# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1697 data_5a #------------------------------------------------------------------------------ _audit_creation_date 'Sat Sep 4 16:55:08 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record 'Mon Sep 7 1999' #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP (Johnson C. K. 1976)' #------------------------------------------------------------------------------ _chemical_compound_source 'prepared by T. Mitsudo et al.' _chemical_name_common Ru(\h6-cot)(dmfm)(PrNH2) _chemical_formula_weight 410.47 _chemical_formula_analytical 'C17 H27 N O4 Ru ' _chemical_formula_sum 'C17 H27 N O4 Ru ' _chemical_formula_moiety 'C17 H27 N O4 Ru ' _chemical_formula_structural 'C17 H27 N O4 Ru ' _chemical_melting_point '70 - 71_C(dec)' #------------------------------------------------------------------------------ _cell_length_a 7.736(4) _cell_length_b 11.418(3) _cell_length_c 21.239(4) _cell_angle_alpha 90 _cell_angle_beta 97.35(3) _cell_angle_gamma 90 _cell_volume 1860(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _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 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848.00 _exptl_absorpt_coefficient_mu 0.860 _exptl_absorpt_correction_type none _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 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -6.07 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 3 1 1 3 1 1 1 _diffrn_reflns_number 4574 _reflns_number_total 4263 _reflns_number_gt 3455 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_av_sigmaI/netI 0.039 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.07383 _diffrn_orient_matrix_UB_12 0.07210 _diffrn_orient_matrix_UB_13 0.00511 _diffrn_orient_matrix_UB_21 -0.02369 _diffrn_orient_matrix_UB_22 0.00726 _diffrn_orient_matrix_UB_23 0.04503 _diffrn_orient_matrix_UB_31 0.10475 _diffrn_orient_matrix_UB_32 -0.04918 _diffrn_orient_matrix_UB_33 0.01414 #------------------------------------------------------------------------------ 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) ; 'N' 'N' 0.006 0.003 ;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) ; #------------------------------------------------------------------------------ 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 Ru Ru 0.53186(3) 0.19470(2) 0.21527(1) 0.03241(6) Uani 1.00 d . . . O(1) O 0.8416(3) 0.1761(2) 0.1002(1) 0.0600(8) Uani 1.00 d . . . O(2) O 0.7979(4) 0.3701(2) 0.0967(1) 0.0691(9) Uani 1.00 d . . . O(3) O 0.9153(3) 0.2968(2) 0.3256(1) 0.0592(7) Uani 1.00 d . . . O(4) O 0.9105(3) 0.1014(2) 0.3335(1) 0.0555(7) Uani 1.00 d . . . N(1) N 0.5537(4) 0.0540(2) 0.1460(1) 0.0444(8) Uani 1.00 d . . . C(1) C 0.7649(4) 0.2763(3) 0.1912(2) 0.0402(8) Uani 1.00 d . . . C(2) C 0.8051(3) 0.1800(3) 0.2350(1) 0.0386(7) Uani 1.00 d . . . C(3) C 0.8045(4) 0.2653(3) 0.1271(2) 0.0472(9) Uani 1.00 d . . . C(4) C 0.841(1) 0.3675(7) 0.0327(3) 0.107(2) Uani 1.00 d . . . C(5) C 0.8806(3) 0.2027(3) 0.3007(2) 0.0431(8) Uani 1.00 d . . . C(6) C 0.9873(6) 0.1111(5) 0.3980(2) 0.076(1) Uani 1.00 d . . . C(7) C 0.4597(5) 0.0920(3) 0.2958(2) 0.056(1) Uani 1.00 d . . . C(8) C 0.3198(4) 0.0909(3) 0.2469(2) 0.056(1) Uani 1.00 d . . . C(9) C 0.2378(4) 0.1820(3) 0.2079(2) 0.0537(10) Uani 1.00 d . . . C(10) C 0.2806(4) 0.2981(3) 0.1957(2) 0.0536(10) Uani 1.00 d . . . C(11) C 0.4216(4) 0.3630(3) 0.2286(2) 0.055(1) Uani 1.00 d . . . C(12) C 0.5029(4) 0.3286(3) 0.2881(2) 0.0513(10) Uani 1.00 d . . . C(13) C 0.4082(5) 0.2836(4) 0.3399(2) 0.065(1) Uani 1.00 d . . . C(14) C 0.4722(5) 0.1612(5) 0.3557(2) 0.071(1) Uani 1.00 d . . . C(15) C 0.4091(5) 0.0309(3) 0.0943(2) 0.055(1) Uani 1.00 d . . . C(16) C 0.3832(6) 0.1290(4) 0.0476(2) 0.067(1) Uani 1.00 d . . . C(17) C 0.2239(8) 0.1092(7) -0.0018(3) 0.099(2) Uani 1.00 d . . . H(1) H 0.775(4) 0.356(3) 0.208(1) 0.048(8) Uiso 1.00 d . . . H(2) H 0.846(4) 0.112(3) 0.219(2) 0.049(8) Uiso 1.00 d . . . H(4a) H 0.820(8) 0.444(6) 0.017(3) 0.139(7) Uiso 1.00 d . . . H(4b) H 0.776(9) 0.315(6) 0.013(3) 0.148(6) Uiso 1.00 d . . . H(4c) H 0.969(9) 0.364(6) 0.037(3) 0.171(5) Uiso 1.00 d . . . H(6a) H 0.911(7) 0.149(5) 0.423(3) 0.124(8) Uiso 1.00 d . . . H(6b) H 1.087(7) 0.151(5) 0.402(2) 0.111(8) Uiso 1.00 d . . . H(6c) H 1.002(8) 0.029(6) 0.416(3) 0.159(7) Uiso 1.00 d . . . H(7) H 0.500(5) 0.019(3) 0.300(2) 0.069(9) Uiso 1.00 d . . . H(8) H 0.291(5) 0.017(4) 0.225(2) 0.075(10) Uiso 1.00 d . . . H(9) H 0.165(5) 0.146(3) 0.172(2) 0.072(9) Uiso 1.00 d . . . H(10) H 0.227(4) 0.334(3) 0.156(2) 0.058(9) Uiso 1.00 d . . . H(11) H 0.458(5) 0.430(3) 0.207(2) 0.063(9) Uiso 1.00 d . . . H(12) H 0.597(5) 0.369(3) 0.298(2) 0.056(9) Uiso 1.00 d . . . H(13a) H 0.290(5) 0.283(3) 0.328(2) 0.064(9) Uiso 1.00 d . . . H(13b) H 0.423(5) 0.337(4) 0.377(2) 0.074(9) Uiso 1.00 d . . . H(14a) H 0.404(5) 0.124(3) 0.387(2) 0.068(9) Uiso 1.00 d . . . H(14b) H 0.580(6) 0.159(4) 0.376(2) 0.083(10) Uiso 1.00 d . . . H(15a) H 0.429(5) -0.041(3) 0.074(2) 0.066(9) Uiso 1.00 d . . . H(15b) H 0.302(4) 0.016(3) 0.117(2) 0.051(8) Uiso 1.00 d . . . H(16a) H 0.489(5) 0.134(4) 0.023(2) 0.080(10) Uiso 1.00 d . . . H(16b) H 0.370(5) 0.199(4) 0.070(2) 0.067(9) Uiso 1.00 d . . . H(17a) H 0.220(7) 0.168(5) -0.030(3) 0.111(8) Uiso 1.00 d . . . H(17b) H 0.234(8) 0.019(6) -0.027(3) 0.174(6) Uiso 1.00 d . . . H(17c) H 0.128(7) 0.096(5) 0.019(3) 0.121(8) Uiso 1.00 d . . . H(18a) H 0.649(5) 0.070(3) 0.127(2) 0.071(9) Uiso 1.00 d . . . H(18b) H 0.573(4) -0.005(3) 0.167(2) 0.040(8) 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 Ru 0.0224(1) 0.0264(1) 0.0485(1) -0.00073(9) 0.00501(8) -0.0014(1) O(1) 0.050(1) 0.071(2) 0.062(2) 0.001(1) 0.017(1) -0.009(1) O(2) 0.080(2) 0.066(2) 0.063(2) -0.006(1) 0.016(1) 0.016(1) O(3) 0.054(1) 0.049(1) 0.070(2) -0.007(1) -0.010(1) -0.016(1) O(4) 0.054(1) 0.050(1) 0.059(1) 0.007(1) -0.009(1) 0.001(1) N(1) 0.042(1) 0.032(1) 0.058(2) -0.001(1) 0.001(1) -0.004(1) C(1) 0.030(1) 0.036(2) 0.056(2) -0.006(1) 0.008(1) -0.002(1) C(2) 0.022(1) 0.037(2) 0.057(2) 0.000(1) 0.005(1) -0.008(1) C(3) 0.030(1) 0.055(2) 0.057(2) -0.007(1) 0.004(1) 0.002(2) C(4) 0.137(5) 0.122(5) 0.063(3) -0.015(4) 0.019(3) 0.025(3) C(5) 0.025(1) 0.047(2) 0.057(2) -0.001(1) 0.003(1) -0.006(2) C(6) 0.068(3) 0.094(4) 0.060(3) 0.003(3) -0.017(2) 0.005(2) C(7) 0.050(2) 0.050(2) 0.072(3) 0.009(2) 0.020(2) 0.016(2) C(8) 0.037(2) 0.053(2) 0.080(3) -0.012(2) 0.021(2) 0.004(2) C(9) 0.023(1) 0.065(2) 0.073(2) -0.004(1) 0.009(1) -0.004(2) C(10) 0.036(2) 0.060(2) 0.065(2) 0.021(2) 0.009(1) 0.009(2) C(11) 0.048(2) 0.033(2) 0.088(3) 0.014(1) 0.022(2) -0.001(2) C(12) 0.036(2) 0.043(2) 0.075(2) 0.004(1) 0.010(2) -0.018(2) C(13) 0.045(2) 0.085(3) 0.065(2) 0.011(2) 0.012(2) -0.016(2) C(14) 0.051(2) 0.105(4) 0.058(2) 0.019(2) 0.013(2) 0.013(2) C(15) 0.054(2) 0.047(2) 0.061(2) -0.007(2) -0.002(2) -0.015(2) C(16) 0.069(3) 0.070(3) 0.060(2) 0.005(2) -0.005(2) -0.005(2) C(17) 0.079(3) 0.128(5) 0.081(4) 0.008(4) -0.025(3) 0.000(3) #------------------------------------------------------------------------------ _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 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0051(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3455 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0280 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0282 _refine_ls_wR_factor_gt 0.0282 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.64 _refine_diff_density_max 0.57 #------------------------------------------------------------------------------ _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 Ru N(1) 2.200(3) 1_555 1_555 yes Ru C(1) 2.149(3) 1_555 1_555 yes Ru C(2) 2.109(3) 1_555 1_555 yes Ru C(7) 2.204(4) 1_555 1_555 yes Ru C(8) 2.197(3) 1_555 1_555 yes Ru C(9) 2.265(3) 1_555 1_555 yes Ru C(10) 2.266(3) 1_555 1_555 yes Ru C(11) 2.136(3) 1_555 1_555 yes Ru C(12) 2.206(3) 1_555 1_555 yes O(1) C(3) 1.220(4) 1_555 1_555 yes O(2) C(3) 1.358(4) 1_555 1_555 yes O(2) C(4) 1.441(6) 1_555 1_555 yes O(3) C(5) 1.212(4) 1_555 1_555 yes O(4) C(5) 1.355(4) 1_555 1_555 yes O(4) C(6) 1.425(5) 1_555 1_555 yes N(1) C(15) 1.486(4) 1_555 1_555 yes N(1) H(18a) 0.90(4) 1_555 1_555 no N(1) H(18b) 0.82(3) 1_555 1_555 no C(1) C(2) 1.448(4) 1_555 1_555 yes C(1) C(3) 1.437(4) 1_555 1_555 yes C(1) H(1) 0.98(3) 1_555 1_555 no C(2) C(5) 1.466(4) 1_555 1_555 yes C(2) H(2) 0.92(3) 1_555 1_555 no C(4) H(4a) 0.94(6) 1_555 1_555 no C(4) H(4b) 0.86(6) 1_555 1_555 no C(4) H(4c) 0.99(7) 1_555 1_555 no C(6) H(6a) 0.95(5) 1_555 1_555 no C(6) H(6b) 0.89(5) 1_555 1_555 no C(6) H(6c) 1.02(7) 1_555 1_555 no C(7) C(8) 1.401(5) 1_555 1_555 yes C(7) C(14) 1.491(6) 1_555 1_555 yes C(7) H(7) 0.89(4) 1_555 1_555 no C(8) C(9) 1.426(5) 1_555 1_555 yes C(8) H(8) 0.97(4) 1_555 1_555 no C(9) C(10) 1.399(5) 1_555 1_555 yes C(9) H(9) 0.99(4) 1_555 1_555 no C(10) C(11) 1.426(5) 1_555 1_555 yes C(10) H(10) 0.97(3) 1_555 1_555 no C(11) C(12) 1.394(5) 1_555 1_555 yes C(11) H(11) 0.95(4) 1_555 1_555 no C(12) C(13) 1.490(5) 1_555 1_555 yes C(12) H(12) 0.87(3) 1_555 1_555 no C(13) C(14) 1.506(6) 1_555 1_555 yes C(13) H(13a) 0.92(4) 1_555 1_555 no C(13) H(13b) 1.00(4) 1_555 1_555 no C(14) H(14a) 1.00(4) 1_555 1_555 no C(14) H(14b) 0.89(4) 1_555 1_555 no C(15) C(16) 1.492(6) 1_555 1_555 yes C(15) H(15a) 0.95(4) 1_555 1_555 no C(15) H(15b) 1.02(3) 1_555 1_555 no C(16) C(17) 1.530(6) 1_555 1_555 yes C(16) H(16a) 1.03(4) 1_555 1_555 no C(16) H(16b) 0.95(4) 1_555 1_555 no C(17) H(17a) 0.90(5) 1_555 1_555 no C(17) H(17b) 1.17(7) 1_555 1_555 no C(17) H(17c) 0.93(5) 1_555 1_555 no #------------------------------------------------------------------------------ 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 N(1) Ru C(1) 91.1(1) 1_555 1_555 1_555 yes N(1) Ru C(2) 85.1(1) 1_555 1_555 1_555 yes N(1) Ru C(7) 100.4(1) 1_555 1_555 1_555 yes N(1) Ru C(8) 86.3(1) 1_555 1_555 1_555 yes N(1) Ru C(9) 94.0(1) 1_555 1_555 1_555 yes N(1) Ru C(10) 113.3(1) 1_555 1_555 1_555 yes N(1) Ru C(11) 144.3(1) 1_555 1_555 1_555 yes N(1) Ru C(12) 176.8(1) 1_555 1_555 1_555 yes C(1) Ru C(2) 39.8(1) 1_555 1_555 1_555 yes C(1) Ru C(7) 136.0(1) 1_555 1_555 1_555 yes C(1) Ru C(8) 171.4(1) 1_555 1_555 1_555 yes C(1) Ru C(9) 151.3(1) 1_555 1_555 1_555 yes C(1) Ru C(10) 117.2(1) 1_555 1_555 1_555 yes C(1) Ru C(11) 90.2(1) 1_555 1_555 1_555 yes C(1) Ru C(12) 91.7(1) 1_555 1_555 1_555 yes C(2) Ru C(7) 98.7(1) 1_555 1_555 1_555 yes C(2) Ru C(8) 131.7(1) 1_555 1_555 1_555 yes C(2) Ru C(9) 168.9(1) 1_555 1_555 1_555 yes C(2) Ru C(10) 153.2(1) 1_555 1_555 1_555 yes C(2) Ru C(11) 116.9(1) 1_555 1_555 1_555 yes C(2) Ru C(12) 96.0(1) 1_555 1_555 1_555 yes C(7) Ru C(8) 37.1(1) 1_555 1_555 1_555 yes C(7) Ru C(9) 70.6(1) 1_555 1_555 1_555 yes C(7) Ru C(10) 97.1(1) 1_555 1_555 1_555 yes C(7) Ru C(11) 103.3(1) 1_555 1_555 1_555 yes C(7) Ru C(12) 76.5(1) 1_555 1_555 1_555 yes C(8) Ru C(9) 37.2(1) 1_555 1_555 1_555 yes C(8) Ru C(10) 71.4(1) 1_555 1_555 1_555 yes C(8) Ru C(11) 96.8(1) 1_555 1_555 1_555 yes C(8) Ru C(12) 90.7(1) 1_555 1_555 1_555 yes C(9) Ru C(10) 36.0(1) 1_555 1_555 1_555 yes C(9) Ru C(11) 69.6(1) 1_555 1_555 1_555 yes C(9) Ru C(12) 84.4(1) 1_555 1_555 1_555 yes C(10) Ru C(11) 37.6(1) 1_555 1_555 1_555 yes C(10) Ru C(12) 66.8(1) 1_555 1_555 1_555 yes C(11) Ru C(12) 37.4(1) 1_555 1_555 1_555 yes C(3) O(2) C(4) 115.6(4) 1_555 1_555 1_555 yes C(5) O(4) C(6) 116.8(3) 1_555 1_555 1_555 yes Ru N(1) C(15) 120.6(2) 1_555 1_555 1_555 yes Ru N(1) H(18a) 106(2) 1_555 1_555 1_555 no Ru N(1) H(18b) 105(2) 1_555 1_555 1_555 no C(15) N(1) H(18a) 106(2) 1_555 1_555 1_555 no C(15) N(1) H(18b) 108(2) 1_555 1_555 1_555 no H(18a) N(1) H(18b) 107(3) 1_555 1_555 1_555 no Ru C(1) C(2) 68.6(1) 1_555 1_555 1_555 yes Ru C(1) C(3) 118.3(2) 1_555 1_555 1_555 yes Ru C(1) H(1) 110(1) 1_555 1_555 1_555 no C(2) C(1) C(3) 119.2(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 117(1) 1_555 1_555 1_555 no C(3) C(1) H(1) 114(1) 1_555 1_555 1_555 no Ru C(2) C(1) 71.6(2) 1_555 1_555 1_555 yes Ru C(2) C(5) 116.2(2) 1_555 1_555 1_555 yes Ru C(2) H(2) 112(2) 1_555 1_555 1_555 no C(1) C(2) C(5) 120.3(3) 1_555 1_555 1_555 yes C(1) C(2) H(2) 117(2) 1_555 1_555 1_555 no C(5) C(2) H(2) 112(2) 1_555 1_555 1_555 no O(1) C(3) O(2) 120.6(3) 1_555 1_555 1_555 yes O(1) C(3) C(1) 127.5(3) 1_555 1_555 1_555 yes O(2) C(3) C(1) 111.9(3) 1_555 1_555 1_555 yes O(2) C(4) H(4a) 105(3) 1_555 1_555 1_555 no O(2) C(4) H(4b) 107(4) 1_555 1_555 1_555 no O(2) C(4) H(4c) 105(3) 1_555 1_555 1_555 no H(4a) C(4) H(4b) 114(5) 1_555 1_555 1_555 no H(4a) C(4) H(4c) 101(5) 1_555 1_555 1_555 no H(4b) C(4) H(4c) 121(6) 1_555 1_555 1_555 no O(3) C(5) O(4) 121.3(3) 1_555 1_555 1_555 yes O(3) C(5) C(2) 127.6(3) 1_555 1_555 1_555 yes O(4) C(5) C(2) 111.1(3) 1_555 1_555 1_555 yes O(4) C(6) H(6a) 110(3) 1_555 1_555 1_555 no O(4) C(6) H(6b) 111(3) 1_555 1_555 1_555 no O(4) C(6) H(6c) 107(3) 1_555 1_555 1_555 no H(6a) C(6) H(6b) 108(4) 1_555 1_555 1_555 no H(6a) C(6) H(6c) 105(4) 1_555 1_555 1_555 no H(6b) C(6) H(6c) 112(4) 1_555 1_555 1_555 no Ru C(7) C(8) 71.2(2) 1_555 1_555 1_555 yes Ru C(7) C(14) 112.7(3) 1_555 1_555 1_555 yes Ru C(7) H(7) 116(2) 1_555 1_555 1_555 no C(8) C(7) C(14) 126.7(3) 1_555 1_555 1_555 yes C(8) C(7) H(7) 106(2) 1_555 1_555 1_555 no C(14) C(7) H(7) 115(2) 1_555 1_555 1_555 no Ru C(8) C(7) 71.7(2) 1_555 1_555 1_555 yes Ru C(8) C(9) 74.0(2) 1_555 1_555 1_555 yes Ru C(8) H(8) 117(2) 1_555 1_555 1_555 no C(7) C(8) C(9) 131.9(4) 1_555 1_555 1_555 yes C(7) C(8) H(8) 117(2) 1_555 1_555 1_555 no C(9) C(8) H(8) 107(2) 1_555 1_555 1_555 no Ru C(9) C(8) 68.8(2) 1_555 1_555 1_555 yes Ru C(9) C(10) 72.1(2) 1_555 1_555 1_555 yes Ru C(9) H(9) 123(2) 1_555 1_555 1_555 no C(8) C(9) C(10) 134.4(3) 1_555 1_555 1_555 yes C(8) C(9) H(9) 108(2) 1_555 1_555 1_555 no C(10) C(9) H(9) 112(2) 1_555 1_555 1_555 no Ru C(10) C(9) 72.0(2) 1_555 1_555 1_555 yes Ru C(10) C(11) 66.2(2) 1_555 1_555 1_555 yes Ru C(10) H(10) 129(2) 1_555 1_555 1_555 no C(9) C(10) C(11) 125.9(3) 1_555 1_555 1_555 yes C(9) C(10) H(10) 117(2) 1_555 1_555 1_555 no C(11) C(10) H(10) 114(2) 1_555 1_555 1_555 no Ru C(11) C(10) 76.2(2) 1_555 1_555 1_555 yes Ru C(11) C(12) 74.0(2) 1_555 1_555 1_555 yes Ru C(11) H(11) 120(2) 1_555 1_555 1_555 no C(10) C(11) C(12) 121.8(3) 1_555 1_555 1_555 yes C(10) C(11) H(11) 116(2) 1_555 1_555 1_555 no C(12) C(11) H(11) 122(2) 1_555 1_555 1_555 no Ru C(12) C(11) 68.6(2) 1_555 1_555 1_555 yes Ru C(12) C(13) 112.5(3) 1_555 1_555 1_555 yes Ru C(12) H(12) 112(2) 1_555 1_555 1_555 no C(11) C(12) C(13) 124.0(3) 1_555 1_555 1_555 yes C(11) C(12) H(12) 109(2) 1_555 1_555 1_555 no C(13) C(12) H(12) 118(2) 1_555 1_555 1_555 no C(12) C(13) C(14) 107.8(3) 1_555 1_555 1_555 yes C(12) C(13) H(13a) 111(2) 1_555 1_555 1_555 no C(12) C(13) H(13b) 110(2) 1_555 1_555 1_555 no C(14) C(13) H(13a) 109(2) 1_555 1_555 1_555 no C(14) C(13) H(13b) 113(2) 1_555 1_555 1_555 no H(13a) C(13) H(13b) 103(3) 1_555 1_555 1_555 no C(7) C(14) C(13) 108.6(3) 1_555 1_555 1_555 yes C(7) C(14) H(14a) 111(2) 1_555 1_555 1_555 no C(7) C(14) H(14b) 110(2) 1_555 1_555 1_555 no C(13) C(14) H(14a) 110(2) 1_555 1_555 1_555 no C(13) C(14) H(14b) 113(3) 1_555 1_555 1_555 no H(14a) C(14) H(14b) 102(3) 1_555 1_555 1_555 no N(1) C(15) C(16) 112.4(3) 1_555 1_555 1_555 yes N(1) C(15) H(15a) 109(2) 1_555 1_555 1_555 no N(1) C(15) H(15b) 105(1) 1_555 1_555 1_555 no C(16) C(15) H(15a) 111(2) 1_555 1_555 1_555 no C(16) C(15) H(15b) 112(1) 1_555 1_555 1_555 no H(15a) C(15) H(15b) 104(2) 1_555 1_555 1_555 no C(15) C(16) C(17) 111.9(4) 1_555 1_555 1_555 yes C(15) C(16) H(16a) 109(2) 1_555 1_555 1_555 no C(15) C(16) H(16b) 108(2) 1_555 1_555 1_555 no C(17) C(16) H(16a) 106(2) 1_555 1_555 1_555 no C(17) C(16) H(16b) 110(2) 1_555 1_555 1_555 no H(16a) C(16) H(16b) 110(3) 1_555 1_555 1_555 no C(16) C(17) H(17a) 107(3) 1_555 1_555 1_555 no C(16) C(17) H(17b) 110(3) 1_555 1_555 1_555 no C(16) C(17) H(17c) 108(3) 1_555 1_555 1_555 no H(17a) C(17) H(17b) 110(4) 1_555 1_555 1_555 no H(17a) C(17) H(17c) 119(5) 1_555 1_555 1_555 no H(17b) C(17) H(17c) 100(4) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru N(1) C(15) C(16) 66.9(4) 1_555 1_555 1_555 1_555 yes Ru C(1) C(2) C(5) -110.2(2) 1_555 1_555 1_555 1_555 yes Ru C(1) C(3) O(1) -66.1(4) 1_555 1_555 1_555 1_555 yes Ru C(1) C(3) O(2) 114.3(3) 1_555 1_555 1_555 1_555 yes Ru C(2) C(1) C(3) -111.4(3) 1_555 1_555 1_555 1_555 yes Ru C(2) C(5) O(3) -82.4(4) 1_555 1_555 1_555 1_555 yes Ru C(2) C(5) O(4) 97.7(3) 1_555 1_555 1_555 1_555 yes Ru C(7) C(8) C(9) -46.6(4) 1_555 1_555 1_555 1_555 yes Ru C(7) C(14) C(13) 39.0(4) 1_555 1_555 1_555 1_555 yes Ru C(8) C(7) C(14) 104.7(4) 1_555 1_555 1_555 1_555 yes Ru C(8) C(9) C(10) -32.5(4) 1_555 1_555 1_555 1_555 yes Ru C(9) C(8) C(7) 45.8(4) 1_555 1_555 1_555 1_555 yes Ru C(9) C(10) C(11) -40.6(3) 1_555 1_555 1_555 1_555 yes Ru C(10) C(9) C(8) 31.8(4) 1_555 1_555 1_555 1_555 yes Ru C(10) C(11) C(12) -61.0(3) 1_555 1_555 1_555 1_555 yes Ru C(11) C(10) C(9) 42.5(3) 1_555 1_555 1_555 1_555 yes Ru C(11) C(12) C(13) -103.4(3) 1_555 1_555 1_555 1_555 yes Ru C(12) C(11) C(10) 62.0(3) 1_555 1_555 1_555 1_555 yes Ru C(12) C(13) C(14) 41.0(4) 1_555 1_555 1_555 1_555 yes O(1) C(3) O(2) C(4) -1.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(1) C(2) 13.9(5) 1_555 1_555 1_555 1_555 yes O(2) C(3) C(1) C(2) -165.6(3) 1_555 1_555 1_555 1_555 yes O(3) C(5) O(4) C(6) -1.1(5) 1_555 1_555 1_555 1_555 yes O(3) C(5) C(2) C(1) 0.7(4) 1_555 1_555 1_555 1_555 yes O(4) C(5) C(2) C(1) -179.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(1) C(2) -81.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(1) C(3) 31.6(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(2) C(1) 97.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(2) C(5) -147.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(7) C(8) -69.4(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(7) C(14) 167.7(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(8) C(7) 112.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(8) C(9) -101.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(9) C(8) 78.5(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(9) C(10) -125.3(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(10) C(9) 62.4(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(10) C(11) -152.8(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(11) C(10) 46.0(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(11) C(12) 175.3(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(12) C(11) -122(1) 1_555 1_555 1_555 1_555 yes N(1) Ru C(12) C(13) -3(2) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(16) C(17) -174.9(4) 1_555 1_555 1_555 1_555 yes C(1) Ru N(1) C(15) -122.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(2) C(5) 115.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(7) C(8) -171.9(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(7) C(14) 65.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(8) C(7) 40(1) 1_555 1_555 1_555 1_555 yes C(1) Ru C(8) C(9) -173.7(8) 1_555 1_555 1_555 1_555 yes C(1) Ru C(9) C(8) 178.0(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(9) C(10) -25.8(4) 1_555 1_555 1_555 1_555 yes C(1) Ru C(10) C(9) 166.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(10) C(11) -48.7(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(11) C(10) 138.0(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(11) C(12) -92.6(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(12) C(11) 88.1(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(12) C(13) -152.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(7) -162.6(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(8) 178.2(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(9) -176.8(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(10) -37.4(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(11) -52.8(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(12) -85.4(2) 1_555 1_555 1_555 1_555 yes C(1) C(3) O(2) C(4) 178.3(4) 1_555 1_555 1_555 1_555 yes C(2) Ru N(1) C(15) -162.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(1) C(3) 112.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(7) C(8) -156.0(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(7) C(14) 81.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(8) C(7) 32.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(8) C(9) 178.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(9) C(8) -6.2(8) 1_555 1_555 1_555 1_555 yes C(2) Ru C(9) C(10) 150.0(6) 1_555 1_555 1_555 1_555 yes C(2) Ru C(10) C(9) -167.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(10) C(11) -22.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru C(11) C(10) 168.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(11) C(12) -62.0(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(12) C(11) 127.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(12) C(13) -113.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(7) 25.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(8) -9.2(10) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(9) 178.7(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(10) 162.1(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(11) 134.7(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(12) 97.4(2) 1_555 1_555 1_555 1_555 yes C(2) C(5) O(4) C(6) 178.8(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(7) 137.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(8) 103.4(9) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(9) -68.7(4) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(10) -85.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(11) -112.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(12) -150.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) C(2) C(5) 138.4(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(7) -47.2(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(8) -66.5(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(9) -61.4(7) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(10) 78.0(4) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(11) 62.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(12) 29.9(3) 1_555 1_555 1_555 1_555 yes C(7) Ru N(1) C(15) 99.9(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(8) C(9) 145.8(4) 1_555 1_555 1_555 1_555 yes C(7) Ru C(9) C(8) -21.1(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(9) C(10) 135.1(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(10) C(9) -42.1(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(10) C(11) 102.7(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(11) C(10) -84.2(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(11) C(12) 45.1(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(12) C(11) -134.8(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(12) C(13) -15.7(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(9) -145.8(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(10) -131.3(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(11) -103.1(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(12) -66.1(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 13.3(7) 1_555 1_555 1_555 1_555 yes C(7) C(14) C(13) C(12) -51.6(4) 1_555 1_555 1_555 1_555 yes C(8) Ru N(1) C(15) 65.4(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(7) C(14) -122.8(4) 1_555 1_555 1_555 1_555 yes C(8) Ru C(9) C(10) 156.2(4) 1_555 1_555 1_555 1_555 yes C(8) Ru C(10) C(9) -14.9(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(10) C(11) 129.9(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(11) C(10) -47.1(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(11) C(12) 82.3(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(12) C(11) -100.2(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(12) C(13) 18.9(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(9) 21.2(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(10) 45.9(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(11) 83.6(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(12) 109.9(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(14) C(13) -43.9(5) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(10) -156.2(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(11) -134.2(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(12) -98.7(2) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -8.8(7) 1_555 1_555 1_555 1_555 yes C(9) Ru N(1) C(15) 28.9(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(7) C(14) -101.7(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(10) C(11) 144.8(4) 1_555 1_555 1_555 1_555 yes C(9) Ru C(11) C(10) -21.2(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(11) C(12) 108.2(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(12) C(11) -63.5(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(12) C(13) 55.7(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(10) 14.5(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(11) 42.6(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(12) 79.7(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(14) 58.1(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru C(11) -144.8(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru C(12) -114.1(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -18.4(5) 1_555 1_555 1_555 1_555 yes C(10) Ru N(1) C(15) -2.5(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(7) C(14) -77.0(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(11) C(12) 129.4(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(12) C(11) -30.9(2) 1_555 1_555 1_555 1_555 yes C(10) Ru C(12) C(13) 88.3(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru C(11) 22.0(2) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru C(12) 57.5(2) 1_555 1_555 1_555 1_555 yes C(10) C(11) Ru C(12) -129.4(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -41.4(5) 1_555 1_555 1_555 1_555 yes C(11) Ru N(1) C(15) -31.0(4) 1_555 1_555 1_555 1_555 yes C(11) Ru C(7) C(14) -39.2(3) 1_555 1_555 1_555 1_555 yes C(11) Ru C(12) C(13) 119.2(3) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru C(12) 30.7(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 119.6(4) 1_555 1_555 1_555 1_555 yes C(12) Ru N(1) C(15) 88(2) 1_555 1_555 1_555 1_555 yes C(12) Ru C(7) C(14) -12.9(3) 1_555 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 O(1) H(17b) 2.74(7) 1_555 3_655 no O(1) H(9) 2.77(4) 1_555 1_655 no O(1) H(17c) 3.11(6) 1_555 1_655 no O(1) H(10) 3.55(3) 1_555 1_655 no O(1) C(9) 3.583(4) 1_555 1_655 no O(2) H(6c) 2.93(6) 1_555 2_655 no O(2) H(7) 3.05(4) 1_555 2_655 no O(2) H(10) 3.42(3) 1_555 1_655 no O(2) H(14b) 3.46(4) 1_555 2_655 no O(2) O(4) 3.519(4) 1_555 2_655 no O(2) C(6) 3.537(6) 1_555 2_655 no O(2) H(6a) 3.57(6) 1_555 2_655 no O(3) H(13a) 2.90(4) 1_555 1_655 no O(3) H(15a) 2.96(4) 1_555 2_655 no O(3) N(1) 3.002(4) 1_555 2_655 no O(3) H(18a) 3.33(4) 1_555 2_655 no O(3) C(15) 3.361(5) 1_555 2_655 no O(3) H(15b) 3.44(3) 1_555 2_655 no O(4) H(1) 3.22(3) 1_555 2_645 no O(4) C(11) 3.359(4) 1_555 2_645 no N(1) H(17b) 3.29(7) 1_555 3_655 no N(1) H(12) 3.51(4) 1_555 2_645 no C(1) H(7) 3.30(4) 1_555 2_655 no C(1) H(9) 3.50(4) 1_555 1_655 no C(2) H(9) 3.26(4) 1_555 1_655 no C(2) C(9) 3.468(4) 1_555 1_655 no C(2) H(11) 3.53(4) 1_555 2_645 no C(3) H(9) 3.14(4) 1_555 1_655 no C(3) H(10) 3.34(3) 1_555 1_655 no C(3) H(7) 3.53(4) 1_555 2_655 no C(4) H(14a) 3.19(4) 1_555 4_554 no C(4) H(6b) 3.20(5) 1_555 4_454 no C(4) H(6c) 3.51(6) 1_555 2_655 no C(4) H(6c) 3.57(6) 1_555 4_454 no C(5) H(13a) 3.28(4) 1_555 1_655 no C(5) H(11) 3.37(4) 1_555 2_645 no C(5) H(18b) 3.41(3) 1_555 2_655 no C(6) H(11) 3.11(4) 1_555 2_645 no C(6) H(4b) 3.20(7) 1_555 4_555 no C(6) H(14a) 3.27(4) 1_555 1_655 no C(6) H(4a) 3.43(6) 1_555 4_555 no C(6) H(13a) 3.53(4) 1_555 1_655 no C(7) H(1) 3.40(3) 1_555 2_645 no C(7) H(10) 3.49(3) 1_555 2_545 no C(8) H(11) 3.08(4) 1_555 2_545 no C(8) C(11) 3.284(4) 1_555 2_545 no C(9) H(2) 3.17(3) 1_555 1_455 no C(10) H(8) 3.10(4) 1_555 2_555 no C(10) H(7) 3.34(4) 1_555 2_555 no C(11) H(8) 2.68(4) 1_555 2_555 no C(11) H(2) 3.47(3) 1_555 2_655 no C(12) H(8) 3.12(4) 1_555 2_555 no C(12) H(2) 3.45(3) 1_555 2_655 no C(13) H(8) 3.29(4) 1_555 2_555 no C(13) H(15b) 3.30(3) 1_555 2_555 no C(13) H(6b) 3.32(5) 1_555 1_455 no C(13) H(17a) 3.47(5) 1_555 4_555 no C(14) H(6b) 3.25(5) 1_555 1_455 no C(14) H(17a) 3.48(5) 1_555 4_555 no C(15) H(16a) 3.30(4) 1_555 3_655 no C(15) H(17b) 3.32(7) 1_555 3_655 no C(15) H(13b) 3.50(4) 1_555 2_545 no C(16) H(15a) 3.28(4) 1_555 3_655 no C(16) H(17b) 3.49(7) 1_555 3_655 no C(16) H(16a) 3.55(4) 1_555 3_655 no C(17) H(13b) 3.30(4) 1_555 4_454 no C(17) H(15a) 3.35(4) 1_555 3_655 no C(17) H(17c) 3.57(6) 1_555 3_555 no C(17) H(6a) 3.59(6) 1_555 4_454 no C(17) H(18a) 3.59(4) 1_555 3_655 no H(1) H(7) 2.57(5) 1_555 2_655 no H(1) H(18b) 3.18(5) 1_555 2_655 no H(1) H(2) 3.49(5) 1_555 2_655 no H(2) H(9) 2.80(5) 1_555 1_655 no H(2) H(12) 2.84(5) 1_555 2_645 no H(2) H(11) 2.91(5) 1_555 2_645 no H(2) H(8) 3.60(5) 1_555 1_655 no H(4a) H(14a) 3.01(7) 1_555 4_554 no H(4a) H(4c) 3.04(9) 1_555 3_765 no H(4a) H(6b) 3.05(8) 1_555 4_454 no H(4a) H(6c) 3.06(9) 1_555 4_454 no H(4a) H(6c) 3.17(9) 1_555 2_655 no H(4a) H(4a) 3.2(1) 1_555 3_765 no H(4a) H(6a) 3.30(8) 1_555 2_655 no H(4a) H(14b) 3.37(8) 1_555 2_655 no H(4a) H(14a) 3.44(7) 1_555 2_655 no H(4b) H(6b) 2.64(8) 1_555 4_454 no H(4b) H(14a) 3.04(8) 1_555 4_554 no H(4b) H(6a) 3.23(8) 1_555 4_454 no H(4b) H(6c) 3.29(9) 1_555 4_454 no H(4c) H(10) 3.04(8) 1_555 1_655 no H(4c) H(14a) 3.15(8) 1_555 4_554 no H(4c) H(17c) 3.34(9) 1_555 1_655 no H(4c) H(17a) 3.39(9) 1_555 1_655 no H(4c) H(14a) 3.46(8) 1_555 2_655 no H(4c) H(4c) 3.5(1) 1_555 3_765 no H(6a) H(17a) 2.81(8) 1_555 4_555 no H(6a) H(16a) 3.27(7) 1_555 4_555 no H(6b) H(14a) 2.53(6) 1_555 1_655 no H(6b) H(13a) 2.80(6) 1_555 1_655 no H(6b) H(11) 3.41(6) 1_555 2_645 no H(6b) H(13b) 3.45(6) 1_555 1_655 no H(6b) H(15a) 3.56(7) 1_555 2_655 no H(6c) H(11) 2.91(7) 1_555 2_645 no H(6c) H(14a) 3.43(7) 1_555 1_655 no H(6c) H(10) 3.55(7) 1_555 2_645 no H(7) H(10) 2.97(5) 1_555 2_545 no H(8) H(11) 2.73(5) 1_555 2_545 no H(8) H(13a) 2.94(6) 1_555 2_545 no H(8) H(13b) 3.28(6) 1_555 2_545 no H(8) H(10) 3.29(5) 1_555 2_545 no H(8) H(12) 3.43(5) 1_555 2_545 no H(10) H(14a) 3.56(5) 1_555 2_555 no H(12) H(18b) 2.94(5) 1_555 2_655 no H(12) H(18a) 3.29(5) 1_555 2_655 no H(13a) H(15b) 3.03(5) 1_555 2_555 no H(13a) H(15a) 3.49(5) 1_555 2_555 no H(13b) H(15b) 2.69(5) 1_555 2_555 no H(13b) H(17a) 2.83(7) 1_555 4_555 no H(13b) H(17c) 3.32(7) 1_555 4_555 no H(13b) H(15a) 3.34(5) 1_555 2_555 no H(13b) H(17b) 3.37(8) 1_555 4_555 no H(14b) H(17a) 2.91(7) 1_555 4_555 no H(15a) H(17b) 2.92(7) 1_555 3_655 no H(15a) H(17a) 3.31(6) 1_555 3_655 no H(15a) H(15a) 3.59(7) 1_555 3_655 no H(16a) H(17b) 2.76(8) 1_555 3_655 no H(16a) H(16a) 3.22(8) 1_555 3_655 no H(17b) H(18a) 2.62(8) 1_555 3_655 no H(17b) H(17c) 3.12(8) 1_555 3_555 no H(17b) H(18b) 3.50(7) 1_555 3_655 no H(17c) H(17c) 3.0(1) 1_555 3_555 no #------------------------------------------------------------------------------ _publ_contact_author_name 'Take-aki Mitsudo' _publ_contact_author_address ; Department of Energy and hydrocarbon Chemistry, Graduate School of Engineering, Kyoto university, Sakyo-ku, Kyoto 606-8501, Japan ; _publ_contact_author_email ' mitsudo@scl.kyoto-u.ac.jp ' _publ_contact_author_fax ' +81-75-753-4976 ' _publ_contact_author_phone ' +81-75-753-5685 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc., Dalton Trans.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name 'Prof. A. G. Orpen' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _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. 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_5d #------------------------------------------------------------------------------ _audit_creation_date 'Sat Sep 4 17:01:08 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record 'Man Sep 6 1999' #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP (Johnson C. K. 1976)' #------------------------------------------------------------------------------ _chemical_compound_source ' prepared by T. mitsudo et al.' _chemical_name_common Ru(\h6-cot)(dmfm)(mor) _chemical_formula_weight 438.49 _chemical_formula_analytical 'C18 H27 N O5 Ru ' _chemical_formula_sum 'C18 H27 N O5 Ru ' _chemical_formula_moiety 'C18 H27 N O5 Ru ' _chemical_formula_structural 'C18 H27 N O5 Ru ' _chemical_melting_point '79 - 80_C (dec)' #------------------------------------------------------------------------------ _cell_length_a 9.252(3) _cell_length_b 13.898(7) _cell_length_c 7.749(3) _cell_angle_alpha 94.97(4) _cell_angle_beta 101.27(3) _cell_angle_gamma 73.03(3) _cell_volume 934.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _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 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.559 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452.00 _exptl_absorpt_coefficient_mu 0.866 _exptl_absorpt_correction_type none _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 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -4.71 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -1 0 1 -2 -1 0 -2 1 _diffrn_reflns_number 4601 _reflns_number_total 4285 _reflns_number_gt 3429 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.051 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.05917 _diffrn_orient_matrix_UB_12 -0.05470 _diffrn_orient_matrix_UB_13 0.08349 _diffrn_orient_matrix_UB_21 -0.09840 _diffrn_orient_matrix_UB_22 -0.00686 _diffrn_orient_matrix_UB_23 0.02529 _diffrn_orient_matrix_UB_31 -0.00252 _diffrn_orient_matrix_UB_32 -0.05125 _diffrn_orient_matrix_UB_33 -0.09861 #------------------------------------------------------------------------------ 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) ; 'N' 'N' 0.006 0.003 ;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) ; 'Na' 'Na' 0.036 0.025 ;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 Ru Ru 0.78541(3) 0.80207(2) 0.24247(3) 0.02820(6) Uani 1.00 d . . . O(1) O 0.5219(3) 0.6695(2) 0.0322(3) 0.0375(6) Uani 1.00 d . . . O(2) O 0.4431(2) 0.8065(2) -0.1340(3) 0.0391(6) Uani 1.00 d . . . O(3) O 1.0077(3) 0.7075(2) -0.1191(3) 0.0454(7) Uani 1.00 d . . . O(4) O 1.0975(3) 0.5888(2) 0.0842(3) 0.0388(6) Uani 1.00 d . . . O(5) O 0.6093(3) 0.5877(2) 0.6078(4) 0.0596(9) Uani 1.00 d . . . N(1) N 0.6954(3) 0.6969(2) 0.3638(4) 0.0337(7) Uani 1.00 d . . . C(1) C 0.7031(4) 0.7523(2) -0.0168(4) 0.0316(8) Uani 1.00 d . . . C(2) C 0.8418(4) 0.6798(2) 0.0622(4) 0.0298(8) Uani 1.00 d . . . C(3) C 0.5531(3) 0.7354(2) -0.0347(4) 0.0309(8) Uani 1.00 d . . . C(4) C 0.2880(4) 0.8017(4) -0.1436(6) 0.051(1) Uani 1.00 d . . . C(5) C 0.9860(4) 0.6629(2) -0.0044(4) 0.0315(8) Uani 1.00 d . . . C(6) C 1.2465(4) 0.5657(3) 0.0346(6) 0.045(1) Uani 1.00 d . . . C(7) C 1.0134(4) 0.7870(3) 0.4120(5) 0.0439(10) Uani 1.00 d . . . C(8) C 0.8976(5) 0.8392(3) 0.5102(5) 0.048(1) Uani 1.00 d . . . C(9) C 0.7600(5) 0.9189(3) 0.4657(6) 0.053(1) Uani 1.00 d . . . C(10) C 0.6781(5) 0.9664(3) 0.3086(7) 0.056(1) Uani 1.00 d . . . C(11) C 0.7246(5) 0.9495(3) 0.1413(6) 0.049(1) Uani 1.00 d . . . C(12) C 0.8760(4) 0.9045(3) 0.1244(5) 0.042(1) Uani 1.00 d . . . C(13) C 1.0114(5) 0.9292(3) 0.2435(5) 0.045(1) Uani 1.00 d . . . C(14) C 1.1103(4) 0.8342(3) 0.3304(6) 0.048(1) Uani 1.00 d . . . C(15) C 0.5617(5) 0.7403(3) 0.4521(5) 0.047(1) Uani 1.00 d . . . C(16) C 0.4975(5) 0.6596(4) 0.4973(6) 0.052(1) Uani 1.00 d . . . C(17) C 0.7355(5) 0.5409(3) 0.5229(6) 0.058(1) Uani 1.00 d . . . C(18) C 0.8083(5) 0.6164(3) 0.4748(6) 0.047(1) Uani 1.00 d . . . H(1) H 0.708(4) 0.795(3) -0.108(4) 0.034(8) Uiso 1.00 d . . . H(2) H 0.835(3) 0.621(2) 0.106(4) 0.021(7) Uiso 1.00 d . . . H(4a) H 0.234(5) 0.850(3) -0.233(6) 0.067(8) Uiso 1.00 d . . . H(4b) H 0.266(6) 0.814(4) -0.023(7) 0.083(8) Uiso 1.00 d . . . H(4c) H 0.279(5) 0.735(4) -0.181(6) 0.066(8) Uiso 1.00 d . . . H(6a) H 1.292(4) 0.619(3) 0.058(5) 0.048(8) Uiso 1.00 d . . . H(6b) H 1.233(5) 0.559(3) -0.090(6) 0.060(9) Uiso 1.00 d . . . H(6c) H 1.313(5) 0.506(3) 0.103(6) 0.068(8) Uiso 1.00 d . . . H(7) H 1.069(4) 0.719(3) 0.463(5) 0.050(8) Uiso 1.00 d . . . H(8) H 0.894(5) 0.806(3) 0.609(6) 0.061(9) Uiso 1.00 d . . . H(9) H 0.702(5) 0.925(3) 0.555(6) 0.073(8) Uiso 1.00 d . . . H(10) H 0.577(5) 1.004(3) 0.314(6) 0.072(8) Uiso 1.00 d . . . H(11) H 0.642(4) 0.963(3) 0.040(5) 0.047(8) Uiso 1.00 d . . . H(12) H 0.892(4) 0.888(3) 0.026(5) 0.033(8) Uiso 1.00 d . . . H(13a) H 0.980(4) 0.977(3) 0.331(5) 0.046(8) Uiso 1.00 d . . . H(13b) H 1.070(4) 0.958(3) 0.176(5) 0.038(8) Uiso 1.00 d . . . H(14a) H 1.192(5) 0.846(3) 0.412(6) 0.062(9) Uiso 1.00 d . . . H(14b) H 1.154(5) 0.791(3) 0.252(6) 0.059(9) Uiso 1.00 d . . . H(15a) H 0.602(5) 0.776(3) 0.565(6) 0.059(9) Uiso 1.00 d . . . H(15b) H 0.490(4) 0.789(3) 0.373(5) 0.046(8) Uiso 1.00 d . . . H(16a) H 0.461(4) 0.624(3) 0.382(5) 0.051(8) Uiso 1.00 d . . . H(16b) H 0.412(5) 0.688(3) 0.551(6) 0.062(9) Uiso 1.00 d . . . H(17a) H 0.700(5) 0.503(3) 0.412(6) 0.066(8) Uiso 1.00 d . . . H(17b) H 0.811(5) 0.495(3) 0.607(5) 0.051(8) Uiso 1.00 d . . . H(18a) H 0.845(5) 0.648(3) 0.574(5) 0.049(9) Uiso 1.00 d . . . H(18b) H 0.888(5) 0.585(3) 0.414(6) 0.058(9) Uiso 1.00 d . . . H(19) H 0.664(4) 0.675(2) 0.291(4) 0.019(8) 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 Ru 0.0271(1) 0.0304(1) 0.0269(1) -0.00973(9) 0.00098(8) 0.00222(8) O(1) 0.034(1) 0.040(1) 0.042(1) -0.0172(10) 0.0009(10) 0.006(1) O(2) 0.027(1) 0.044(1) 0.046(1) -0.0129(10) -0.0041(10) 0.012(1) O(3) 0.036(1) 0.064(2) 0.039(1) -0.014(1) 0.009(1) 0.014(1) O(4) 0.031(1) 0.040(1) 0.046(1) -0.0074(10) 0.0087(10) 0.010(1) O(5) 0.067(2) 0.076(2) 0.044(2) -0.024(2) 0.015(1) 0.020(1) N(1) 0.033(1) 0.045(2) 0.024(1) -0.012(1) 0.003(1) 0.003(1) C(1) 0.031(2) 0.037(2) 0.028(1) -0.015(1) 0.000(1) 0.005(1) C(2) 0.030(2) 0.032(2) 0.031(2) -0.014(1) 0.004(1) 0.002(1) C(3) 0.029(1) 0.035(2) 0.028(1) -0.011(1) 0.001(1) 0.000(1) C(4) 0.029(2) 0.060(3) 0.061(3) -0.013(2) -0.002(2) 0.013(2) C(5) 0.033(2) 0.036(2) 0.026(1) -0.014(1) 0.004(1) -0.001(1) C(6) 0.032(2) 0.045(2) 0.059(2) -0.010(2) 0.011(2) 0.006(2) C(7) 0.040(2) 0.045(2) 0.043(2) -0.015(2) -0.010(2) 0.007(2) C(8) 0.062(2) 0.058(2) 0.028(2) -0.032(2) -0.001(2) -0.004(2) C(9) 0.063(3) 0.050(2) 0.053(2) -0.026(2) 0.024(2) -0.022(2) C(10) 0.046(2) 0.038(2) 0.080(3) -0.008(2) 0.013(2) -0.009(2) C(11) 0.046(2) 0.036(2) 0.059(2) -0.012(2) -0.011(2) 0.013(2) C(12) 0.050(2) 0.041(2) 0.037(2) -0.021(2) 0.000(2) 0.005(2) C(13) 0.048(2) 0.047(2) 0.048(2) -0.027(2) 0.003(2) -0.001(2) C(14) 0.034(2) 0.055(2) 0.054(2) -0.019(2) -0.002(2) -0.003(2) C(15) 0.042(2) 0.056(2) 0.044(2) -0.011(2) 0.015(2) 0.003(2) C(16) 0.050(2) 0.069(3) 0.045(2) -0.019(2) 0.019(2) 0.005(2) C(17) 0.062(3) 0.056(3) 0.057(3) -0.009(2) 0.013(2) 0.025(2) C(18) 0.043(2) 0.054(2) 0.044(2) -0.008(2) 0.004(2) 0.018(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 unit _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0093(6) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3429 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0314 _refine_ls_wR_factor_gt 0.0314 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 0.955 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.33 _refine_diff_density_max 0.54 #------------------------------------------------------------------------------ _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 Ru N(1) 2.229(3) 1_555 1_555 yes Ru C(1) 2.136(3) 1_555 1_555 yes Ru C(2) 2.113(3) 1_555 1_555 yes Ru C(7) 2.219(3) 1_555 1_555 yes Ru C(8) 2.221(3) 1_555 1_555 yes Ru C(9) 2.266(4) 1_555 1_555 yes Ru C(10) 2.266(4) 1_555 1_555 yes Ru C(11) 2.136(4) 1_555 1_555 yes Ru C(12) 2.188(4) 1_555 1_555 yes O(1) C(3) 1.220(4) 1_555 1_555 yes O(2) C(3) 1.358(4) 1_555 1_555 yes O(2) C(4) 1.443(4) 1_555 1_555 yes O(3) C(5) 1.205(4) 1_555 1_555 yes O(4) C(5) 1.350(4) 1_555 1_555 yes O(4) C(6) 1.441(4) 1_555 1_555 yes O(5) C(16) 1.414(5) 1_555 1_555 yes O(5) C(17) 1.415(5) 1_555 1_555 yes N(1) C(15) 1.479(5) 1_555 1_555 yes N(1) C(18) 1.488(4) 1_555 1_555 yes N(1) H(19) 0.67(3) 1_555 1_555 no C(1) C(2) 1.443(4) 1_555 1_555 yes C(1) C(3) 1.453(4) 1_555 1_555 yes C(1) H(1) 0.98(3) 1_555 1_555 no C(2) C(5) 1.472(4) 1_555 1_555 yes C(2) H(2) 0.94(3) 1_555 1_555 no C(4) H(4a) 0.96(5) 1_555 1_555 no C(4) H(4b) 0.98(5) 1_555 1_555 no C(4) H(4c) 0.97(5) 1_555 1_555 no C(6) H(6a) 0.95(4) 1_555 1_555 no C(6) H(6b) 0.95(4) 1_555 1_555 no C(6) H(6c) 1.00(5) 1_555 1_555 no C(7) C(8) 1.422(6) 1_555 1_555 yes C(7) C(14) 1.507(6) 1_555 1_555 yes C(7) H(7) 1.00(4) 1_555 1_555 no C(8) C(9) 1.427(6) 1_555 1_555 yes C(8) H(8) 0.94(4) 1_555 1_555 no C(9) C(10) 1.407(6) 1_555 1_555 yes C(9) H(9) 0.93(5) 1_555 1_555 no C(10) C(11) 1.424(6) 1_555 1_555 yes C(10) H(10) 0.94(5) 1_555 1_555 no C(11) C(12) 1.385(6) 1_555 1_555 yes C(11) H(11) 0.97(4) 1_555 1_555 no C(12) C(13) 1.510(5) 1_555 1_555 yes C(12) H(12) 0.80(3) 1_555 1_555 no C(13) C(14) 1.498(6) 1_555 1_555 yes C(13) H(13a) 0.93(4) 1_555 1_555 no C(13) H(13b) 1.00(4) 1_555 1_555 no C(14) H(14a) 0.93(4) 1_555 1_555 no C(14) H(14b) 0.89(4) 1_555 1_555 no C(15) C(16) 1.508(6) 1_555 1_555 yes C(15) H(15a) 1.02(4) 1_555 1_555 no C(15) H(15b) 0.96(4) 1_555 1_555 no C(16) H(16a) 1.03(4) 1_555 1_555 no C(16) H(16b) 0.93(4) 1_555 1_555 no C(17) C(18) 1.508(6) 1_555 1_555 yes C(17) H(17a) 1.02(4) 1_555 1_555 no C(17) H(17b) 0.98(4) 1_555 1_555 no C(18) H(18a) 0.91(4) 1_555 1_555 no C(18) H(18b) 0.93(4) 1_555 1_555 no #------------------------------------------------------------------------------ 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 N(1) Ru C(1) 91.6(1) 1_555 1_555 1_555 yes N(1) Ru C(2) 83.1(1) 1_555 1_555 1_555 yes N(1) Ru C(7) 102.3(1) 1_555 1_555 1_555 yes N(1) Ru C(8) 88.5(1) 1_555 1_555 1_555 yes N(1) Ru C(9) 94.9(1) 1_555 1_555 1_555 yes N(1) Ru C(10) 113.5(1) 1_555 1_555 1_555 yes N(1) Ru C(11) 143.2(1) 1_555 1_555 1_555 yes N(1) Ru C(12) 179.4(1) 1_555 1_555 1_555 yes C(1) Ru C(2) 39.7(1) 1_555 1_555 1_555 yes C(1) Ru C(7) 136.1(1) 1_555 1_555 1_555 yes C(1) Ru C(8) 173.0(2) 1_555 1_555 1_555 yes C(1) Ru C(9) 149.8(2) 1_555 1_555 1_555 yes C(1) Ru C(10) 115.0(2) 1_555 1_555 1_555 yes C(1) Ru C(11) 87.3(1) 1_555 1_555 1_555 yes C(1) Ru C(12) 88.6(1) 1_555 1_555 1_555 yes C(2) Ru C(7) 100.4(1) 1_555 1_555 1_555 yes C(2) Ru C(8) 133.5(1) 1_555 1_555 1_555 yes C(2) Ru C(9) 170.5(2) 1_555 1_555 1_555 yes C(2) Ru C(10) 152.4(2) 1_555 1_555 1_555 yes C(2) Ru C(11) 116.7(1) 1_555 1_555 1_555 yes C(2) Ru C(12) 96.7(1) 1_555 1_555 1_555 yes C(7) Ru C(8) 37.4(1) 1_555 1_555 1_555 yes C(7) Ru C(9) 70.9(2) 1_555 1_555 1_555 yes C(7) Ru C(10) 97.3(2) 1_555 1_555 1_555 yes C(7) Ru C(11) 103.8(1) 1_555 1_555 1_555 yes C(7) Ru C(12) 77.2(1) 1_555 1_555 1_555 yes C(8) Ru C(9) 37.1(2) 1_555 1_555 1_555 yes C(8) Ru C(10) 71.2(2) 1_555 1_555 1_555 yes C(8) Ru C(11) 96.8(2) 1_555 1_555 1_555 yes C(8) Ru C(12) 91.3(1) 1_555 1_555 1_555 yes C(9) Ru C(10) 36.2(2) 1_555 1_555 1_555 yes C(9) Ru C(11) 70.0(2) 1_555 1_555 1_555 yes C(9) Ru C(12) 85.1(2) 1_555 1_555 1_555 yes C(10) Ru C(11) 37.6(2) 1_555 1_555 1_555 yes C(10) Ru C(12) 66.8(2) 1_555 1_555 1_555 yes C(11) Ru C(12) 37.3(1) 1_555 1_555 1_555 yes C(3) O(2) C(4) 115.0(3) 1_555 1_555 1_555 yes C(5) O(4) C(6) 116.1(3) 1_555 1_555 1_555 yes C(16) O(5) C(17) 110.0(3) 1_555 1_555 1_555 yes Ru N(1) C(15) 118.0(2) 1_555 1_555 1_555 yes Ru N(1) C(18) 117.8(2) 1_555 1_555 1_555 yes Ru N(1) H(19) 99(2) 1_555 1_555 1_555 no C(15) N(1) C(18) 108.6(3) 1_555 1_555 1_555 yes C(15) N(1) H(19) 101(2) 1_555 1_555 1_555 no C(18) N(1) H(19) 108(2) 1_555 1_555 1_555 no Ru C(1) C(2) 69.3(2) 1_555 1_555 1_555 yes Ru C(1) C(3) 113.1(2) 1_555 1_555 1_555 yes Ru C(1) H(1) 112(1) 1_555 1_555 1_555 no C(2) C(1) C(3) 121.9(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 119(1) 1_555 1_555 1_555 no C(3) C(1) H(1) 112(1) 1_555 1_555 1_555 no Ru C(2) C(1) 71.0(2) 1_555 1_555 1_555 yes Ru C(2) C(5) 117.4(2) 1_555 1_555 1_555 yes Ru C(2) H(2) 110(1) 1_555 1_555 1_555 no C(1) C(2) C(5) 120.9(3) 1_555 1_555 1_555 yes C(1) C(2) H(2) 119(1) 1_555 1_555 1_555 no C(5) C(2) H(2) 111(1) 1_555 1_555 1_555 no O(1) C(3) O(2) 121.6(3) 1_555 1_555 1_555 yes O(1) C(3) C(1) 127.1(3) 1_555 1_555 1_555 yes O(2) C(3) C(1) 111.3(3) 1_555 1_555 1_555 yes O(2) C(4) H(4a) 100(2) 1_555 1_555 1_555 no O(2) C(4) H(4b) 106(2) 1_555 1_555 1_555 no O(2) C(4) H(4c) 110(2) 1_555 1_555 1_555 no H(4a) C(4) H(4b) 120(3) 1_555 1_555 1_555 no H(4a) C(4) H(4c) 110(3) 1_555 1_555 1_555 no H(4b) C(4) H(4c) 107(3) 1_555 1_555 1_555 no O(3) C(5) O(4) 122.8(3) 1_555 1_555 1_555 yes O(3) C(5) C(2) 127.1(3) 1_555 1_555 1_555 yes O(4) C(5) C(2) 110.1(3) 1_555 1_555 1_555 yes O(4) C(6) H(6a) 113(2) 1_555 1_555 1_555 no O(4) C(6) H(6b) 107(2) 1_555 1_555 1_555 no O(4) C(6) H(6c) 106(2) 1_555 1_555 1_555 no H(6a) C(6) H(6b) 102(3) 1_555 1_555 1_555 no H(6a) C(6) H(6c) 109(3) 1_555 1_555 1_555 no H(6b) C(6) H(6c) 116(3) 1_555 1_555 1_555 no Ru C(7) C(8) 71.4(2) 1_555 1_555 1_555 yes Ru C(7) C(14) 111.3(2) 1_555 1_555 1_555 yes Ru C(7) H(7) 116(2) 1_555 1_555 1_555 no C(8) C(7) C(14) 125.7(4) 1_555 1_555 1_555 yes C(8) C(7) H(7) 109(2) 1_555 1_555 1_555 no C(14) C(7) H(7) 114(2) 1_555 1_555 1_555 no Ru C(8) C(7) 71.2(2) 1_555 1_555 1_555 yes Ru C(8) C(9) 73.2(2) 1_555 1_555 1_555 yes Ru C(8) H(8) 120(2) 1_555 1_555 1_555 no C(7) C(8) C(9) 131.9(4) 1_555 1_555 1_555 yes C(7) C(8) H(8) 114(2) 1_555 1_555 1_555 no C(9) C(8) H(8) 110(2) 1_555 1_555 1_555 no Ru C(9) C(8) 69.8(2) 1_555 1_555 1_555 yes Ru C(9) C(10) 71.9(2) 1_555 1_555 1_555 yes Ru C(9) H(9) 127(2) 1_555 1_555 1_555 no C(8) C(9) C(10) 134.5(4) 1_555 1_555 1_555 yes C(8) C(9) H(9) 107(2) 1_555 1_555 1_555 no C(10) C(9) H(9) 115(2) 1_555 1_555 1_555 no Ru C(10) C(9) 71.9(2) 1_555 1_555 1_555 yes Ru C(10) C(11) 66.2(2) 1_555 1_555 1_555 yes Ru C(10) H(10) 133(2) 1_555 1_555 1_555 no C(9) C(10) C(11) 126.6(4) 1_555 1_555 1_555 yes C(9) C(10) H(10) 114(2) 1_555 1_555 1_555 no C(11) C(10) H(10) 118(2) 1_555 1_555 1_555 no Ru C(11) C(10) 76.2(2) 1_555 1_555 1_555 yes Ru C(11) C(12) 73.4(2) 1_555 1_555 1_555 yes Ru C(11) H(11) 115(2) 1_555 1_555 1_555 no C(10) C(11) C(12) 121.7(4) 1_555 1_555 1_555 yes C(10) C(11) H(11) 115(2) 1_555 1_555 1_555 no C(12) C(11) H(11) 122(2) 1_555 1_555 1_555 no Ru C(12) C(11) 69.3(2) 1_555 1_555 1_555 yes Ru C(12) C(13) 112.9(2) 1_555 1_555 1_555 yes Ru C(12) H(12) 114(2) 1_555 1_555 1_555 no C(11) C(12) C(13) 123.8(4) 1_555 1_555 1_555 yes C(11) C(12) H(12) 116(2) 1_555 1_555 1_555 no C(13) C(12) H(12) 112(2) 1_555 1_555 1_555 no C(12) C(13) C(14) 107.5(3) 1_555 1_555 1_555 yes C(12) C(13) H(13a) 111(2) 1_555 1_555 1_555 no C(12) C(13) H(13b) 111(2) 1_555 1_555 1_555 no C(14) C(13) H(13a) 108(2) 1_555 1_555 1_555 no C(14) C(13) H(13b) 111(2) 1_555 1_555 1_555 no H(13a) C(13) H(13b) 106(2) 1_555 1_555 1_555 no C(7) C(14) C(13) 109.6(3) 1_555 1_555 1_555 yes C(7) C(14) H(14a) 112(2) 1_555 1_555 1_555 no C(7) C(14) H(14b) 108(2) 1_555 1_555 1_555 no C(13) C(14) H(14a) 111(2) 1_555 1_555 1_555 no C(13) C(14) H(14b) 110(2) 1_555 1_555 1_555 no H(14a) C(14) H(14b) 104(3) 1_555 1_555 1_555 no N(1) C(15) C(16) 111.3(3) 1_555 1_555 1_555 yes N(1) C(15) H(15a) 105(2) 1_555 1_555 1_555 no N(1) C(15) H(15b) 105(2) 1_555 1_555 1_555 no C(16) C(15) H(15a) 110(2) 1_555 1_555 1_555 no C(16) C(15) H(15b) 113(2) 1_555 1_555 1_555 no H(15a) C(15) H(15b) 110(3) 1_555 1_555 1_555 no O(5) C(16) C(15) 111.6(3) 1_555 1_555 1_555 yes O(5) C(16) H(16a) 109(2) 1_555 1_555 1_555 no O(5) C(16) H(16b) 109(2) 1_555 1_555 1_555 no C(15) C(16) H(16a) 108(2) 1_555 1_555 1_555 no C(15) C(16) H(16b) 110(2) 1_555 1_555 1_555 no H(16a) C(16) H(16b) 107(3) 1_555 1_555 1_555 no O(5) C(17) C(18) 111.8(4) 1_555 1_555 1_555 yes O(5) C(17) H(17a) 109(2) 1_555 1_555 1_555 no O(5) C(17) H(17b) 106(2) 1_555 1_555 1_555 no C(18) C(17) H(17a) 109(2) 1_555 1_555 1_555 no C(18) C(17) H(17b) 108(2) 1_555 1_555 1_555 no H(17a) C(17) H(17b) 111(3) 1_555 1_555 1_555 no N(1) C(18) C(17) 112.0(3) 1_555 1_555 1_555 yes N(1) C(18) H(18a) 106(2) 1_555 1_555 1_555 no N(1) C(18) H(18b) 108(2) 1_555 1_555 1_555 no C(17) C(18) H(18a) 109(2) 1_555 1_555 1_555 no C(17) C(18) H(18b) 110(2) 1_555 1_555 1_555 no H(18a) C(18) H(18b) 109(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru N(1) C(15) C(16) 169.6(3) 1_555 1_555 1_555 1_555 yes Ru N(1) C(18) C(17) -170.4(3) 1_555 1_555 1_555 1_555 yes Ru C(1) C(2) C(5) -111.2(3) 1_555 1_555 1_555 1_555 yes Ru C(1) C(3) O(1) -68.4(4) 1_555 1_555 1_555 1_555 yes Ru C(1) C(3) O(2) 109.3(3) 1_555 1_555 1_555 1_555 yes Ru C(2) C(1) C(3) -104.9(3) 1_555 1_555 1_555 1_555 yes Ru C(2) C(5) O(3) -79.4(4) 1_555 1_555 1_555 1_555 yes Ru C(2) C(5) O(4) 99.6(3) 1_555 1_555 1_555 1_555 yes Ru C(7) C(8) C(9) -44.3(4) 1_555 1_555 1_555 1_555 yes Ru C(7) C(14) C(13) 38.6(4) 1_555 1_555 1_555 1_555 yes Ru C(8) C(7) C(14) 103.3(3) 1_555 1_555 1_555 1_555 yes Ru C(8) C(9) C(10) -34.3(5) 1_555 1_555 1_555 1_555 yes Ru C(9) C(8) C(7) 43.7(4) 1_555 1_555 1_555 1_555 yes Ru C(9) C(10) C(11) -39.6(4) 1_555 1_555 1_555 1_555 yes Ru C(10) C(9) C(8) 33.8(5) 1_555 1_555 1_555 1_555 yes Ru C(10) C(11) C(12) -60.1(3) 1_555 1_555 1_555 1_555 yes Ru C(11) C(10) C(9) 41.5(4) 1_555 1_555 1_555 1_555 yes Ru C(11) C(12) C(13) -104.3(3) 1_555 1_555 1_555 1_555 yes Ru C(12) C(11) C(10) 61.5(3) 1_555 1_555 1_555 1_555 yes Ru C(12) C(13) C(14) 40.6(4) 1_555 1_555 1_555 1_555 yes O(1) C(3) O(2) C(4) 4.0(5) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(1) C(2) 10.8(5) 1_555 1_555 1_555 1_555 yes O(2) C(3) C(1) C(2) -171.5(3) 1_555 1_555 1_555 1_555 yes O(3) C(5) O(4) C(6) 0.3(5) 1_555 1_555 1_555 1_555 yes O(3) C(5) C(2) C(1) 3.8(5) 1_555 1_555 1_555 1_555 yes O(4) C(5) C(2) C(1) -177.2(3) 1_555 1_555 1_555 1_555 yes O(5) C(16) C(15) N(1) 58.4(4) 1_555 1_555 1_555 1_555 yes O(5) C(17) C(18) N(1) -55.9(5) 1_555 1_555 1_555 1_555 yes N(1) Ru C(1) C(2) -77.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(1) C(3) 39.8(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(2) C(1) 101.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(2) C(5) -143.4(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(7) C(8) -70.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(7) C(14) 167.3(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(8) C(7) 112.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(8) C(9) -100.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(9) C(8) 80.9(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(9) C(10) -124.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(10) C(9) 64.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(10) C(11) -150.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(11) C(10) 50.0(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(11) C(12) 179.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(12) C(11) -160(13) 1_555 1_555 1_555 1_555 yes N(1) Ru C(12) C(13) -41(14) 1_555 1_555 1_555 1_555 yes C(1) Ru N(1) C(15) -109.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru N(1) C(18) 117.0(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(2) C(5) 115.6(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(7) C(8) -176.3(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(7) C(14) 61.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(8) C(7) 21(1) 1_555 1_555 1_555 1_555 yes C(1) Ru C(8) C(9) 168(1) 1_555 1_555 1_555 1_555 yes C(1) Ru C(9) C(8) -177.3(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(9) C(10) -22.3(4) 1_555 1_555 1_555 1_555 yes C(1) Ru C(10) C(9) 167.8(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(10) C(11) -46.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(11) C(10) 139.1(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(11) C(12) -91.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(12) C(11) 87.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(12) C(13) -153.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(7) -157.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(8) -177.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(9) 179.6(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(10) -28.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(11) -46.4(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(12) -79.6(2) 1_555 1_555 1_555 1_555 yes C(1) C(3) O(2) C(4) -173.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru N(1) C(15) -148.3(3) 1_555 1_555 1_555 1_555 yes C(2) Ru N(1) C(18) 78.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(1) C(3) 117.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(7) C(8) -155.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(7) C(14) 82.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(8) C(7) 33.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(8) C(9) -179.3(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(9) C(8) 3(1) 1_555 1_555 1_555 1_555 yes C(2) Ru C(9) C(10) 158.2(8) 1_555 1_555 1_555 1_555 yes C(2) Ru C(10) C(9) -172.4(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(10) C(11) -26.5(4) 1_555 1_555 1_555 1_555 yes C(2) Ru C(11) C(10) 166.6(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(11) C(12) -63.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(12) C(11) 126.3(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(12) C(13) -114.6(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(7) 32.5(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(8) 13(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(9) -179.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(10) 165.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(11) 139.7(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(12) 102.3(2) 1_555 1_555 1_555 1_555 yes C(2) C(5) O(4) C(6) -178.8(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(7) 149.5(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(8) 130(1) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(9) -62.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(10) -77.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(11) -103.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(12) -140.7(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) C(2) C(5) 143.9(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(7) -42.1(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(8) -62.1(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(9) -64.8(9) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(10) 87.0(4) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(11) 69.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(12) 36.1(3) 1_555 1_555 1_555 1_555 yes C(7) Ru N(1) C(15) 112.5(3) 1_555 1_555 1_555 1_555 yes C(7) Ru N(1) C(18) -21.0(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(8) C(9) 147.1(4) 1_555 1_555 1_555 1_555 yes C(7) Ru C(9) C(8) -20.4(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(9) C(10) 134.5(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(10) C(9) -42.8(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(10) C(11) 103.2(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(11) C(10) -84.0(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(11) C(12) 45.7(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(12) C(11) -134.5(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(12) C(13) -15.4(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(9) -147.1(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(10) -131.8(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(11) -103.8(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(12) -66.8(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 9.4(8) 1_555 1_555 1_555 1_555 yes C(7) C(14) C(13) C(12) -51.2(4) 1_555 1_555 1_555 1_555 yes C(8) Ru N(1) C(15) 77.5(3) 1_555 1_555 1_555 1_555 yes C(8) Ru N(1) C(18) -56.0(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(7) C(14) -122.0(4) 1_555 1_555 1_555 1_555 yes C(8) Ru C(9) C(10) 155.0(4) 1_555 1_555 1_555 1_555 yes C(8) Ru C(10) C(9) -15.6(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(10) C(11) 130.3(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(11) C(10) -46.6(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(11) C(12) 83.1(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(12) C(11) -99.6(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(12) C(13) 19.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(9) 20.3(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(10) 45.4(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(11) 83.1(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(12) 109.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(14) C(13) -43.3(5) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(10) -155.0(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(11) -133.7(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(12) -98.6(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -5.8(8) 1_555 1_555 1_555 1_555 yes C(9) Ru N(1) C(15) 41.0(3) 1_555 1_555 1_555 1_555 yes C(9) Ru N(1) C(18) -92.6(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(7) C(14) -101.7(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(10) C(11) 146.0(4) 1_555 1_555 1_555 1_555 yes C(9) Ru C(11) C(10) -20.6(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(11) C(12) 109.1(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(12) C(11) -63.0(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(12) C(13) 56.1(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(10) 15.3(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(11) 43.2(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(12) 80.2(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(14) 59.0(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru C(11) -146.0(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru C(12) -115.4(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -18.6(6) 1_555 1_555 1_555 1_555 yes C(10) Ru N(1) C(15) 8.8(3) 1_555 1_555 1_555 1_555 yes C(10) Ru N(1) C(18) -124.7(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(7) C(14) -76.6(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(11) C(12) 129.7(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(12) C(11) -30.7(2) 1_555 1_555 1_555 1_555 yes C(10) Ru C(12) C(13) 88.4(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru C(11) 21.3(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru C(12) 56.4(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) Ru C(12) -129.7(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -42.8(6) 1_555 1_555 1_555 1_555 yes C(11) Ru N(1) C(15) -21.9(4) 1_555 1_555 1_555 1_555 yes C(11) Ru N(1) C(18) -155.4(3) 1_555 1_555 1_555 1_555 yes C(11) Ru C(7) C(14) -38.9(3) 1_555 1_555 1_555 1_555 yes C(11) Ru C(12) C(13) 119.1(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru C(12) 30.5(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 120.2(4) 1_555 1_555 1_555 1_555 yes C(12) Ru N(1) C(15) 138(13) 1_555 1_555 1_555 1_555 yes C(12) Ru N(1) C(18) 5(14) 1_555 1_555 1_555 1_555 yes C(12) Ru C(7) C(14) -12.4(3) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(18) C(17) 52.1(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) O(5) C(17) -59.9(5) 1_555 1_555 1_555 1_555 yes C(16) O(5) C(17) C(18) 58.6(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(18) -53.0(4) 1_555 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 O(1) H(6c) 2.72(4) 1_555 2_765 no O(1) C(6) 3.277(4) 1_555 1_455 no O(1) H(6b) 3.32(4) 1_555 2_765 no O(1) H(6b) 3.40(4) 1_555 1_455 no O(1) C(6) 3.405(5) 1_555 2_765 no O(1) H(6c) 3.52(4) 1_555 1_455 no O(1) O(5) 3.552(4) 1_555 1_554 no O(2) H(16b) 2.84(4) 1_555 1_554 no O(2) H(15a) 2.93(4) 1_555 1_554 no O(2) H(10) 3.02(5) 1_555 2_675 no O(2) H(11) 3.12(4) 1_555 2_675 no O(2) C(11) 3.292(4) 1_555 2_675 no O(2) C(10) 3.336(5) 1_555 2_675 no O(2) C(16) 3.397(5) 1_555 1_554 no O(2) C(15) 3.552(5) 1_555 1_554 no O(3) H(18a) 2.75(4) 1_555 1_554 no O(3) H(4c) 2.79(4) 1_555 1_655 no O(3) H(4b) 3.10(5) 1_555 1_655 no O(3) C(4) 3.270(5) 1_555 1_655 no O(3) C(8) 3.364(5) 1_555 1_554 no O(3) H(7) 3.42(4) 1_555 1_554 no O(3) H(4a) 3.53(4) 1_555 1_655 no O(4) H(17b) 2.63(4) 1_555 2_766 no O(4) H(2) 3.10(3) 1_555 2_765 no O(4) O(4) 3.489(5) 1_555 2_765 no O(4) C(17) 3.520(5) 1_555 2_766 no O(5) H(6c) 2.56(5) 1_555 2_766 no O(5) H(16a) 3.20(4) 1_555 2_666 no O(5) C(3) 3.334(4) 1_555 1_556 no O(5) H(17a) 3.42(4) 1_555 2_666 no O(5) C(6) 3.452(5) 1_555 2_766 no C(1) H(15a) 3.21(4) 1_555 1_554 no C(2) H(6c) 3.35(4) 1_555 2_765 no C(3) H(6c) 3.25(5) 1_555 2_765 no C(3) H(16b) 3.31(4) 1_555 1_554 no C(3) H(15a) 3.34(4) 1_555 1_554 no C(3) H(6a) 3.48(4) 1_555 1_455 no C(4) H(16b) 2.96(5) 1_555 1_554 no C(4) H(6a) 3.08(4) 1_555 1_455 no C(4) C(11) 3.424(6) 1_555 2_675 no C(4) H(14a) 3.45(4) 1_555 1_454 no C(4) H(11) 3.51(4) 1_555 2_675 no C(4) H(14b) 3.55(4) 1_555 1_455 no C(4) H(13a) 3.56(4) 1_555 2_675 no C(5) H(18a) 3.28(4) 1_555 1_554 no C(5) H(8) 3.56(4) 1_555 1_554 no C(6) H(2) 2.97(3) 1_555 2_765 no C(6) H(4c) 3.12(5) 1_555 1_655 no C(6) H(17b) 3.16(4) 1_555 2_766 no C(6) H(16a) 3.21(4) 1_555 1_655 no C(6) H(4b) 3.58(5) 1_555 1_655 no C(6) H(17a) 3.60(5) 1_555 2_765 no C(7) H(4a) 3.30(4) 1_555 1_656 no C(7) H(16b) 3.52(4) 1_555 1_655 no C(7) H(4c) 3.58(4) 1_555 1_656 no C(8) H(13a) 3.15(4) 1_555 2_776 no C(8) H(4a) 3.39(4) 1_555 1_656 no C(8) H(13b) 3.60(3) 1_555 2_776 no C(9) H(13a) 3.24(4) 1_555 2_776 no C(9) H(14a) 3.46(4) 1_555 2_776 no C(9) H(13b) 3.48(3) 1_555 2_776 no C(10) H(4a) 3.03(4) 1_555 2_675 no C(10) H(11) 3.56(4) 1_555 2_675 no C(10) H(14a) 3.58(4) 1_555 2_776 no C(11) H(4a) 2.94(4) 1_555 2_675 no C(11) H(11) 3.31(4) 1_555 2_675 no C(11) H(4b) 3.52(5) 1_555 2_675 no C(12) H(13b) 3.33(4) 1_555 2_775 no C(12) H(4a) 3.35(4) 1_555 2_675 no C(13) H(4a) 3.24(5) 1_555 2_675 no C(13) H(4b) 3.39(5) 1_555 1_655 no C(13) H(13a) 3.43(4) 1_555 2_776 no C(13) H(13b) 3.58(4) 1_555 2_775 no C(14) H(16b) 3.20(4) 1_555 1_655 no C(14) H(4b) 3.29(5) 1_555 1_655 no C(14) H(15b) 3.34(4) 1_555 1_655 no C(14) H(4a) 3.36(5) 1_555 1_656 no C(14) H(13a) 3.58(4) 1_555 2_776 no C(15) H(14a) 3.27(4) 1_555 1_455 no C(15) H(1) 3.52(3) 1_555 1_556 no C(16) H(14a) 3.23(4) 1_555 1_455 no C(16) H(4c) 3.42(4) 1_555 1_556 no C(16) H(14b) 3.45(4) 1_555 1_455 no C(16) H(17a) 3.48(4) 1_555 2_666 no C(17) H(6c) 3.17(4) 1_555 2_766 no C(17) H(18b) 3.37(4) 1_555 2_766 no C(17) H(16a) 3.51(4) 1_555 2_666 no C(17) H(7) 3.54(4) 1_555 2_766 no C(17) H(6b) 3.55(5) 1_555 2_765 no C(18) H(18b) 3.37(4) 1_555 2_766 no C(18) H(17b) 3.57(4) 1_555 2_766 no H(1) H(15a) 2.55(5) 1_555 1_554 no H(1) H(8) 3.08(5) 1_555 1_554 no H(1) H(18a) 3.27(5) 1_555 1_554 no H(1) H(9) 3.28(6) 1_555 1_554 no H(1) H(10) 3.48(6) 1_555 2_675 no H(2) H(6b) 2.73(5) 1_555 2_765 no H(2) H(6c) 2.76(5) 1_555 2_765 no H(2) H(17b) 3.60(5) 1_555 2_766 no H(4a) H(13a) 2.69(6) 1_555 2_675 no H(4a) H(14a) 2.70(6) 1_555 1_454 no H(4a) H(16b) 2.97(6) 1_555 1_554 no H(4a) H(10) 3.21(6) 1_555 2_675 no H(4a) H(7) 3.26(6) 1_555 1_454 no H(4a) H(11) 3.27(6) 1_555 2_675 no H(4a) H(13b) 3.34(6) 1_555 2_675 no H(4a) H(8) 3.35(6) 1_555 1_454 no H(4b) H(14b) 2.63(7) 1_555 1_455 no H(4b) H(6a) 2.76(6) 1_555 1_455 no H(4b) H(13b) 2.85(6) 1_555 1_455 no H(4b) H(12) 3.40(6) 1_555 1_455 no H(4b) H(11) 3.46(6) 1_555 2_675 no H(4b) H(14a) 3.53(7) 1_555 1_455 no H(4c) H(6a) 2.52(6) 1_555 1_455 no H(4c) H(16b) 2.56(6) 1_555 1_554 no H(4c) H(6b) 2.78(6) 1_555 1_455 no H(4c) H(7) 3.08(6) 1_555 1_454 no H(4c) H(14a) 3.48(6) 1_555 1_454 no H(4c) H(8) 3.50(6) 1_555 1_454 no H(4c) H(17a) 3.59(7) 1_555 2_665 no H(6a) H(16a) 2.69(6) 1_555 1_655 no H(6a) H(17b) 3.57(6) 1_555 2_766 no H(6b) H(17a) 2.69(6) 1_555 2_765 no H(6b) H(18b) 3.30(6) 1_555 2_765 no H(6b) H(19) 3.43(5) 1_555 2_765 no H(6c) H(17b) 2.72(6) 1_555 2_766 no H(6c) H(16a) 2.96(6) 1_555 1_655 no H(7) H(17b) 2.90(6) 1_555 2_766 no H(7) H(16b) 3.02(6) 1_555 1_655 no H(7) H(17a) 3.30(6) 1_555 2_766 no H(8) H(12) 3.34(6) 1_555 1_556 no H(8) H(13a) 3.51(6) 1_555 2_776 no H(9) H(10) 2.84(7) 1_555 2_676 no H(9) H(13b) 3.33(6) 1_555 2_776 no H(9) H(13a) 3.52(6) 1_555 2_776 no H(9) H(14a) 3.57(6) 1_555 2_776 no H(10) H(11) 3.06(6) 1_555 2_675 no H(10) H(15a) 3.18(6) 1_555 2_676 no H(10) H(10) 3.48(9) 1_555 2_676 no H(10) H(15b) 3.59(6) 1_555 2_676 no H(12) H(13b) 2.90(5) 1_555 2_775 no H(13a) H(13a) 2.62(8) 1_555 2_776 no H(13a) H(14a) 3.27(6) 1_555 2_776 no H(13b) H(13b) 2.96(7) 1_555 2_775 no H(14a) H(16b) 2.66(6) 1_555 1_655 no H(14a) H(15b) 2.71(6) 1_555 1_655 no H(14a) H(16a) 3.37(6) 1_555 1_655 no H(14b) H(15b) 3.06(6) 1_555 1_655 no H(14b) H(16b) 3.09(6) 1_555 1_655 no H(14b) H(16a) 3.14(6) 1_555 1_655 no H(16a) H(17a) 3.29(6) 1_555 2_666 no H(16a) H(17b) 3.41(5) 1_555 2_666 no H(16b) H(17a) 3.17(6) 1_555 2_666 no H(17b) H(18b) 2.71(6) 1_555 2_766 no H(18a) H(18b) 3.45(6) 1_555 2_766 no H(18b) H(18b) 2.88(8) 1_555 2_766 no #------------------------------------------------------------------------------ _publ_contact_author_name ' Take-aki Mitsudo' _publ_contact_author_address ; Department of Energy and hydrocarbon Chemistry, Graduate School of Engineering, Kyoto university, Sakyo-ku, Kyoto 606-8501, Japan ; _publ_contact_author_email ' mitsudo@scl.kyoto-u.ac.jp ' _publ_contact_author_fax ' +81-75-753-4976 ' _publ_contact_author_phone ' +81-75-753-5685 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc., Dalton Trans.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name 'Prof. A. G. Orpen' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _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. 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_5e #------------------------------------------------------------------------------ _audit_creation_date 'Sat Sep 4 16:57:35 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record 'Man Sep 6 1999' #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP (Johnson C. K. 1976)' #------------------------------------------------------------------------------ _chemical_compound_source 'prepared by T. Mitsudo et al.' _chemical_name_common Ru(\h6-cot)(dmfm)(py) _chemical_formula_weight 430.46 _chemical_formula_analytical 'C19 H23 N O4 Ru ' _chemical_formula_sum 'C19 H23 N O4 Ru ' _chemical_formula_moiety 'C19 H23 N O4 Ru ' _chemical_formula_structural 'C19 H23 N O4 Ru ' _chemical_melting_point '68 - 69_C (dec)' #------------------------------------------------------------------------------ _cell_length_a 9.303(4) _cell_length_b 13.772(7) _cell_length_c 7.379(3) _cell_angle_alpha 99.29(4) _cell_angle_beta 101.56(3) _cell_angle_gamma 86.71(4) _cell_volume 913.8(7) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _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 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.564 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 440.00 _exptl_absorpt_coefficient_mu 0.881 _exptl_absorpt_correction_type none _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 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -5.57 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 2 0 -1 2 1 -2 2 0 _diffrn_reflns_number 4451 _reflns_number_total 4193 _reflns_number_gt 3747 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_av_sigmaI/netI 0.032 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.03901 _diffrn_orient_matrix_UB_12 0.04651 _diffrn_orient_matrix_UB_13 0.09860 _diffrn_orient_matrix_UB_21 0.08398 _diffrn_orient_matrix_UB_22 -0.01869 _diffrn_orient_matrix_UB_23 0.09684 _diffrn_orient_matrix_UB_31 0.05891 _diffrn_orient_matrix_UB_32 0.05390 _diffrn_orient_matrix_UB_33 -0.02219 #------------------------------------------------------------------------------ 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) ; 'N' 'N' 0.006 0.003 ;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) ; #------------------------------------------------------------------------------ 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 Ru Ru 0.69451(3) 0.19289(2) 0.31566(3) 0.03075(6) Uani 1.00 d . . . O(1) O 0.3714(2) 0.3383(2) 0.1358(3) 0.0457(6) Uani 1.00 d . . . O(2) O 0.3544(2) 0.1914(2) -0.0500(3) 0.0446(6) Uani 1.00 d . . . O(3) O 0.8811(3) 0.3019(2) -0.0004(3) 0.0564(8) Uani 1.00 d . . . O(4) O 0.9008(3) 0.4122(2) 0.2639(4) 0.0551(7) Uani 1.00 d . . . N(1) N 0.5654(3) 0.2852(2) 0.4952(3) 0.0372(6) Uani 1.00 d . . . C(1) C 0.5897(3) 0.2500(2) 0.0687(4) 0.0357(7) Uani 1.00 d . . . C(2) C 0.6922(3) 0.3194(2) 0.1844(4) 0.0361(7) Uani 1.00 d . . . C(3) C 0.4313(3) 0.2677(2) 0.0589(4) 0.0355(7) Uani 1.00 d . . . C(4) C 0.1979(4) 0.1988(3) -0.0605(6) 0.055(1) Uani 1.00 d . . . C(5) C 0.8303(3) 0.3405(2) 0.1329(4) 0.0407(8) Uani 1.00 d . . . C(6) C 1.0418(5) 0.4403(4) 0.2404(9) 0.074(2) Uani 1.00 d . . . C(7) C 0.9171(3) 0.2034(2) 0.4981(4) 0.0426(8) Uani 1.00 d . . . C(8) C 0.8262(4) 0.1515(3) 0.5797(4) 0.0462(9) Uani 1.00 d . . . C(9) C 0.7234(4) 0.0751(3) 0.5010(5) 0.052(1) Uani 1.00 d . . . C(10) C 0.6617(4) 0.0310(3) 0.3156(6) 0.053(1) Uani 1.00 d . . . C(11) C 0.6980(4) 0.0507(2) 0.1478(5) 0.0483(9) Uani 1.00 d . . . C(12) C 0.8290(4) 0.0956(2) 0.1452(4) 0.0431(8) Uani 1.00 d . . . C(13) C 0.9753(4) 0.0683(3) 0.2601(5) 0.0478(9) Uani 1.00 d . . . C(14) C 1.0331(4) 0.1591(3) 0.3901(5) 0.0473(9) Uani 1.00 d . . . C(15) C 0.6222(4) 0.3675(2) 0.6036(5) 0.0473(9) Uani 1.00 d . . . C(16) C 0.5437(5) 0.4297(3) 0.7176(5) 0.057(1) Uani 1.00 d . . . C(17) C 0.4038(5) 0.4069(3) 0.7222(6) 0.059(1) Uani 1.00 d . . . C(18) C 0.3450(4) 0.3226(3) 0.6138(6) 0.056(1) Uani 1.00 d . . . C(19) C 0.4281(4) 0.2631(3) 0.5025(5) 0.0456(9) Uani 1.00 d . . . H(1) H 0.614(4) 0.207(2) -0.055(5) 0.048(9) Uiso 1.00 d . . . H(2) H 0.650(3) 0.381(2) 0.264(4) 0.041(8) Uiso 1.00 d . . . H(4a) H 0.161(5) 0.262(3) -0.089(6) 0.07(1) Uiso 1.00 d . . . H(4b) H 0.174(5) 0.190(4) 0.085(7) 0.102(10) Uiso 1.00 d . . . H(4c) H 0.164(5) 0.139(4) -0.124(7) 0.098(10) Uiso 1.00 d . . . H(6a) H 1.108(7) 0.395(5) 0.234(9) 0.139(7) Uiso 1.00 calc . . . H(6b) H 1.035(7) 0.497(5) 0.208(10) 0.145(7) Uiso 1.00 calc . . . H(6c) H 1.093(7) 0.500(5) 0.386(9) 0.141(8) Uiso 1.00 calc . . . H(7) H 0.945(4) 0.268(3) 0.582(5) 0.048(9) Uiso 1.00 d . . . H(8) H 0.804(4) 0.185(3) 0.707(5) 0.058(9) Uiso 1.00 d . . . H(9) H 0.672(5) 0.060(3) 0.596(6) 0.071(10) Uiso 1.00 d . . . H(10) H 0.575(5) -0.007(3) 0.300(6) 0.08(1) Uiso 1.00 d . . . H(11) H 0.616(4) 0.031(2) 0.022(5) 0.043(8) Uiso 1.00 d . . . H(12) H 0.836(4) 0.119(2) 0.024(5) 0.047(9) Uiso 1.00 d . . . H(13a) H 0.959(4) 0.016(3) 0.332(5) 0.050(9) Uiso 1.00 d . . . H(13b) H 1.046(4) 0.046(3) 0.180(5) 0.055(9) Uiso 1.00 d . . . H(14a) H 1.132(4) 0.146(3) 0.479(5) 0.056(9) Uiso 1.00 d . . . H(14b) H 1.067(4) 0.204(2) 0.315(5) 0.042(8) Uiso 1.00 d . . . H(15) H 0.725(4) 0.388(3) 0.600(5) 0.055(9) Uiso 1.00 d . . . H(16) H 0.594(4) 0.490(3) 0.785(6) 0.069(10) Uiso 1.00 d . . . H(17) H 0.347(5) 0.446(3) 0.799(6) 0.08(1) Uiso 1.00 d . . . H(18) H 0.247(5) 0.302(3) 0.608(6) 0.08(1) Uiso 1.00 d . . . H(19) H 0.382(4) 0.201(3) 0.417(5) 0.055(9) 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 Ru 0.0295(1) 0.0297(1) 0.0295(1) 0.00196(8) 0.00134(8) 0.00052(8) O(1) 0.038(1) 0.041(1) 0.052(1) 0.0075(9) 0.0042(10) -0.0028(10) O(2) 0.034(1) 0.043(1) 0.049(1) 0.0001(9) -0.0019(9) -0.0033(10) O(3) 0.046(1) 0.077(2) 0.046(1) -0.002(1) 0.017(1) 0.001(1) O(4) 0.044(1) 0.053(1) 0.067(2) -0.013(1) 0.015(1) -0.004(1) N(1) 0.038(1) 0.037(1) 0.034(1) 0.001(1) 0.006(1) 0.002(1) C(1) 0.032(1) 0.040(2) 0.032(1) 0.005(1) 0.000(1) 0.006(1) C(2) 0.033(1) 0.036(1) 0.038(2) 0.002(1) 0.004(1) 0.007(1) C(3) 0.035(1) 0.037(1) 0.032(1) 0.003(1) 0.000(1) 0.006(1) C(4) 0.035(2) 0.060(2) 0.064(2) -0.006(2) 0.000(2) -0.001(2) C(5) 0.036(2) 0.042(2) 0.043(2) 0.002(1) 0.003(1) 0.010(1) C(6) 0.047(2) 0.074(3) 0.103(4) -0.021(2) 0.016(2) 0.012(3) C(7) 0.036(2) 0.045(2) 0.038(2) 0.002(1) -0.007(1) -0.002(1) C(8) 0.048(2) 0.055(2) 0.032(2) 0.014(2) -0.001(1) 0.011(1) C(9) 0.057(2) 0.048(2) 0.057(2) 0.008(2) 0.015(2) 0.025(2) C(10) 0.049(2) 0.034(2) 0.075(3) -0.003(1) 0.006(2) 0.008(2) C(11) 0.051(2) 0.032(2) 0.051(2) 0.006(1) -0.004(2) -0.009(1) C(12) 0.046(2) 0.041(2) 0.036(2) 0.014(1) 0.004(1) -0.003(1) C(13) 0.043(2) 0.050(2) 0.046(2) 0.017(1) 0.006(1) 0.004(2) C(14) 0.033(2) 0.054(2) 0.051(2) 0.005(1) 0.002(1) 0.006(2) C(15) 0.051(2) 0.041(2) 0.046(2) -0.004(1) 0.010(2) -0.005(1) C(16) 0.081(3) 0.038(2) 0.051(2) 0.002(2) 0.018(2) -0.004(2) C(17) 0.079(3) 0.050(2) 0.055(2) 0.020(2) 0.033(2) 0.013(2) C(18) 0.052(2) 0.064(2) 0.057(2) 0.007(2) 0.025(2) 0.013(2) C(19) 0.042(2) 0.050(2) 0.045(2) -0.002(1) 0.011(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 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 3747 _refine_ls_number_parameters 318 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0261 _refine_ls_R_factor_gt 0.0261 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0316 _refine_ls_wR_factor_gt 0.0316 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.87 _refine_diff_density_max 0.20 #------------------------------------------------------------------------------ _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 Ru N(1) 2.175(3) 1_555 1_555 yes Ru C(1) 2.134(3) 1_555 1_555 yes Ru C(2) 2.122(3) 1_555 1_555 yes Ru C(7) 2.231(3) 1_555 1_555 yes Ru C(8) 2.223(3) 1_555 1_555 yes Ru C(9) 2.257(3) 1_555 1_555 yes Ru C(10) 2.267(4) 1_555 1_555 yes Ru C(11) 2.143(3) 1_555 1_555 yes Ru C(12) 2.199(3) 1_555 1_555 yes O(1) C(3) 1.209(4) 1_555 1_555 yes O(2) C(3) 1.358(4) 1_555 1_555 yes O(2) C(4) 1.441(4) 1_555 1_555 yes O(3) C(5) 1.209(4) 1_555 1_555 yes O(4) C(5) 1.361(4) 1_555 1_555 yes O(4) C(6) 1.439(5) 1_555 1_555 yes N(1) C(15) 1.345(4) 1_555 1_555 yes N(1) C(19) 1.344(4) 1_555 1_555 yes C(1) C(2) 1.438(4) 1_555 1_555 yes C(1) C(3) 1.469(4) 1_555 1_555 yes C(1) H(1) 1.06(3) 1_555 1_555 no C(2) C(5) 1.467(4) 1_555 1_555 yes C(2) H(2) 1.05(3) 1_555 1_555 no C(4) H(4a) 0.96(4) 1_555 1_555 no C(4) H(4b) 1.16(5) 1_555 1_555 no C(4) H(4c) 0.92(5) 1_555 1_555 no C(6) H(6a) 0.85(6) 1_555 1_555 no C(6) H(6b) 0.85(7) 1_555 1_555 no C(6) H(6c) 1.27(6) 1_555 1_555 no C(7) C(8) 1.415(5) 1_555 1_555 yes C(7) C(14) 1.510(5) 1_555 1_555 yes C(7) H(7) 1.01(3) 1_555 1_555 no C(8) C(9) 1.433(5) 1_555 1_555 yes C(8) H(8) 1.03(4) 1_555 1_555 no C(9) C(10) 1.424(5) 1_555 1_555 yes C(9) H(9) 0.98(4) 1_555 1_555 no C(10) C(11) 1.417(5) 1_555 1_555 yes C(10) H(10) 0.96(4) 1_555 1_555 no C(11) C(12) 1.402(5) 1_555 1_555 yes C(11) H(11) 1.08(3) 1_555 1_555 no C(12) C(13) 1.515(4) 1_555 1_555 yes C(12) H(12) 1.01(3) 1_555 1_555 no C(13) C(14) 1.502(5) 1_555 1_555 yes C(13) H(13a) 1.00(4) 1_555 1_555 no C(13) H(13b) 0.97(4) 1_555 1_555 no C(14) H(14a) 1.04(4) 1_555 1_555 no C(14) H(14b) 0.99(3) 1_555 1_555 no C(15) C(16) 1.385(5) 1_555 1_555 yes C(15) H(15) 1.02(4) 1_555 1_555 no C(16) C(17) 1.364(6) 1_555 1_555 yes C(16) H(16) 0.98(4) 1_555 1_555 no C(17) C(18) 1.373(6) 1_555 1_555 yes C(17) H(17) 0.94(4) 1_555 1_555 no C(18) C(19) 1.381(5) 1_555 1_555 yes C(18) H(18) 0.96(4) 1_555 1_555 no C(19) H(19) 1.04(4) 1_555 1_555 no #------------------------------------------------------------------------------ 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 N(1) Ru C(1) 94.2(1) 1_555 1_555 1_555 yes N(1) Ru C(2) 84.6(1) 1_555 1_555 1_555 yes N(1) Ru C(7) 100.8(1) 1_555 1_555 1_555 yes N(1) Ru C(8) 85.5(1) 1_555 1_555 1_555 yes N(1) Ru C(9) 91.4(1) 1_555 1_555 1_555 yes N(1) Ru C(10) 111.1(1) 1_555 1_555 1_555 yes N(1) Ru C(11) 141.8(1) 1_555 1_555 1_555 yes N(1) Ru C(12) 177.3(1) 1_555 1_555 1_555 yes C(1) Ru C(2) 39.5(1) 1_555 1_555 1_555 yes C(1) Ru C(7) 135.3(1) 1_555 1_555 1_555 yes C(1) Ru C(8) 171.6(1) 1_555 1_555 1_555 yes C(1) Ru C(9) 151.0(1) 1_555 1_555 1_555 yes C(1) Ru C(10) 115.9(1) 1_555 1_555 1_555 yes C(1) Ru C(11) 88.1(1) 1_555 1_555 1_555 yes C(1) Ru C(12) 88.5(1) 1_555 1_555 1_555 yes C(2) Ru C(7) 100.2(1) 1_555 1_555 1_555 yes C(2) Ru C(8) 132.3(1) 1_555 1_555 1_555 yes C(2) Ru C(9) 169.3(1) 1_555 1_555 1_555 yes C(2) Ru C(10) 153.6(1) 1_555 1_555 1_555 yes C(2) Ru C(11) 118.4(1) 1_555 1_555 1_555 yes C(2) Ru C(12) 97.8(1) 1_555 1_555 1_555 yes C(7) Ru C(8) 37.0(1) 1_555 1_555 1_555 yes C(7) Ru C(9) 70.8(1) 1_555 1_555 1_555 yes C(7) Ru C(10) 97.4(1) 1_555 1_555 1_555 yes C(7) Ru C(11) 104.0(1) 1_555 1_555 1_555 yes C(7) Ru C(12) 77.5(1) 1_555 1_555 1_555 yes C(8) Ru C(9) 37.3(1) 1_555 1_555 1_555 yes C(8) Ru C(10) 71.8(1) 1_555 1_555 1_555 yes C(8) Ru C(11) 97.3(1) 1_555 1_555 1_555 yes C(8) Ru C(12) 91.9(1) 1_555 1_555 1_555 yes C(9) Ru C(10) 36.7(1) 1_555 1_555 1_555 yes C(9) Ru C(11) 70.4(1) 1_555 1_555 1_555 yes C(9) Ru C(12) 86.0(1) 1_555 1_555 1_555 yes C(10) Ru C(11) 37.3(1) 1_555 1_555 1_555 yes C(10) Ru C(12) 67.1(1) 1_555 1_555 1_555 yes C(11) Ru C(12) 37.7(1) 1_555 1_555 1_555 yes C(3) O(2) C(4) 115.2(3) 1_555 1_555 1_555 yes C(5) O(4) C(6) 117.3(3) 1_555 1_555 1_555 yes Ru N(1) C(15) 120.2(2) 1_555 1_555 1_555 yes Ru N(1) C(19) 122.1(2) 1_555 1_555 1_555 yes C(15) N(1) C(19) 117.6(3) 1_555 1_555 1_555 yes Ru C(1) C(2) 69.8(2) 1_555 1_555 1_555 yes Ru C(1) C(3) 112.7(2) 1_555 1_555 1_555 yes Ru C(1) H(1) 112(1) 1_555 1_555 1_555 no C(2) C(1) C(3) 120.1(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 121(1) 1_555 1_555 1_555 no C(3) C(1) H(1) 112(1) 1_555 1_555 1_555 no Ru C(2) C(1) 70.7(2) 1_555 1_555 1_555 yes Ru C(2) C(5) 116.2(2) 1_555 1_555 1_555 yes Ru C(2) H(2) 110(1) 1_555 1_555 1_555 no C(1) C(2) C(5) 122.6(3) 1_555 1_555 1_555 yes C(1) C(2) H(2) 117(1) 1_555 1_555 1_555 no C(5) C(2) H(2) 112(1) 1_555 1_555 1_555 no O(1) C(3) O(2) 122.0(3) 1_555 1_555 1_555 yes O(1) C(3) C(1) 127.2(3) 1_555 1_555 1_555 yes O(2) C(3) C(1) 110.7(2) 1_555 1_555 1_555 yes O(2) C(4) H(4a) 110(2) 1_555 1_555 1_555 no O(2) C(4) H(4b) 108(2) 1_555 1_555 1_555 no O(2) C(4) H(4c) 104(3) 1_555 1_555 1_555 no H(4a) C(4) H(4b) 108(3) 1_555 1_555 1_555 no H(4a) C(4) H(4c) 125(3) 1_555 1_555 1_555 no H(4b) C(4) H(4c) 97(3) 1_555 1_555 1_555 no O(3) C(5) O(4) 122.4(3) 1_555 1_555 1_555 yes O(3) C(5) C(2) 128.2(3) 1_555 1_555 1_555 yes O(4) C(5) C(2) 109.4(3) 1_555 1_555 1_555 yes O(4) C(6) H(6a) 117(4) 1_555 1_555 1_555 no O(4) C(6) H(6b) 110(4) 1_555 1_555 1_555 no O(4) C(6) H(6c) 106(2) 1_555 1_555 1_555 no H(6a) C(6) H(6b) 130(6) 1_555 1_555 1_555 no H(6a) C(6) H(6c) 104(5) 1_555 1_555 1_555 no H(6b) C(6) H(6c) 73(4) 1_555 1_555 1_555 no Ru C(7) C(8) 71.2(2) 1_555 1_555 1_555 yes Ru C(7) C(14) 110.9(2) 1_555 1_555 1_555 yes Ru C(7) H(7) 118(1) 1_555 1_555 1_555 no C(8) C(7) C(14) 126.5(3) 1_555 1_555 1_555 yes C(8) C(7) H(7) 109(1) 1_555 1_555 1_555 no C(14) C(7) H(7) 114(1) 1_555 1_555 1_555 no Ru C(8) C(7) 71.8(2) 1_555 1_555 1_555 yes Ru C(8) C(9) 72.6(2) 1_555 1_555 1_555 yes Ru C(8) H(8) 119(2) 1_555 1_555 1_555 no C(7) C(8) C(9) 131.9(3) 1_555 1_555 1_555 yes C(7) C(8) H(8) 115(2) 1_555 1_555 1_555 no C(9) C(8) H(8) 109(2) 1_555 1_555 1_555 no Ru C(9) C(8) 70.1(2) 1_555 1_555 1_555 yes Ru C(9) C(10) 72.0(2) 1_555 1_555 1_555 yes Ru C(9) H(9) 133(2) 1_555 1_555 1_555 no C(8) C(9) C(10) 134.6(3) 1_555 1_555 1_555 yes C(8) C(9) H(9) 110(2) 1_555 1_555 1_555 no C(10) C(9) H(9) 113(2) 1_555 1_555 1_555 no Ru C(10) C(9) 71.3(2) 1_555 1_555 1_555 yes Ru C(10) C(11) 66.6(2) 1_555 1_555 1_555 yes Ru C(10) H(10) 132(2) 1_555 1_555 1_555 no C(9) C(10) C(11) 126.6(3) 1_555 1_555 1_555 yes C(9) C(10) H(10) 117(2) 1_555 1_555 1_555 no C(11) C(10) H(10) 115(2) 1_555 1_555 1_555 no Ru C(11) C(10) 76.1(2) 1_555 1_555 1_555 yes Ru C(11) C(12) 73.3(2) 1_555 1_555 1_555 yes Ru C(11) H(11) 121(1) 1_555 1_555 1_555 no C(10) C(11) C(12) 122.3(3) 1_555 1_555 1_555 yes C(10) C(11) H(11) 115(1) 1_555 1_555 1_555 no C(12) C(11) H(11) 122(1) 1_555 1_555 1_555 no Ru C(12) C(11) 69.0(2) 1_555 1_555 1_555 yes Ru C(12) C(13) 112.0(2) 1_555 1_555 1_555 yes Ru C(12) H(12) 113(1) 1_555 1_555 1_555 no C(11) C(12) C(13) 122.6(3) 1_555 1_555 1_555 yes C(11) C(12) H(12) 116(1) 1_555 1_555 1_555 no C(13) C(12) H(12) 114(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 107.8(3) 1_555 1_555 1_555 yes C(12) C(13) H(13a) 108(2) 1_555 1_555 1_555 no C(12) C(13) H(13b) 110(2) 1_555 1_555 1_555 no C(14) C(13) H(13a) 111(2) 1_555 1_555 1_555 no C(14) C(13) H(13b) 108(2) 1_555 1_555 1_555 no H(13a) C(13) H(13b) 110(2) 1_555 1_555 1_555 no C(7) C(14) C(13) 109.4(3) 1_555 1_555 1_555 yes C(7) C(14) H(14a) 111(2) 1_555 1_555 1_555 no C(7) C(14) H(14b) 114(1) 1_555 1_555 1_555 no C(13) C(14) H(14a) 112(2) 1_555 1_555 1_555 no C(13) C(14) H(14b) 108(1) 1_555 1_555 1_555 no H(14a) C(14) H(14b) 100(2) 1_555 1_555 1_555 no N(1) C(15) C(16) 122.5(3) 1_555 1_555 1_555 yes N(1) C(15) H(15) 120(2) 1_555 1_555 1_555 no C(16) C(15) H(15) 117(2) 1_555 1_555 1_555 no C(15) C(16) C(17) 119.2(4) 1_555 1_555 1_555 yes C(15) C(16) H(16) 115(2) 1_555 1_555 1_555 no C(17) C(16) H(16) 125(2) 1_555 1_555 1_555 no C(16) C(17) C(18) 119.0(3) 1_555 1_555 1_555 yes C(16) C(17) H(17) 122(2) 1_555 1_555 1_555 no C(18) C(17) H(17) 118(2) 1_555 1_555 1_555 no C(17) C(18) C(19) 119.5(4) 1_555 1_555 1_555 yes C(17) C(18) H(18) 123(2) 1_555 1_555 1_555 no C(19) C(18) H(18) 116(2) 1_555 1_555 1_555 no N(1) C(19) C(18) 122.2(3) 1_555 1_555 1_555 yes N(1) C(19) H(19) 118(2) 1_555 1_555 1_555 no C(18) C(19) H(19) 119(2) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru N(1) C(15) C(16) 178.7(3) 1_555 1_555 1_555 1_555 yes Ru N(1) C(19) C(18) -178.8(3) 1_555 1_555 1_555 1_555 yes Ru C(1) C(2) C(5) 109.3(3) 1_555 1_555 1_555 1_555 yes Ru C(1) C(3) O(1) 81.3(4) 1_555 1_555 1_555 1_555 yes Ru C(1) C(3) O(2) -97.8(2) 1_555 1_555 1_555 1_555 yes Ru C(2) C(1) C(3) 105.2(3) 1_555 1_555 1_555 1_555 yes Ru C(2) C(5) O(3) 78.7(4) 1_555 1_555 1_555 1_555 yes Ru C(2) C(5) O(4) -100.1(3) 1_555 1_555 1_555 1_555 yes Ru C(7) C(8) C(9) 44.1(4) 1_555 1_555 1_555 1_555 yes Ru C(7) C(14) C(13) -38.9(3) 1_555 1_555 1_555 1_555 yes Ru C(8) C(7) C(14) -102.5(3) 1_555 1_555 1_555 1_555 yes Ru C(8) C(9) C(10) 35.2(4) 1_555 1_555 1_555 1_555 yes Ru C(9) C(8) C(7) -43.9(4) 1_555 1_555 1_555 1_555 yes Ru C(9) C(10) C(11) 39.2(3) 1_555 1_555 1_555 1_555 yes Ru C(10) C(9) C(8) -34.8(4) 1_555 1_555 1_555 1_555 yes Ru C(10) C(11) C(12) 59.6(3) 1_555 1_555 1_555 1_555 yes Ru C(11) C(10) C(9) -40.7(4) 1_555 1_555 1_555 1_555 yes Ru C(11) C(12) C(13) 103.3(3) 1_555 1_555 1_555 1_555 yes Ru C(12) C(11) C(10) -60.9(3) 1_555 1_555 1_555 1_555 yes Ru C(12) C(13) C(14) -41.5(4) 1_555 1_555 1_555 1_555 yes O(1) C(3) O(2) C(4) -2.5(4) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(1) C(2) 2.2(5) 1_555 1_555 1_555 1_555 yes O(2) C(3) C(1) C(2) -176.9(3) 1_555 1_555 1_555 1_555 yes O(3) C(5) O(4) C(6) -1.1(5) 1_555 1_555 1_555 1_555 yes O(3) C(5) C(2) C(1) -4.3(5) 1_555 1_555 1_555 1_555 yes O(4) C(5) C(2) C(1) 177.0(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(1) C(2) 76.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(1) C(3) -38.9(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(2) C(1) -103.4(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(2) C(5) 139.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(7) C(8) 67.3(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(7) C(14) -169.9(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(8) C(7) -114.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(8) C(9) 98.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(9) C(8) -80.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(9) C(10) 124.9(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(10) C(9) -61.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(10) C(11) 152.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(11) C(10) -45.2(3) 1_555 1_555 1_555 1_555 yes N(1) Ru C(11) C(12) -175.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(12) C(11) 80(2) 1_555 1_555 1_555 1_555 yes N(1) Ru C(12) C(13) -37(2) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(16) C(17) 0.5(6) 1_555 1_555 1_555 1_555 yes N(1) C(19) C(18) C(17) -0.5(6) 1_555 1_555 1_555 1_555 yes C(1) Ru N(1) C(15) -100.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru N(1) C(19) 79.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(2) C(5) -117.6(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(7) C(8) 174.7(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(7) C(14) -62.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru C(8) C(7) -26.2(9) 1_555 1_555 1_555 1_555 yes C(1) Ru C(8) C(9) -173.3(8) 1_555 1_555 1_555 1_555 yes C(1) Ru C(9) C(8) 178.0(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(9) C(10) 23.6(4) 1_555 1_555 1_555 1_555 yes C(1) Ru C(10) C(9) -167.6(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(10) C(11) 46.0(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(11) C(10) -139.6(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(11) C(12) 89.9(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(12) C(11) -89.0(2) 1_555 1_555 1_555 1_555 yes C(1) Ru C(12) C(13) 153.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(7) 156.6(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(8) 177.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(9) -171.6(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(10) 25.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(11) 44.5(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru C(12) 77.9(2) 1_555 1_555 1_555 1_555 yes C(1) C(3) O(2) C(4) 176.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru N(1) C(15) -61.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru N(1) C(19) 118.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(1) C(3) -115.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(7) C(8) 153.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(7) C(14) -83.5(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(8) C(7) -36.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(8) C(9) 176.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(9) C(8) -13.1(8) 1_555 1_555 1_555 1_555 yes C(2) Ru C(9) C(10) -167.5(6) 1_555 1_555 1_555 1_555 yes C(2) Ru C(10) C(9) 174.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru C(10) C(11) 28.4(4) 1_555 1_555 1_555 1_555 yes C(2) Ru C(11) C(10) -166.1(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(11) C(12) 63.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(12) C(11) -127.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru C(12) C(13) 114.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(7) -33.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(8) -11.6(9) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(9) 176.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(10) -167.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(11) -141.9(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru C(12) -104.3(2) 1_555 1_555 1_555 1_555 yes C(2) C(5) O(4) C(6) 177.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(7) -149.0(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(8) -126.7(8) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(9) 61.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(10) 77.0(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(11) 102.9(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru C(12) 140.6(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) C(2) C(5) -145.4(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(7) 38.9(2) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(8) 60.1(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(9) 70.8(8) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(10) -92.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(11) -73.2(3) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru C(12) -39.7(2) 1_555 1_555 1_555 1_555 yes C(7) Ru N(1) C(15) 37.6(3) 1_555 1_555 1_555 1_555 yes C(7) Ru N(1) C(19) -142.5(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(8) C(9) -147.1(3) 1_555 1_555 1_555 1_555 yes C(7) Ru C(9) C(8) 20.3(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(9) C(10) -134.1(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(10) C(9) 43.1(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(10) C(11) -103.3(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(11) C(10) 83.9(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(11) C(12) -46.6(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(12) C(11) 133.8(2) 1_555 1_555 1_555 1_555 yes C(7) Ru C(12) C(13) 15.9(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(9) 147.1(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(10) 131.3(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(11) 103.6(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru C(12) 66.2(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -8.6(7) 1_555 1_555 1_555 1_555 yes C(7) C(14) C(13) C(12) 52.4(4) 1_555 1_555 1_555 1_555 yes C(8) Ru N(1) C(15) 71.5(3) 1_555 1_555 1_555 1_555 yes C(8) Ru N(1) C(19) -108.6(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(7) C(14) 122.8(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(9) C(10) -154.4(3) 1_555 1_555 1_555 1_555 yes C(8) Ru C(10) C(9) 16.0(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(10) C(11) -130.5(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(11) C(10) 46.8(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(11) C(12) -83.7(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(12) C(11) 99.4(2) 1_555 1_555 1_555 1_555 yes C(8) Ru C(12) C(13) -18.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(9) -20.4(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(10) -46.0(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(11) -83.5(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru C(12) -110.5(2) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(14) C(13) 42.6(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(10) 154.4(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(11) 133.6(2) 1_555 1_555 1_555 1_555 yes C(8) C(9) Ru C(12) 98.4(2) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 4.4(7) 1_555 1_555 1_555 1_555 yes C(9) Ru N(1) C(15) 108.4(3) 1_555 1_555 1_555 1_555 yes C(9) Ru N(1) C(19) -71.7(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(7) C(14) 102.4(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(10) C(11) -146.4(3) 1_555 1_555 1_555 1_555 yes C(9) Ru C(11) C(10) 20.5(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(11) C(12) -109.9(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(12) C(11) 62.6(2) 1_555 1_555 1_555 1_555 yes C(9) Ru C(12) C(13) -55.3(3) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(10) -15.8(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(11) -43.5(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru C(12) -80.9(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(14) -58.4(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru C(11) 146.4(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru C(12) 116.1(2) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 18.9(5) 1_555 1_555 1_555 1_555 yes C(10) Ru N(1) C(15) 140.1(3) 1_555 1_555 1_555 1_555 yes C(10) Ru N(1) C(19) -40.0(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(7) C(14) 76.8(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(11) C(12) -130.5(3) 1_555 1_555 1_555 1_555 yes C(10) Ru C(12) C(11) 30.1(2) 1_555 1_555 1_555 1_555 yes C(10) Ru C(12) C(13) -87.8(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru C(11) -20.9(2) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru C(12) -56.0(2) 1_555 1_555 1_555 1_555 yes C(10) C(11) Ru C(12) 130.5(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 42.4(5) 1_555 1_555 1_555 1_555 yes C(11) Ru N(1) C(15) 167.5(3) 1_555 1_555 1_555 1_555 yes C(11) Ru N(1) C(19) -12.6(3) 1_555 1_555 1_555 1_555 yes C(11) Ru C(7) C(14) 39.3(3) 1_555 1_555 1_555 1_555 yes C(11) Ru C(12) C(13) -117.9(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru C(12) -30.3(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -120.0(4) 1_555 1_555 1_555 1_555 yes C(12) Ru N(1) C(15) 90(2) 1_555 1_555 1_555 1_555 yes C(12) Ru N(1) C(19) -89(2) 1_555 1_555 1_555 1_555 yes C(12) Ru C(7) C(14) 12.3(2) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(19) C(18) 1.1(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0.1(6) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(19) -1.2(5) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -0.1(6) 1_555 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 O(1) H(6a) 2.73(7) 1_555 1_455 no O(1) H(17) 3.06(4) 1_555 1_554 no O(1) C(16) 3.291(4) 1_555 2_666 no O(1) C(17) 3.410(4) 1_555 1_554 no O(1) C(6) 3.475(6) 1_555 1_455 no O(2) H(10) 3.01(4) 1_555 2_655 no O(2) H(11) 3.10(3) 1_555 2_655 no O(2) H(18) 3.12(4) 1_555 1_554 no O(2) C(18) 3.282(4) 1_555 1_554 no O(2) C(11) 3.339(4) 1_555 2_655 no O(2) C(10) 3.353(4) 1_555 2_655 no O(3) H(4a) 2.82(4) 1_555 1_655 no O(3) H(4b) 3.06(5) 1_555 1_655 no O(3) H(7) 3.21(3) 1_555 1_554 no O(3) C(4) 3.277(5) 1_555 1_655 no O(3) H(15) 3.38(4) 1_555 1_554 no O(3) C(8) 3.401(4) 1_555 1_554 no O(3) H(4c) 3.52(5) 1_555 1_655 no O(3) H(6b) 3.57(7) 1_555 2_765 no O(3) C(15) 3.598(4) 1_555 1_554 no O(4) H(6c) 2.66(6) 1_555 2_766 no O(4) H(17) 2.95(4) 1_555 2_666 no N(1) H(1) 3.59(3) 1_555 1_556 no C(2) H(17) 3.22(4) 1_555 2_666 no C(3) H(17) 3.32(4) 1_555 1_554 no C(3) C(17) 3.337(5) 1_555 1_554 no C(3) H(16) 3.36(4) 1_555 2_666 no C(3) C(18) 3.417(5) 1_555 1_554 no C(3) H(18) 3.51(4) 1_555 1_554 no C(4) H(18) 3.14(4) 1_555 1_554 no C(4) H(14b) 3.24(3) 1_555 1_455 no C(4) H(14a) 3.30(4) 1_555 1_454 no C(4) H(6a) 3.36(7) 1_555 1_455 no C(4) H(7) 3.39(3) 1_555 1_454 no C(4) H(13b) 3.48(4) 1_555 1_455 no C(4) H(13a) 3.50(4) 1_555 2_655 no C(4) C(11) 3.510(5) 1_555 2_655 no C(4) H(11) 3.55(3) 1_555 2_655 no C(5) H(17) 3.31(4) 1_555 2_666 no C(5) H(8) 3.47(4) 1_555 1_554 no C(6) H(15) 3.22(4) 1_555 2_766 no C(6) H(6c) 3.22(6) 1_555 2_766 no C(6) H(4a) 3.47(4) 1_555 1_655 no C(6) H(6b) 3.48(7) 1_555 2_765 no C(7) H(18) 3.32(4) 1_555 1_655 no C(7) H(4a) 3.43(4) 1_555 1_656 no C(7) H(4c) 3.43(5) 1_555 1_656 no C(7) H(13a) 3.50(4) 1_555 2_756 no C(8) H(13a) 3.03(4) 1_555 2_756 no C(8) H(12) 3.37(4) 1_555 1_556 no C(8) H(4c) 3.46(5) 1_555 1_656 no C(8) H(13b) 3.51(4) 1_555 2_756 no C(9) H(13a) 3.23(4) 1_555 2_756 no C(9) H(14a) 3.27(4) 1_555 2_756 no C(9) H(13b) 3.43(4) 1_555 2_756 no C(10) H(4c) 3.09(5) 1_555 2_655 no C(10) H(11) 3.26(3) 1_555 2_655 no C(10) H(14a) 3.38(4) 1_555 2_756 no C(11) H(4c) 2.85(5) 1_555 2_655 no C(11) H(11) 3.14(3) 1_555 2_655 no C(12) H(13b) 3.20(4) 1_555 2_755 no C(12) H(4c) 3.21(5) 1_555 2_655 no C(13) H(4c) 3.14(5) 1_555 2_655 no C(13) H(4b) 3.15(5) 1_555 1_655 no C(13) H(13a) 3.33(4) 1_555 2_756 no C(13) H(13b) 3.34(4) 1_555 2_755 no C(14) H(4b) 2.92(5) 1_555 1_655 no C(14) H(18) 2.93(4) 1_555 1_655 no C(14) H(19) 3.29(4) 1_555 1_655 no C(14) H(13a) 3.39(4) 1_555 2_756 no C(14) H(4c) 3.59(5) 1_555 1_656 no C(15) H(6c) 3.28(6) 1_555 2_766 no C(16) H(2) 3.09(3) 1_555 2_666 no C(17) H(2) 2.93(3) 1_555 2_666 no C(18) H(14a) 3.13(4) 1_555 1_455 no C(18) H(4a) 3.27(4) 1_555 1_556 no C(18) H(14b) 3.36(3) 1_555 1_455 no C(18) H(6a) 3.45(7) 1_555 1_455 no C(19) H(14a) 3.23(4) 1_555 1_455 no C(19) H(14b) 3.46(3) 1_555 1_455 no C(19) H(1) 3.56(3) 1_555 1_556 no H(1) H(8) 2.71(5) 1_555 1_554 no H(1) H(9) 3.12(5) 1_555 1_554 no H(1) H(10) 3.41(6) 1_555 2_655 no H(2) H(17) 2.51(5) 1_555 2_666 no H(2) H(16) 2.81(5) 1_555 2_666 no H(2) H(6c) 3.42(7) 1_555 2_766 no H(4a) H(18) 2.66(6) 1_555 1_554 no H(4a) H(7) 2.84(5) 1_555 1_454 no H(4a) H(6a) 2.87(8) 1_555 1_455 no H(4a) H(14a) 3.29(6) 1_555 1_454 no H(4a) H(17) 3.44(6) 1_555 1_554 no H(4a) H(14b) 3.50(5) 1_555 1_455 no H(4a) H(8) 3.51(6) 1_555 1_454 no H(4b) H(13b) 2.63(6) 1_555 1_455 no H(4b) H(6a) 2.94(8) 1_555 1_455 no H(4b) H(14a) 3.17(6) 1_555 1_455 no H(4b) H(12) 3.27(6) 1_555 1_455 no H(4b) H(11) 3.59(6) 1_555 2_655 no H(4c) H(13a) 2.59(6) 1_555 2_655 no H(4c) H(14a) 2.90(6) 1_555 1_454 no H(4c) H(11) 3.11(6) 1_555 2_655 no H(4c) H(13b) 3.16(6) 1_555 1_455 no H(4c) H(13b) 3.22(6) 1_555 2_655 no H(4c) H(10) 3.31(7) 1_555 2_655 no H(4c) H(7) 3.32(6) 1_555 1_454 no H(4c) H(8) 3.38(6) 1_555 1_454 no H(4c) H(18) 3.43(7) 1_555 1_554 no H(4c) H(12) 3.48(6) 1_555 1_455 no H(4c) H(14b) 3.51(6) 1_555 1_455 no H(6a) H(18) 3.24(8) 1_555 1_655 no H(6a) H(16) 3.31(8) 1_555 2_766 no H(6a) H(15) 3.39(7) 1_555 2_766 no H(6b) H(15) 2.81(8) 1_555 2_766 no H(6b) H(6b) 3.0(1) 1_555 2_765 no H(6b) H(7) 3.35(8) 1_555 2_766 no H(6b) H(6c) 3.44(10) 1_555 2_766 no H(6b) H(16) 3.45(8) 1_555 2_766 no H(6b) H(17) 3.60(8) 1_555 2_666 no H(6c) H(6c) 2.6(1) 1_555 2_766 no H(6c) H(7) 3.17(7) 1_555 2_766 no H(6c) H(16) 3.41(7) 1_555 2_766 no H(6c) H(18) 3.50(8) 1_555 1_655 no H(7) H(18) 2.84(6) 1_555 1_655 no H(8) H(12) 2.60(5) 1_555 1_556 no H(8) H(13a) 3.45(5) 1_555 2_756 no H(8) H(13b) 3.56(5) 1_555 2_756 no H(9) H(10) 2.73(6) 1_555 2_656 no H(9) H(12) 3.22(5) 1_555 1_556 no H(9) H(13b) 3.22(5) 1_555 2_756 no H(9) H(14a) 3.32(5) 1_555 2_756 no H(9) H(11) 3.38(5) 1_555 1_556 no H(9) H(13a) 3.50(5) 1_555 2_756 no H(10) H(11) 2.65(5) 1_555 2_655 no H(10) H(10) 3.48(9) 1_555 2_656 no H(10) H(14a) 3.52(6) 1_555 2_756 no H(12) H(13b) 2.81(5) 1_555 2_755 no H(13a) H(13a) 2.55(7) 1_555 2_756 no H(13a) H(14a) 3.05(5) 1_555 2_756 no H(13b) H(13b) 2.74(7) 1_555 2_755 no H(14a) H(19) 2.64(5) 1_555 1_655 no H(14b) H(18) 2.68(5) 1_555 1_655 no H(14b) H(19) 2.88(5) 1_555 1_655 no H(16) H(17) 3.00(6) 1_555 2_667 no #------------------------------------------------------------------------------ _publ_contact_author_name ' Takeaki Mitsudo' _publ_contact_author_address ; Department of Energy and hydrocarbon Chemistry, Graduate School of Engineering, Kyoto university, Sakyo-ku, Kyoto 606-8501, Japan ; _publ_contact_author_email ' mitsudo@scl.kyoto-u.ac.jp ' _publ_contact_author_fax ' +81-75-753-4976 ' _publ_contact_author_phone ' +81-75-753-5685 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc. Dalton Trans.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name 'Prof. A. G. Orpen' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _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. ; _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_6a #------------------------------------------------------------------------------ _audit_creation_date 'Sat Sep 4 16:55:46 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record 'Mon Sep 6 1999' #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP (Johnson C. K. 1976)' #------------------------------------------------------------------------------ _chemical_compound_source 'prepared by T. Mitsudo et al. ' _chemical_name_common Ru(\h4-cot)(dmfm)(PrNH2)2 _chemical_formula_weight 469.59 _chemical_formula_analytical 'C20 H36 N2 O4 Ru ' _chemical_formula_sum 'C20 H36 N2 O4 Ru ' _chemical_formula_moiety 'C20 H36 N2 O4 Ru ' _chemical_formula_structural 'C20 H36 N2 O4 Ru ' _chemical_melting_point '53 - 54_C (dec)' #------------------------------------------------------------------------------ _cell_length_a 13.294(6) _cell_length_b 12.141(7) _cell_length_c 14.240(4) _cell_angle_alpha 90 _cell_angle_beta 94.95(3) _cell_angle_gamma 90 _cell_volume 2289(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.2 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.362 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984.00 _exptl_absorpt_coefficient_mu 0.710 _exptl_absorpt_correction_type none _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 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -27.13 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -1 2 -1 -2 2 1 -1 2 _diffrn_reflns_number 5485 _reflns_number_total 5264 _reflns_number_gt 2837 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_av_sigmaI/netI 0.132 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01541 _diffrn_orient_matrix_UB_12 -0.07906 _diffrn_orient_matrix_UB_13 -0.01227 _diffrn_orient_matrix_UB_21 0.07296 _diffrn_orient_matrix_UB_22 0.01367 _diffrn_orient_matrix_UB_23 0.01968 _diffrn_orient_matrix_UB_31 -0.01183 _diffrn_orient_matrix_UB_32 -0.01862 _diffrn_orient_matrix_UB_33 0.06656 #------------------------------------------------------------------------------ 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) ; 'N' 'N' 0.006 0.003 ;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) ; #------------------------------------------------------------------------------ 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 Ru Ru 0.80339(3) 0.22325(3) 0.15397(3) 0.04438(10) Uani 1.00 d . . . O(1) O 0.5928(3) 0.4017(4) 0.1904(3) 0.083(2) Uani 1.00 d . . . O(2) O 0.6983(4) 0.4841(3) 0.3008(3) 0.084(2) Uani 1.00 d . . . O(3) O 0.7397(3) 0.1030(3) 0.3940(2) 0.065(1) Uani 1.00 d . . . O(4) O 0.6459(3) 0.0115(3) 0.2819(3) 0.067(1) Uani 1.00 d . . . N(1) N 0.6726(3) 0.2593(4) 0.0534(3) 0.058(1) Uani 1.00 d . . . N(2) N 0.8625(3) 0.3724(4) 0.0818(3) 0.055(1) Uani 1.00 d . . . C(1) C 0.7282(4) 0.2990(4) 0.2697(3) 0.054(2) Uani 1.00 d . . . C(2) C 0.6894(4) 0.1912(4) 0.2465(3) 0.051(2) Uani 1.00 d . . . C(3) C 0.6657(5) 0.3963(5) 0.2481(4) 0.063(2) Uani 1.00 d . . . C(4) C 0.6401(7) 0.5846(6) 0.2822(7) 0.125(3) Uani 1.00 d . . . C(5) C 0.6957(4) 0.1017(5) 0.3147(4) 0.055(2) Uani 1.00 d . . . C(6) C 0.6473(6) -0.0823(6) 0.3434(5) 0.092(2) Uani 1.00 d . . . C(7) C 0.8180(4) 0.0609(5) 0.0977(4) 0.056(2) Uani 1.00 d . . . C(8) C 0.8777(5) 0.1356(5) 0.0494(4) 0.063(2) Uani 1.00 d . . . C(9) C 0.9884(5) 0.1458(6) 0.0694(5) 0.080(2) Uani 1.00 d . . . C(10) C 1.0260(4) 0.1948(5) 0.1465(5) 0.073(2) Uani 1.00 d . . . C(11) C 0.9576(4) 0.2271(5) 0.2175(4) 0.060(2) Uani 1.00 d . . . C(12) C 0.9040(4) 0.1483(4) 0.2652(3) 0.052(1) Uani 1.00 d . . . C(13) C 0.9216(4) 0.0258(5) 0.2521(4) 0.066(2) Uani 1.00 d . . . C(14) C 0.8611(5) -0.0232(5) 0.1683(4) 0.065(2) Uani 1.00 d . . . C(15) C 0.6039(4) 0.1755(5) 0.0103(4) 0.065(2) Uani 1.00 d . . . C(16) C 0.5098(5) 0.2273(6) -0.0415(5) 0.089(2) Uani 1.00 d . . . C(17) C 0.4380(6) 0.1406(7) -0.0803(7) 0.125(3) Uani 1.00 d . . . C(18) C 0.8265(4) 0.4819(5) 0.1040(4) 0.059(2) Uani 1.00 d . . . C(19) C 0.8718(4) 0.5754(5) 0.0511(4) 0.067(2) Uani 1.00 d . . . C(20) C 0.8252(6) 0.6845(6) 0.0727(5) 0.101(3) Uani 1.00 d . . . H(1) H 0.7722 0.3072 0.3229 0.050(3) Uiso 1.00 d . . . H(2) H 0.6332 0.1929 0.2077 0.048(3) Uiso 1.00 d . . . H(4a) H 0.6697 0.6354 0.3324 0.2273(6) Uiso 1.00 d . . . H(4b) H 0.5746 0.5782 0.3091 0.1549(10) Uiso 1.00 d . . . H(4c) H 0.6578 0.6137 0.2292 0.1573(9) Uiso 1.00 d . . . H(6a) H 0.6251 -0.0532 0.4022 0.113(1) Uiso 1.00 d . . . H(6b) H 0.6166 -0.1347 0.2997 0.122(1) Uiso 1.00 d . . . H(6c) H 0.7109 -0.1073 0.3587 0.098(1) Uiso 1.00 d . . . H(7) H 0.7603 0.0408 0.0675 0.051(2) Uiso 1.00 d . . . H(8) H 0.8550 0.1497 -0.0107 0.066(2) Uiso 1.00 d . . . H(9) H 1.0275 0.1313 0.0305 0.065(2) Uiso 1.00 d . . . H(10) H 1.0963 0.2089 0.1568 0.066(2) Uiso 1.00 d . . . H(11) H 0.9662 0.2882 0.2475 0.046(2) Uiso 1.00 d . . . H(12) H 0.8825 0.1669 0.3263 0.052(3) Uiso 1.00 d . . . H(13a) H 0.9966 0.0153 0.2417 0.072(2) Uiso 1.00 d . . . H(13b) H 0.9092 -0.0132 0.3086 0.090(2) Uiso 1.00 d . . . H(14a) H 0.9030 -0.0668 0.1382 0.100(2) Uiso 1.00 d . . . H(14b) H 0.8054 -0.0609 0.1962 0.094(2) Uiso 1.00 d . . . H(15a) H 0.6409 0.1199 -0.0323 0.057(2) Uiso 1.00 d . . . H(15b) H 0.5842 0.1303 0.0610 0.082(2) Uiso 1.00 d . . . H(16a) H 0.5200 0.2779 -0.0895 0.098(2) Uiso 1.00 d . . . H(16b) H 0.4628 0.2416 0.0095 0.099(2) Uiso 1.00 d . . . H(17a) H 0.3781 0.1744 -0.1077 0.158(1) Uiso 1.00 calc . . . H(17b) H 0.4685 0.0995 -0.1272 0.3062(4) Uiso 1.00 calc . . . H(17c) H 0.4221 0.0927 -0.0310 0.6321(2) Uiso 1.00 calc . . . H(18a) H 0.8341 0.4915 0.1695 0.075(2) Uiso 1.00 d . . . H(18b) H 0.7514 0.4809 0.0983 0.053(3) Uiso 1.00 d . . . H(19a) H 0.8602 0.5588 -0.0207 0.083(2) Uiso 1.00 d . . . H(19b) H 0.9425 0.5728 0.0638 0.068(2) Uiso 1.00 d . . . H(20a) H 0.8417 0.7025 0.1371 0.1667(9) Uiso 1.00 calc . . . H(20b) H 0.8503 0.7401 0.0340 0.112(1) Uiso 1.00 calc . . . H(20c) H 0.7538 0.6799 0.0607 0.134(1) Uiso 1.00 calc . . . H(21a) H 0.6303 0.3074 0.0867 0.108(1) Uiso 1.00 d . . . H(21b) H 0.6977 0.2982 0.0034 0.088(2) Uiso 1.00 d . . . H(22a) H 0.9338 0.3650 0.0827 0.107(1) Uiso 1.00 d . . . H(22b) H 0.8511 0.3569 0.0255 0.066(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 Ru 0.0472(2) 0.0460(2) 0.0391(2) -0.0015(2) -0.0011(1) 0.0004(2) O(1) 0.069(3) 0.089(3) 0.092(3) 0.030(2) 0.006(2) 0.012(3) O(2) 0.114(4) 0.055(3) 0.086(3) 0.012(3) 0.021(3) -0.013(2) O(3) 0.080(3) 0.075(3) 0.038(2) 0.001(2) -0.003(2) 0.001(2) O(4) 0.074(3) 0.063(3) 0.062(2) -0.017(2) -0.008(2) 0.016(2) N(1) 0.055(2) 0.070(3) 0.047(2) -0.008(2) -0.008(2) 0.014(2) N(2) 0.056(3) 0.057(3) 0.054(3) -0.005(2) 0.005(2) 0.008(2) C(1) 0.060(3) 0.055(4) 0.045(3) 0.004(2) 0.002(2) -0.001(2) C(2) 0.047(3) 0.061(4) 0.045(3) 0.002(2) -0.001(2) 0.007(2) C(3) 0.070(4) 0.056(4) 0.067(4) 0.013(3) 0.027(3) 0.006(3) C(4) 0.167(8) 0.063(5) 0.151(8) 0.045(5) 0.059(6) 0.005(5) C(5) 0.056(3) 0.060(3) 0.049(3) 0.003(3) 0.011(3) 0.003(3) C(6) 0.110(6) 0.074(5) 0.089(5) -0.018(4) -0.015(4) 0.029(4) C(7) 0.060(4) 0.057(4) 0.050(3) -0.005(3) -0.002(3) -0.011(3) C(8) 0.075(4) 0.067(4) 0.047(3) 0.006(3) 0.009(3) -0.005(3) C(9) 0.067(4) 0.087(5) 0.090(5) 0.013(4) 0.035(4) 0.012(4) C(10) 0.051(3) 0.084(5) 0.082(4) 0.000(3) 0.008(3) 0.007(4) C(11) 0.047(3) 0.065(3) 0.064(3) 0.002(3) -0.014(2) 0.000(3) C(12) 0.055(3) 0.055(3) 0.046(3) 0.005(3) -0.006(2) 0.000(2) C(13) 0.068(4) 0.052(3) 0.074(4) 0.012(3) -0.010(3) 0.005(3) C(14) 0.077(4) 0.053(3) 0.064(4) 0.005(3) 0.003(3) -0.002(3) C(15) 0.070(4) 0.071(4) 0.052(3) -0.007(3) -0.008(3) 0.002(3) C(16) 0.067(4) 0.105(5) 0.089(4) -0.018(4) -0.025(3) 0.005(4) C(17) 0.090(5) 0.112(7) 0.162(8) 0.003(5) -0.048(5) -0.035(6) C(18) 0.063(4) 0.057(4) 0.057(3) -0.008(3) 0.005(3) -0.005(3) C(19) 0.070(4) 0.058(4) 0.072(4) -0.014(3) 0.004(3) 0.002(3) C(20) 0.143(7) 0.054(4) 0.107(6) -0.013(4) 0.030(5) 0.003(4) #------------------------------------------------------------------------------ _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 refU _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0016(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2837 _refine_ls_number_parameters 281 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0369 _refine_ls_wR_factor_gt 0.0370 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 0.476 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.48 _refine_diff_density_max 0.52 #------------------------------------------------------------------------------ _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 Ru(1) N(1) 2.199(4) 1_555 1_555 yes Ru(1) N(2) 2.257(4) 1_555 1_555 yes Ru(1) C(1) 2.201(5) 1_555 1_555 yes Ru(1) C(2) 2.128(5) 1_555 1_555 yes Ru(1) C(7) 2.143(5) 1_555 1_555 yes Ru(1) C(8) 2.140(5) 1_555 1_555 yes Ru(1) C(11) 2.168(5) 1_555 1_555 yes Ru(1) C(12) 2.182(5) 1_555 1_555 yes O(1) C(3) 1.217(7) 1_555 1_555 yes O(2) C(3) 1.353(7) 1_555 1_555 yes O(2) C(4) 1.457(8) 1_555 1_555 yes O(3) C(5) 1.226(6) 1_555 1_555 yes O(4) C(5) 1.342(6) 1_555 1_555 yes O(4) C(6) 1.435(7) 1_555 1_555 yes N(1) C(15) 1.466(7) 1_555 1_555 yes N(1) H(21a) 0.964(4) 1_555 1_555 no N(1) H(21b) 0.939(4) 1_555 1_555 no N(2) C(18) 1.456(7) 1_555 1_555 yes N(2) H(22a) 0.951(4) 1_555 1_555 no N(2) H(22b) 0.826(4) 1_555 1_555 no C(1) C(2) 1.434(7) 1_555 1_555 yes C(1) C(3) 1.461(7) 1_555 1_555 yes C(1) H(1) 0.922(5) 1_555 1_555 no C(2) C(5) 1.455(7) 1_555 1_555 yes C(2) H(2) 0.890(5) 1_555 1_555 no C(4) H(4a) 0.999(10) 1_555 1_555 no C(4) H(4b) 0.984(9) 1_555 1_555 no C(4) H(4c) 0.883(9) 1_555 1_555 no C(6) H(6a) 0.978(8) 1_555 1_555 no C(6) H(6b) 0.956(7) 1_555 1_555 no C(6) H(6c) 0.908(7) 1_555 1_555 no C(7) C(8) 1.421(8) 1_555 1_555 yes C(7) C(14) 1.510(8) 1_555 1_555 yes C(7) H(7) 0.881(5) 1_555 1_555 no C(8) C(9) 1.481(8) 1_555 1_555 yes C(8) H(8) 0.899(5) 1_555 1_555 no C(9) C(10) 1.309(8) 1_555 1_555 yes C(9) H(9) 0.811(6) 1_555 1_555 no C(10) C(11) 1.470(8) 1_555 1_555 yes C(10) H(10) 0.948(6) 1_555 1_555 no C(11) C(12) 1.403(7) 1_555 1_555 yes C(11) H(11) 0.859(6) 1_555 1_555 no C(12) C(13) 1.520(7) 1_555 1_555 yes C(12) H(12) 0.965(5) 1_555 1_555 no C(13) C(14) 1.503(8) 1_555 1_555 yes C(13) H(13a) 1.028(6) 1_555 1_555 no C(13) H(13b) 0.960(6) 1_555 1_555 no C(14) H(14a) 0.903(6) 1_555 1_555 no C(14) H(14b) 0.983(6) 1_555 1_555 no C(15) C(16) 1.531(8) 1_555 1_555 yes C(15) H(15a) 1.058(6) 1_555 1_555 no C(15) H(15b) 0.961(6) 1_555 1_555 no C(16) C(17) 1.495(9) 1_555 1_555 yes C(16) H(16a) 0.937(7) 1_555 1_555 no C(16) H(16b) 1.014(7) 1_555 1_555 no C(17) H(17a) 0.950(8) 1_555 1_555 no C(17) H(17b) 0.951(9) 1_555 1_555 no C(17) H(17c) 0.95(1) 1_555 1_555 no C(18) C(19) 1.515(8) 1_555 1_555 yes C(18) H(18a) 0.937(6) 1_555 1_555 no C(18) H(18b) 0.994(6) 1_555 1_555 no C(19) C(20) 1.505(9) 1_555 1_555 yes C(19) H(19a) 1.042(6) 1_555 1_555 no C(19) H(19b) 0.942(6) 1_555 1_555 no C(20) H(20a) 0.951(8) 1_555 1_555 no C(20) H(20b) 0.950(7) 1_555 1_555 no C(20) H(20c) 0.951(8) 1_555 1_555 no #------------------------------------------------------------------------------ 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 N(1) Ru(1) N(2) 80.2(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 91.1(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 82.8(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(7) 91.8(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(8) 91.8(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(11) 158.9(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(12) 163.0(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(1) 101.8(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(2) 136.3(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(7) 121.5(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(8) 83.3(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(11) 79.6(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(12) 116.7(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 38.6(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(7) 136.5(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(8) 174.5(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(11) 98.8(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(12) 85.4(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(7) 99.0(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(8) 137.4(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(11) 116.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(12) 84.2(2) 1_555 1_555 1_555 yes C(7) Ru(1) C(8) 38.8(2) 1_555 1_555 1_555 yes C(7) Ru(1) C(11) 93.6(2) 1_555 1_555 1_555 yes C(7) Ru(1) C(12) 79.5(2) 1_555 1_555 1_555 yes C(8) Ru(1) C(11) 79.9(2) 1_555 1_555 1_555 yes C(8) Ru(1) C(12) 90.4(2) 1_555 1_555 1_555 yes C(11) Ru(1) C(12) 37.6(2) 1_555 1_555 1_555 yes C(3) O(2) C(4) 114.8(6) 1_555 1_555 1_555 yes C(5) O(4) C(6) 117.1(5) 1_555 1_555 1_555 yes Ru(1) N(1) C(15) 124.3(3) 1_555 1_555 1_555 yes Ru(1) N(1) H(21a) 105.2(3) 1_555 1_555 1_555 no Ru(1) N(1) H(21b) 106.3(3) 1_555 1_555 1_555 no C(15) N(1) H(21a) 104.9(4) 1_555 1_555 1_555 no C(15) N(1) H(21b) 106.4(4) 1_555 1_555 1_555 no H(21a) N(1) H(21b) 109.2(4) 1_555 1_555 1_555 no Ru(1) N(2) C(18) 120.0(3) 1_555 1_555 1_555 yes Ru(1) N(2) H(22a) 107.7(3) 1_555 1_555 1_555 no Ru(1) N(2) H(22b) 102.5(3) 1_555 1_555 1_555 no C(18) N(2) H(22a) 115.5(4) 1_555 1_555 1_555 no C(18) N(2) H(22b) 112.5(4) 1_555 1_555 1_555 no H(22a) N(2) H(22b) 95.2(4) 1_555 1_555 1_555 no Ru(1) C(1) C(2) 67.9(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(3) 117.9(4) 1_555 1_555 1_555 yes Ru(1) C(1) H(1) 111.3(4) 1_555 1_555 1_555 no C(2) C(1) C(3) 120.2(5) 1_555 1_555 1_555 yes C(2) C(1) H(1) 118.5(5) 1_555 1_555 1_555 no C(3) C(1) H(1) 113.2(5) 1_555 1_555 1_555 no Ru(1) C(2) C(1) 73.4(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(5) 123.1(4) 1_555 1_555 1_555 yes Ru(1) C(2) H(2) 102.4(4) 1_555 1_555 1_555 no C(1) C(2) C(5) 122.0(5) 1_555 1_555 1_555 yes C(1) C(2) H(2) 112.8(5) 1_555 1_555 1_555 no C(5) C(2) H(2) 115.3(5) 1_555 1_555 1_555 no O(1) C(3) O(2) 122.0(6) 1_555 1_555 1_555 yes O(1) C(3) C(1) 126.1(6) 1_555 1_555 1_555 yes O(2) C(3) C(1) 111.8(5) 1_555 1_555 1_555 yes O(2) C(4) H(4a) 102.5(8) 1_555 1_555 1_555 no O(2) C(4) H(4b) 109.7(7) 1_555 1_555 1_555 no O(2) C(4) H(4c) 108.3(7) 1_555 1_555 1_555 no H(4a) C(4) H(4b) 94.5(7) 1_555 1_555 1_555 no H(4a) C(4) H(4c) 104.3(9) 1_555 1_555 1_555 no H(4b) C(4) H(4c) 132(1) 1_555 1_555 1_555 no O(3) C(5) O(4) 120.8(5) 1_555 1_555 1_555 yes O(3) C(5) C(2) 126.9(5) 1_555 1_555 1_555 yes O(4) C(5) C(2) 112.3(5) 1_555 1_555 1_555 yes O(4) C(6) H(6a) 104.4(6) 1_555 1_555 1_555 no O(4) C(6) H(6b) 98.6(5) 1_555 1_555 1_555 no O(4) C(6) H(6c) 112.0(6) 1_555 1_555 1_555 no H(6a) C(6) H(6b) 130.9(8) 1_555 1_555 1_555 no H(6a) C(6) H(6c) 105.0(6) 1_555 1_555 1_555 no H(6b) C(6) H(6c) 105.6(8) 1_555 1_555 1_555 no Ru(1) C(7) C(8) 70.5(3) 1_555 1_555 1_555 yes Ru(1) C(7) C(14) 114.5(4) 1_555 1_555 1_555 yes Ru(1) C(7) H(7) 109.5(4) 1_555 1_555 1_555 no C(8) C(7) C(14) 123.9(5) 1_555 1_555 1_555 yes C(8) C(7) H(7) 116.0(6) 1_555 1_555 1_555 no C(14) C(7) H(7) 113.8(6) 1_555 1_555 1_555 no Ru(1) C(8) C(7) 70.7(3) 1_555 1_555 1_555 yes Ru(1) C(8) C(9) 109.6(4) 1_555 1_555 1_555 yes Ru(1) C(8) H(8) 115.5(5) 1_555 1_555 1_555 no C(7) C(8) C(9) 123.2(5) 1_555 1_555 1_555 yes C(7) C(8) H(8) 115.4(6) 1_555 1_555 1_555 no C(9) C(8) H(8) 114.4(6) 1_555 1_555 1_555 no C(8) C(9) C(10) 120.0(5) 1_555 1_555 1_555 yes C(8) C(9) H(9) 122.4(8) 1_555 1_555 1_555 no C(10) C(9) H(9) 116.8(8) 1_555 1_555 1_555 no C(9) C(10) C(11) 118.9(5) 1_555 1_555 1_555 yes C(9) C(10) H(10) 120.7(7) 1_555 1_555 1_555 no C(11) C(10) H(10) 120.4(6) 1_555 1_555 1_555 no Ru(1) C(11) C(10) 109.1(4) 1_555 1_555 1_555 yes Ru(1) C(11) C(12) 71.7(3) 1_555 1_555 1_555 yes Ru(1) C(11) H(11) 107.9(4) 1_555 1_555 1_555 no C(10) C(11) C(12) 121.4(5) 1_555 1_555 1_555 yes C(10) C(11) H(11) 120.5(6) 1_555 1_555 1_555 no C(12) C(11) H(11) 113.5(5) 1_555 1_555 1_555 no Ru(1) C(12) C(11) 70.7(3) 1_555 1_555 1_555 yes Ru(1) C(12) C(13) 114.3(3) 1_555 1_555 1_555 yes Ru(1) C(12) H(12) 110.3(4) 1_555 1_555 1_555 no C(11) C(12) C(13) 121.1(5) 1_555 1_555 1_555 yes C(11) C(12) H(12) 118.6(5) 1_555 1_555 1_555 no C(13) C(12) H(12) 113.6(5) 1_555 1_555 1_555 no C(12) C(13) C(14) 114.0(4) 1_555 1_555 1_555 yes C(12) C(13) H(13a) 107.5(5) 1_555 1_555 1_555 no C(12) C(13) H(13b) 109.9(5) 1_555 1_555 1_555 no C(14) C(13) H(13a) 107.2(5) 1_555 1_555 1_555 no C(14) C(13) H(13b) 110.5(5) 1_555 1_555 1_555 no H(13a) C(13) H(13b) 107.4(5) 1_555 1_555 1_555 no C(7) C(14) C(13) 114.0(5) 1_555 1_555 1_555 yes C(7) C(14) H(14a) 107.1(5) 1_555 1_555 1_555 no C(7) C(14) H(14b) 109.1(5) 1_555 1_555 1_555 no C(13) C(14) H(14a) 107.5(6) 1_555 1_555 1_555 no C(13) C(14) H(14b) 103.5(5) 1_555 1_555 1_555 no H(14a) C(14) H(14b) 115.8(6) 1_555 1_555 1_555 no N(1) C(15) C(16) 111.7(5) 1_555 1_555 1_555 yes N(1) C(15) H(15a) 112.3(5) 1_555 1_555 1_555 no N(1) C(15) H(15b) 106.4(4) 1_555 1_555 1_555 no C(16) C(15) H(15a) 112.8(5) 1_555 1_555 1_555 no C(16) C(15) H(15b) 109.5(5) 1_555 1_555 1_555 no H(15a) C(15) H(15b) 103.7(5) 1_555 1_555 1_555 no C(15) C(16) C(17) 110.9(6) 1_555 1_555 1_555 yes C(15) C(16) H(16a) 117.3(6) 1_555 1_555 1_555 no C(15) C(16) H(16b) 104.7(5) 1_555 1_555 1_555 no C(17) C(16) H(16a) 108.6(6) 1_555 1_555 1_555 no C(17) C(16) H(16b) 88.4(6) 1_555 1_555 1_555 no H(16a) C(16) H(16b) 123.2(8) 1_555 1_555 1_555 no C(16) C(17) H(17a) 109.4(8) 1_555 1_555 1_555 no C(16) C(17) H(17b) 109.4(8) 1_555 1_555 1_555 no C(16) C(17) H(17c) 109.5(7) 1_555 1_555 1_555 no H(17a) C(17) H(17b) 109.4(8) 1_555 1_555 1_555 no H(17a) C(17) H(17c) 109.6(9) 1_555 1_555 1_555 no H(17b) C(17) H(17c) 109.5(9) 1_555 1_555 1_555 no N(2) C(18) C(19) 115.1(5) 1_555 1_555 1_555 yes N(2) C(18) H(18a) 108.7(5) 1_555 1_555 1_555 no N(2) C(18) H(18b) 108.6(5) 1_555 1_555 1_555 no C(19) C(18) H(18a) 112.8(5) 1_555 1_555 1_555 no C(19) C(18) H(18b) 114.1(5) 1_555 1_555 1_555 no H(18a) C(18) H(18b) 95.9(5) 1_555 1_555 1_555 no C(18) C(19) C(20) 111.7(5) 1_555 1_555 1_555 yes C(18) C(19) H(19a) 108.1(5) 1_555 1_555 1_555 no C(18) C(19) H(19b) 108.2(5) 1_555 1_555 1_555 no C(20) C(19) H(19a) 110.0(6) 1_555 1_555 1_555 no C(20) C(19) H(19b) 114.4(6) 1_555 1_555 1_555 no H(19a) C(19) H(19b) 104.0(6) 1_555 1_555 1_555 no C(19) C(20) H(20a) 109.6(7) 1_555 1_555 1_555 no C(19) C(20) H(20b) 109.6(7) 1_555 1_555 1_555 no C(19) C(20) H(20c) 109.5(6) 1_555 1_555 1_555 no H(20a) C(20) H(20b) 109.4(7) 1_555 1_555 1_555 no H(20a) C(20) H(20c) 109.3(8) 1_555 1_555 1_555 no H(20b) C(20) H(20c) 109.4(8) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) N(1) C(15) C(16) 169.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) N(2) C(18) C(19) 179.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(5) 119.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(3) O(1) 58.6(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(3) O(2) -121.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(3) 110.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(5) O(3) 84.1(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(5) O(4) -96.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(7) C(8) C(9) 101.3(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(7) C(14) C(13) -22.1(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(8) C(7) C(14) -107.0(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(8) C(9) C(10) 5.5(8) 1_555 1_555 1_555 1_555 yes Ru(1) C(11) C(10) C(9) -15.8(8) 1_555 1_555 1_555 1_555 yes Ru(1) C(11) C(12) C(13) 107.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(12) C(11) C(10) -101.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(12) C(13) C(14) -3.9(7) 1_555 1_555 1_555 1_555 yes O(1) C(3) O(2) C(4) -0.6(9) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(1) C(2) -20.8(9) 1_555 1_555 1_555 1_555 yes O(2) C(3) C(1) C(2) 159.3(5) 1_555 1_555 1_555 1_555 yes O(3) C(5) O(4) C(6) -0.3(8) 1_555 1_555 1_555 1_555 yes O(3) C(5) C(2) C(1) -6.2(9) 1_555 1_555 1_555 1_555 yes O(4) C(5) C(2) C(1) 173.6(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) N(2) C(18) 75.6(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 77.0(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(3) -36.6(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -101.0(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(5) 141.3(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(7) C(8) 90.7(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(7) C(14) -150.1(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(8) C(7) -90.6(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(8) C(9) 149.9(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(11) C(10) -54.4(8) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(11) C(12) -172.2(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(12) C(11) 170.4(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(12) C(13) 54.1(8) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(16) C(17) -176.8(6) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) N(1) C(15) 148.1(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(1) C(2) 157.2(3) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(1) C(3) 43.7(5) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(2) C(1) -33.2(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(2) C(5) -151.0(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(7) C(8) 11.0(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(7) C(14) 130.3(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(8) C(7) -170.6(3) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(8) C(9) 70.0(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(11) C(10) -71.2(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(11) C(12) 171.0(3) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(12) C(11) -9.9(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(12) C(13) -126.2(4) 1_555 1_555 1_555 1_555 yes N(2) C(18) C(19) C(20) 175.8(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(15) -110.2(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(2) C(18) -13.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(5) -117.7(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(7) C(8) -175.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(7) C(14) -56.5(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(8) C(7) 32(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(8) C(9) -87(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(11) C(10) -171.6(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(11) C(12) 70.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(12) C(11) -110.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(12) C(13) 132.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(7) 168.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(8) 174.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(11) 69.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(12) 90.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(3) O(2) C(4) 179.3(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(15) -72.4(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(2) C(18) 7.0(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(3) -113.6(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(7) C(8) 173.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(7) C(14) -67.1(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(8) C(7) -9.3(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(8) C(9) -128.7(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(11) C(10) 152.0(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(11) C(12) 34.2(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(12) C(11) -149.6(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(12) C(13) 94.1(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(7) -16.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(8) -45(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(11) -121.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(12) -86.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(5) O(4) C(6) 179.9(5) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru(1) C(7) -130.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru(1) C(8) -159(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru(1) C(11) 124.7(5) 1_555 1_555 1_555 1_555 yes C(3) C(1) Ru(1) C(12) 160.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(1) C(2) C(5) -130.6(5) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru(1) C(7) 50.6(5) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru(1) C(8) 56.4(6) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru(1) C(11) -48.0(5) 1_555 1_555 1_555 1_555 yes C(5) C(2) Ru(1) C(12) -27.8(4) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) N(1) C(15) 26.4(4) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) N(2) C(18) 161.7(3) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) C(8) C(9) -119.4(6) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) C(11) C(10) 50.2(4) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) C(11) C(12) -67.7(3) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) C(12) C(11) 110.2(4) 1_555 1_555 1_555 1_555 yes C(7) Ru(1) C(12) C(13) -6.1(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru(1) C(11) 108.9(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) Ru(1) C(12) 72.6(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -73.8(9) 1_555 1_555 1_555 1_555 yes C(7) C(14) C(13) C(12) 16.7(8) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) N(1) C(15) 65.2(4) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) N(2) C(18) 168.7(4) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) C(7) C(14) 119.3(6) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) C(11) C(10) 13.8(4) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) C(11) C(12) -104.1(3) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) C(12) C(11) 72.7(4) 1_555 1_555 1_555 1_555 yes C(8) Ru(1) C(12) C(13) -43.6(4) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru(1) C(11) -68.9(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) Ru(1) C(12) -104.0(3) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(14) C(13) 60.1(7) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 7.3(10) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru(1) C(11) -10.5(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) Ru(1) C(12) -46.9(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(14) -5.6(9) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 63.9(8) 1_555 1_555 1_555 1_555 yes C(10) C(11) Ru(1) C(12) 117.8(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 5.6(7) 1_555 1_555 1_555 1_555 yes C(11) Ru(1) N(1) C(15) 131.3(6) 1_555 1_555 1_555 1_555 yes C(11) Ru(1) N(2) C(18) -110.4(4) 1_555 1_555 1_555 1_555 yes C(11) Ru(1) C(7) C(14) 50.3(4) 1_555 1_555 1_555 1_555 yes C(11) Ru(1) C(12) C(13) -116.3(6) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -85.2(6) 1_555 1_555 1_555 1_555 yes C(12) Ru(1) N(1) C(15) -32.2(8) 1_555 1_555 1_555 1_555 yes C(12) Ru(1) N(2) C(18) -104.3(4) 1_555 1_555 1_555 1_555 yes C(12) Ru(1) C(7) C(14) 15.2(4) 1_555 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 O(1) H(6b) 2.835(4) 1_555 2_655 no O(1) H(6a) 3.126(4) 1_555 2_655 no O(1) C(6) 3.192(9) 1_555 2_655 no O(1) H(17b) 3.197(4) 1_555 4_555 no O(1) O(4) 3.496(6) 1_555 2_655 no O(2) H(15a) 2.852(4) 1_555 4_555 no O(2) H(17b) 3.458(5) 1_555 4_555 no O(3) H(19a) 2.750(4) 1_555 4_555 no O(3) N(1) 3.016(5) 1_555 4_555 no O(3) N(2) 3.026(5) 1_555 4_555 no O(3) H(18b) 3.074(3) 1_555 4_555 no O(3) C(18) 3.277(6) 1_555 4_555 no O(3) H(16a) 3.287(4) 1_555 4_555 no O(3) H(21a) 3.394(4) 1_555 4_555 no O(3) C(19) 3.479(7) 1_555 4_555 no O(3) H(22a) 3.582(4) 1_555 4_555 no O(3) H(8) 3.584(4) 1_555 4_555 no O(4) H(17b) 2.899(4) 1_555 3_655 no O(4) H(4b) 3.205(4) 1_555 2_645 no O(4) H(17a) 3.349(4) 1_555 3_655 no O(4) C(17) 3.513(9) 1_555 3_655 no N(2) H(13a) 3.467(4) 1_555 2_755 no N(2) H(19b) 3.519(4) 1_555 3_765 no N(2) H(13b) 3.570(4) 1_555 2_755 no C(1) H(15a) 3.291(5) 1_555 4_555 no C(1) H(8) 3.479(5) 1_555 4_555 no C(1) H(21b) 3.587(5) 1_555 4_555 no C(2) H(16a) 3.402(5) 1_555 4_555 no C(3) H(15a) 3.178(6) 1_555 4_555 no C(3) H(17b) 3.292(6) 1_555 4_555 no C(4) H(6b) 3.433(7) 1_555 1_565 no C(4) H(17b) 3.518(9) 1_555 4_555 no C(5) H(21b) 2.947(5) 1_555 4_555 no C(5) H(16a) 3.164(5) 1_555 4_555 no C(5) H(22b) 3.530(6) 1_555 4_555 no C(6) H(19a) 3.301(7) 1_555 4_555 no C(6) H(17b) 3.327(7) 1_555 3_655 no C(6) H(16b) 3.411(7) 1_555 2_645 no C(6) H(4a) 3.445(7) 1_555 1_545 no C(6) H(20c) 3.498(6) 1_555 4_555 no C(6) H(17a) 3.526(7) 1_555 3_655 no C(8) H(1) 3.475(5) 1_555 4_554 no C(9) H(20b) 3.038(6) 1_555 3_765 no C(9) H(14a) 3.532(6) 1_555 3_755 no C(10) H(20b) 3.266(6) 1_555 3_765 no C(10) H(20a) 3.414(7) 1_555 2_745 no C(11) H(20a) 3.247(4) 1_555 2_745 no C(11) H(13a) 3.591(6) 1_555 2_755 no C(12) H(19b) 3.174(5) 1_555 2_745 no C(13) H(19b) 3.105(6) 1_555 2_745 no C(13) H(11) 3.247(6) 1_555 2_745 no C(13) H(18a) 3.368(6) 1_555 2_745 no C(13) H(22a) 3.501(5) 1_555 2_745 no C(13) H(19a) 3.555(6) 1_555 4_555 no C(14) H(20a) 3.366(6) 1_555 1_545 no C(14) H(11) 3.387(6) 1_555 2_745 no C(14) H(20b) 3.448(6) 1_555 1_545 no C(14) H(9) 3.557(6) 1_555 3_755 no C(15) H(17c) 3.291(6) 1_555 3_655 no C(17) H(6b) 3.146(9) 1_555 3_655 no C(17) H(15b) 3.315(9) 1_555 3_655 no C(17) H(20c) 3.385(8) 1_555 3_665 no C(17) H(7) 3.452(9) 1_555 3_655 no C(18) H(13a) 3.104(6) 1_555 2_755 no C(19) H(6c) 3.350(6) 1_555 4_554 no C(19) H(13a) 3.377(6) 1_555 2_755 no C(19) H(22a) 3.418(6) 1_555 3_765 no C(19) H(13b) 3.552(6) 1_555 2_755 no C(19) H(19b) 3.564(6) 1_555 3_765 no C(20) H(17a) 3.274(8) 1_555 3_665 no C(20) H(14a) 3.300(7) 1_555 1_565 no C(20) H(9) 3.389(7) 1_555 3_765 no C(20) H(6c) 3.416(8) 1_555 4_554 no C(20) H(14b) 3.578(7) 1_555 1_565 no H(1) H(8) 2.5792(2) 1_555 4_555 no H(1) H(15a) 2.9502(5) 1_555 4_555 no H(1) H(21b) 3.1089(2) 1_555 4_555 no H(1) H(22b) 3.5869(1) 1_555 4_555 no H(2) H(4b) 3.085(1) 1_555 2_645 no H(2) H(16a) 3.3885(4) 1_555 4_555 no H(4a) H(6b) 2.9068(1) 1_555 1_565 no H(4a) H(17c) 3.2179(3) 1_555 2_655 no H(4a) H(10) 3.227(1) 1_555 2_755 no H(4a) H(16b) 3.2427(5) 1_555 2_655 no H(4b) H(17b) 2.7728(3) 1_555 4_555 no H(4b) H(15b) 2.9925(7) 1_555 2_655 no H(4b) H(15a) 3.3639(1) 1_555 4_555 no H(4c) H(16a) 3.2345(7) 1_555 3_665 no H(6a) H(16b) 3.0671(2) 1_555 2_645 no H(6a) H(20c) 3.1179(4) 1_555 4_555 no H(6a) H(19a) 3.223(1) 1_555 4_555 no H(6a) H(18b) 3.2534(3) 1_555 4_555 no H(6a) H(21b) 3.5148(1) 1_555 4_555 no H(6b) H(17b) 2.6490(2) 1_555 3_655 no H(6b) H(16b) 3.3544(2) 1_555 2_645 no H(6c) H(19a) 2.5780(6) 1_555 4_555 no H(6c) H(20b) 3.3861(4) 1_555 4_555 no H(6c) H(10) 3.4198(9) 1_555 2_745 no H(7) H(17c) 2.9254(9) 1_555 3_655 no H(7) H(17a) 3.2745(5) 1_555 3_655 no H(9) H(14a) 2.7602(2) 1_555 3_755 no H(9) H(9) 3.3684(1) 1_555 3_755 no H(10) H(20b) 2.9328(1) 1_555 3_765 no H(10) H(20a) 2.9802(1) 1_555 2_745 no H(10) H(19a) 3.4974(1) 1_555 3_765 no H(11) H(14a) 2.8784(4) 1_555 2_755 no H(11) H(13b) 3.0690(4) 1_555 2_755 no H(11) H(20a) 3.0944(9) 1_555 2_745 no H(11) H(14b) 3.577(1) 1_555 2_755 no H(12) H(19b) 2.9219(8) 1_555 2_745 no H(13a) H(18a) 2.5020(9) 1_555 2_745 no H(13a) H(19b) 2.9033(1) 1_555 2_745 no H(13a) H(22a) 3.1690(1) 1_555 2_745 no H(13a) H(20a) 3.4818(6) 1_555 2_745 no H(13b) H(19a) 2.6288(1) 1_555 4_555 no H(13b) H(19b) 2.7677(6) 1_555 2_745 no H(13b) H(22a) 2.8944(6) 1_555 2_745 no H(13b) H(18a) 3.400(2) 1_555 2_745 no H(14a) H(20b) 2.8298(1) 1_555 1_545 no H(14a) H(20a) 2.9157(1) 1_555 1_545 no H(14b) H(17a) 2.9853(9) 1_555 3_655 no H(14b) H(20b) 3.4309(1) 1_555 1_545 no H(15a) H(17c) 2.8822(1) 1_555 3_655 no H(15b) H(17b) 3.0449(1) 1_555 3_655 no H(16b) H(20c) 3.115(1) 1_555 3_665 no H(17a) H(20c) 2.6179(6) 1_555 3_665 no H(17a) H(20a) 3.276(1) 1_555 3_665 no H(17a) H(20b) 3.457(1) 1_555 3_665 no H(17b) H(17c) 3.4743(2) 1_555 3_655 no H(17c) H(17c) 3.1350(6) 1_555 3_655 no H(19a) H(22a) 3.089(1) 1_555 3_765 no H(19a) H(19b) 3.175(1) 1_555 3_765 no H(19b) H(22a) 2.8658(5) 1_555 3_765 no H(19b) H(19b) 3.0396(4) 1_555 3_765 no H(19b) H(22b) 3.237(1) 1_555 3_765 no #------------------------------------------------------------------------------ _publ_contact_author_name ' Take-aki Mitsudo' _publ_contact_author_address ; Department of Energy and hydrocarbon Chemistry, Graduate School of Engineering, Kyoto university, Sakyo-ku, Kyoto 606-8501, Japan ; _publ_contact_author_email ' mitsudo@scl.kyoto-u.ac.jp ' _publ_contact_author_fax ' +81-75-753-4976 ' _publ_contact_author_phone ' +81-75-753-5685 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc., Dalton Trans.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name 'Prof. A. G. Orpen' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _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. 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