# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1141 data_Ru6C(CO)16SH2 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jun 16 16:11:33 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1100.67 _chemical_formula_analytical ? _chemical_formula_sum 'C17 H2 O16 S Ru6 ' _chemical_formula_moiety 'C17 H2 O16 S Ru6 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 16.277(1) _cell_length_b 9.7107(7) _cell_length_c 17.6042(9) _cell_angle_alpha 90 _cell_angle_beta 96.174(5) _cell_angle_gamma 90 _cell_volume 2766.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'rod' _exptl_crystal_colour 'red-purple' _exptl_crystal_size_max 0.410 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.120 _exptl_crystal_density_diffrn 2.643 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048.00 _exptl_absorpt_coefficient_mu 3.340 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.748 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Phillips sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Nonius cad 4' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 6921 _reflns_number_total 6696 _reflns_number_gt 4739 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_av_sigmaI/netI 0.058 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.04827 _diffrn_orient_matrix_UB_12 -0.00071 _diffrn_orient_matrix_UB_13 0.03071 _diffrn_orient_matrix_UB_21 0.03862 _diffrn_orient_matrix_UB_22 0.00185 _diffrn_orient_matrix_UB_23 0.04821 _diffrn_orient_matrix_UB_31 -0.00095 _diffrn_orient_matrix_UB_32 0.10296 _diffrn_orient_matrix_UB_33 -0.00064 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.39485(3) 0.32445(4) 0.41748(2) 0.0417(1) Uani 1.00 d . . . Ru2 Ru 0.50542(2) 0.18475(3) 0.33278(2) 0.03111(9) Uani 1.00 d . . . Ru3 Ru 0.40768(2) 0.38345(4) 0.26001(2) 0.03455(9) Uani 1.00 d . . . Ru4 Ru 0.50670(2) 0.33839(4) 0.12936(2) 0.03339(9) Uani 1.00 d . . . Ru5 Ru 0.52373(2) 0.05725(4) 0.18877(2) 0.03343(9) Uani 1.00 d . . . Ru6 Ru 0.63552(2) 0.26599(4) 0.24381(2) 0.03323(9) Uani 1.00 d . . . S S 0.50748(7) 0.4219(1) 0.36761(6) 0.0399(3) Uani 1.00 d . . . O11 O 0.4939(3) 0.2379(5) 0.5656(2) 0.080(2) Uani 1.00 d . . . O12 O 0.3184(3) 0.5746(5) 0.4854(3) 0.097(2) Uani 1.00 d . . . O13 O 0.2470(3) 0.1348(5) 0.4355(3) 0.084(2) Uani 1.00 d . . . O21 O 0.6229(3) 0.0454(5) 0.4576(2) 0.082(2) Uani 1.00 d . . . O22 O 0.3686(3) -0.0242(5) 0.3430(3) 0.080(2) Uani 1.00 d . . . O31 O 0.3639(3) 0.6790(5) 0.2190(3) 0.092(2) Uani 1.00 d . . . O32 O 0.2617(2) 0.2484(5) 0.1689(2) 0.075(1) Uani 1.00 d . . . O41 O 0.5388(3) 0.6476(4) 0.1264(2) 0.071(1) Uani 1.00 d . . . O42 O 0.3447(3) 0.3493(6) 0.0243(2) 0.085(2) Uani 1.00 d . . . O43 O 0.6024(3) 0.2560(5) -0.0039(2) 0.078(2) Uani 1.00 d . . . O51 O 0.3458(3) -0.0277(5) 0.1394(3) 0.076(1) Uani 1.00 d . . . O52 O 0.5847(3) -0.0578(5) 0.0436(2) 0.084(2) Uani 1.00 d . . . O53 O 0.5628(3) -0.2018(4) 0.2840(2) 0.082(2) Uani 1.00 d . . . O61 O 0.7654(3) 0.1484(6) 0.3631(2) 0.089(2) Uani 1.00 d . . . O62 O 0.6705(3) 0.5552(5) 0.3030(3) 0.087(2) Uani 1.00 d . . . O63 O 0.7548(3) 0.3142(5) 0.1241(2) 0.074(1) Uani 1.00 d . . . C0 C 0.5024(2) 0.2551(4) 0.2296(2) 0.031(1) Uani 1.00 d . . . C11 C 0.4568(4) 0.2705(6) 0.5119(3) 0.053(2) Uani 1.00 d . . . C12 C 0.3473(4) 0.4812(7) 0.4597(3) 0.060(2) Uani 1.00 d . . . C13 C 0.3011(3) 0.2067(7) 0.4296(3) 0.058(2) Uani 1.00 d . . . C21 C 0.5801(3) 0.0970(6) 0.4118(3) 0.049(1) Uani 1.00 d . . . C22 C 0.4185(3) 0.0578(6) 0.3440(3) 0.050(1) Uani 1.00 d . . . C31 C 0.3762(3) 0.5663(6) 0.2342(3) 0.054(2) Uani 1.00 d . . . C32 C 0.3180(3) 0.3001(6) 0.2002(3) 0.048(1) Uani 1.00 d . . . C41 C 0.5262(3) 0.5324(6) 0.1266(3) 0.051(2) Uani 1.00 d . . . C42 C 0.4035(3) 0.3432(6) 0.0630(3) 0.049(1) Uani 1.00 d . . . C43 C 0.5685(3) 0.2894(6) 0.0461(3) 0.049(1) Uani 1.00 d . . . C51 C 0.4103(4) 0.0055(5) 0.1589(3) 0.051(2) Uani 1.00 d . . . C52 C 0.5597(3) -0.0138(5) 0.0962(3) 0.049(1) Uani 1.00 d . . . C53 C 0.5479(3) -0.1046(5) 0.2502(3) 0.049(1) Uani 1.00 d . . . C61 C 0.7162(3) 0.1903(6) 0.3214(3) 0.051(1) Uani 1.00 d . . . C62 C 0.6535(3) 0.4490(6) 0.2823(3) 0.052(2) Uani 1.00 d . . . C63 C 0.7097(3) 0.2971(5) 0.1678(3) 0.047(1) Uani 1.00 d . . . H1 H 0.341(3) 0.385(6) 0.326(3) 0.07(2) Uiso 1.00 d . . . H2 H 0.618(4) 0.096(6) 0.208(3) 0.10(2) Uiso 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.0445(2) 0.0491(2) 0.0327(2) 0.0072(2) 0.0092(2) -0.0015(2) Ru2 0.0351(2) 0.0296(2) 0.0285(2) 0.0025(1) 0.0027(1) 0.0016(1) Ru3 0.0352(2) 0.0356(2) 0.0328(2) 0.0085(2) 0.0036(1) 0.0013(1) Ru4 0.0368(2) 0.0344(2) 0.0287(2) 0.0024(1) 0.0026(1) 0.0042(1) Ru5 0.0391(2) 0.0281(2) 0.0327(2) 0.0012(1) 0.0017(1) -0.0028(1) Ru6 0.0292(2) 0.0329(2) 0.0372(2) 0.0008(1) 0.0013(1) 0.0006(1) S 0.0450(6) 0.0356(6) 0.0389(6) 0.0010(5) 0.0032(5) -0.0057(5) O11 0.106(4) 0.084(3) 0.046(2) 0.018(3) -0.012(2) 0.011(2) O12 0.105(4) 0.096(4) 0.088(3) 0.047(3) 0.002(3) -0.035(3) O13 0.060(3) 0.102(4) 0.095(3) -0.018(3) 0.028(2) 0.006(3) O21 0.085(3) 0.097(4) 0.060(3) 0.023(3) -0.012(2) 0.030(2) O22 0.087(3) 0.069(3) 0.091(3) -0.033(3) 0.034(3) -0.013(2) O31 0.127(4) 0.053(3) 0.099(4) 0.040(3) 0.020(3) 0.011(3) O32 0.047(2) 0.096(3) 0.081(3) -0.003(2) -0.005(2) -0.023(3) O41 0.095(3) 0.040(2) 0.077(3) -0.007(2) 0.004(2) 0.014(2) O42 0.060(3) 0.136(4) 0.053(2) 0.018(3) -0.017(2) -0.008(3) O43 0.069(3) 0.109(4) 0.062(3) 0.006(3) 0.035(2) -0.004(3) O51 0.050(2) 0.072(3) 0.103(3) -0.016(2) -0.009(2) -0.007(3) O52 0.120(4) 0.079(3) 0.055(2) 0.007(3) 0.026(3) -0.021(2) O53 0.129(4) 0.048(2) 0.067(3) 0.016(3) 0.007(3) 0.019(2) O61 0.070(3) 0.126(4) 0.066(3) 0.028(3) -0.022(2) 0.011(3) O62 0.081(3) 0.055(3) 0.128(4) -0.031(2) 0.028(3) -0.036(3) O63 0.052(2) 0.100(4) 0.073(3) 0.004(2) 0.025(2) 0.020(3) C0 0.030(2) 0.032(2) 0.031(2) 0.001(2) 0.004(2) 0.003(2) C11 0.074(4) 0.049(3) 0.038(3) 0.008(3) 0.009(3) 0.000(2) C12 0.064(4) 0.073(4) 0.041(3) 0.019(3) 0.002(2) -0.007(3) C13 0.053(3) 0.077(4) 0.047(3) 0.011(3) 0.020(2) 0.006(3) C21 0.055(3) 0.050(3) 0.041(3) 0.008(2) 0.002(2) 0.004(2) C22 0.059(3) 0.046(3) 0.046(3) -0.002(3) 0.013(2) -0.001(2) C31 0.061(3) 0.056(3) 0.047(3) 0.021(3) 0.010(2) 0.004(2) C32 0.037(3) 0.058(3) 0.047(3) 0.008(2) 0.003(2) -0.003(2) C41 0.066(3) 0.046(3) 0.039(3) -0.001(3) -0.006(2) 0.010(2) C42 0.057(3) 0.056(3) 0.034(2) 0.007(3) 0.004(2) 0.006(2) C43 0.048(3) 0.057(3) 0.041(3) 0.001(2) 0.005(2) 0.007(2) C51 0.060(3) 0.033(3) 0.058(3) -0.003(2) 0.000(3) -0.003(2) C52 0.067(3) 0.042(3) 0.038(3) -0.004(2) 0.002(2) -0.004(2) C53 0.060(3) 0.041(3) 0.047(3) 0.007(2) 0.008(2) -0.002(2) C61 0.045(3) 0.061(3) 0.046(3) 0.009(3) -0.004(2) -0.001(2) C62 0.041(3) 0.047(3) 0.070(4) -0.005(2) 0.016(2) -0.002(3) C63 0.036(2) 0.051(3) 0.054(3) 0.004(2) 0.007(2) 0.009(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00027|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0012(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4739 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0232 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0315 _refine_ls_wR_factor_gt 0.0315 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_shift/su_max 0.4988 _refine_ls_shift/su_mean 0.0690 _refine_diff_density_min -0.41 _refine_diff_density_max 0.41 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag RU1 RU2 2.8249(5) 1_555 1_555 yes RU1 RU3 2.8358(5) 1_555 1_555 yes RU1 RU5 2.8765(5) 1_555 1_555 yes RU1 C0 2.157(4) 1_555 1_555 yes RU1 C11 1.913(6) 1_555 1_555 yes RU1 C12 1.935(5) 1_555 1_555 yes RU1 C13 1.920(5) 1_555 1_555 yes RU1 H2 1.78(6) 1_555 1_555 no RU2 RU3 2.9261(5) 1_555 1_555 yes RU2 RU5 2.8656(5) 1_555 1_555 yes RU2 C0 2.093(4) 1_555 1_555 yes RU2 C21 1.924(5) 1_555 1_555 yes RU2 C22 1.918(5) 1_555 1_555 yes RU2 C23 1.932(6) 1_555 1_555 yes RU2 H2 1.57(6) 1_555 1_555 no RU3 RU4 2.9795(5) 1_555 1_555 yes RU3 C0 1.949(4) 1_555 1_555 yes RU3 C31 1.924(5) 1_555 1_555 yes RU3 C32 1.941(5) 1_555 1_555 yes RU3 C33 1.912(6) 1_555 1_555 yes RU4 RU5 2.7308(5) 1_555 1_555 yes RU4 RU6 2.8603(5) 1_555 1_555 yes RU4 S 2.388(1) 1_555 1_555 yes RU4 C0 2.097(4) 1_555 1_555 yes RU4 C41 1.888(5) 1_555 1_555 yes RU4 C42 1.890(6) 1_555 1_555 yes RU4 H1 1.67(5) 1_555 1_555 no RU5 RU6 2.8071(5) 1_555 1_555 yes RU5 S 2.382(1) 1_555 1_555 yes RU5 C0 1.937(4) 1_555 1_555 yes RU5 C51 1.943(5) 1_555 1_555 yes RU5 C52 1.903(6) 1_555 1_555 yes RU6 S 2.318(1) 1_555 1_555 yes RU6 C61 1.921(5) 1_555 1_555 yes RU6 C62 1.937(6) 1_555 1_555 yes RU6 C63 1.895(6) 1_555 1_555 yes RU6 H1 1.84(5) 1_555 1_555 no O11 C11 1.118(7) 1_555 1_555 yes O12 C12 1.105(6) 1_555 1_555 yes O13 C13 1.131(6) 1_555 1_555 yes O21 C21 1.129(6) 1_555 1_555 yes O22 C22 1.135(6) 1_555 1_555 yes O23 C23 1.116(6) 1_555 1_555 yes O31 C31 1.135(6) 1_555 1_555 yes O32 C32 1.115(6) 1_555 1_555 yes O33 C33 1.138(6) 1_555 1_555 yes O41 C41 1.134(6) 1_555 1_555 yes O42 C42 1.139(7) 1_555 1_555 yes O51 C51 1.124(6) 1_555 1_555 yes O52 C52 1.135(6) 1_555 1_555 yes O61 C61 1.112(6) 1_555 1_555 yes O62 C62 1.137(7) 1_555 1_555 yes O63 C63 1.138(7) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag RU2 RU1 RU3 62.25(1) 1_555 1_555 1_555 yes RU2 RU1 RU5 60.34(1) 1_555 1_555 1_555 yes RU2 RU1 C0 47.4(1) 1_555 1_555 1_555 yes RU2 RU1 C11 148.9(2) 1_555 1_555 1_555 yes RU2 RU1 C12 109.4(2) 1_555 1_555 1_555 yes RU2 RU1 C13 107.7(2) 1_555 1_555 1_555 yes RU2 RU1 H2 30(2) 1_555 1_555 1_555 no RU3 RU1 RU5 85.61(1) 1_555 1_555 1_555 yes RU3 RU1 C0 43.3(1) 1_555 1_555 1_555 yes RU3 RU1 C11 95.4(2) 1_555 1_555 1_555 yes RU3 RU1 C12 171.7(2) 1_555 1_555 1_555 yes RU3 RU1 C13 86.5(1) 1_555 1_555 1_555 yes RU3 RU1 H2 84(1) 1_555 1_555 1_555 no RU5 RU1 C0 42.3(1) 1_555 1_555 1_555 yes RU5 RU1 C11 98.9(2) 1_555 1_555 1_555 yes RU5 RU1 C12 89.7(2) 1_555 1_555 1_555 yes RU5 RU1 C13 167.8(2) 1_555 1_555 1_555 yes RU5 RU1 H2 80(1) 1_555 1_555 1_555 no C0 RU1 C11 101.6(2) 1_555 1_555 1_555 yes C0 RU1 C12 131.4(2) 1_555 1_555 1_555 yes C0 RU1 C13 128.7(2) 1_555 1_555 1_555 yes C0 RU1 H2 77(2) 1_555 1_555 1_555 no C11 RU1 C12 92.1(2) 1_555 1_555 1_555 yes C11 RU1 C13 91.0(2) 1_555 1_555 1_555 yes C11 RU1 H2 179(2) 1_555 1_555 1_555 no C12 RU1 C13 97.0(2) 1_555 1_555 1_555 yes C12 RU1 H2 88(1) 1_555 1_555 1_555 no C13 RU1 H2 89(1) 1_555 1_555 1_555 no RU1 RU2 RU3 59.06(1) 1_555 1_555 1_555 yes RU1 RU2 RU5 60.72(1) 1_555 1_555 1_555 yes RU1 RU2 C0 49.3(1) 1_555 1_555 1_555 yes RU1 RU2 C21 107.9(2) 1_555 1_555 1_555 yes RU1 RU2 C22 107.8(2) 1_555 1_555 1_555 yes RU1 RU2 C23 147.3(1) 1_555 1_555 1_555 yes RU1 RU2 H2 35(2) 1_555 1_555 1_555 no RU3 RU2 RU5 84.16(1) 1_555 1_555 1_555 yes RU3 RU2 C0 41.7(1) 1_555 1_555 1_555 yes RU3 RU2 C21 165.6(2) 1_555 1_555 1_555 yes RU3 RU2 C22 93.3(2) 1_555 1_555 1_555 yes RU3 RU2 C23 95.4(1) 1_555 1_555 1_555 yes RU3 RU2 H2 84(2) 1_555 1_555 1_555 no RU5 RU2 C0 42.5(1) 1_555 1_555 1_555 yes RU5 RU2 C21 83.7(1) 1_555 1_555 1_555 yes RU5 RU2 C22 167.8(2) 1_555 1_555 1_555 yes RU5 RU2 C23 99.6(2) 1_555 1_555 1_555 yes RU5 RU2 H2 84(2) 1_555 1_555 1_555 no C0 RU2 C21 126.1(2) 1_555 1_555 1_555 yes C0 RU2 C22 134.3(2) 1_555 1_555 1_555 yes C0 RU2 C23 98.2(2) 1_555 1_555 1_555 yes C0 RU2 H2 84(2) 1_555 1_555 1_555 no C21 RU2 C22 96.9(2) 1_555 1_555 1_555 yes C21 RU2 C23 94.2(2) 1_555 1_555 1_555 yes C21 RU2 H2 86(2) 1_555 1_555 1_555 no C22 RU2 C23 92.6(2) 1_555 1_555 1_555 yes C22 RU2 H2 83(2) 1_555 1_555 1_555 no C23 RU2 H2 176(2) 1_555 1_555 1_555 no RU1 RU3 RU2 58.69(1) 1_555 1_555 1_555 yes RU1 RU3 RU4 84.72(1) 1_555 1_555 1_555 yes RU1 RU3 C0 49.4(1) 1_555 1_555 1_555 yes RU1 RU3 C31 94.2(1) 1_555 1_555 1_555 yes RU1 RU3 C32 163.7(2) 1_555 1_555 1_555 yes RU1 RU3 C33 98.6(2) 1_555 1_555 1_555 yes RU2 RU3 RU4 84.23(1) 1_555 1_555 1_555 yes RU2 RU3 C0 45.6(1) 1_555 1_555 1_555 yes RU2 RU3 C31 90.2(2) 1_555 1_555 1_555 yes RU2 RU3 C32 106.3(2) 1_555 1_555 1_555 yes RU2 RU3 C33 156.8(1) 1_555 1_555 1_555 yes RU4 RU3 C0 44.5(1) 1_555 1_555 1_555 yes RU4 RU3 C31 174.1(2) 1_555 1_555 1_555 yes RU4 RU3 C32 87.5(1) 1_555 1_555 1_555 yes RU4 RU3 C33 88.9(2) 1_555 1_555 1_555 yes C0 RU3 C31 131.2(2) 1_555 1_555 1_555 yes C0 RU3 C32 116.2(2) 1_555 1_555 1_555 yes C0 RU3 C33 117.0(2) 1_555 1_555 1_555 yes C31 RU3 C32 92.1(2) 1_555 1_555 1_555 yes C31 RU3 C33 97.0(2) 1_555 1_555 1_555 yes C32 RU3 C33 95.5(2) 1_555 1_555 1_555 yes RU3 RU4 RU5 85.53(1) 1_555 1_555 1_555 yes RU3 RU4 RU6 145.15(2) 1_555 1_555 1_555 yes RU3 RU4 S 104.89(3) 1_555 1_555 1_555 yes RU3 RU4 C0 40.7(1) 1_555 1_555 1_555 yes RU3 RU4 C41 87.5(1) 1_555 1_555 1_555 yes RU3 RU4 C42 96.2(2) 1_555 1_555 1_555 yes RU3 RU4 H1 169(1) 1_555 1_555 1_555 no RU5 RU4 RU6 60.22(1) 1_555 1_555 1_555 yes RU5 RU4 S 54.98(3) 1_555 1_555 1_555 yes RU5 RU4 C0 45.0(1) 1_555 1_555 1_555 yes RU5 RU4 C41 109.6(2) 1_555 1_555 1_555 yes RU5 RU4 C42 154.9(2) 1_555 1_555 1_555 yes RU5 RU4 H1 93(1) 1_555 1_555 1_555 no RU6 RU4 S 51.46(3) 1_555 1_555 1_555 yes RU6 RU4 C0 105.1(1) 1_555 1_555 1_555 yes RU6 RU4 C41 108.8(2) 1_555 1_555 1_555 yes RU6 RU4 C42 112.0(2) 1_555 1_555 1_555 yes RU6 RU4 H1 37(1) 1_555 1_555 1_555 no S RU4 C0 80.8(1) 1_555 1_555 1_555 yes S RU4 C41 158.2(2) 1_555 1_555 1_555 yes S RU4 C42 100.8(2) 1_555 1_555 1_555 yes S RU4 H1 83(1) 1_555 1_555 1_555 no C0 RU4 C41 98.5(2) 1_555 1_555 1_555 yes C0 RU4 C42 133.2(2) 1_555 1_555 1_555 yes C0 RU4 H1 136(1) 1_555 1_555 1_555 no C41 RU4 C42 95.5(2) 1_555 1_555 1_555 yes C41 RU4 H1 82(1) 1_555 1_555 1_555 no C42 RU4 H1 88(1) 1_555 1_555 1_555 no RU1 RU5 RU2 58.94(1) 1_555 1_555 1_555 yes RU1 RU5 RU4 88.66(1) 1_555 1_555 1_555 yes RU1 RU5 RU6 135.10(2) 1_555 1_555 1_555 yes RU1 RU5 S 83.35(3) 1_555 1_555 1_555 yes RU1 RU5 C0 48.6(1) 1_555 1_555 1_555 yes RU1 RU5 C51 94.0(2) 1_555 1_555 1_555 yes RU1 RU5 C52 146.4(2) 1_555 1_555 1_555 yes RU2 RU5 RU4 90.06(1) 1_555 1_555 1_555 yes RU2 RU5 RU6 144.33(2) 1_555 1_555 1_555 yes RU2 RU5 S 130.20(3) 1_555 1_555 1_555 yes RU2 RU5 C0 46.9(1) 1_555 1_555 1_555 yes RU2 RU5 C51 109.1(2) 1_555 1_555 1_555 yes RU2 RU5 C52 87.8(2) 1_555 1_555 1_555 yes RU4 RU5 RU6 62.18(1) 1_555 1_555 1_555 yes RU4 RU5 S 55.19(3) 1_555 1_555 1_555 yes RU4 RU5 C0 49.9(1) 1_555 1_555 1_555 yes RU4 RU5 C51 159.0(2) 1_555 1_555 1_555 yes RU4 RU5 C52 96.0(2) 1_555 1_555 1_555 yes RU6 RU5 S 52.28(3) 1_555 1_555 1_555 yes RU6 RU5 C0 112.0(1) 1_555 1_555 1_555 yes RU6 RU5 C51 102.7(2) 1_555 1_555 1_555 yes RU6 RU5 C52 74.4(2) 1_555 1_555 1_555 yes S RU5 C0 84.2(1) 1_555 1_555 1_555 yes S RU5 C51 104.4(2) 1_555 1_555 1_555 yes S RU5 C52 126.1(2) 1_555 1_555 1_555 yes C0 RU5 C51 141.0(2) 1_555 1_555 1_555 yes C0 RU5 C52 112.4(2) 1_555 1_555 1_555 yes C51 RU5 C52 93.2(2) 1_555 1_555 1_555 yes RU4 RU6 RU5 57.60(1) 1_555 1_555 1_555 yes RU4 RU6 S 53.70(3) 1_555 1_555 1_555 yes RU4 RU6 C61 143.8(2) 1_555 1_555 1_555 yes RU4 RU6 C62 111.5(2) 1_555 1_555 1_555 yes RU4 RU6 C63 107.1(2) 1_555 1_555 1_555 yes RU4 RU6 H1 33(1) 1_555 1_555 1_555 no RU5 RU6 S 54.39(3) 1_555 1_555 1_555 yes RU5 RU6 C61 91.2(2) 1_555 1_555 1_555 yes RU5 RU6 C62 109.3(2) 1_555 1_555 1_555 yes RU5 RU6 C63 155.3(2) 1_555 1_555 1_555 yes RU5 RU6 H1 87(1) 1_555 1_555 1_555 no S RU6 C61 94.4(2) 1_555 1_555 1_555 yes S RU6 C62 161.3(2) 1_555 1_555 1_555 yes S RU6 C63 101.2(2) 1_555 1_555 1_555 yes S RU6 H1 81(1) 1_555 1_555 1_555 no C61 RU6 C62 95.2(2) 1_555 1_555 1_555 yes C61 RU6 C63 94.5(2) 1_555 1_555 1_555 yes C61 RU6 H1 176(1) 1_555 1_555 1_555 no C62 RU6 C63 94.1(3) 1_555 1_555 1_555 yes C62 RU6 H1 88(1) 1_555 1_555 1_555 no C63 RU6 H1 85(1) 1_555 1_555 1_555 no RU4 S RU5 69.83(3) 1_555 1_555 1_555 yes RU4 S RU6 74.84(4) 1_555 1_555 1_555 yes RU5 S RU6 73.32(4) 1_555 1_555 1_555 yes RU1 C0 RU2 83.3(1) 1_555 1_555 1_555 yes RU1 C0 RU3 87.2(2) 1_555 1_555 1_555 yes RU1 C0 RU4 134.3(2) 1_555 1_555 1_555 yes RU1 C0 RU5 89.1(2) 1_555 1_555 1_555 yes RU2 C0 RU3 92.7(2) 1_555 1_555 1_555 yes RU2 C0 RU4 141.9(2) 1_555 1_555 1_555 yes RU2 C0 RU5 90.5(2) 1_555 1_555 1_555 yes RU3 C0 RU4 94.8(2) 1_555 1_555 1_555 yes RU3 C0 RU5 174.8(2) 1_555 1_555 1_555 yes RU4 C0 RU5 85.1(2) 1_555 1_555 1_555 yes RU1 C11 O11 174.2(5) 1_555 1_555 1_555 yes RU1 C12 O12 176.3(5) 1_555 1_555 1_555 yes RU1 C13 O13 178.4(5) 1_555 1_555 1_555 yes RU2 C21 O21 177.6(5) 1_555 1_555 1_555 yes RU2 C22 O22 176.4(5) 1_555 1_555 1_555 yes RU2 C23 O23 177.2(5) 1_555 1_555 1_555 yes RU3 C31 O31 176.9(5) 1_555 1_555 1_555 yes RU3 C32 O32 178.2(5) 1_555 1_555 1_555 yes RU3 C33 O33 178.6(5) 1_555 1_555 1_555 yes RU4 C41 O41 175.2(5) 1_555 1_555 1_555 yes RU4 C42 O42 174.5(6) 1_555 1_555 1_555 yes RU5 C51 O51 179.5(5) 1_555 1_555 1_555 yes RU5 C52 O52 172.2(5) 1_555 1_555 1_555 yes RU6 C61 O61 178.4(5) 1_555 1_555 1_555 yes RU6 C62 O62 178.0(5) 1_555 1_555 1_555 yes RU6 C63 O63 179.5(6) 1_555 1_555 1_555 yes RU4 H1 RU6 108(2) 1_555 1_555 1_555 no RU1 H2 RU2 114(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag RU1 RU2 2.8249(5) 1_555 1_555 ? RU1 RU3 2.8358(5) 1_555 1_555 ? RU1 RU5 2.8765(5) 1_555 1_555 ? RU2 RU3 2.9261(5) 1_555 1_555 ? RU2 RU5 2.8656(5) 1_555 1_555 ? RU3 RU4 2.9795(5) 1_555 1_555 ? RU4 RU5 2.7308(5) 1_555 1_555 ? RU4 RU6 2.8603(5) 1_555 1_555 ? RU5 RU6 2.8071(5) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Yasuo Wakatsuki ' _publ_contact_author_address ; The Institute of Physical and Chemical Research (RIKEN) Wako, Saitama 351-0198, JAPAN ; _publ_contact_author_email ' waky@postman.riken.go.jp ' _publ_contact_author_fax ' +81-48-462-4665 ' _publ_contact_author_phone ' +81-48-467-9390 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Am. Chem. Soc.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; Reduction of Sulfur Oxide on a Hexanuclear Ruthenium Complex with Concomitant Cluster-Skeletal Change ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' Teiji CHIHARA ' ? ; The Institute of Physical and Chemical Research (RIKEN) Wako, Saitama 351-0198, JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #=================================================================END data_Ru6C(CO)16SH4+CH2Cl2 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Jun 19 16:31:40 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1187.62 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H6 Cl2 O16 S Ru6 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 23.739(3) _cell_length_b 12.0440(7) _cell_length_c 11.597(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3315.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 294.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 30.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n n m ' _symmetry_Int_Tables_number 58 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z x,y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'dark-orange' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 2.379 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2224.00 _exptl_absorpt_coefficient_mu 2.951 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.727 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 294.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Phillips sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Nonius CAD 4' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 5 -6 -3 -5 -6 -9 1 9 _diffrn_reflns_number 5388 _reflns_number_total 5388 _reflns_number_gt 2869 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.089 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.01483 _diffrn_orient_matrix_UB_12 0.00194 _diffrn_orient_matrix_UB_13 -0.08062 _diffrn_orient_matrix_UB_21 -0.03943 _diffrn_orient_matrix_UB_22 0.00040 _diffrn_orient_matrix_UB_23 0.03043 _diffrn_orient_matrix_UB_31 0.00055 _diffrn_orient_matrix_UB_32 0.08291 _diffrn_orient_matrix_UB_33 0.00175 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.38655(5) 0.48695(9) 1.00000 0.0442(3) Uani 1.00 d S . . Ru2 Ru 0.34999(3) 0.68242(6) 0.88270(8) 0.0387(2) Uani 1.00 d . . . Ru4 Ru 0.36121(3) 0.91961(6) 0.87893(8) 0.0408(2) Uani 1.00 d . . . Ru6 Ru 0.25626(5) 0.92240(9) 1.00000 0.0384(3) Uani 1.00 d S . . S S 0.4313(2) 0.6618(3) 1.00000 0.0443(9) Uani 1.00 d S . . O11 O 0.4571(4) 0.3863(7) 0.8070(9) 0.075(3) Uani 1.00 d . . . O12 O 0.2957(5) 0.308(1) 1.00000 0.091(5) Uani 1.00 d S . . O21 O 0.4116(5) 0.6561(10) 0.6552(9) 0.096(4) Uani 1.00 d . . . O22 O 0.2360(4) 0.6439(8) 0.777(1) 0.100(4) Uani 1.00 d . . . O41 O 0.3291(7) 0.8966(10) 0.6262(9) 0.120(5) Uani 1.00 d . . . O42 O 0.4860(4) 0.8720(7) 0.849(1) 0.119(4) Uani 1.00 d . . . O43 O 0.3884(4) 1.1672(6) 0.862(1) 0.082(3) Uani 1.00 d . . . O61 O 0.1788(4) 0.8531(9) 1.1949(10) 0.096(4) Uani 1.00 d . . . O62 O 0.1987(6) 1.154(1) 1.00000 0.085(5) Uani 1.00 d S . . C0 C 0.3222(5) 0.8072(9) 1.00000 0.032(3) Uani 1.00 d S . . C11 C 0.4310(5) 0.4227(8) 0.880(1) 0.050(3) Uani 1.00 d . . . C12 C 0.3294(7) 0.369(1) 1.00000 0.059(5) Uani 1.00 d S . . C21 C 0.3871(5) 0.6629(10) 0.741(1) 0.060(4) Uani 1.00 d . . . C22 C 0.2780(5) 0.6645(9) 0.817(1) 0.058(3) Uani 1.00 d . . . C41 C 0.3431(7) 0.904(1) 0.720(1) 0.068(4) Uani 1.00 d . . . C42 C 0.4393(5) 0.8840(9) 0.864(1) 0.065(4) Uani 1.00 d . . . C43 C 0.3785(4) 1.0757(8) 0.870(1) 0.056(3) Uani 1.00 d . . . C61 C 0.2083(5) 0.8725(9) 1.121(1) 0.057(3) Uani 1.00 d . . . C62 C 0.2187(6) 1.071(1) 1.00000 0.053(5) Uani 1.00 d S . . H1 H 0.326(5) 0.529(10) 0.90(1) 0.07(4) Uiso 1.00 d . . . H2 H 0.294(6) 0.99(1) 0.90(1) 0.13(5) Uiso 1.00 d . . . Cl1 Cl 0.0674(4) 0.9119(8) 0.00000 0.210(3) Uiso 1.00 d S . . Cl2 Cl 0.1108(7) 0.653(1) 0.00000 0.364(7) Uiso 1.00 d S . . C7 C 0.027(2) 0.738(3) 0.00000 0.25(2) Uiso 1.00 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.0469(6) 0.0233(5) 0.0625(8) 0.0003(4) -0.00004 0.00001 Ru2 0.0443(4) 0.0260(3) 0.0457(4) -0.0006(3) 0.0002(4) -0.0024(3) Ru4 0.0428(4) 0.0271(3) 0.0526(5) -0.0006(3) 0.0079(4) 0.0042(4) Ru6 0.0362(5) 0.0318(5) 0.0471(6) 0.0017(4) -0.00003 0.00001 S 0.042(2) 0.030(2) 0.062(2) -0.001(1) -0.00004 0.00001 O11 0.081(6) 0.064(5) 0.080(7) 0.007(5) 0.015(6) -0.013(5) O12 0.062(8) 0.054(8) 0.16(1) -0.026(7) -0.00005 0.00001 O21 0.114(8) 0.098(9) 0.076(7) 0.012(7) 0.030(6) -0.012(7) O22 0.076(6) 0.084(7) 0.14(1) -0.001(5) -0.049(7) -0.045(7) O41 0.23(2) 0.081(8) 0.050(6) -0.005(9) -0.007(8) 0.006(6) O42 0.055(5) 0.061(5) 0.24(2) 0.003(4) 0.052(8) 0.036(8) O43 0.084(6) 0.026(4) 0.136(10) -0.005(4) 0.020(6) 0.011(5) O61 0.095(7) 0.084(8) 0.108(8) 0.012(6) 0.049(7) 0.030(7) O62 0.081(9) 0.047(7) 0.13(1) 0.022(7) -0.00004 0.00001 C0 0.035(6) 0.021(5) 0.041(7) -0.001(5) -0.00005 0.00001 C11 0.050(6) 0.034(5) 0.065(8) -0.006(5) -0.001(6) 0.003(6) C12 0.048(10) 0.032(7) 0.10(1) 0.001(7) -0.00005 0.00001 C21 0.071(8) 0.042(7) 0.065(7) 0.004(6) 0.005(6) -0.005(6) C22 0.073(7) 0.037(6) 0.065(8) 0.007(5) -0.014(6) -0.007(6) C41 0.11(1) 0.041(7) 0.054(7) -0.003(7) 0.004(8) 0.008(6) C42 0.057(7) 0.036(5) 0.10(1) -0.003(5) 0.020(8) 0.021(7) C43 0.055(6) 0.027(4) 0.086(9) 0.001(4) 0.007(6) 0.002(6) C61 0.053(6) 0.054(6) 0.065(8) 0.008(5) 0.015(6) 0.014(6) C62 0.043(8) 0.029(8) 0.09(1) 0.006(7) -0.00005 0.00001 #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2869 _refine_ls_number_parameters 210 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0496 _refine_ls_wR_factor_gt 0.0496 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 3.546 _refine_ls_shift/su_max 0.4620 _refine_ls_shift/su_mean 0.0940 _refine_diff_density_min -0.92 _refine_diff_density_max 1.23 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag RU1 RU2 2.854(1) 1_555 1_555 yes RU1 S 2.359(4) 1_555 1_555 yes RU1 C11 1.91(1) 1_555 1_555 yes RU1 C12 1.96(2) 1_555 1_555 yes RU1 RU2 2.854(1) 1_555 6_557 yes RU1 C11 1.91(1) 1_555 6_557 yes RU2 RU4 2.869(1) 1_555 1_555 yes RU2 S 2.375(3) 1_555 1_555 yes RU2 C0 2.132(9) 1_555 1_555 yes RU2 C21 1.88(1) 1_555 1_555 yes RU2 C22 1.88(1) 1_555 1_555 yes RU2 RU2 2.720(1) 1_555 6_557 yes RU4 RU6 2.860(1) 1_555 1_555 yes RU4 C0 2.160(9) 1_555 1_555 yes RU4 C31 1.90(1) 1_555 1_555 yes RU4 C32 1.91(1) 1_555 1_555 yes RU4 C33 1.927(10) 1_555 1_555 yes RU4 H2 1.813 1_555 1_555 no RU4 RU4 2.808(1) 1_555 6_557 yes RU6 C0 2.09(1) 1_555 1_555 yes RU6 C41 1.90(1) 1_555 1_555 yes RU6 C42 1.99(2) 1_555 1_555 yes RU6 H2 1.661 1_555 1_555 no RU6 RU4 2.860(1) 1_555 6_557 yes RU6 C41 1.90(1) 1_555 6_557 yes RU6 H2 1.661 1_555 6_557 no S RU2 2.375(3) 1_555 6_557 yes O11 C11 1.14(2) 1_555 1_555 yes O12 C12 1.09(2) 1_555 1_555 yes O21 C21 1.15(2) 1_555 1_555 yes O22 C22 1.13(2) 1_555 1_555 yes O31 C31 1.14(2) 1_555 1_555 yes O32 C32 1.13(1) 1_555 1_555 yes O33 C33 1.13(1) 1_555 1_555 yes O41 C41 1.13(2) 1_555 1_555 yes O42 C42 1.11(2) 1_555 1_555 yes C0 RU2 2.132(9) 1_555 6_557 yes C0 RU4 2.160(9) 1_555 6_557 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag H1 RU1 H1 73(7) 1_555 1_555 6_557 no H1 RU1 C11 95(3) 1_555 1_555 1_555 no H1 RU1 C11 163(3) 1_555 1_555 6_557 no H1 RU1 C12 70(3) 1_555 1_555 1_555 no H1 RU1 S 95(3) 1_555 1_555 1_555 no H1 RU1 RU2 42(3) 1_555 1_555 1_555 no H1 RU1 RU2 80(3) 1_555 1_555 6_557 no H1 RU1 C11 163(3) 6_557 1_555 1_555 no H1 RU1 C11 95(3) 6_557 1_555 6_557 no H1 RU1 C12 70(3) 6_557 1_555 1_555 no H1 RU1 S 95(3) 6_557 1_555 1_555 no H1 RU1 RU2 80(3) 6_557 1_555 1_555 no H1 RU1 RU2 42(3) 6_557 1_555 6_557 no C11 RU1 C11 93.4(7) 1_555 1_555 6_557 yes C11 RU1 C12 95.0(5) 1_555 1_555 1_555 yes C11 RU1 S 96.5(3) 1_555 1_555 1_555 yes C11 RU1 RU2 99.0(3) 1_555 1_555 1_555 yes C11 RU1 RU2 148.2(3) 1_555 1_555 6_557 yes C11 RU1 C12 95.0(5) 6_557 1_555 1_555 yes C11 RU1 S 96.5(3) 6_557 1_555 1_555 yes C11 RU1 RU2 148.2(3) 6_557 1_555 1_555 yes C11 RU1 RU2 99.0(3) 6_557 1_555 6_557 yes C12 RU1 S 163.1(5) 1_555 1_555 1_555 yes C12 RU1 RU2 112.8(4) 1_555 1_555 1_555 yes C12 RU1 RU2 112.8(4) 1_555 1_555 6_557 yes S RU1 RU2 53.17(7) 1_555 1_555 1_555 yes S RU1 RU2 53.17(7) 1_555 1_555 6_557 yes RU2 RU1 RU2 56.92(4) 1_555 1_555 6_557 yes C21 RU2 C22 93.3(5) 1_555 1_555 1_555 yes C21 RU2 H1 96(3) 1_555 1_555 1_555 no C21 RU2 C0 142.3(4) 1_555 1_555 1_555 yes C21 RU2 S 96.2(4) 1_555 1_555 1_555 yes C21 RU2 RU2 151.0(4) 1_555 1_555 6_557 yes C21 RU2 RU1 99.9(4) 1_555 1_555 1_555 yes C21 RU2 RU4 93.9(4) 1_555 1_555 1_555 yes C22 RU2 H1 71(3) 1_555 1_555 1_555 no C22 RU2 C0 93.3(5) 1_555 1_555 1_555 yes C22 RU2 S 163.2(4) 1_555 1_555 1_555 yes C22 RU2 RU2 113.8(4) 1_555 1_555 6_557 yes C22 RU2 RU1 112.0(3) 1_555 1_555 1_555 yes C22 RU2 RU4 101.1(3) 1_555 1_555 1_555 yes H1 RU2 C0 120(3) 1_555 1_555 1_555 no H1 RU2 S 93(3) 1_555 1_555 1_555 no H1 RU2 RU2 83(3) 1_555 1_555 6_557 no H1 RU2 RU1 41(3) 1_555 1_555 1_555 no H1 RU2 RU4 166(3) 1_555 1_555 1_555 no C0 RU2 S 87.7(3) 1_555 1_555 1_555 yes C0 RU2 RU2 50.4(2) 1_555 1_555 6_557 yes C0 RU2 RU1 111.8(2) 1_555 1_555 1_555 yes C0 RU2 RU4 48.5(2) 1_555 1_555 1_555 yes S RU2 RU2 55.05(5) 1_555 1_555 6_557 yes S RU2 RU1 52.66(8) 1_555 1_555 1_555 yes S RU2 RU4 92.15(9) 1_555 1_555 1_555 yes RU2 RU2 RU1 61.54(2) 6_557 1_555 1_555 yes RU2 RU2 RU4 90.87(3) 6_557 1_555 1_555 yes RU1 RU2 RU4 143.15(4) 1_555 1_555 1_555 yes H2 RU4 C41 88(4) 1_555 1_555 1_555 no H2 RU4 C42 165(4) 1_555 1_555 1_555 no H2 RU4 C43 75(4) 1_555 1_555 1_555 no H2 RU4 C0 79(4) 1_555 1_555 1_555 no H2 RU4 RU4 81(4) 1_555 1_555 6_557 no H2 RU4 RU6 32(4) 1_555 1_555 1_555 no H2 RU4 RU2 111(4) 1_555 1_555 1_555 no C41 RU4 C42 96.2(7) 1_555 1_555 1_555 yes C41 RU4 C43 95.0(6) 1_555 1_555 1_555 yes C41 RU4 C0 118.2(5) 1_555 1_555 1_555 yes C41 RU4 RU4 165.8(5) 1_555 1_555 6_557 yes C41 RU4 RU6 106.3(5) 1_555 1_555 1_555 yes C41 RU4 RU2 84.2(4) 1_555 1_555 1_555 yes C42 RU4 C43 90.4(4) 1_555 1_555 1_555 yes C42 RU4 C0 109.7(5) 1_555 1_555 1_555 yes C42 RU4 RU4 95.4(5) 1_555 1_555 6_557 yes C42 RU4 RU6 153.3(5) 1_555 1_555 1_555 yes C42 RU4 RU2 82.4(3) 1_555 1_555 1_555 yes C43 RU4 C0 137.7(5) 1_555 1_555 1_555 yes C43 RU4 RU4 93.2(4) 1_555 1_555 6_557 yes C43 RU4 RU6 101.6(3) 1_555 1_555 1_555 yes C43 RU4 RU2 172.7(3) 1_555 1_555 1_555 yes C0 RU4 RU4 49.5(2) 1_555 1_555 6_557 yes C0 RU4 RU6 46.7(3) 1_555 1_555 1_555 yes C0 RU4 RU2 47.6(2) 1_555 1_555 1_555 yes RU4 RU4 RU6 60.60(2) 6_557 1_555 1_555 yes RU4 RU4 RU2 89.13(3) 6_557 1_555 1_555 yes RU6 RU4 RU2 85.60(3) 1_555 1_555 1_555 yes H2 RU6 H2 87(9) 1_555 1_555 6_557 no H2 RU6 C61 169(5) 1_555 1_555 1_555 no H2 RU6 C61 88(4) 1_555 1_555 6_557 no H2 RU6 C62 79(4) 1_555 1_555 1_555 no H2 RU6 C0 84(4) 1_555 1_555 1_555 no H2 RU6 RU4 36(4) 1_555 1_555 1_555 no H2 RU6 RU4 82(4) 1_555 1_555 6_557 no H2 RU6 C61 88(4) 6_557 1_555 1_555 no H2 RU6 C61 169(5) 6_557 1_555 6_557 no H2 RU6 C62 79(4) 6_557 1_555 1_555 no H2 RU6 C0 84(4) 6_557 1_555 1_555 no H2 RU6 RU4 82(4) 6_557 1_555 1_555 no H2 RU6 RU4 36(4) 6_557 1_555 6_557 no C61 RU6 C61 94.8(8) 1_555 1_555 6_557 yes C61 RU6 C62 90.9(5) 1_555 1_555 1_555 yes C61 RU6 C0 103.8(4) 1_555 1_555 1_555 yes C61 RU6 RU4 151.5(4) 1_555 1_555 1_555 yes C61 RU6 RU4 99.0(4) 1_555 1_555 6_557 yes C61 RU6 C62 90.9(5) 6_557 1_555 1_555 yes C61 RU6 C0 103.8(4) 6_557 1_555 1_555 yes C61 RU6 RU4 99.0(4) 6_557 1_555 1_555 yes C61 RU6 RU4 151.5(4) 6_557 1_555 6_557 yes C62 RU6 C0 158.1(5) 1_555 1_555 1_555 yes C62 RU6 RU4 113.6(4) 1_555 1_555 1_555 yes C62 RU6 RU4 113.6(4) 1_555 1_555 6_557 yes C0 RU6 RU4 48.7(2) 1_555 1_555 1_555 yes C0 RU6 RU4 48.7(2) 1_555 1_555 6_557 yes RU4 RU6 RU4 58.80(4) 1_555 1_555 6_557 yes RU1 S RU2 74.2(1) 1_555 1_555 1_555 yes RU1 S RU2 74.2(1) 1_555 1_555 6_557 yes RU2 S RU2 69.9(1) 1_555 1_555 6_557 yes C12 O12 O62 176(1) 1_555 1_555 1_545 yes C12 O12 H1 38(2) 1_555 1_555 1_555 no C12 O12 H1 38(2) 1_555 1_555 6_557 no O62 O12 H1 138(2) 1_545 1_555 1_555 no O62 O12 H1 138(2) 1_545 1_555 6_557 no H1 O12 H1 44(4) 1_555 1_555 6_557 no C22 O22 H2 131(2) 1_555 1_555 4_546 no C22 O22 O61 100.1(9) 1_555 1_555 6_557 yes C22 O22 H1 41(2) 1_555 1_555 1_555 no H2 O22 O61 122(2) 4_546 1_555 6_557 no H2 O22 H1 103(3) 4_546 1_555 1_555 no O61 O22 H1 134(2) 6_557 1_555 1_555 no C41 O41 O41 162(1) 1_555 1_555 6_556 yes C61 O61 O22 88.6(8) 1_555 1_555 6_557 yes C62 O62 O12 103(1) 1_555 1_555 1_565 yes RU6 C0 RU2 134.4(3) 1_555 1_555 1_555 yes RU6 C0 RU2 134.4(3) 1_555 1_555 6_557 yes RU6 C0 RU4 84.6(4) 1_555 1_555 1_555 yes RU6 C0 RU4 84.6(4) 1_555 1_555 6_557 yes RU6 C0 H2 40(3) 1_555 1_555 1_555 no RU6 C0 H2 40(3) 1_555 1_555 6_557 no RU6 C0 C22 97.0(4) 1_555 1_555 1_555 yes RU6 C0 C22 97.0(4) 1_555 1_555 6_557 yes RU2 C0 RU2 79.3(4) 1_555 1_555 6_557 yes RU2 C0 RU4 83.9(2) 1_555 1_555 1_555 yes RU2 C0 RU4 136.4(6) 1_555 1_555 6_557 yes RU2 C0 H2 113(3) 1_555 1_555 1_555 no RU2 C0 H2 165(3) 1_555 1_555 6_557 no RU2 C0 C22 40.0(3) 1_555 1_555 1_555 yes RU2 C0 C22 99.2(5) 1_555 1_555 6_557 yes RU2 C0 RU4 136.4(6) 6_557 1_555 1_555 yes RU2 C0 RU4 83.9(2) 6_557 1_555 6_557 yes RU2 C0 H2 165(3) 6_557 1_555 1_555 no RU2 C0 H2 113(3) 6_557 1_555 6_557 no RU2 C0 C22 99.2(5) 6_557 1_555 1_555 yes RU2 C0 C22 40.0(3) 6_557 1_555 6_557 yes RU4 C0 RU4 81.1(4) 1_555 1_555 6_557 yes RU4 C0 H2 44(3) 1_555 1_555 1_555 no RU4 C0 H2 82(3) 1_555 1_555 6_557 no RU4 C0 C22 92.9(2) 1_555 1_555 1_555 yes RU4 C0 C22 173.7(5) 1_555 1_555 6_557 yes RU4 C0 H2 82(3) 6_557 1_555 1_555 no RU4 C0 H2 44(3) 6_557 1_555 6_557 no RU4 C0 C22 173.7(5) 6_557 1_555 1_555 yes RU4 C0 C22 92.9(2) 6_557 1_555 6_557 yes H2 C0 H2 53(6) 1_555 1_555 6_557 no H2 C0 C22 94(3) 1_555 1_555 1_555 no H2 C0 C22 137(3) 1_555 1_555 6_557 no H2 C0 C22 137(3) 6_557 1_555 1_555 no H2 C0 C22 94(3) 6_557 1_555 6_557 no C22 C0 C22 93.0(6) 1_555 1_555 6_557 yes O11 C11 RU1 178(1) 1_555 1_555 1_555 yes O11 C11 C11 138.2(8) 1_555 1_555 6_557 yes O11 C11 H1 136(2) 1_555 1_555 1_555 no O11 C11 C12 137.3(9) 1_555 1_555 1_555 yes RU1 C11 C11 43.3(4) 1_555 1_555 6_557 yes RU1 C11 H1 42(2) 1_555 1_555 1_555 no RU1 C11 C12 43.2(3) 1_555 1_555 1_555 yes C11 C11 H1 84(2) 6_557 1_555 1_555 no C11 C11 C12 60.9(3) 6_557 1_555 1_555 yes H1 C11 C12 46(2) 1_555 1_555 1_555 no O12 C12 RU1 176(1) 1_555 1_555 1_555 yes O12 C12 H1 123(3) 1_555 1_555 1_555 no O12 C12 H1 123(3) 1_555 1_555 6_557 no O12 C12 C11 140.9(8) 1_555 1_555 1_555 yes O12 C12 C11 140.9(8) 1_555 1_555 6_557 yes RU1 C12 H1 53(3) 1_555 1_555 1_555 no RU1 C12 H1 53(3) 1_555 1_555 6_557 no RU1 C12 C11 41.7(4) 1_555 1_555 1_555 yes RU1 C12 C11 41.7(4) 1_555 1_555 6_557 yes H1 C12 H1 60(6) 1_555 1_555 6_557 no H1 C12 C11 65(3) 1_555 1_555 1_555 no H1 C12 C11 94(3) 1_555 1_555 6_557 no H1 C12 C11 94(3) 6_557 1_555 1_555 no H1 C12 C11 65(3) 6_557 1_555 6_557 no C11 C12 C11 58.2(6) 1_555 1_555 6_557 yes O21 C21 RU2 176(1) 1_555 1_555 1_555 yes O21 C21 C22 139(1) 1_555 1_555 1_555 yes O21 C21 H1 140(2) 1_555 1_555 1_555 no RU2 C21 C22 43.4(4) 1_555 1_555 1_555 yes RU2 C21 H1 42(2) 1_555 1_555 1_555 no C22 C21 H1 46(2) 1_555 1_555 1_555 no O22 C22 RU2 173(1) 1_555 1_555 1_555 yes O22 C22 H1 118(3) 1_555 1_555 1_555 no O22 C22 C21 134(1) 1_555 1_555 1_555 yes O22 C22 C0 138.3(10) 1_555 1_555 1_555 yes RU2 C22 H1 55(3) 1_555 1_555 1_555 no RU2 C22 C21 43.3(4) 1_555 1_555 1_555 yes RU2 C22 C0 46.7(4) 1_555 1_555 1_555 yes H1 C22 C21 69(3) 1_555 1_555 1_555 no H1 C22 C0 85(3) 1_555 1_555 1_555 no C21 C22 C0 84.2(5) 1_555 1_555 1_555 yes O41 C41 RU4 176(1) 1_555 1_555 1_555 yes O41 C41 H2 132(3) 1_555 1_555 1_555 no O41 C41 C43 137(1) 1_555 1_555 1_555 yes O41 C41 C42 141(1) 1_555 1_555 1_555 yes RU4 C41 H2 44(3) 1_555 1_555 1_555 no RU4 C41 C43 42.8(4) 1_555 1_555 1_555 yes RU4 C41 C42 42.0(4) 1_555 1_555 1_555 yes H2 C41 C43 49(3) 1_555 1_555 1_555 no H2 C41 C42 85(3) 1_555 1_555 1_555 no C43 C41 C42 57.5(4) 1_555 1_555 1_555 yes O42 C42 RU4 173(1) 1_555 1_555 1_555 yes O42 C42 C43 129.2(9) 1_555 1_555 1_555 yes O42 C42 C41 135(1) 1_555 1_555 1_555 yes RU4 C42 C43 45.0(3) 1_555 1_555 1_555 yes RU4 C42 C41 41.8(4) 1_555 1_555 1_555 yes C43 C42 C41 61.0(4) 1_555 1_555 1_555 yes O43 C43 RU4 178(1) 1_555 1_555 1_555 yes O43 C43 H2 129(3) 1_555 1_555 1_555 no O43 C43 C42 135.6(9) 1_555 1_555 1_555 yes O43 C43 C41 136(1) 1_555 1_555 1_555 yes RU4 C43 H2 50(3) 1_555 1_555 1_555 no RU4 C43 C42 44.5(3) 1_555 1_555 1_555 yes RU4 C43 C41 42.2(4) 1_555 1_555 1_555 yes H2 C43 C42 94(3) 1_555 1_555 1_555 no H2 C43 C41 60(3) 1_555 1_555 1_555 no C42 C43 C41 61.5(5) 1_555 1_555 1_555 yes O61 C61 RU6 173(1) 1_555 1_555 1_555 yes O61 C61 H2 134(3) 1_555 1_555 6_557 no O61 C61 C62 128.0(10) 1_555 1_555 1_555 yes O61 C61 C61 139.3(8) 1_555 1_555 6_557 yes RU6 C61 H2 41(3) 1_555 1_555 6_557 no RU6 C61 C62 45.9(4) 1_555 1_555 1_555 yes RU6 C61 C61 42.6(4) 1_555 1_555 6_557 yes H2 C61 C62 52(3) 6_557 1_555 1_555 no H2 C61 C61 84(3) 6_557 1_555 6_557 no C62 C61 C61 59.7(3) 1_555 1_555 6_557 yes O62 C62 RU6 178(1) 1_555 1_555 1_555 yes O62 C62 H2 134(3) 1_555 1_555 1_555 no O62 C62 H2 134(3) 1_555 1_555 6_557 no O62 C62 C61 137.7(9) 1_555 1_555 1_555 yes O62 C62 C61 137.7(9) 1_555 1_555 6_557 yes RU6 C62 H2 44(3) 1_555 1_555 1_555 no RU6 C62 H2 44(3) 1_555 1_555 6_557 no RU6 C62 C61 43.2(4) 1_555 1_555 1_555 yes RU6 C62 C61 43.2(4) 1_555 1_555 6_557 yes H2 C62 H2 58(6) 1_555 1_555 6_557 no H2 C62 C61 87(3) 1_555 1_555 1_555 no H2 C62 C61 57(3) 1_555 1_555 6_557 no H2 C62 C61 57(3) 6_557 1_555 1_555 no H2 C62 C61 87(3) 6_557 1_555 6_557 no C61 C62 C61 60.6(6) 1_555 1_555 6_557 yes RU1 H1 RU2 95(5) 1_555 1_555 1_555 no RU1 H1 C22 148(6) 1_555 1_555 1_555 no RU1 H1 C12 56(3) 1_555 1_555 1_555 no RU1 H1 H1 53(3) 1_555 1_555 6_557 no RU1 H1 C11 42(2) 1_555 1_555 1_555 no RU1 H1 C21 99(4) 1_555 1_555 1_555 no RU1 H1 O22 166(5) 1_555 1_555 1_555 no RU1 H1 O12 73(3) 1_555 1_555 1_555 no RU2 H1 C22 53(2) 1_555 1_555 1_555 no RU2 H1 C12 150(6) 1_555 1_555 1_555 no RU2 H1 H1 96(3) 1_555 1_555 6_557 no RU2 H1 C11 99(4) 1_555 1_555 1_555 no RU2 H1 C21 40(2) 1_555 1_555 1_555 no RU2 H1 O22 72(3) 1_555 1_555 1_555 no RU2 H1 O12 164(5) 1_555 1_555 1_555 no C22 H1 C12 151(5) 1_555 1_555 1_555 no C22 H1 H1 116(3) 1_555 1_555 6_557 no C22 H1 C11 138(5) 1_555 1_555 1_555 no C22 H1 C21 63(2) 1_555 1_555 1_555 no C22 H1 O22 19(1) 1_555 1_555 1_555 no C22 H1 O12 134(4) 1_555 1_555 1_555 no C12 H1 H1 59(3) 1_555 1_555 6_557 no C12 H1 C11 67(3) 1_555 1_555 1_555 no C12 H1 C21 143(5) 1_555 1_555 1_555 no C12 H1 O22 133(4) 1_555 1_555 1_555 no C12 H1 O12 17(1) 1_555 1_555 1_555 no H1 H1 C11 95(2) 6_557 1_555 1_555 no H1 H1 C21 130(2) 6_557 1_555 1_555 no H1 H1 O22 119(2) 6_557 1_555 1_555 no H1 H1 O12 67(2) 6_557 1_555 1_555 no C11 H1 C21 75(2) 1_555 1_555 1_555 no C11 H1 O22 144(4) 1_555 1_555 1_555 no C11 H1 O12 81(3) 1_555 1_555 1_555 no C21 H1 O22 77(2) 1_555 1_555 1_555 no C21 H1 O12 150(4) 1_555 1_555 1_555 no O22 H1 O12 115(3) 1_555 1_555 1_555 no RU6 H2 RU4 110(7) 1_555 1_555 1_555 no RU6 H2 C43 143(7) 1_555 1_555 1_555 no RU6 H2 H2 46(4) 1_555 1_555 6_557 no RU6 H2 C62 56(4) 1_555 1_555 1_555 no RU6 H2 C61 50(3) 1_555 1_555 6_557 no RU6 H2 C0 54(4) 1_555 1_555 1_555 no RU6 H2 C41 127(7) 1_555 1_555 1_555 no RU6 H2 O22 132(6) 1_555 1_555 4_556 no RU4 H2 C43 54(3) 1_555 1_555 1_555 no RU4 H2 H2 98(4) 1_555 1_555 6_557 no RU4 H2 C62 158(7) 1_555 1_555 1_555 no RU4 H2 C61 116(6) 1_555 1_555 6_557 no RU4 H2 C0 56(3) 1_555 1_555 1_555 no RU4 H2 C41 46(3) 1_555 1_555 1_555 no RU4 H2 O22 114(6) 1_555 1_555 4_556 no C43 H2 H2 99(3) 1_555 1_555 6_557 no C43 H2 C62 123(6) 1_555 1_555 1_555 no C43 H2 C61 163(6) 1_555 1_555 6_557 no C43 H2 C0 103(5) 1_555 1_555 1_555 no C43 H2 C41 70(3) 1_555 1_555 1_555 no C43 H2 O22 78(4) 1_555 1_555 4_556 no H2 H2 C62 60(3) 6_557 1_555 1_555 no H2 H2 C61 95(3) 6_557 1_555 6_557 no H2 H2 C0 63(3) 6_557 1_555 1_555 no H2 H2 C41 143(3) 6_557 1_555 1_555 no H2 H2 O22 135(2) 6_557 1_555 4_556 no C62 H2 C61 70(3) 1_555 1_555 6_557 no C62 H2 C0 109(5) 1_555 1_555 1_555 no C62 H2 C41 154(6) 1_555 1_555 1_555 no C62 H2 O22 83(4) 1_555 1_555 4_556 no C61 H2 C0 77(4) 6_557 1_555 1_555 no C61 H2 C41 93(4) 6_557 1_555 1_555 no C61 H2 O22 95(4) 6_557 1_555 4_556 no C0 H2 C41 85(4) 1_555 1_555 1_555 no C0 H2 O22 160(6) 1_555 1_555 4_556 no C41 H2 O22 77(3) 1_555 1_555 4_556 no CL2 C71 CL1 92(1) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O41 O41 2.93(2) 1_555 6_556 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Yasuo Wakatsuki ' _publ_contact_author_address ; The Institute of Physical and Chemical Research (RIKEN) Wako, Saitama 351-0198, JAPAN ; _publ_contact_author_email ' waky@postman.riken.go.jp ' _publ_contact_author_fax ' +81-48-462-4665 ' _publ_contact_author_phone ' +81-48-467-9390 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Am. Chem. Soc.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; Reduction of Sulfur Oxide on a Hexanuclear Ruthenium Complex with Concomitant Cluster-Skeletal Change ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' Teiji CHIHARA ' ? ; The Institute of Physical and Chemical Research (RIKEN) Wako, Saitama 351-0198, JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #=====================================================================END data_Ru6C(CO)16S #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jun 16 12:46:54 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1098.66 _chemical_formula_analytical ? _chemical_formula_sum 'C17 O16 S Ru6 ' _chemical_formula_moiety 'C17 O16 S Ru6 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 8.8781(4) _cell_length_b 10.6179(5) _cell_length_c 15.124(1) _cell_angle_alpha 83.354(5) _cell_angle_beta 80.280(4) _cell_angle_gamma 74.894(3) _cell_volume 1352.8(1) _cell_formula_units_Z 2 _cell_measurement_temperature 294.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 30.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'rod' _exptl_crystal_colour 'dark-purple' _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.110 _exptl_crystal_density_diffrn 2.697 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1020.00 _exptl_absorpt_coefficient_mu 3.415 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.763 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 294.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Phillips sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Nonius CAD 4' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 0 6 2 5 2 -2 0 6 _diffrn_reflns_number 8345 _reflns_number_total 7874 _reflns_number_gt 6279 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_av_sigmaI/netI 0.042 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.01984 _diffrn_orient_matrix_UB_12 0.07951 _diffrn_orient_matrix_UB_13 -0.04298 _diffrn_orient_matrix_UB_21 -0.03116 _diffrn_orient_matrix_UB_22 0.05691 _diffrn_orient_matrix_UB_23 0.05162 _diffrn_orient_matrix_UB_31 0.11207 _diffrn_orient_matrix_UB_32 0.00445 _diffrn_orient_matrix_UB_33 -0.00350 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.55017(3) 0.58153(3) 0.73896(2) 0.04603(8) Uani 1.00 d . . . Ru2 Ru 0.73904(3) 0.36187(3) 0.82538(2) 0.03778(7) Uani 1.00 d . . . Ru3 Ru 0.73260(3) 0.36416(2) 0.64930(2) 0.03448(6) Uani 1.00 d . . . Ru4 Ru 0.74859(3) 0.08969(2) 0.66215(2) 0.03166(6) Uani 1.00 d . . . Ru5 Ru 0.75179(3) 0.08946(3) 0.85411(2) 0.03680(6) Uani 1.00 d . . . Ru6 Ru 0.97732(3) 0.18148(2) 0.72469(2) 0.03191(6) Uani 1.00 d . . . S S 0.8188(1) 0.51541(8) 0.71669(7) 0.0485(2) Uani 1.00 d . . . O11 O 0.5040(5) 0.7899(4) 0.8671(3) 0.095(1) Uani 1.00 d . . . O12 O 0.5115(5) 0.7814(4) 0.5791(3) 0.094(1) Uani 1.00 d . . . O13 O 0.1980(4) 0.5792(4) 0.7735(3) 0.095(1) Uani 1.00 d . . . O21 O 0.9040(5) 0.4090(5) 0.9772(3) 0.107(2) Uani 1.00 d . . . O22 O 0.4225(4) 0.4165(4) 0.9439(2) 0.079(1) Uani 1.00 d . . . O31 O 0.8853(5) 0.4192(4) 0.4569(2) 0.088(1) Uani 1.00 d . . . O32 O 0.4128(4) 0.4059(4) 0.5923(3) 0.082(1) Uani 1.00 d . . . O41 O 0.8362(4) 0.1176(4) 0.4591(2) 0.072(1) Uani 1.00 d . . . O42 O 0.4189(4) 0.0612(4) 0.6585(3) 0.098(1) Uani 1.00 d . . . O43 O 0.8970(4) -0.2025(3) 0.6727(2) 0.0710(10) Uani 1.00 d . . . O51 O 0.4107(4) 0.0981(4) 0.9262(3) 0.083(1) Uani 1.00 d . . . O52 O 0.8621(5) -0.2079(3) 0.8811(3) 0.082(1) Uani 1.00 d . . . O53 O 0.8507(5) 0.1202(5) 1.0321(2) 0.093(1) Uani 1.00 d . . . O61 O 1.1976(4) 0.2953(4) 0.8088(3) 0.095(1) Uani 1.00 d . . . O62 O 1.1589(4) 0.2023(4) 0.5356(2) 0.084(1) Uani 1.00 d . . . O63 O 1.1676(3) -0.0971(3) 0.7611(2) 0.0652(9) Uani 1.00 d . . . C0 C 0.7282(3) 0.2226(3) 0.7490(2) 0.0306(7) Uani 1.00 d . . . C11 C 0.5201(5) 0.7137(4) 0.8190(4) 0.063(1) Uani 1.00 d . . . C12 C 0.5213(5) 0.7066(4) 0.6397(3) 0.063(1) Uani 1.00 d . . . C13 C 0.3276(5) 0.5762(4) 0.7613(3) 0.057(1) Uani 1.00 d . . . C21 C 0.8394(5) 0.3927(5) 0.9216(3) 0.066(1) Uani 1.00 d . . . C22 C 0.5373(5) 0.4074(4) 0.8945(3) 0.054(1) Uani 1.00 d . . . C31 C 0.8251(5) 0.4001(4) 0.5273(3) 0.056(1) Uani 1.00 d . . . C32 C 0.5296(5) 0.3997(4) 0.6165(3) 0.052(1) Uani 1.00 d . . . C41 C 0.8039(4) 0.1103(4) 0.5351(2) 0.0457(9) Uani 1.00 d . . . C42 C 0.5417(4) 0.0736(4) 0.6590(3) 0.054(1) Uani 1.00 d . . . C43 C 0.8419(5) -0.0947(3) 0.6702(2) 0.0456(9) Uani 1.00 d . . . C51 C 0.5386(5) 0.0917(4) 0.9006(3) 0.052(1) Uani 1.00 d . . . C52 C 0.8216(5) -0.0990(4) 0.8702(3) 0.053(1) Uani 1.00 d . . . C53 C 0.8140(5) 0.1108(5) 0.9652(3) 0.060(1) Uani 1.00 d . . . C61 C 1.1102(5) 0.2559(4) 0.7793(3) 0.058(1) Uani 1.00 d . . . C62 C 1.0863(4) 0.1992(4) 0.6048(3) 0.053(1) Uani 1.00 d . . . C63 C 1.0897(4) 0.0060(4) 0.7515(3) 0.0448(9) Uani 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.0379(1) 0.0291(1) 0.0668(2) -0.0005(1) -0.0037(1) -0.0093(1) Ru2 0.0374(1) 0.0356(1) 0.0395(1) -0.0043(1) -0.0043(1) -0.0123(1) Ru3 0.0331(1) 0.0290(1) 0.0362(1) -0.00100(9) -0.00341(9) 0.00087(9) Ru4 0.0269(1) 0.0324(1) 0.0350(1) -0.00582(9) -0.00145(9) -0.00775(9) Ru5 0.0356(1) 0.0386(1) 0.0322(1) -0.0066(1) -0.00169(9) 0.00298(10) Ru6 0.0250(1) 0.0314(1) 0.0377(1) -0.00429(8) -0.00388(9) -0.00284(9) S 0.0387(4) 0.0333(4) 0.0721(6) -0.0095(3) -0.0019(4) -0.0062(4) O11 0.086(3) 0.075(2) 0.126(3) -0.006(2) -0.011(2) -0.054(2) O12 0.091(3) 0.069(2) 0.107(3) -0.004(2) -0.014(2) 0.018(2) O13 0.048(2) 0.081(3) 0.151(4) -0.009(2) -0.006(2) -0.015(3) O21 0.108(3) 0.128(4) 0.097(3) -0.014(3) -0.049(3) -0.051(3) O22 0.062(2) 0.080(2) 0.075(2) -0.002(2) 0.026(2) -0.016(2) O31 0.085(2) 0.091(3) 0.056(2) 0.006(2) 0.018(2) 0.023(2) O32 0.050(2) 0.090(2) 0.105(3) 0.006(2) -0.039(2) -0.023(2) O41 0.084(2) 0.084(2) 0.043(2) -0.014(2) 0.002(2) -0.013(2) O42 0.040(2) 0.119(3) 0.145(4) -0.026(2) -0.011(2) -0.035(3) O43 0.089(2) 0.036(1) 0.079(2) -0.008(1) 0.000(2) -0.006(1) O51 0.041(2) 0.098(3) 0.091(2) -0.010(2) 0.009(2) 0.030(2) O52 0.091(3) 0.048(2) 0.096(3) -0.007(2) -0.012(2) 0.012(2) O53 0.103(3) 0.126(3) 0.053(2) -0.017(3) -0.034(2) -0.011(2) O61 0.067(2) 0.081(2) 0.156(4) -0.016(2) -0.050(2) -0.039(3) O62 0.051(2) 0.123(3) 0.059(2) -0.008(2) 0.009(1) 0.011(2) O63 0.051(2) 0.045(2) 0.086(2) 0.007(1) -0.007(2) 0.005(1) C0 0.029(1) 0.028(1) 0.033(1) -0.005(1) -0.001(1) -0.003(1) C11 0.053(2) 0.041(2) 0.092(3) -0.004(2) -0.006(2) -0.018(2) C12 0.056(2) 0.040(2) 0.082(3) 0.004(2) -0.005(2) -0.008(2) C13 0.046(2) 0.042(2) 0.078(3) -0.005(2) -0.004(2) -0.010(2) C21 0.059(3) 0.073(3) 0.068(3) -0.005(2) -0.015(2) -0.032(2) C22 0.057(2) 0.050(2) 0.050(2) -0.003(2) 0.001(2) -0.015(2) C31 0.051(2) 0.053(2) 0.049(2) 0.003(2) -0.002(2) 0.007(2) C32 0.050(2) 0.051(2) 0.050(2) 0.003(2) -0.017(2) -0.004(2) C41 0.043(2) 0.047(2) 0.046(2) -0.007(1) -0.003(1) -0.009(1) C42 0.034(2) 0.056(2) 0.071(3) -0.008(2) -0.001(2) -0.021(2) C43 0.052(2) 0.038(2) 0.048(2) -0.017(1) 0.000(2) -0.008(1) C51 0.051(2) 0.049(2) 0.049(2) -0.011(2) 0.000(2) 0.012(2) C52 0.049(2) 0.048(2) 0.057(2) -0.012(2) -0.003(2) 0.005(2) C53 0.059(2) 0.068(3) 0.045(2) -0.002(2) -0.006(2) -0.002(2) C61 0.042(2) 0.047(2) 0.088(3) -0.002(2) -0.022(2) -0.018(2) C62 0.036(2) 0.070(3) 0.045(2) -0.005(2) -0.001(1) 0.005(2) C63 0.036(2) 0.044(2) 0.052(2) -0.007(1) -0.006(1) -0.005(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00036|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0057(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6279 _refine_ls_number_parameters 362 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0219 _refine_ls_R_factor_gt 0.0219 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0346 _refine_ls_wR_factor_gt 0.0346 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.259 _refine_ls_shift/su_max 0.1420 _refine_ls_shift/su_mean 0.0040 _refine_diff_density_min -0.52 _refine_diff_density_max 0.45 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag RU1 RU2 2.8205(4) 1_555 1_555 yes RU1 RU3 2.7970(4) 1_555 1_555 yes RU1 S 2.2817(9) 1_555 1_555 yes RU1 O11 3.012(4) 1_555 1_555 yes RU1 O12 3.030(4) 1_555 1_555 yes RU1 C11 1.896(5) 1_555 1_555 yes RU1 C12 1.890(5) 1_555 1_555 yes RU1 C13 1.962(4) 1_555 1_555 yes RU1 C22 2.824(4) 1_555 1_555 yes RU1 C32 2.884(4) 1_555 1_555 yes RU2 RU3 2.6704(4) 1_555 1_555 yes RU2 RU5 2.8501(4) 1_555 1_555 yes RU2 RU6 2.8175(3) 1_555 1_555 yes RU2 S 2.335(1) 1_555 1_555 yes RU2 O22 3.023(3) 1_555 1_555 yes RU2 C0 2.009(3) 1_555 1_555 yes RU2 C21 1.928(6) 1_555 1_555 yes RU2 C22 1.889(4) 1_555 1_555 yes RU3 RU4 2.8660(4) 1_555 1_555 yes RU3 RU6 2.8126(3) 1_555 1_555 yes RU3 S 2.342(1) 1_555 1_555 yes RU3 O32 3.014(4) 1_555 1_555 yes RU3 C0 2.006(3) 1_555 1_555 yes RU3 C31 1.927(4) 1_555 1_555 yes RU3 C32 1.882(4) 1_555 1_555 yes RU4 RU5 2.9079(4) 1_555 1_555 yes RU4 RU6 2.8038(4) 1_555 1_555 yes RU4 O42 3.030(4) 1_555 1_555 yes RU4 C0 1.991(3) 1_555 1_555 yes RU4 C41 1.903(4) 1_555 1_555 yes RU4 C42 1.897(4) 1_555 1_555 yes RU4 C43 1.915(3) 1_555 1_555 yes RU5 RU6 2.8371(4) 1_555 1_555 yes RU5 O51 3.022(3) 1_555 1_555 yes RU5 C0 2.001(3) 1_555 1_555 yes RU5 C51 1.899(4) 1_555 1_555 yes RU5 C52 1.934(4) 1_555 1_555 yes RU5 C53 1.909(5) 1_555 1_555 yes RU6 C0 2.115(3) 1_555 1_555 yes RU6 C61 1.915(5) 1_555 1_555 yes RU6 C62 1.919(4) 1_555 1_555 yes RU6 C63 1.904(3) 1_555 1_555 yes O11 C11 1.115(7) 1_555 1_555 yes O12 C12 1.141(6) 1_555 1_555 yes O13 O61 3.000(6) 1_555 1_455 yes O13 C13 1.126(6) 1_555 1_555 yes O21 C21 1.146(8) 1_555 1_555 yes O22 C22 1.147(5) 1_555 1_555 yes O31 O32 2.965(5) 1_555 2_666 yes O31 C31 1.128(5) 1_555 1_555 yes O32 C32 1.141(6) 1_555 1_555 yes O41 C41 1.135(5) 1_555 1_555 yes O42 C42 1.133(6) 1_555 1_555 yes O43 C43 1.120(4) 1_555 1_555 yes O51 C51 1.123(5) 1_555 1_555 yes O52 C52 1.120(5) 1_555 1_555 yes O53 C53 1.136(6) 1_555 1_555 yes O61 C61 1.143(7) 1_555 1_555 yes O62 C62 1.135(5) 1_555 1_555 yes O63 C63 1.140(4) 1_555 1_555 yes C11 C12 2.719(8) 1_555 1_555 yes C11 C13 2.813(8) 1_555 1_555 yes C12 C13 2.800(6) 1_555 1_555 yes C21 C22 2.743(7) 1_555 1_555 yes C31 C32 2.741(6) 1_555 1_555 yes C31 C62 3.011(5) 1_555 1_555 yes C41 C42 2.813(5) 1_555 1_555 yes C41 C43 2.801(5) 1_555 1_555 yes C42 C43 2.815(5) 1_555 1_555 yes C43 C52 2.995(6) 1_555 1_555 yes C51 C52 2.793(5) 1_555 1_555 yes C51 C53 2.842(7) 1_555 1_555 yes C52 C53 2.768(7) 1_555 1_555 yes C61 C62 2.827(7) 1_555 1_555 yes C61 C63 2.791(6) 1_555 1_555 yes C62 C63 2.841(5) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag RU2 RU1 RU3 56.765(9) 1_555 1_555 1_555 yes RU2 RU1 S 53.19(2) 1_555 1_555 1_555 yes RU2 RU1 O11 102.44(8) 1_555 1_555 1_555 yes RU2 RU1 O12 149.13(7) 1_555 1_555 1_555 yes RU2 RU1 C11 102.9(1) 1_555 1_555 1_555 yes RU2 RU1 C12 150.2(1) 1_555 1_555 1_555 yes RU2 RU1 C13 111.2(1) 1_555 1_555 1_555 yes RU2 RU1 C22 39.10(8) 1_555 1_555 1_555 yes RU2 RU1 C32 85.15(7) 1_555 1_555 1_555 yes RU3 RU1 S 53.78(3) 1_555 1_555 1_555 yes RU3 RU1 O11 152.31(8) 1_555 1_555 1_555 yes RU3 RU1 O12 99.12(8) 1_555 1_555 1_555 yes RU3 RU1 C11 152.7(1) 1_555 1_555 1_555 yes RU3 RU1 C12 99.7(1) 1_555 1_555 1_555 yes RU3 RU1 C13 110.2(1) 1_555 1_555 1_555 yes RU3 RU1 C22 86.29(8) 1_555 1_555 1_555 yes RU3 RU1 C32 38.64(8) 1_555 1_555 1_555 yes S RU1 O11 99.84(9) 1_555 1_555 1_555 yes S RU1 O12 97.92(8) 1_555 1_555 1_555 yes S RU1 C11 100.1(1) 1_555 1_555 1_555 yes S RU1 C12 99.2(1) 1_555 1_555 1_555 yes S RU1 C13 161.2(1) 1_555 1_555 1_555 yes S RU1 C22 90.54(9) 1_555 1_555 1_555 yes S RU1 C32 91.15(8) 1_555 1_555 1_555 yes O11 RU1 O12 92.3(1) 1_555 1_555 1_555 yes O11 RU1 C11 0.5(2) 1_555 1_555 1_555 yes O11 RU1 C12 92.2(2) 1_555 1_555 1_555 yes O11 RU1 C13 93.8(2) 1_555 1_555 1_555 yes O11 RU1 C22 85.7(1) 1_555 1_555 1_555 yes O11 RU1 C32 168.9(1) 1_555 1_555 1_555 yes O12 RU1 C11 91.8(2) 1_555 1_555 1_555 yes O12 RU1 C12 1.2(2) 1_555 1_555 1_555 yes O12 RU1 C13 94.4(2) 1_555 1_555 1_555 yes O12 RU1 C22 171.5(1) 1_555 1_555 1_555 yes O12 RU1 C32 84.9(1) 1_555 1_555 1_555 yes C11 RU1 C12 91.8(2) 1_555 1_555 1_555 yes C11 RU1 C13 93.6(2) 1_555 1_555 1_555 yes C11 RU1 C22 86.1(2) 1_555 1_555 1_555 yes C11 RU1 C32 168.6(2) 1_555 1_555 1_555 yes C12 RU1 C13 93.2(2) 1_555 1_555 1_555 yes C12 RU1 C22 170.3(2) 1_555 1_555 1_555 yes C12 RU1 C32 84.7(2) 1_555 1_555 1_555 yes C13 RU1 C22 77.5(2) 1_555 1_555 1_555 yes C13 RU1 C32 75.8(2) 1_555 1_555 1_555 yes C22 RU1 C32 95.5(1) 1_555 1_555 1_555 yes RU1 RU2 RU3 61.17(1) 1_555 1_555 1_555 yes RU1 RU2 RU5 135.81(1) 1_555 1_555 1_555 yes RU1 RU2 RU6 120.71(1) 1_555 1_555 1_555 yes RU1 RU2 S 51.49(2) 1_555 1_555 1_555 yes RU1 RU2 O22 74.57(7) 1_555 1_555 1_555 yes RU1 RU2 C0 99.46(8) 1_555 1_555 1_555 yes RU1 RU2 C21 117.4(1) 1_555 1_555 1_555 yes RU1 RU2 C22 70.6(1) 1_555 1_555 1_555 yes RU3 RU2 RU5 92.66(1) 1_555 1_555 1_555 yes RU3 RU2 RU6 61.592(9) 1_555 1_555 1_555 yes RU3 RU2 S 55.32(3) 1_555 1_555 1_555 yes RU3 RU2 O22 116.12(7) 1_555 1_555 1_555 yes RU3 RU2 C0 48.25(8) 1_555 1_555 1_555 yes RU3 RU2 C21 149.3(1) 1_555 1_555 1_555 yes RU3 RU2 C22 113.8(1) 1_555 1_555 1_555 yes RU5 RU2 RU6 60.072(9) 1_555 1_555 1_555 yes RU5 RU2 S 141.16(3) 1_555 1_555 1_555 yes RU5 RU2 O22 88.82(7) 1_555 1_555 1_555 yes RU5 RU2 C0 44.60(8) 1_555 1_555 1_555 yes RU5 RU2 C21 103.2(1) 1_555 1_555 1_555 yes RU5 RU2 C22 92.3(1) 1_555 1_555 1_555 yes RU6 RU2 S 83.61(2) 1_555 1_555 1_555 yes RU6 RU2 O22 147.70(8) 1_555 1_555 1_555 yes RU6 RU2 C0 48.51(8) 1_555 1_555 1_555 yes RU6 RU2 C21 104.0(1) 1_555 1_555 1_555 yes RU6 RU2 C22 150.4(1) 1_555 1_555 1_555 yes S RU2 O22 123.14(7) 1_555 1_555 1_555 yes S RU2 C0 101.59(8) 1_555 1_555 1_555 yes S RU2 C21 98.3(2) 1_555 1_555 1_555 yes S RU2 C22 119.1(1) 1_555 1_555 1_555 yes O22 RU2 C0 103.9(1) 1_555 1_555 1_555 yes O22 RU2 C21 90.6(2) 1_555 1_555 1_555 yes O22 RU2 C22 4.1(1) 1_555 1_555 1_555 yes C0 RU2 C21 142.9(2) 1_555 1_555 1_555 yes C0 RU2 C22 105.0(2) 1_555 1_555 1_555 yes C21 RU2 C22 91.9(2) 1_555 1_555 1_555 yes RU1 RU3 RU2 62.06(1) 1_555 1_555 1_555 yes RU1 RU3 RU4 136.38(1) 1_555 1_555 1_555 yes RU1 RU3 RU6 121.74(1) 1_555 1_555 1_555 yes RU1 RU3 S 51.80(2) 1_555 1_555 1_555 yes RU1 RU3 O32 76.41(8) 1_555 1_555 1_555 yes RU1 RU3 C0 100.32(8) 1_555 1_555 1_555 yes RU1 RU3 C31 116.0(1) 1_555 1_555 1_555 yes RU1 RU3 C32 73.2(1) 1_555 1_555 1_555 yes RU2 RU3 RU4 92.10(1) 1_555 1_555 1_555 yes RU2 RU3 RU6 61.779(9) 1_555 1_555 1_555 yes RU2 RU3 S 55.04(3) 1_555 1_555 1_555 yes RU2 RU3 O32 116.50(7) 1_555 1_555 1_555 yes RU2 RU3 C0 48.37(9) 1_555 1_555 1_555 yes RU2 RU3 C31 148.8(1) 1_555 1_555 1_555 yes RU2 RU3 C32 114.9(1) 1_555 1_555 1_555 yes RU4 RU3 RU6 59.166(9) 1_555 1_555 1_555 yes RU4 RU3 S 140.15(3) 1_555 1_555 1_555 yes RU4 RU3 O32 86.69(8) 1_555 1_555 1_555 yes RU4 RU3 C0 43.99(9) 1_555 1_555 1_555 yes RU4 RU3 C31 104.1(1) 1_555 1_555 1_555 yes RU4 RU3 C32 89.6(1) 1_555 1_555 1_555 yes RU6 RU3 S 83.58(2) 1_555 1_555 1_555 yes RU6 RU3 O32 144.90(8) 1_555 1_555 1_555 yes RU6 RU3 C0 48.62(8) 1_555 1_555 1_555 yes RU6 RU3 C31 104.0(1) 1_555 1_555 1_555 yes RU6 RU3 C32 147.3(1) 1_555 1_555 1_555 yes S RU3 O32 126.00(8) 1_555 1_555 1_555 yes S RU3 C0 101.44(10) 1_555 1_555 1_555 yes S RU3 C31 97.8(1) 1_555 1_555 1_555 yes S RU3 C32 122.7(1) 1_555 1_555 1_555 yes O32 RU3 C0 101.8(1) 1_555 1_555 1_555 yes O32 RU3 C31 91.2(1) 1_555 1_555 1_555 yes O32 RU3 C32 3.3(1) 1_555 1_555 1_555 yes C0 RU3 C31 143.5(1) 1_555 1_555 1_555 yes C0 RU3 C32 103.0(1) 1_555 1_555 1_555 yes C31 RU3 C32 92.0(2) 1_555 1_555 1_555 yes RU3 RU4 RU5 87.56(1) 1_555 1_555 1_555 yes RU3 RU4 RU6 59.467(9) 1_555 1_555 1_555 yes RU3 RU4 O42 107.29(8) 1_555 1_555 1_555 yes RU3 RU4 C0 44.39(8) 1_555 1_555 1_555 yes RU3 RU4 C41 82.8(1) 1_555 1_555 1_555 yes RU3 RU4 C42 106.8(1) 1_555 1_555 1_555 yes RU3 RU4 C43 158.0(1) 1_555 1_555 1_555 yes RU5 RU4 RU6 59.532(9) 1_555 1_555 1_555 yes RU5 RU4 O42 101.65(9) 1_555 1_555 1_555 yes RU5 RU4 C0 43.39(8) 1_555 1_555 1_555 yes RU5 RU4 C41 161.8(1) 1_555 1_555 1_555 yes RU5 RU4 C42 102.0(1) 1_555 1_555 1_555 yes RU5 RU4 C43 88.8(1) 1_555 1_555 1_555 yes RU6 RU4 O42 155.31(9) 1_555 1_555 1_555 yes RU6 RU4 C0 48.82(8) 1_555 1_555 1_555 yes RU6 RU4 C41 102.3(1) 1_555 1_555 1_555 yes RU6 RU4 C42 155.3(1) 1_555 1_555 1_555 yes RU6 RU4 C43 100.3(1) 1_555 1_555 1_555 yes O42 RU4 C0 106.7(1) 1_555 1_555 1_555 yes O42 RU4 C41 95.9(2) 1_555 1_555 1_555 yes O42 RU4 C42 0.6(1) 1_555 1_555 1_555 yes O42 RU4 C43 94.7(2) 1_555 1_555 1_555 yes C0 RU4 C41 126.4(1) 1_555 1_555 1_555 yes C0 RU4 C42 106.6(2) 1_555 1_555 1_555 yes C0 RU4 C43 130.0(1) 1_555 1_555 1_555 yes C41 RU4 C42 95.5(2) 1_555 1_555 1_555 yes C41 RU4 C43 94.4(2) 1_555 1_555 1_555 yes C42 RU4 C43 95.2(2) 1_555 1_555 1_555 yes RU2 RU5 RU4 87.68(1) 1_555 1_555 1_555 yes RU2 RU5 RU6 59.394(9) 1_555 1_555 1_555 yes RU2 RU5 O51 100.63(7) 1_555 1_555 1_555 yes RU2 RU5 C0 44.82(9) 1_555 1_555 1_555 yes RU2 RU5 C51 101.6(1) 1_555 1_555 1_555 yes RU2 RU5 C52 164.3(1) 1_555 1_555 1_555 yes RU2 RU5 C53 82.1(1) 1_555 1_555 1_555 yes RU4 RU5 RU6 58.410(9) 1_555 1_555 1_555 yes RU4 RU5 O51 100.72(8) 1_555 1_555 1_555 yes RU4 RU5 C0 43.12(9) 1_555 1_555 1_555 yes RU4 RU5 C51 101.2(1) 1_555 1_555 1_555 yes RU4 RU5 C52 93.5(1) 1_555 1_555 1_555 yes RU4 RU5 C53 161.0(1) 1_555 1_555 1_555 yes RU6 RU5 O51 149.14(7) 1_555 1_555 1_555 yes RU6 RU5 C0 48.13(8) 1_555 1_555 1_555 yes RU6 RU5 C51 150.2(1) 1_555 1_555 1_555 yes RU6 RU5 C52 108.2(1) 1_555 1_555 1_555 yes RU6 RU5 C53 102.6(1) 1_555 1_555 1_555 yes O51 RU5 C0 101.0(1) 1_555 1_555 1_555 yes O51 RU5 C51 1.1(1) 1_555 1_555 1_555 yes O51 RU5 C52 94.5(1) 1_555 1_555 1_555 yes O51 RU5 C53 96.9(2) 1_555 1_555 1_555 yes C0 RU5 C51 102.0(1) 1_555 1_555 1_555 yes C0 RU5 C52 135.8(2) 1_555 1_555 1_555 yes C0 RU5 C53 126.1(2) 1_555 1_555 1_555 yes C51 RU5 C52 93.5(2) 1_555 1_555 1_555 yes C51 RU5 C53 96.5(2) 1_555 1_555 1_555 yes C52 RU5 C53 92.1(2) 1_555 1_555 1_555 yes RU2 RU6 RU3 56.629(9) 1_555 1_555 1_555 yes RU2 RU6 RU4 90.39(1) 1_555 1_555 1_555 yes RU2 RU6 RU5 60.534(9) 1_555 1_555 1_555 yes RU2 RU6 C0 45.36(8) 1_555 1_555 1_555 yes RU2 RU6 C61 81.9(1) 1_555 1_555 1_555 yes RU2 RU6 C62 130.9(1) 1_555 1_555 1_555 yes RU2 RU6 C63 133.1(1) 1_555 1_555 1_555 yes RU3 RU6 RU4 61.367(9) 1_555 1_555 1_555 yes RU3 RU6 RU5 90.000(10) 1_555 1_555 1_555 yes RU3 RU6 C0 45.35(7) 1_555 1_555 1_555 yes RU3 RU6 C61 115.0(1) 1_555 1_555 1_555 yes RU3 RU6 C62 81.9(1) 1_555 1_555 1_555 yes RU3 RU6 C63 151.1(1) 1_555 1_555 1_555 yes RU4 RU6 RU5 62.058(10) 1_555 1_555 1_555 yes RU4 RU6 C0 45.12(8) 1_555 1_555 1_555 yes RU4 RU6 C61 172.1(1) 1_555 1_555 1_555 yes RU4 RU6 C62 91.4(1) 1_555 1_555 1_555 yes RU4 RU6 C63 90.0(1) 1_555 1_555 1_555 yes RU5 RU6 C0 44.79(7) 1_555 1_555 1_555 yes RU5 RU6 C61 112.0(1) 1_555 1_555 1_555 yes RU5 RU6 C62 152.6(1) 1_555 1_555 1_555 yes RU5 RU6 C63 78.7(1) 1_555 1_555 1_555 yes C0 RU6 C61 127.1(1) 1_555 1_555 1_555 yes C0 RU6 C62 120.7(1) 1_555 1_555 1_555 yes C0 RU6 C63 117.0(1) 1_555 1_555 1_555 yes C61 RU6 C62 95.0(2) 1_555 1_555 1_555 yes C61 RU6 C63 93.9(2) 1_555 1_555 1_555 yes C62 RU6 C63 96.0(2) 1_555 1_555 1_555 yes RU1 S RU2 75.31(3) 1_555 1_555 1_555 yes RU1 S RU3 74.43(3) 1_555 1_555 1_555 yes RU2 S RU3 69.64(3) 1_555 1_555 1_555 yes RU1 O11 C11 0.8(3) 1_555 1_555 1_555 yes RU1 O12 C12 2.1(3) 1_555 1_555 1_555 yes O61 O13 C13 102.7(3) 1_455 1_555 1_555 yes RU2 O22 C22 6.7(2) 1_555 1_555 1_555 yes O32 O31 C31 90.6(3) 2_666 1_555 1_555 yes RU3 O32 O31 151.0(2) 1_555 1_555 2_666 yes RU3 O32 C32 5.5(2) 1_555 1_555 1_555 yes O31 O32 C32 145.9(4) 2_666 1_555 1_555 yes RU4 O42 C42 1.1(2) 1_555 1_555 1_555 yes RU5 O51 C51 1.9(2) 1_555 1_555 1_555 yes O13 O61 C61 119.6(3) 1_655 1_555 1_555 yes RU2 C0 RU3 83.4(1) 1_555 1_555 1_555 yes RU2 C0 RU4 171.0(2) 1_555 1_555 1_555 yes RU2 C0 RU5 90.6(1) 1_555 1_555 1_555 yes RU2 C0 RU6 86.1(1) 1_555 1_555 1_555 yes RU3 C0 RU4 91.6(1) 1_555 1_555 1_555 yes RU3 C0 RU5 171.1(2) 1_555 1_555 1_555 yes RU3 C0 RU6 86.0(1) 1_555 1_555 1_555 yes RU4 C0 RU5 93.5(1) 1_555 1_555 1_555 yes RU4 C0 RU6 86.06(10) 1_555 1_555 1_555 yes RU5 C0 RU6 87.1(1) 1_555 1_555 1_555 yes RU1 C11 O11 178.7(4) 1_555 1_555 1_555 yes RU1 C11 C12 44.0(1) 1_555 1_555 1_555 yes RU1 C11 C13 44.1(1) 1_555 1_555 1_555 yes O11 C11 C12 137.1(4) 1_555 1_555 1_555 yes O11 C11 C13 136.3(4) 1_555 1_555 1_555 yes C12 C11 C13 60.8(2) 1_555 1_555 1_555 yes RU1 C12 O12 176.7(4) 1_555 1_555 1_555 yes RU1 C12 C11 44.2(1) 1_555 1_555 1_555 yes RU1 C12 C13 44.4(1) 1_555 1_555 1_555 yes O12 C12 C11 135.8(4) 1_555 1_555 1_555 yes O12 C12 C13 138.9(4) 1_555 1_555 1_555 yes C11 C12 C13 61.3(2) 1_555 1_555 1_555 yes RU1 C13 O13 176.8(4) 1_555 1_555 1_555 yes RU1 C13 C11 42.3(1) 1_555 1_555 1_555 yes RU1 C13 C12 42.4(1) 1_555 1_555 1_555 yes O13 C13 C11 135.6(4) 1_555 1_555 1_555 yes O13 C13 C12 135.3(4) 1_555 1_555 1_555 yes C11 C13 C12 58.0(2) 1_555 1_555 1_555 yes RU2 C21 O21 177.6(4) 1_555 1_555 1_555 yes RU2 C21 C22 43.5(1) 1_555 1_555 1_555 yes O21 C21 C22 138.8(4) 1_555 1_555 1_555 yes RU1 C22 RU2 70.3(1) 1_555 1_555 1_555 yes RU1 C22 O22 120.3(3) 1_555 1_555 1_555 yes RU1 C22 C21 94.3(2) 1_555 1_555 1_555 yes RU2 C22 O22 169.2(4) 1_555 1_555 1_555 yes RU2 C22 C21 44.6(1) 1_555 1_555 1_555 yes O22 C22 C21 131.3(4) 1_555 1_555 1_555 yes RU3 C31 O31 177.1(4) 1_555 1_555 1_555 yes RU3 C31 C32 43.3(1) 1_555 1_555 1_555 yes RU3 C31 C62 76.5(1) 1_555 1_555 1_555 yes O31 C31 C32 139.5(4) 1_555 1_555 1_555 yes O31 C31 C62 100.8(3) 1_555 1_555 1_555 yes C32 C31 C62 114.0(2) 1_555 1_555 1_555 yes RU1 C32 RU3 68.2(1) 1_555 1_555 1_555 yes RU1 C32 O32 120.3(3) 1_555 1_555 1_555 yes RU1 C32 C31 91.5(2) 1_555 1_555 1_555 yes RU3 C32 O32 171.2(4) 1_555 1_555 1_555 yes RU3 C32 C31 44.7(1) 1_555 1_555 1_555 yes O32 C32 C31 132.7(3) 1_555 1_555 1_555 yes RU4 C41 O41 177.1(4) 1_555 1_555 1_555 yes RU4 C41 C42 42.2(1) 1_555 1_555 1_555 yes RU4 C41 C43 43.0(1) 1_555 1_555 1_555 yes O41 C41 C42 136.5(4) 1_555 1_555 1_555 yes O41 C41 C43 134.6(3) 1_555 1_555 1_555 yes C42 C41 C43 60.2(1) 1_555 1_555 1_555 yes RU4 C42 O42 178.3(4) 1_555 1_555 1_555 yes RU4 C42 C41 42.3(1) 1_555 1_555 1_555 yes RU4 C42 C43 42.6(1) 1_555 1_555 1_555 yes O42 C42 C41 138.7(4) 1_555 1_555 1_555 yes O42 C42 C43 135.9(4) 1_555 1_555 1_555 yes C41 C42 C43 59.7(1) 1_555 1_555 1_555 yes RU4 C43 O43 178.3(4) 1_555 1_555 1_555 yes RU4 C43 C41 42.6(1) 1_555 1_555 1_555 yes RU4 C43 C42 42.2(1) 1_555 1_555 1_555 yes RU4 C43 C52 91.2(2) 1_555 1_555 1_555 yes O43 C43 C41 135.7(3) 1_555 1_555 1_555 yes O43 C43 C42 137.7(4) 1_555 1_555 1_555 yes O43 C43 C52 90.5(3) 1_555 1_555 1_555 yes C41 C43 C42 60.1(1) 1_555 1_555 1_555 yes C41 C43 C52 132.4(2) 1_555 1_555 1_555 yes C42 C43 C52 96.1(2) 1_555 1_555 1_555 yes RU5 C51 O51 177.1(4) 1_555 1_555 1_555 yes RU5 C51 C52 43.7(1) 1_555 1_555 1_555 yes RU5 C51 C53 41.9(1) 1_555 1_555 1_555 yes O51 C51 C52 139.0(4) 1_555 1_555 1_555 yes O51 C51 C53 139.1(4) 1_555 1_555 1_555 yes C52 C51 C53 58.8(2) 1_555 1_555 1_555 yes RU5 C52 O52 178.7(4) 1_555 1_555 1_555 yes RU5 C52 C43 86.0(2) 1_555 1_555 1_555 yes RU5 C52 C51 42.8(1) 1_555 1_555 1_555 yes RU5 C52 C53 43.6(1) 1_555 1_555 1_555 yes O52 C52 C43 95.3(3) 1_555 1_555 1_555 yes O52 C52 C51 137.0(4) 1_555 1_555 1_555 yes O52 C52 C53 135.2(4) 1_555 1_555 1_555 yes C43 C52 C51 97.5(2) 1_555 1_555 1_555 yes C43 C52 C53 125.8(2) 1_555 1_555 1_555 yes C51 C52 C53 61.5(2) 1_555 1_555 1_555 yes RU5 C53 O53 178.2(5) 1_555 1_555 1_555 yes RU5 C53 C51 41.6(1) 1_555 1_555 1_555 yes RU5 C53 C52 44.3(1) 1_555 1_555 1_555 yes O53 C53 C51 137.8(4) 1_555 1_555 1_555 yes O53 C53 C52 134.0(4) 1_555 1_555 1_555 yes C51 C53 C52 59.7(2) 1_555 1_555 1_555 yes RU6 C61 O61 175.6(4) 1_555 1_555 1_555 yes RU6 C61 C62 42.5(1) 1_555 1_555 1_555 yes RU6 C61 C63 42.9(1) 1_555 1_555 1_555 yes O61 C61 C62 134.4(4) 1_555 1_555 1_555 yes O61 C61 C63 134.2(3) 1_555 1_555 1_555 yes C62 C61 C63 60.7(2) 1_555 1_555 1_555 yes RU6 C62 O62 175.1(3) 1_555 1_555 1_555 yes RU6 C62 C31 97.5(1) 1_555 1_555 1_555 yes RU6 C62 C61 42.4(1) 1_555 1_555 1_555 yes RU6 C62 C63 41.8(1) 1_555 1_555 1_555 yes O62 C62 C31 87.3(3) 1_555 1_555 1_555 yes O62 C62 C61 136.2(4) 1_555 1_555 1_555 yes O62 C62 C63 133.5(3) 1_555 1_555 1_555 yes C31 C62 C61 111.0(2) 1_555 1_555 1_555 yes C31 C62 C63 133.1(2) 1_555 1_555 1_555 yes C61 C62 C63 59.0(1) 1_555 1_555 1_555 yes RU6 C63 O63 173.5(3) 1_555 1_555 1_555 yes RU6 C63 C61 43.2(1) 1_555 1_555 1_555 yes RU6 C63 C62 42.2(1) 1_555 1_555 1_555 yes O63 C63 C61 134.9(3) 1_555 1_555 1_555 yes O63 C63 C62 131.7(3) 1_555 1_555 1_555 yes C61 C63 C62 60.2(2) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag RU1 RU2 2.8205(4) 1_555 1_555 ? RU1 RU3 2.7970(4) 1_555 1_555 ? RU1 O11 3.012(4) 1_555 1_555 ? RU1 O12 3.030(4) 1_555 1_555 ? RU1 C22 2.824(4) 1_555 1_555 ? RU1 C32 2.884(4) 1_555 1_555 ? RU2 RU3 2.6704(4) 1_555 1_555 ? RU2 RU5 2.8501(4) 1_555 1_555 ? RU2 RU6 2.8175(3) 1_555 1_555 ? RU2 O22 3.023(3) 1_555 1_555 ? RU3 RU4 2.8660(4) 1_555 1_555 ? RU3 RU6 2.8126(3) 1_555 1_555 ? RU3 O32 3.014(4) 1_555 1_555 ? RU4 RU5 2.9079(4) 1_555 1_555 ? RU4 RU6 2.8038(4) 1_555 1_555 ? RU4 O42 3.030(4) 1_555 1_555 ? RU5 RU6 2.8371(4) 1_555 1_555 ? RU5 O51 3.022(3) 1_555 1_555 ? O13 O61 3.000(6) 1_555 1_455 ? O31 O32 2.965(5) 1_555 2_666 ? C11 C12 2.719(8) 1_555 1_555 ? C11 C13 2.813(8) 1_555 1_555 ? C12 C13 2.800(6) 1_555 1_555 ? C21 C22 2.743(7) 1_555 1_555 ? C31 C32 2.741(6) 1_555 1_555 ? C31 C62 3.011(5) 1_555 1_555 ? C41 C42 2.813(5) 1_555 1_555 ? C41 C43 2.801(5) 1_555 1_555 ? C42 C43 2.815(5) 1_555 1_555 ? C43 C52 2.995(6) 1_555 1_555 ? C51 C52 2.793(5) 1_555 1_555 ? C51 C53 2.842(7) 1_555 1_555 ? C52 C53 2.768(7) 1_555 1_555 ? C61 C62 2.827(7) 1_555 1_555 ? C61 C63 2.791(6) 1_555 1_555 ? C62 C63 2.841(5) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Yasuo Wakatsuki ' _publ_contact_author_address ; The Institute of Physical and Chemical Research (RIKEN) Wako, Saitama 351-0198, JAPAN ; _publ_contact_author_email ' waky@postman.riken.go.jp ' _publ_contact_author_fax ' +81-48-462-4665 ' _publ_contact_author_phone ' +81-48-467-9390 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Am. Chem. Soc.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; Reduction of Sulfur Oxide on a Hexanuclear Ruthenium Complex with Concomitant Cluster-Skeletal Change ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address' Teiji CHIHARA ' ; The Institute of Physical and Chemical Research (RIKEN) Wako, Saitama 351-0198, JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #================================================================END