P2 63.4(2) . . ? F10 F9' F7 134.2(3) . . ? F10 F9' P2 71.1(3) . . ? F7 F9' P2 63.25(18) . . ? F12 F10' F10 124.2(7) . . ? F12 F10' P2 69.9(3) . . ? F10 F10' P2 62.2(2) . . ? F7 F11' F11 122.0(7) . . ? F7 F11' P2 70.6(2) . . ? F11 F11' P2 62.3(2) . . ? N5 C37 C38 174.0(9) . . ? C37 C38 H38A 116(3) . . ? C37 C38 H38B 116(3) . . ? H38A C38 H38B 103(4) . . ? C37 C38 H38C 116(3) . . ? H38A C38 H38C 102(4) . . ? H38B C38 H38C 102(4) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.135 _refine_diff_density_min -0.871 _refine_diff_density_rms 0.131 data_6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H43 As4 Cl F12 N4 P2 Ru' _chemical_formula_weight 1233.86 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' 'F' 'F' 0.0171 0.0103 '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' 'As' 'As' 0.0499 2.0058 '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 20.2099(8) _cell_length_b 9.1355(5) _cell_length_c 25.8443(12) _cell_angle_alpha 90.00 _cell_angle_beta 110.886(3) _cell_angle_gamma 90.00 _cell_volume 4458.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7870 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 25.03 _exptl_crystal_description plate _exptl_crystal_colour blue _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.838 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2424 _exptl_absorpt_coefficient_mu 3.511 _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_min 0.4189 _exptl_absorpt_correction_T_max 0.9657 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR591 Rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius Kappa CCD area detector' _diffrn_measurement_method ' Phi and Omega scans to fill Ewald sphere' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'not applicable' _diffrn_standards_interval_count 'not applicable' _diffrn_standards_interval_time 'not applicable' _diffrn_standards_decay_% 'not applicable' _diffrn_reflns_number 26158 _diffrn_reflns_av_R_equivalents 0.1415 _diffrn_reflns_av_sigmaI/netI 0.1614 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.03 _reflns_number_total 7870 _reflns_number_gt 4505 _reflns_threshold_expression >2sigma(I) _computing_data_collection COLLECT _computing_cell_refinement DENZO _computing_data_reduction DENZO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics cameron _computing_publication_material WinGX _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^)+(0.0511P)^2^+400.6593P] 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 SHELXL _refine_ls_extinction_coef 0.0010(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7870 _refine_ls_number_parameters 535 _refine_ls_number_restraints 252 _refine_ls_R_factor_all 0.1885 _refine_ls_R_factor_gt 0.1238 _refine_ls_wR_factor_ref 0.3401 _refine_ls_wR_factor_gt 0.3157 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.003 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 -0.31714(9) 0.0616(2) -0.12483(7) 0.0243(5) Uani 1 1 d . . . As4 As -0.21144(12) -0.0783(3) -0.07667(10) 0.0304(6) Uani 1 1 d . . . As1 As -0.38991(12) -0.0614(3) -0.08076(9) 0.0275(6) Uani 1 1 d . . . As3 As -0.25012(12) 0.1543(3) -0.17899(10) 0.0294(6) Uani 1 1 d . . . As2 As -0.42588(12) 0.1837(3) -0.17898(10) 0.0282(6) Uani 1 1 d . . . Cl1 Cl -0.3551(3) -0.1323(6) -0.1928(2) 0.0361(14) Uani 1 1 d . . . P1 P 0.8324(4) 0.1425(8) 0.1553(3) 0.0396(16) Uani 1 1 d . . . P3 P -0.5000 0.5000 0.0000 0.044(2) Uani 1 2 d S . . P2 P 1.0000 0.0000 0.5000 0.044(2) Uani 1 2 d S . . F11 F -0.5454(10) 0.630(2) -0.0354(10) 0.097(8) Uani 1 1 d . . . C29 C -0.2270(15) 0.649(3) 0.1474(12) 0.053(8) Uani 1 1 d U . . H29 H -0.2578 0.6859 0.1647 0.063 Uiso 1 1 calc R . . F2 F 0.7593(9) 0.196(2) 0.1153(8) 0.085(6) Uani 1 1 d . . . F3 F 0.8688(9) 0.2001(17) 0.1139(7) 0.057(4) Uani 1 1 d . . . F7 F 0.9341(8) 0.050(2) 0.4483(6) 0.057(5) Uani 1 1 d . . . F10 F -0.5204(11) 0.549(3) 0.0503(9) 0.098(7) Uani 1 1 d . . . F1 F 0.7971(9) 0.089(2) 0.1970(8) 0.082(6) Uani 1 1 d . . . F8 F 0.9794(7) 0.1148(17) 0.5390(6) 0.050(4) Uani 1 1 d . . . N3 N -0.0560(13) 0.781(2) 0.2402(8) 0.045(6) Uani 1 1 d U . . F9 F 1.0468(8) 0.1238(19) 0.4851(7) 0.058(4) Uani 1 1 d . . . F5 F 0.8452(12) 0.3012(18) 0.1818(8) 0.078(6) Uani 1 1 d . . . F12 F -0.4307(8) 0.5994(19) 0.0204(7) 0.060(5) Uani 1 1 d . . . N2 N -0.1559(11) 0.673(2) 0.1702(8) 0.035(5) Uani 1 1 d U . . F4 F 0.9048(9) 0.097(2) 0.1986(8) 0.086(7) Uani 1 1 d . . . C19 C -0.2182(18) -0.293(3) -0.0872(13) 0.060(8) Uani 1 1 d U . . H19A H -0.2457 -0.3150 -0.1261 0.090 Uiso 1 1 calc R . . H19B H -0.2418 -0.3353 -0.0636 0.090 Uiso 1 1 calc R . . H19C H -0.1706 -0.3342 -0.0772 0.090 Uiso 1 1 calc R . . C2 C -0.3837(13) -0.024(3) -0.0041(10) 0.046(7) Uani 1 1 d U . . H2A H -0.4023 0.0743 -0.0017 0.069 Uiso 1 1 calc R . . H2B H -0.3341 -0.0293 0.0208 0.069 Uiso 1 1 calc R . . H2C H -0.4116 -0.0969 0.0069 0.069 Uiso 1 1 calc R . . F6 F 0.8235(15) -0.016(2) 0.1297(8) 0.107(9) Uani 1 1 d . . . C18 C -0.1359(11) -0.030(3) -0.1028(11) 0.038(6) Uani 1 1 d U . . C20 C -0.1639(15) -0.064(3) 0.0023(11) 0.052(7) Uani 1 1 d U . . H20A H -0.1265 -0.1379 0.0147 0.078 Uiso 1 1 calc R . . H20B H -0.1981 -0.0797 0.0208 0.078 Uiso 1 1 calc R . . H20C H -0.1429 0.0339 0.0117 0.078 Uiso 1 1 calc R . . C3 C -0.4888(11) -0.007(3) -0.1236(9) 0.032(6) Uani 1 1 d U . . C8 C -0.5056(12) 0.096(3) -0.1658(10) 0.038(6) Uani 1 1 d U . . C10 C -0.4531(11) 0.192(3) -0.2592(9) 0.033(6) Uani 1 1 d U . . H10A H -0.4373 0.1025 -0.2723 0.050 Uiso 1 1 calc R . . H10B H -0.4309 0.2771 -0.2694 0.050 Uiso 1 1 calc R . . H10C H -0.5047 0.2001 -0.2763 0.050 Uiso 1 1 calc R . . C22 C -0.1926(12) 0.376(3) -0.0028(9) 0.033(6) Uani 1 1 d U . . H22 H -0.1444 0.4055 0.0094 0.040 Uiso 1 1 calc R . . C23 C -0.2370(11) 0.431(2) 0.0228(9) 0.025(5) Uani 1 1 d U . . C11 C -0.2787(14) 0.109(3) -0.2569(10) 0.048(7) Uani 1 1 d U . . H11A H -0.3222 0.1630 -0.2774 0.072 Uiso 1 1 calc R . . H11B H -0.2873 0.0040 -0.2625 0.072 Uiso 1 1 calc R . . H11C H -0.2411 0.1385 -0.2705 0.072 Uiso 1 1 calc R . . C27 C -0.1393(11) 0.560(3) 0.0954(10) 0.037(6) Uani 1 1 d U . . H27 H -0.1088 0.5287 0.0769 0.045 Uiso 1 1 calc R . . C7 C -0.5762(13) 0.126(3) -0.1963(11) 0.043(6) Uani 1 1 d U . . H7 H -0.5889 0.1944 -0.2259 0.051 Uiso 1 1 calc R . . C6 C -0.6265(12) 0.054(4) -0.1828(12) 0.056(8) Uani 1 1 d U . . H6 H -0.6746 0.0728 -0.2049 0.067 Uiso 1 1 calc R . . C31 C -0.1221(16) 0.750(3) 0.2261(11) 0.043(7) Uani 1 1 d U . . C24 C -0.3067(12) 0.386(3) 0.0010(10) 0.033(6) Uani 1 1 d U . . H24 H -0.3401 0.4259 0.0154 0.040 Uiso 1 1 calc R . . C33 C -0.0709(17) 0.861(3) 0.3212(12) 0.052(7) Uani 1 1 d U . . H33 H -0.0502 0.9006 0.3575 0.062 Uiso 1 1 calc R . . C25 C -0.3291(12) 0.284(3) -0.0416(10) 0.038(6) Uani 1 1 d U . . H25 H -0.3768 0.2519 -0.0540 0.046 Uiso 1 1 calc R . . C13 C -0.1521(11) 0.072(3) -0.1480(13) 0.045(7) Uani 1 1 d U . . C30 C -0.2531(16) 0.572(3) 0.0997(12) 0.059(8) Uani 1 1 d U . . H30 H -0.3021 0.5484 0.0850 0.070 Uiso 1 1 calc R . . C28 C -0.1110(15) 0.637(3) 0.1438(10) 0.043(7) Uani 1 1 d U . . H28 H -0.0624 0.6630 0.1582 0.052 Uiso 1 1 calc R . . C4 C -0.5449(13) -0.076(3) -0.1110(11) 0.045(7) Uani 1 1 d U . . H4 H -0.5342 -0.1461 -0.0821 0.053 Uiso 1 1 calc R . . C26 C -0.2101(12) 0.527(3) 0.0723(10) 0.033(6) Uani 1 1 d U . . C16 C -0.0202(13) -0.049(3) -0.1044(13) 0.047(7) Uani 1 1 d U . . H16 H 0.0260 -0.0893 -0.0890 0.057 Uiso 1 1 calc R . . N1 N -0.2859(9) 0.230(2) -0.0659(7) 0.027(4) Uani 1 1 d U . . C12 C -0.2334(14) 0.362(3) -0.1825(11) 0.044(6) Uani 1 1 d U . . H12A H -0.2225 0.3829 -0.2158 0.065 Uiso 1 1 calc R . . H12B H -0.1934 0.3912 -0.1496 0.065 Uiso 1 1 calc R . . H12C H -0.2759 0.4159 -0.1840 0.065 Uiso 1 1 calc R . . N4 N -0.1710(12) 0.765(2) 0.2496(9) 0.047(6) Uani 1 1 d U . . C5 C -0.6143(14) -0.041(3) -0.1408(11) 0.051(8) Uani 1 1 d U . . H5 H -0.6521 -0.0817 -0.1319 0.061 Uiso 1 1 calc R . . C34 C -0.1410(16) 0.831(3) 0.3011(11) 0.051(7) Uani 1 1 d U . . H34 H -0.1696 0.8540 0.3222 0.062 Uiso 1 1 calc R . . C21 C -0.2195(12) 0.277(3) -0.0469(10) 0.034(6) Uani 1 1 d U . . H21 H -0.1882 0.2410 -0.0641 0.041 Uiso 1 1 calc R . . C17 C -0.0691(13) -0.080(3) -0.0821(10) 0.041(6) Uani 1 1 d U . . H17 H -0.0559 -0.1414 -0.0502 0.050 Uiso 1 1 calc R . . C32 C -0.0300(17) 0.837(3) 0.2910(12) 0.067(10) Uani 1 1 d U . . H32 H 0.0189 0.8607 0.3063 0.081 Uiso 1 1 calc R . . C15 C -0.0379(16) 0.047(3) -0.1519(15) 0.062(9) Uani 1 1 d U . . H15 H -0.0039 0.0661 -0.1687 0.074 Uiso 1 1 calc R . . C1 C -0.3928(15) -0.272(3) -0.0848(12) 0.053(8) Uani 1 1 d U . . H1A H -0.4400 -0.3067 -0.0879 0.079 Uiso 1 1 calc R . . H1B H -0.3574 -0.3132 -0.0512 0.079 Uiso 1 1 calc R . . H1C H -0.3824 -0.3045 -0.1173 0.079 Uiso 1 1 calc R . . C14 C -0.1014(14) 0.109(3) -0.1720(11) 0.047(7) Uani 1 1 d U . . H14 H -0.1126 0.1767 -0.2018 0.056 Uiso 1 1 calc R . . C9 C -0.4415(16) 0.388(3) -0.1676(12) 0.055(8) Uani 1 1 d U . . H9A H -0.4876 0.4187 -0.1941 0.083 Uiso 1 1 calc R . . H9B H -0.4041 0.4474 -0.1731 0.083 Uiso 1 1 calc R . . H9C H -0.4407 0.4024 -0.1298 0.083 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 0.0230(9) 0.0232(9) 0.0258(9) -0.0001(8) 0.0077(7) -0.0013(8) As4 0.0289(13) 0.0288(13) 0.0347(13) 0.0009(11) 0.0127(11) 0.0061(11) As1 0.0287(12) 0.0264(12) 0.0290(13) 0.0028(11) 0.0121(10) -0.0013(10) As3 0.0288(13) 0.0307(13) 0.0317(13) 0.0000(11) 0.0142(10) -0.0051(11) As2 0.0241(12) 0.0279(13) 0.0306(13) 0.0032(10) 0.0072(10) -0.0016(10) Cl1 0.044(3) 0.029(3) 0.035(3) -0.010(3) 0.015(3) -0.006(3) P1 0.041(4) 0.043(4) 0.039(4) 0.007(3) 0.020(3) 0.003(3) P3 0.035(5) 0.042(6) 0.057(6) 0.021(5) 0.019(5) 0.006(5) P2 0.038(5) 0.061(7) 0.039(5) -0.018(5) 0.022(4) -0.015(5) F11 0.063(12) 0.084(15) 0.15(2) 0.066(14) 0.041(13) 0.025(11) C29 0.049(16) 0.047(17) 0.053(17) -0.015(14) 0.007(13) 0.001(14) F2 0.046(10) 0.097(15) 0.092(14) 0.037(12) 0.002(10) -0.008(10) F3 0.078(12) 0.051(10) 0.063(11) -0.006(8) 0.050(9) 0.005(9) F7 0.045(9) 0.093(13) 0.032(8) -0.004(9) 0.012(7) 0.001(9) F10 0.088(15) 0.122(19) 0.104(16) -0.039(14) 0.059(13) -0.052(14) F1 0.063(11) 0.117(17) 0.081(13) 0.051(12) 0.045(10) -0.003(11) F8 0.030(8) 0.060(10) 0.060(10) -0.023(8) 0.016(7) -0.005(7) N3 0.065(15) 0.037(12) 0.027(11) -0.018(10) 0.010(11) 0.004(11) F9 0.038(8) 0.070(11) 0.079(12) -0.012(9) 0.036(8) -0.019(8) F5 0.142(18) 0.039(10) 0.071(12) -0.004(9) 0.062(13) -0.008(11) F12 0.039(9) 0.074(12) 0.079(12) 0.000(10) 0.038(8) -0.009(8) N2 0.042(12) 0.020(10) 0.044(12) 0.007(9) 0.017(10) 0.002(9) F4 0.044(10) 0.115(17) 0.094(14) 0.062(13) 0.019(10) 0.018(10) C19 0.09(2) 0.024(14) 0.069(19) 0.003(14) 0.026(17) -0.009(14) C2 0.036(14) 0.057(17) 0.047(15) 0.002(13) 0.019(12) -0.001(13) F6 0.21(3) 0.057(12) 0.071(13) -0.009(11) 0.075(16) -0.043(15) C18 0.017(10) 0.045(13) 0.050(12) -0.023(11) 0.011(9) -0.011(9) C20 0.048(16) 0.055(17) 0.049(16) -0.001(14) 0.011(13) 0.016(14) C3 0.026(11) 0.051(15) 0.017(11) -0.013(11) 0.003(9) -0.022(11) C8 0.024(12) 0.050(16) 0.045(14) -0.032(13) 0.018(11) -0.011(11) C10 0.017(11) 0.051(15) 0.028(12) 0.004(11) 0.004(9) 0.001(11) C22 0.025(11) 0.036(13) 0.037(13) -0.027(11) 0.011(10) -0.015(10) C23 0.024(11) 0.019(11) 0.035(12) -0.004(10) 0.013(10) -0.004(9) C11 0.050(16) 0.052(17) 0.037(14) -0.007(13) 0.007(12) -0.007(13) C27 0.016(11) 0.048(15) 0.051(15) -0.015(13) 0.016(10) -0.005(11) C7 0.039(14) 0.042(15) 0.049(15) 0.024(13) 0.018(12) 0.011(12) C6 0.014(11) 0.09(2) 0.061(17) 0.016(17) 0.016(12) 0.015(14) C31 0.061(17) 0.014(12) 0.054(16) -0.011(11) 0.022(14) -0.004(12) C24 0.024(11) 0.028(12) 0.047(14) -0.017(11) 0.013(11) -0.012(10) C33 0.072(15) 0.033(12) 0.046(13) -0.012(11) 0.013(12) 0.012(12) C25 0.018(11) 0.048(15) 0.044(14) -0.004(12) 0.006(10) -0.019(11) C13 0.011(10) 0.038(14) 0.09(2) -0.035(15) 0.027(12) -0.017(10) C30 0.055(17) 0.064(19) 0.051(17) -0.023(16) 0.013(14) -0.004(15) C28 0.060(13) 0.044(12) 0.042(12) -0.018(10) 0.037(11) -0.002(11) C4 0.040(14) 0.051(16) 0.047(15) 0.002(13) 0.021(12) -0.012(13) C26 0.031(12) 0.034(13) 0.039(13) -0.006(11) 0.018(11) -0.008(10) C16 0.030(13) 0.033(14) 0.08(2) -0.021(14) 0.025(14) 0.001(11) N1 0.016(9) 0.031(10) 0.029(10) -0.002(9) 0.001(8) 0.002(8) C12 0.050(15) 0.043(15) 0.042(14) 0.004(12) 0.022(12) -0.006(13) N4 0.066(12) 0.036(11) 0.042(11) -0.008(9) 0.023(10) 0.020(10) C5 0.037(14) 0.08(2) 0.050(16) -0.003(15) 0.032(13) -0.013(14) C34 0.067(19) 0.056(17) 0.041(15) 0.004(14) 0.032(14) 0.012(15) C21 0.027(12) 0.032(13) 0.037(13) -0.008(11) 0.004(10) 0.005(10) C17 0.043(15) 0.033(14) 0.036(13) -0.009(12) 0.000(12) -0.004(12) C32 0.062(19) 0.057(19) 0.055(18) -0.018(16) -0.014(15) 0.027(16) C15 0.052(17) 0.059(19) 0.10(2) -0.032(18) 0.060(17) -0.022(15) C1 0.056(17) 0.037(15) 0.064(18) 0.016(14) 0.019(14) 0.003(13) C14 0.049(16) 0.060(18) 0.039(14) -0.008(13) 0.024(13) 0.009(14) C9 0.065(18) 0.025(14) 0.060(18) 0.024(13) 0.003(14) -0.005(13) _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 N1 2.097(18) . ? Ru1 As2 2.416(3) . ? Ru1 As4 2.419(3) . ? Ru1 Cl1 2.420(6) . ? Ru1 As3 2.421(3) . ? Ru1 As1 2.432(3) . ? As4 C20 1.93(3) . ? As4 C18 1.93(2) . ? As4 C19 1.98(3) . ? As1 C1 1.93(3) . ? As1 C3 1.97(2) . ? As1 C2 1.97(3) . ? As3 C11 1.93(2) . ? As3 C12 1.93(3) . ? As3 C13 2.00(2) . ? As2 C8 1.94(2) . ? As2 C9 1.94(3) . ? As2 C10 1.95(2) . ? P1 F4 1.548(17) . ? P1 F2 1.549(18) . ? P1 F1 1.568(16) . ? P1 F6 1.58(2) . ? P1 F5 1.585(18) . ? P1 F3 1.588(16) . ? P3 F10 1.56(2) 3_465 ? P3 F10 1.56(2) . ? P3 F11 1.578(18) . ? P3 F11 1.578(18) 3_465 ? P3 F12 1.593(15) 3_465 ? P3 F12 1.593(15) . ? P2 F7 1.580(14) . ? P2 F7 1.580(15) 3_756 ? P2 F9 1.607(15) 3_756 ? P2 F9 1.607(15) . ? P2 F8 1.608(14) 3_756 ? P2 F8 1.608(14) . ? C29 C30 1.35(4) . ? C29 N2 1.36(3) . ? N3 C31 1.29(3) . ? N3 C32 1.33(3) . ? N2 C28 1.36(3) . ? N2 C31 1.53(3) . ? C18 C17 1.35(3) . ? C18 C13 1.44(4) . ? C3 C8 1.39(4) . ? C3 C4 1.43(3) . ? C8 C7 1.39(3) . ? C22 C23 1.38(3) . ? C22 C21 1.41(3) . ? C23 C24 1.38(3) . ? C23 C26 1.49(3) . ? C27 C28 1.37(3) . ? C27 C26 1.37(3) . ? C7 C6 1.36(4) . ? C6 C5 1.34(4) . ? C31 N4 1.34(3) . ? C24 C25 1.39(3) . ? C33 C32 1.34(4) . ? C33 C34 1.35(4) . ? C25 N1 1.34(3) . ? C13 C14 1.41(4) . ? C30 C26 1.36(4) . ? C4 C5 1.38(4) . ? C16 C17 1.34(4) . ? C16 C15 1.45(4) . ? N1 C21 1.32(3) . ? N4 C34 1.39(3) . ? C15 C14 1.33(4) . ? 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 N1 Ru1 As2 93.3(5) . . ? N1 Ru1 As4 91.8(5) . . ? As2 Ru1 As4 174.83(12) . . ? N1 Ru1 Cl1 179.1(5) . . ? As2 Ru1 Cl1 85.97(17) . . ? As4 Ru1 Cl1 88.86(17) . . ? N1 Ru1 As3 94.4(5) . . ? As2 Ru1 As3 94.84(10) . . ? As4 Ru1 As3 84.77(10) . . ? Cl1 Ru1 As3 86.24(17) . . ? N1 Ru1 As1 94.3(5) . . ? As2 Ru1 As1 84.70(10) . . ? As4 Ru1 As1 94.91(10) . . ? Cl1 Ru1 As1 85.03(16) . . ? As3 Ru1 As1 171.27(11) . . ? C20 As4 C18 101.3(12) . . ? C20 As4 C19 101.5(13) . . ? C18 As4 C19 101.9(12) . . ? C20 As4 Ru1 121.6(8) . . ? C18 As4 Ru1 111.2(8) . . ? C19 As4 Ru1 116.6(10) . . ? C1 As1 C3 102.4(11) . . ? C1 As1 C2 102.7(12) . . ? C3 As1 C2 102.1(10) . . ? C1 As1 Ru1 116.6(9) . . ? C3 As1 Ru1 106.4(7) . . ? C2 As1 Ru1 123.9(8) . . ? C11 As3 C12 98.7(12) . . ? C11 As3 C13 102.9(12) . . ? C12 As3 C13 102.9(11) . . ? C11 As3 Ru1 120.5(8) . . ? C12 As3 Ru1 120.9(8) . . ? C13 As3 Ru1 108.4(9) . . ? C8 As2 C9 100.4(12) . . ? C8 As2 C10 105.5(10) . . ? C9 As2 C10 97.2(12) . . ? C8 As2 Ru1 110.5(8) . . ? C9 As2 Ru1 121.4(8) . . ? C10 As2 Ru1 119.2(7) . . ? F4 P1 F2 175.6(14) . . ? F4 P1 F1 87.9(10) . . ? F2 P1 F1 89.8(11) . . ? F4 P1 F6 89.6(14) . . ? F2 P1 F6 94.1(14) . . ? F1 P1 F6 89.4(12) . . ? F4 P1 F5 88.1(12) . . ? F2 P1 F5 88.3(12) . . ? F1 P1 F5 91.8(11) . . ? F6 P1 F5 177.3(14) . . ? F4 P1 F3 91.8(10) . . ? F2 P1 F3 90.4(10) . . ? F1 P1 F3 178.6(12) . . ? F6 P1 F3 91.9(10) . . ? F5 P1 F3 86.9(9) . . ? F10 P3 F10 180.0(12) 3_465 . ? F10 P3 F11 90.2(13) 3_465 . ? F10 P3 F11 89.8(13) . . ? F10 P3 F11 89.8(13) 3_465 3_465 ? F10 P3 F11 90.2(13) . 3_465 ? F11 P3 F11 180.0(17) . 3_465 ? F10 P3 F12 91.3(9) 3_465 3_465 ? F10 P3 F12 88.7(9) . 3_465 ? F11 P3 F12 88.6(10) . 3_465 ? F11 P3 F12 91.4(10) 3_465 3_465 ? F10 P3 F12 88.7(9) 3_465 . ? F10 P3 F12 91.3(9) . . ? F11 P3 F12 91.4(10) . . ? F11 P3 F12 88.6(10) 3_465 . ? F12 P3 F12 180(2) 3_465 . ? F7 P2 F7 180.0(9) . 3_756 ? F7 P2 F9 90.9(9) . 3_756 ? F7 P2 F9 89.1(9) 3_756 3_756 ? F7 P2 F9 89.1(9) . . ? F7 P2 F9 90.9(9) 3_756 . ? F9 P2 F9 180.0(11) 3_756 . ? F7 P2 F8 89.2(8) . 3_756 ? F7 P2 F8 90.8(8) 3_756 3_756 ? F9 P2 F8 89.9(8) 3_756 3_756 ? F9 P2 F8 90.1(8) . 3_756 ? F7 P2 F8 90.8(8) . . ? F7 P2 F8 89.2(8) 3_756 . ? F9 P2 F8 90.1(8) 3_756 . ? F9 P2 F8 89.9(8) . . ? F8 P2 F8 180.0(8) 3_756 . ? C30 C29 N2 119(3) . . ? C31 N3 C32 112(3) . . ? C28 N2 C29 122(2) . . ? C28 N2 C31 116(2) . . ? C29 N2 C31 122(2) . . ? C17 C18 C13 117(2) . . ? C17 C18 As4 126(2) . . ? C13 C18 As4 117.1(16) . . ? C8 C3 C4 119(2) . . ? C8 C3 As1 121.8(16) . . ? C4 C3 As1 119.3(19) . . ? C7 C8 C3 120(2) . . ? C7 C8 As2 125(2) . . ? C3 C8 As2 115.6(17) . . ? C23 C22 C21 119(2) . . ? C24 C23 C22 116(2) . . ? C24 C23 C26 122(2) . . ? C22 C23 C26 121.6(19) . . ? C28 C27 C26 123(2) . . ? C6 C7 C8 118(2) . . ? C5 C6 C7 126(2) . . ? N3 C31 N4 135(3) . . ? N3 C31 N2 116(2) . . ? N4 C31 N2 109(2) . . ? C23 C24 C25 121(2) . . ? C32 C33 C34 121(3) . . ? N1 C25 C24 123(2) . . ? C14 C13 C18 122(2) . . ? C14 C13 As3 120(2) . . ? C18 C13 As3 118.3(16) . . ? C29 C30 C26 121(3) . . ? N2 C28 C27 117(2) . . ? C5 C4 C3 120(3) . . ? C30 C26 C27 118(2) . . ? C30 C26 C23 121(2) . . ? C27 C26 C23 121(2) . . ? C17 C16 C15 120(2) . . ? C21 N1 C25 117(2) . . ? C21 N1 Ru1 120.6(16) . . ? C25 N1 Ru1 122.3(14) . . ? C31 N4 C34 110(2) . . ? C6 C5 C4 117(2) . . ? C33 C34 N4 120(3) . . ? N1 C21 C22 124(2) . . ? C16 C17 C18 123(3) . . ? N3 C32 C33 122(3) . . ? C14 C15 C16 120(3) . . ? C15 C14 C13 118(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 4.283 _refine_diff_density_min -1.218 _refine_diff_density_rms 0.276