# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Seiji Ogo' _publ_contact_author_email OGOTCM@MAIL.CSTM.KYUSHU-U.AC.JP _publ_section_title ; The necessity of H2O to a hydrogenase mimic - a study of ideal basicity and electronic properties ; loop_ _publ_author_name 'Chunbai Zheng.' 'Takahiro Matsumoto' 'Seiji Ogo' # Attachment '1.cif' data__rubzpyh2o-3 _database_code_depnum_ccdc_archive 'CCDC 749758' _audit_creation_date 'Thu Oct 1 06:51:49 2009' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C17 H21 Cl2 N Ru ' _chemical_formula_moiety 'C17 H21 Cl2 N Ru ' _chemical_formula_weight 411.34 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 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 _cell_length_a 10.1947(8) _cell_length_b 11.2362(8) _cell_length_c 14.256(1) _cell_angle_alpha 90 _cell_angle_beta 97.431(4) _cell_angle_gamma 90 _cell_volume 1619.3(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12747 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description Chip _exptl_crystal_colour Orange _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.687 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832.00 _exptl_absorpt_coefficient_mu 1.290 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.692 _exptl_absorpt_correction_T_max 0.874 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 340 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9850 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9850 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_ambient_temperature 123.15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3667 _reflns_number_gt 3445 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0994 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3667 _refine_ls_number_parameters 190 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.07800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0012 _refine_diff_density_max 1.16 _refine_diff_density_min -0.81 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.74139(2) 0.31466(2) 0.90690(1) 0.01011(7) Uani 1.00 1 d . . . Cl(1) Cl 0.69923(6) 0.15123(6) 0.79882(4) 0.0186(1) Uani 1.00 1 d . . . Cl(2) Cl 0.86995(6) 0.41394(5) 0.79886(4) 0.0160(1) Uani 1.00 1 d . . . N(1) N 0.9196(2) 0.2287(2) 0.9638(1) 0.0134(5) Uani 1.00 1 d . . . C(1) C 0.6440(2) 0.2646(2) 1.0288(2) 0.0137(5) Uani 1.00 1 d . . . C(2) C 0.5437(2) 0.2814(2) 0.9511(2) 0.0136(5) Uani 1.00 1 d . . . C(3) C 0.5404(2) 0.3876(2) 0.8938(2) 0.0148(5) Uani 1.00 1 d . . . C(4) C 0.6304(2) 0.4811(2) 0.9218(2) 0.0141(5) Uani 1.00 1 d . . . C(5) C 0.7330(2) 0.4661(2) 1.0008(2) 0.0132(5) Uani 1.00 1 d . . . C(6) C 0.7442(2) 0.3546(2) 1.0501(2) 0.0132(5) Uani 1.00 1 d . . . C(7) C 0.6490(3) 0.1489(2) 1.0830(2) 0.0205(6) Uani 1.00 1 d . . . C(8) C 0.4440(3) 0.1837(2) 0.9253(2) 0.0215(7) Uani 1.00 1 d . . . C(9) C 0.4426(2) 0.3965(2) 0.8054(2) 0.0201(6) Uani 1.00 1 d . . . C(10) C 0.6243(3) 0.5949(2) 0.8656(2) 0.0203(6) Uani 1.00 1 d . . . C(11) C 0.8321(3) 0.5649(2) 1.0238(2) 0.0197(6) Uani 1.00 1 d . . . C(12) C 0.8711(3) 0.3189(2) 1.1117(2) 0.0157(6) Uani 1.00 1 d . . . C(13) C 0.9535(2) 0.2368(2) 1.0587(2) 0.0144(6) Uani 1.00 1 d . . . C(14) C 1.0603(3) 0.1742(2) 1.1044(2) 0.0207(6) Uani 1.00 1 d . . . C(15) C 1.1389(2) 0.1071(2) 1.0515(2) 0.0231(6) Uani 1.00 1 d . . . C(16) C 1.1071(2) 0.1028(2) 0.9545(2) 0.0215(6) Uani 1.00 1 d . . . C(17) C 0.9963(3) 0.1636(2) 0.9126(2) 0.0171(6) Uani 1.00 1 d . . . H(1) H 0.5691 0.1370 1.1083 0.0235 Uiso 1.00 1 calc . . . H(2) H 0.7211 0.1508 1.1322 0.0235 Uiso 1.00 1 calc . . . H(3) H 0.6621 0.0849 1.0408 0.0235 Uiso 1.00 1 calc . . . H(4) H 0.3964 0.1675 0.9772 0.0244 Uiso 1.00 1 calc . . . H(5) H 0.4877 0.1126 0.9096 0.0244 Uiso 1.00 1 calc . . . H(6) H 0.3829 0.2070 0.8721 0.0244 Uiso 1.00 1 calc . . . H(7) H 0.3554 0.3881 0.8203 0.0233 Uiso 1.00 1 calc . . . H(8) H 0.4608 0.3355 0.7628 0.0233 Uiso 1.00 1 calc . . . H(9) H 0.4521 0.4720 0.7767 0.0233 Uiso 1.00 1 calc . . . H(10) H 0.5402 0.6309 0.8647 0.0248 Uiso 1.00 1 calc . . . H(11) H 0.6379 0.5770 0.8014 0.0248 Uiso 1.00 1 calc . . . H(12) H 0.6913 0.6483 0.8915 0.0248 Uiso 1.00 1 calc . . . H(13) H 0.7866 0.6353 1.0375 0.0258 Uiso 1.00 1 calc . . . H(14) H 0.8780 0.5782 0.9710 0.0258 Uiso 1.00 1 calc . . . H(15) H 0.8929 0.5431 1.0771 0.0258 Uiso 1.00 1 calc . . . H(16) H 0.8488 0.2791 1.1666 0.0182 Uiso 1.00 1 calc . . . H(17) H 0.9207 0.3884 1.1305 0.0182 Uiso 1.00 1 calc . . . H(18) H 1.0803 0.1783 1.1715 0.0237 Uiso 1.00 1 calc . . . H(19) H 1.2135 0.0637 1.0823 0.0278 Uiso 1.00 1 calc . . . H(20) H 1.1616 0.0590 0.9159 0.0255 Uiso 1.00 1 calc . . . H(21) H 0.9723 0.1595 0.8449 0.0202 Uiso 1.00 1 calc . . . 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(1) 0.0103(1) 0.0092(1) 0.0107(1) -0.00063(6) 0.00098(9) -0.00046(6) Cl(1) 0.0188(3) 0.0168(3) 0.0202(3) -0.0028(2) 0.0026(2) -0.0063(2) Cl(2) 0.0173(3) 0.0170(3) 0.0139(3) -0.0036(2) 0.0036(2) 0.0002(2) N(1) 0.0115(9) 0.0127(10) 0.0163(10) -0.0021(7) 0.0021(7) 0.0023(7) C(1) 0.015(1) 0.013(1) 0.014(1) -0.0001(9) 0.0052(9) 0.0006(9) C(2) 0.010(1) 0.013(1) 0.018(1) -0.0011(8) 0.0062(9) -0.0014(9) C(3) 0.012(1) 0.015(1) 0.018(1) 0.0033(9) 0.0014(8) 0.0010(9) C(4) 0.014(1) 0.010(1) 0.018(1) 0.0018(8) 0.0048(9) -0.0005(9) C(5) 0.014(1) 0.011(1) 0.015(1) -0.0004(8) 0.0045(8) -0.0041(8) C(6) 0.015(1) 0.013(1) 0.012(1) -0.0016(9) 0.0031(8) -0.0021(8) C(7) 0.024(1) 0.017(1) 0.020(1) -0.003(1) 0.005(1) 0.005(1) C(8) 0.016(1) 0.020(1) 0.028(2) -0.0052(9) -0.001(1) -0.0001(9) C(9) 0.018(1) 0.020(1) 0.020(1) 0.0035(10) -0.0025(10) -0.0001(10) C(10) 0.020(1) 0.015(1) 0.026(1) 0.0010(9) 0.0018(10) 0.0051(10) C(11) 0.021(1) 0.013(1) 0.025(1) -0.0028(9) 0.0011(10) -0.0036(10) C(12) 0.015(1) 0.019(1) 0.012(1) -0.0020(8) 0.0017(9) -0.0006(8) C(13) 0.013(1) 0.012(1) 0.018(1) -0.0044(8) 0.0015(9) 0.0026(9) C(14) 0.019(1) 0.020(1) 0.023(1) -0.0058(9) -0.002(1) 0.0085(10) C(15) 0.012(1) 0.019(1) 0.038(2) 0.0019(9) 0.001(1) 0.012(1) C(16) 0.013(1) 0.014(1) 0.039(2) -0.0005(9) 0.008(1) 0.002(1) C(17) 0.017(1) 0.013(1) 0.022(1) -0.0008(9) 0.0046(10) 0.0006(10) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 2.0' _computing_publication_material 'teXsan Ver. 2.0' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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) Cl(1) 2.3999(6) . . yes Ru(1) Cl(2) 2.4200(6) . . yes Ru(1) N(1) 2.124(2) . . yes Ru(1) C(1) 2.184(2) . . yes Ru(1) C(2) 2.220(2) . . yes Ru(1) C(3) 2.192(2) . . yes Ru(1) C(4) 2.210(2) . . yes Ru(1) C(5) 2.173(2) . . yes Ru(1) C(6) 2.086(2) . . yes N(1) C(13) 1.355(3) . . yes N(1) C(17) 1.351(3) . . yes C(1) C(2) 1.420(3) . . yes C(1) C(6) 1.442(3) . . yes C(1) C(7) 1.509(3) . . yes C(2) C(3) 1.444(3) . . yes C(2) C(8) 1.509(3) . . yes C(3) C(4) 1.418(3) . . yes C(3) C(9) 1.506(3) . . yes C(4) C(5) 1.444(3) . . yes C(4) C(10) 1.507(3) . . yes C(5) C(6) 1.433(3) . . yes C(5) C(11) 1.508(3) . . yes C(6) C(12) 1.521(3) . . yes C(12) C(13) 1.515(3) . . yes C(13) C(14) 1.386(4) . . yes C(14) C(15) 1.391(4) . . yes C(15) C(16) 1.380(4) . . yes C(16) C(17) 1.387(4) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ru(1) Cl(2) 90.62(2) . . . yes Cl(1) Ru(1) N(1) 88.31(6) . . . yes Cl(1) Ru(1) C(1) 104.58(6) . . . yes Cl(1) Ru(1) C(2) 87.67(6) . . . yes Cl(1) Ru(1) C(3) 98.24(7) . . . yes Cl(1) Ru(1) C(4) 131.13(6) . . . yes Cl(1) Ru(1) C(5) 167.52(6) . . . yes Cl(1) Ru(1) C(6) 140.49(7) . . . yes Cl(2) Ru(1) N(1) 86.88(5) . . . yes Cl(2) Ru(1) C(1) 164.72(6) . . . yes Cl(2) Ru(1) C(2) 147.63(6) . . . yes Cl(2) Ru(1) C(3) 110.52(6) . . . yes Cl(2) Ru(1) C(4) 89.85(6) . . . yes Cl(2) Ru(1) C(5) 95.67(6) . . . yes Cl(2) Ru(1) C(6) 125.68(7) . . . yes N(1) Ru(1) C(1) 91.92(8) . . . yes N(1) Ru(1) C(2) 125.34(8) . . . yes N(1) Ru(1) C(3) 161.19(8) . . . yes N(1) Ru(1) C(4) 140.48(8) . . . yes N(1) Ru(1) C(5) 102.76(8) . . . yes N(1) Ru(1) C(6) 79.72(8) . . . yes C(1) Ru(1) C(2) 37.62(9) . . . yes C(1) Ru(1) C(3) 69.40(9) . . . yes C(1) Ru(1) C(4) 81.39(9) . . . yes C(1) Ru(1) C(5) 69.72(9) . . . yes C(1) Ru(1) C(6) 39.39(9) . . . yes C(2) Ru(1) C(3) 38.20(9) . . . yes C(2) Ru(1) C(4) 67.69(9) . . . yes C(2) Ru(1) C(5) 81.24(8) . . . yes C(2) Ru(1) C(6) 69.94(9) . . . yes C(3) Ru(1) C(4) 37.58(8) . . . yes C(3) Ru(1) C(5) 69.46(9) . . . yes C(3) Ru(1) C(6) 84.12(9) . . . yes C(4) Ru(1) C(5) 38.45(9) . . . yes C(4) Ru(1) C(6) 70.49(9) . . . yes C(5) Ru(1) C(6) 39.25(9) . . . yes Ru(1) N(1) C(13) 116.4(2) . . . yes Ru(1) N(1) C(17) 124.5(2) . . . yes C(13) N(1) C(17) 119.0(2) . . . yes Ru(1) C(1) C(2) 72.5(1) . . . yes Ru(1) C(1) C(6) 66.6(1) . . . yes Ru(1) C(1) C(7) 129.8(2) . . . yes C(2) C(1) C(6) 119.3(2) . . . yes C(2) C(1) C(7) 119.1(2) . . . yes C(6) C(1) C(7) 121.4(2) . . . yes Ru(1) C(2) C(1) 69.8(1) . . . yes Ru(1) C(2) C(3) 69.9(1) . . . yes Ru(1) C(2) C(8) 131.4(2) . . . yes C(1) C(2) C(3) 120.9(2) . . . yes C(1) C(2) C(8) 119.2(2) . . . yes C(3) C(2) C(8) 119.9(2) . . . yes Ru(1) C(3) C(2) 71.9(1) . . . yes Ru(1) C(3) C(4) 71.9(1) . . . yes Ru(1) C(3) C(9) 127.3(2) . . . yes C(2) C(3) C(4) 119.1(2) . . . yes C(2) C(3) C(9) 119.5(2) . . . yes C(4) C(3) C(9) 121.4(2) . . . yes Ru(1) C(4) C(3) 70.5(1) . . . yes Ru(1) C(4) C(5) 69.4(1) . . . yes Ru(1) C(4) C(10) 130.8(2) . . . yes C(3) C(4) C(5) 120.7(2) . . . yes C(3) C(4) C(10) 119.9(2) . . . yes C(5) C(4) C(10) 119.3(2) . . . yes Ru(1) C(5) C(4) 72.1(1) . . . yes Ru(1) C(5) C(6) 67.1(1) . . . yes Ru(1) C(5) C(11) 129.2(2) . . . yes C(4) C(5) C(6) 119.2(2) . . . yes C(4) C(5) C(11) 118.7(2) . . . yes C(6) C(5) C(11) 121.9(2) . . . yes Ru(1) C(6) C(1) 74.0(1) . . . yes Ru(1) C(6) C(5) 73.6(1) . . . yes Ru(1) C(6) C(12) 114.3(2) . . . yes C(1) C(6) C(5) 120.1(2) . . . yes C(1) C(6) C(12) 117.5(2) . . . yes C(5) C(6) C(12) 121.5(2) . . . yes C(6) C(12) C(13) 110.9(2) . . . yes N(1) C(13) C(12) 117.0(2) . . . yes N(1) C(13) C(14) 121.2(2) . . . yes C(12) C(13) C(14) 121.8(2) . . . yes C(13) C(14) C(15) 119.6(2) . . . yes C(14) C(15) C(16) 119.0(2) . . . yes C(15) C(16) C(17) 119.1(2) . . . yes N(1) C(17) C(16) 122.0(2) . . . yes #------------------------------------------------------------------------------ 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(13) C(12) -7.8(3) . . . . yes Ru(1) N(1) C(13) C(14) 173.5(2) . . . . yes Ru(1) N(1) C(17) C(16) -175.6(2) . . . . yes Ru(1) C(1) C(2) C(3) -49.7(2) . . . . yes Ru(1) C(1) C(2) C(8) 127.0(2) . . . . yes Ru(1) C(1) C(6) C(5) 59.7(2) . . . . yes Ru(1) C(1) C(6) C(12) -109.5(2) . . . . yes Ru(1) C(2) C(1) C(6) 49.2(2) . . . . yes Ru(1) C(2) C(1) C(7) -126.4(2) . . . . yes Ru(1) C(2) C(3) C(4) -56.2(2) . . . . yes Ru(1) C(2) C(3) C(9) 123.3(2) . . . . yes Ru(1) C(3) C(2) C(1) 49.7(2) . . . . yes Ru(1) C(3) C(2) C(8) -127.0(2) . . . . yes Ru(1) C(3) C(4) C(5) -49.9(2) . . . . yes Ru(1) C(3) C(4) C(10) 126.6(2) . . . . yes Ru(1) C(4) C(3) C(2) 56.3(2) . . . . yes Ru(1) C(4) C(3) C(9) -123.2(2) . . . . yes Ru(1) C(4) C(5) C(6) -49.6(2) . . . . yes Ru(1) C(4) C(5) C(11) 125.4(2) . . . . yes Ru(1) C(5) C(4) C(3) 50.4(2) . . . . yes Ru(1) C(5) C(4) C(10) -126.1(2) . . . . yes Ru(1) C(5) C(6) C(1) -59.9(2) . . . . yes Ru(1) C(5) C(6) C(12) 108.9(2) . . . . yes Ru(1) C(6) C(1) C(2) -51.9(2) . . . . yes Ru(1) C(6) C(1) C(7) 123.6(2) . . . . yes Ru(1) C(6) C(5) C(4) 51.9(2) . . . . yes Ru(1) C(6) C(5) C(11) -123.0(2) . . . . yes Ru(1) C(6) C(12) C(13) -13.2(2) . . . . yes Cl(1) Ru(1) N(1) C(13) -142.1(2) . . . . yes Cl(1) Ru(1) N(1) C(17) 34.9(2) . . . . yes Cl(1) Ru(1) C(1) C(2) -66.0(1) . . . . yes Cl(1) Ru(1) C(1) C(6) 160.0(1) . . . . yes Cl(1) Ru(1) C(1) C(7) 47.7(2) . . . . yes Cl(1) Ru(1) C(2) C(1) 117.7(1) . . . . yes Cl(1) Ru(1) C(2) C(3) -106.5(1) . . . . yes Cl(1) Ru(1) C(2) C(8) 6.1(2) . . . . yes Cl(1) Ru(1) C(3) C(2) 75.5(1) . . . . yes Cl(1) Ru(1) C(3) C(4) -154.4(1) . . . . yes Cl(1) Ru(1) C(3) C(9) -38.3(2) . . . . yes Cl(1) Ru(1) C(4) C(3) 34.6(2) . . . . yes Cl(1) Ru(1) C(4) C(5) 170.0(1) . . . . yes Cl(1) Ru(1) C(4) C(10) -78.5(2) . . . . yes Cl(1) Ru(1) C(5) C(4) -37.4(4) . . . . yes Cl(1) Ru(1) C(5) C(6) 96.5(3) . . . . yes Cl(1) Ru(1) C(5) C(11) -150.3(2) . . . . yes Cl(1) Ru(1) C(6) C(1) -31.4(2) . . . . yes Cl(1) Ru(1) C(6) C(5) -160.3(1) . . . . yes Cl(1) Ru(1) C(6) C(12) 82.1(2) . . . . yes Cl(2) Ru(1) N(1) C(13) 127.1(2) . . . . yes Cl(2) Ru(1) N(1) C(17) -55.9(2) . . . . yes Cl(2) Ru(1) C(1) C(2) 120.0(2) . . . . yes Cl(2) Ru(1) C(1) C(6) -14.0(3) . . . . yes Cl(2) Ru(1) C(1) C(7) -126.2(2) . . . . yes Cl(2) Ru(1) C(2) C(1) -154.8(1) . . . . yes Cl(2) Ru(1) C(2) C(3) -19.0(2) . . . . yes Cl(2) Ru(1) C(2) C(8) 93.6(2) . . . . yes Cl(2) Ru(1) C(3) C(2) 169.3(1) . . . . yes Cl(2) Ru(1) C(3) C(4) -60.6(1) . . . . yes Cl(2) Ru(1) C(3) C(9) 55.5(2) . . . . yes Cl(2) Ru(1) C(4) C(3) 125.3(1) . . . . yes Cl(2) Ru(1) C(4) C(5) -99.3(1) . . . . yes Cl(2) Ru(1) C(4) C(10) 12.2(2) . . . . yes Cl(2) Ru(1) C(5) C(4) 82.6(1) . . . . yes Cl(2) Ru(1) C(5) C(6) -143.6(1) . . . . yes Cl(2) Ru(1) C(5) C(11) -30.3(2) . . . . yes Cl(2) Ru(1) C(6) C(1) 175.5(1) . . . . yes Cl(2) Ru(1) C(6) C(5) 46.6(2) . . . . yes Cl(2) Ru(1) C(6) C(12) -71.0(2) . . . . yes N(1) Ru(1) C(1) C(2) -154.8(1) . . . . yes N(1) Ru(1) C(1) C(6) 71.2(1) . . . . yes N(1) Ru(1) C(1) C(7) -41.0(2) . . . . yes N(1) Ru(1) C(2) C(1) 31.5(2) . . . . yes N(1) Ru(1) C(2) C(3) 167.3(1) . . . . yes N(1) Ru(1) C(2) C(8) -80.1(3) . . . . yes N(1) Ru(1) C(3) C(2) -33.9(3) . . . . yes N(1) Ru(1) C(3) C(4) 96.2(3) . . . . yes N(1) Ru(1) C(3) C(9) -147.7(2) . . . . yes N(1) Ru(1) C(4) C(3) -149.8(1) . . . . yes N(1) Ru(1) C(4) C(5) -14.4(2) . . . . yes N(1) Ru(1) C(4) C(10) 97.1(2) . . . . yes N(1) Ru(1) C(5) C(4) 170.6(1) . . . . yes N(1) Ru(1) C(5) C(6) -55.5(1) . . . . yes N(1) Ru(1) C(5) C(11) 57.8(2) . . . . yes N(1) Ru(1) C(6) C(1) -105.9(1) . . . . yes N(1) Ru(1) C(6) C(5) 125.2(1) . . . . yes N(1) Ru(1) C(6) C(12) 7.5(2) . . . . yes N(1) C(13) C(12) C(6) 13.6(3) . . . . yes N(1) C(13) C(14) C(15) 3.6(4) . . . . yes N(1) C(17) C(16) C(15) 1.2(4) . . . . yes C(1) Ru(1) N(1) C(13) -37.6(2) . . . . yes C(1) Ru(1) N(1) C(17) 139.4(2) . . . . yes C(1) Ru(1) C(2) C(3) 135.8(2) . . . . yes C(1) Ru(1) C(2) C(8) -111.6(3) . . . . yes C(1) Ru(1) C(3) C(2) -27.1(1) . . . . yes C(1) Ru(1) C(3) C(4) 103.1(2) . . . . yes C(1) Ru(1) C(3) C(9) -140.8(2) . . . . yes C(1) Ru(1) C(4) C(3) -67.2(1) . . . . yes C(1) Ru(1) C(4) C(5) 68.1(1) . . . . yes C(1) Ru(1) C(4) C(10) 179.6(2) . . . . yes C(1) Ru(1) C(5) C(4) -102.1(1) . . . . yes C(1) Ru(1) C(5) C(6) 31.8(1) . . . . yes C(1) Ru(1) C(5) C(11) 145.1(2) . . . . yes C(1) Ru(1) C(6) C(5) -128.9(2) . . . . yes C(1) Ru(1) C(6) C(12) 113.5(2) . . . . yes C(1) C(2) Ru(1) C(3) -135.8(2) . . . . yes C(1) C(2) Ru(1) C(4) -105.5(2) . . . . yes C(1) C(2) Ru(1) C(5) -68.0(1) . . . . yes C(1) C(2) Ru(1) C(6) -29.1(1) . . . . yes C(1) C(2) C(3) C(4) -6.5(3) . . . . yes C(1) C(2) C(3) C(9) 173.0(2) . . . . yes C(1) C(6) Ru(1) C(2) 27.9(1) . . . . yes C(1) C(6) Ru(1) C(3) 64.4(1) . . . . yes C(1) C(6) Ru(1) C(4) 100.4(1) . . . . yes C(1) C(6) Ru(1) C(5) 128.9(2) . . . . yes C(1) C(6) C(5) C(4) -8.0(3) . . . . yes C(1) C(6) C(5) C(11) 177.1(2) . . . . yes C(1) C(6) C(12) C(13) 70.7(3) . . . . yes C(2) Ru(1) N(1) C(13) -56.2(2) . . . . yes C(2) Ru(1) N(1) C(17) 120.8(2) . . . . yes C(2) Ru(1) C(1) C(6) -134.0(2) . . . . yes C(2) Ru(1) C(1) C(7) 113.7(3) . . . . yes C(2) Ru(1) C(3) C(4) 130.1(2) . . . . yes C(2) Ru(1) C(3) C(9) -113.8(3) . . . . yes C(2) Ru(1) C(4) C(3) -30.7(1) . . . . yes C(2) Ru(1) C(4) C(5) 104.6(1) . . . . yes C(2) Ru(1) C(4) C(10) -143.9(2) . . . . yes C(2) Ru(1) C(5) C(4) -64.9(1) . . . . yes C(2) Ru(1) C(5) C(6) 68.9(1) . . . . yes C(2) Ru(1) C(5) C(11) -177.8(2) . . . . yes C(2) Ru(1) C(6) C(5) -101.0(1) . . . . yes C(2) Ru(1) C(6) C(12) 141.3(2) . . . . yes C(2) C(1) Ru(1) C(3) 27.4(1) . . . . yes C(2) C(1) Ru(1) C(4) 64.4(1) . . . . yes C(2) C(1) Ru(1) C(5) 102.3(1) . . . . yes C(2) C(1) Ru(1) C(6) 134.0(2) . . . . yes C(2) C(1) C(6) C(5) 7.8(3) . . . . yes C(2) C(1) C(6) C(12) -161.4(2) . . . . yes C(2) C(3) Ru(1) C(4) -130.1(2) . . . . yes C(2) C(3) Ru(1) C(5) -102.3(2) . . . . yes C(2) C(3) Ru(1) C(6) -64.7(1) . . . . yes C(2) C(3) C(4) C(5) 6.3(3) . . . . yes C(2) C(3) C(4) C(10) -177.1(2) . . . . yes C(3) Ru(1) N(1) C(13) -31.2(3) . . . . yes C(3) Ru(1) N(1) C(17) 145.8(3) . . . . yes C(3) Ru(1) C(1) C(6) -106.6(1) . . . . yes C(3) Ru(1) C(1) C(7) 141.2(2) . . . . yes C(3) Ru(1) C(2) C(8) 112.6(3) . . . . yes C(3) Ru(1) C(4) C(5) 135.3(2) . . . . yes C(3) Ru(1) C(4) C(10) -113.1(3) . . . . yes C(3) Ru(1) C(5) C(4) -27.2(1) . . . . yes C(3) Ru(1) C(5) C(6) 106.6(1) . . . . yes C(3) Ru(1) C(5) C(11) -140.1(2) . . . . yes C(3) Ru(1) C(6) C(5) -64.4(1) . . . . yes C(3) Ru(1) C(6) C(12) 177.9(2) . . . . yes C(3) C(2) Ru(1) C(4) 30.3(1) . . . . yes C(3) C(2) Ru(1) C(5) 67.8(1) . . . . yes C(3) C(2) Ru(1) C(6) 106.7(2) . . . . yes C(3) C(2) C(1) C(6) -0.5(3) . . . . yes C(3) C(2) C(1) C(7) -176.1(2) . . . . yes C(3) C(4) Ru(1) C(5) -135.3(2) . . . . yes C(3) C(4) Ru(1) C(6) -106.4(2) . . . . yes C(3) C(4) C(5) C(6) 0.9(3) . . . . yes C(3) C(4) C(5) C(11) 175.9(2) . . . . yes C(4) Ru(1) N(1) C(13) 41.2(2) . . . . yes C(4) Ru(1) N(1) C(17) -141.8(2) . . . . yes C(4) Ru(1) C(1) C(6) -69.6(1) . . . . yes C(4) Ru(1) C(1) C(7) 178.1(2) . . . . yes C(4) Ru(1) C(2) C(8) 142.9(3) . . . . yes C(4) Ru(1) C(3) C(9) 116.1(3) . . . . yes C(4) Ru(1) C(5) C(6) 133.8(2) . . . . yes C(4) Ru(1) C(5) C(11) -112.9(3) . . . . yes C(4) Ru(1) C(6) C(5) -28.4(1) . . . . yes C(4) Ru(1) C(6) C(12) -146.1(2) . . . . yes C(4) C(3) Ru(1) C(5) 27.8(1) . . . . yes C(4) C(3) Ru(1) C(6) 65.4(1) . . . . yes C(4) C(3) C(2) C(8) 176.8(2) . . . . yes C(4) C(5) Ru(1) C(6) -133.8(2) . . . . yes C(4) C(5) C(6) C(12) 160.7(2) . . . . yes C(5) Ru(1) N(1) C(13) 32.0(2) . . . . yes C(5) Ru(1) N(1) C(17) -151.0(2) . . . . yes C(5) Ru(1) C(1) C(6) -31.7(1) . . . . yes C(5) Ru(1) C(1) C(7) -143.9(2) . . . . yes C(5) Ru(1) C(2) C(8) -179.6(2) . . . . yes C(5) Ru(1) C(3) C(9) 143.9(2) . . . . yes C(5) Ru(1) C(4) C(10) 111.5(3) . . . . yes C(5) Ru(1) C(6) C(12) -117.7(2) . . . . yes C(5) C(4) Ru(1) C(6) 29.0(1) . . . . yes C(5) C(4) C(3) C(9) -173.2(2) . . . . yes C(5) C(6) C(1) C(7) -176.7(2) . . . . yes C(5) C(6) C(12) C(13) -98.3(2) . . . . yes C(6) Ru(1) N(1) C(13) 0.0(2) . . . . yes C(6) Ru(1) N(1) C(17) 177.0(2) . . . . yes C(6) Ru(1) C(1) C(7) -112.2(3) . . . . yes C(6) Ru(1) C(2) C(8) -140.7(3) . . . . yes C(6) Ru(1) C(3) C(9) -178.5(2) . . . . yes C(6) Ru(1) C(4) C(10) 140.5(2) . . . . yes C(6) Ru(1) C(5) C(11) 113.3(3) . . . . yes C(6) C(1) C(2) C(8) 176.2(2) . . . . yes C(6) C(5) C(4) C(10) -175.7(2) . . . . yes C(6) C(12) C(13) C(14) -167.6(2) . . . . yes C(7) C(1) C(2) C(8) 0.7(3) . . . . yes C(7) C(1) C(6) C(12) 14.1(3) . . . . yes C(8) C(2) C(3) C(9) -3.8(3) . . . . yes C(9) C(3) C(4) C(10) 3.4(3) . . . . yes C(10) C(4) C(5) C(11) -0.7(3) . . . . yes C(11) C(5) C(6) C(12) -14.1(3) . . . . yes C(12) C(13) N(1) C(17) 175.0(2) . . . . yes C(12) C(13) C(14) C(15) -175.1(2) . . . . yes C(13) N(1) C(17) C(16) 1.3(4) . . . . yes C(13) C(14) C(15) C(16) -1.1(4) . . . . yes C(14) C(13) N(1) C(17) -3.7(3) . . . . yes C(14) C(15) C(16) C(17) -1.2(4) . . . . yes C(14) C(15) C(16) C(17) -1.2(4) . . . . 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 Cl(1) C(12) 3.392(3) . 4_554 ? Cl(1) C(9) 3.455(3) . 2_646 ? N(1) C(11) 3.421(3) . 3_767 ? C(2) C(10) 3.586(4) . 3_667 ? C(11) C(13) 3.434(3) . 3_767 ? C(11) C(17) 3.575(4) . 3_767 ? C(14) C(16) 3.597(4) . 3_757 ? C(15) C(17) 3.405(4) . 3_757 ? C(15) C(16) 3.436(4) . 3_757 ? C(16) C(16) 3.539(5) . 3_757 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # Attachment '2.cif' data__BzpyRuH2OBF4 _database_code_depnum_ccdc_archive 'CCDC 749759' _audit_creation_date 'Sat Sep 12 15:32:37 2009' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C17 H25 B2 F8 N O2 Ru ' _chemical_formula_moiety ? _chemical_formula_weight 550.07 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 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 _cell_length_a 8.616(3) _cell_length_b 15.548(6) _cell_length_c 15.946(6) _cell_angle_alpha 90 _cell_angle_beta 94.086(4) _cell_angle_gamma 90 _cell_volume 2130.8(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6941 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description Chip _exptl_crystal_colour Orange _exptl_crystal_size_max 0.900 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.120 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.714 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104.00 _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.699 _exptl_absorpt_correction_T_max 0.911 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Saturn CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.57 _diffrn_reflns_number 4949 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_max 27.53 _diffrn_measured_fraction_theta_max 0.9683 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.9683 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 15 _diffrn_ambient_temperature 123.15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4766 _reflns_number_gt 4119 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1479 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4766 _refine_ls_number_parameters 289 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.11700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.59 _refine_diff_density_min -1.13 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F F 0.017 0.010 ;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) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.76732(3) 0.19341(2) 0.88700(1) 0.02004(9) Uani 1.00 1 d . . . F(1) F 0.9162(5) 0.4498(4) 0.7883(3) 0.049(1) Uani 0.50 2 d P . . F(2) F 1.0654(3) 0.5222(2) 0.7022(1) 0.0465(7) Uani 1.00 1 d . . . F(3) F 1.1395(6) 0.4819(3) 0.8357(2) 0.101(1) Uani 1.00 1 d . . . F(4) F 1.149(1) 0.6029(7) 0.8147(6) 0.129(4) Uani 0.50 2 d P . . F(5) F 0.9457(7) 0.5809(3) 0.8093(2) 0.124(2) Uani 1.00 1 d . . . F(6) F 0.3814(4) 0.1665(2) 1.0254(2) 0.0735(10) Uani 1.00 1 d . . . F(7) F 0.4772(4) 0.2985(2) 1.0478(2) 0.0649(10) Uani 1.00 1 d . . . F(8) F 0.4189(3) 0.2164(2) 1.1578(2) 0.0541(8) Uani 1.00 1 d . . . F(9) F 0.2282(3) 0.2709(3) 1.0738(2) 0.087(1) Uani 1.00 1 d . . . O(1) O 0.6998(3) 0.2170(2) 0.7569(1) 0.0328(6) Uani 1.00 1 d . . . O(2) O 0.5229(3) 0.1625(2) 0.8835(1) 0.0267(6) Uani 1.00 1 d . . . N N 0.7007(3) 0.3215(2) 0.9019(2) 0.0244(6) Uani 1.00 1 d . . . C C 0.7212(4) 0.0391(3) 1.0279(3) 0.0406(10) Uani 1.00 1 d . . . C(1) C 1.0193(4) 0.2073(2) 0.8905(2) 0.0266(8) Uani 1.00 1 d . . . C(2) C 0.9783(4) 0.1233(2) 0.8600(2) 0.0281(8) Uani 1.00 1 d . . . C(3) C 0.8859(4) 0.0664(2) 0.9057(2) 0.0301(8) Uani 1.00 1 d . . . C(4) C 0.8301(4) 0.0961(2) 0.9831(2) 0.0284(8) Uani 1.00 1 d . . . C(5) C 0.8680(4) 0.1797(2) 1.0158(2) 0.0266(8) Uani 1.00 1 d . . . C(6) C 0.9552(4) 0.2367(2) 0.9662(2) 0.0257(7) Uani 1.00 1 d . . . C(7) C 1.1249(4) 0.2654(3) 0.8432(2) 0.0363(9) Uani 1.00 1 d . . . C(8) C 1.0237(5) 0.0966(3) 0.7742(2) 0.041(1) Uani 1.00 1 d . . . C(9) C 0.8505(5) -0.0236(2) 0.8746(3) 0.043(1) Uani 1.00 1 d . . . C(10) C 0.8169(5) 0.2101(3) 1.0982(2) 0.0390(10) Uani 1.00 1 d . . . C(11) C 0.9522(4) 0.3326(2) 0.9844(2) 0.0321(9) Uani 1.00 1 d . . . C(12) C 0.7996(4) 0.3720(2) 0.9505(2) 0.0280(8) Uani 1.00 1 d . . . C(13) C 0.7639(5) 0.4569(2) 0.9656(2) 0.0377(9) Uani 1.00 1 d . . . C(14) C 0.6266(5) 0.4913(2) 0.9307(3) 0.041(1) Uani 1.00 1 d . . . C(15) C 0.5258(5) 0.4399(3) 0.8814(2) 0.0379(10) Uani 1.00 1 d . . . C(16) C 0.5658(4) 0.3552(2) 0.8679(2) 0.0311(8) Uani 1.00 1 d . . . B(1) B 1.0366(6) 0.5199(4) 0.7863(3) 0.052(1) Uani 1.00 1 d . . . B(2) B 0.3730(5) 0.2390(3) 1.0755(2) 0.0309(9) Uani 1.00 1 d . . . H(1) H 1.2045 0.2319 0.8211 0.0437 Uiso 1.00 1 calc . . . H(2) H 1.1704 0.3075 0.8807 0.0437 Uiso 1.00 1 calc . . . H(3) H 1.0654 0.2931 0.7987 0.0437 Uiso 1.00 1 calc . . . H(4) H 1.1251 0.0723 0.7791 0.0490 Uiso 1.00 1 calc . . . H(5) H 1.0238 0.1458 0.7385 0.0490 Uiso 1.00 1 calc . . . H(6) H 0.9517 0.0557 0.7508 0.0490 Uiso 1.00 1 calc . . . H(7) H 0.8731 -0.0634 0.9189 0.0519 Uiso 1.00 1 calc . . . H(8) H 0.9126 -0.0364 0.8292 0.0519 Uiso 1.00 1 calc . . . H(9) H 0.7436 -0.0277 0.8558 0.0519 Uiso 1.00 1 calc . . . H(10) H 0.7764 0.0117 1.0740 0.0486 Uiso 1.00 1 calc . . . H(11) H 0.6791 -0.0038 0.9897 0.0486 Uiso 1.00 1 calc . . . H(12) H 0.6388 0.0724 1.0471 0.0486 Uiso 1.00 1 calc . . . H(13) H 0.9044 0.2125 1.1382 0.0474 Uiso 1.00 1 calc . . . H(14) H 0.7422 0.1713 1.1176 0.0474 Uiso 1.00 1 calc . . . H(15) H 0.7723 0.2657 1.0919 0.0474 Uiso 1.00 1 calc . . . H(16) H 1.0357 0.3595 0.9587 0.0385 Uiso 1.00 1 calc . . . H(17) H 0.9643 0.3413 1.0436 0.0385 Uiso 1.00 1 calc . . . H(18) H 0.8337 0.4917 0.9996 0.0456 Uiso 1.00 1 calc . . . H(19) H 0.6013 0.5496 0.9405 0.0491 Uiso 1.00 1 calc . . . H(20) H 0.4306 0.4624 0.8575 0.0457 Uiso 1.00 1 calc . . . H(21) H 0.4966 0.3196 0.8341 0.0371 Uiso 1.00 1 calc . . . H(22) H 0.6604 0.1650 0.7316 0.0394 Uiso 1.00 1 calc . . . H(23) H 0.7883 0.2350 0.7290 0.0394 Uiso 1.00 1 calc . . . H(24) H 0.5103 0.1017 0.8812 0.0322 Uiso 1.00 1 calc . . . H(25) H 0.4807 0.1838 0.9330 0.0322 Uiso 1.00 1 calc . . . 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(1) 0.0174(2) 0.0248(2) 0.0181(2) 0.00086(8) 0.0023(1) -0.00068(7) F(1) 0.038(2) 0.073(3) 0.037(2) -0.017(2) 0.007(2) 0.014(2) F(2) 0.056(1) 0.046(1) 0.038(1) 0.012(1) 0.013(1) 0.0091(10) F(3) 0.134(4) 0.103(3) 0.064(2) 0.061(3) -0.019(2) 0.012(2) F(4) 0.152(9) 0.117(7) 0.128(7) -0.053(6) 0.082(7) -0.057(6) F(5) 0.203(5) 0.124(3) 0.048(2) 0.115(4) 0.030(2) 0.021(2) F(6) 0.119(3) 0.045(1) 0.064(2) -0.030(2) 0.061(2) -0.026(1) F(7) 0.083(2) 0.038(1) 0.078(2) -0.005(1) 0.039(2) 0.006(1) F(8) 0.054(2) 0.072(2) 0.037(1) 0.021(1) 0.005(1) 0.006(1) F(9) 0.041(2) 0.174(4) 0.044(2) 0.041(2) -0.008(1) -0.018(2) O(1) 0.030(1) 0.049(1) 0.020(1) 0.001(1) 0.0051(9) 0.000(1) O(2) 0.019(1) 0.034(1) 0.028(1) -0.0007(9) 0.0051(9) -0.0038(10) N 0.023(1) 0.027(1) 0.024(1) 0.004(1) 0.006(1) 0.0044(10) C 0.034(2) 0.043(2) 0.046(2) -0.005(2) 0.003(2) 0.018(2) C(1) 0.018(1) 0.035(2) 0.027(2) 0.004(1) 0.002(1) 0.001(1) C(2) 0.021(1) 0.033(2) 0.030(2) 0.007(1) 0.004(1) -0.003(1) C(3) 0.026(2) 0.027(2) 0.037(2) 0.007(1) -0.002(1) 0.000(1) C(4) 0.022(1) 0.033(2) 0.030(2) 0.004(1) 0.000(1) 0.009(1) C(5) 0.020(1) 0.038(2) 0.021(2) 0.002(1) -0.001(1) 0.001(1) C(6) 0.020(1) 0.030(2) 0.026(1) 0.001(1) -0.002(1) -0.001(1) C(7) 0.024(2) 0.044(2) 0.041(2) -0.004(1) 0.010(1) 0.004(2) C(8) 0.040(2) 0.048(2) 0.036(2) 0.013(2) 0.009(2) -0.009(2) C(9) 0.040(2) 0.031(2) 0.058(3) 0.001(2) -0.004(2) -0.002(2) C(10) 0.038(2) 0.054(2) 0.025(2) 0.003(2) 0.004(1) -0.003(2) C(11) 0.029(2) 0.032(2) 0.035(2) -0.002(1) 0.000(1) -0.008(1) C(12) 0.031(2) 0.028(2) 0.026(2) -0.002(1) 0.009(1) 0.001(1) C(13) 0.046(2) 0.029(2) 0.039(2) -0.007(1) 0.015(2) -0.000(1) C(14) 0.053(2) 0.025(2) 0.047(2) 0.006(2) 0.023(2) 0.007(1) C(15) 0.038(2) 0.036(2) 0.041(2) 0.011(2) 0.013(2) 0.014(2) C(16) 0.029(2) 0.035(2) 0.030(2) 0.005(1) 0.006(1) 0.008(1) B(1) 0.050(3) 0.078(4) 0.030(2) 0.029(3) 0.005(2) 0.013(2) B(2) 0.036(2) 0.032(2) 0.026(2) 0.005(2) 0.009(1) -0.003(1) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 2.0' _computing_publication_material 'teXsan Ver. 2.0' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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) O(1) 2.146(2) . . yes Ru(1) O(2) 2.157(2) . . yes Ru(1) N 2.092(3) . . yes Ru(1) C(1) 2.179(3) . . yes Ru(1) C(2) 2.188(3) . . yes Ru(1) C(3) 2.234(3) . . yes Ru(1) C(4) 2.194(3) . . yes Ru(1) C(5) 2.183(3) . . yes Ru(1) C(6) 2.092(3) . . yes F(1) B(1) 1.506(8) . . yes F(2) B(1) 1.381(5) . . yes F(3) B(1) 1.288(6) . . yes F(4) B(1) 1.66(1) . . yes F(5) B(1) 1.300(6) . . yes F(6) B(2) 1.388(4) . . yes F(7) B(2) 1.383(5) . . yes F(8) B(2) 1.389(5) . . yes F(9) B(2) 1.341(5) . . yes N C(12) 1.359(4) . . yes N C(16) 1.353(4) . . yes C C(4) 1.507(5) . . yes C(1) C(2) 1.430(5) . . yes C(1) C(6) 1.437(5) . . yes C(1) C(7) 1.519(5) . . yes C(2) C(3) 1.425(5) . . yes C(2) C(8) 1.509(5) . . yes C(3) C(4) 1.433(5) . . yes C(3) C(9) 1.508(5) . . yes C(4) C(5) 1.430(5) . . yes C(5) C(6) 1.436(5) . . yes C(5) C(10) 1.491(5) . . yes C(6) C(11) 1.520(5) . . yes C(11) C(12) 1.515(5) . . yes C(12) C(13) 1.381(5) . . yes C(13) C(14) 1.379(6) . . yes C(14) C(15) 1.382(6) . . yes C(15) C(16) 1.382(5) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Ru(1) O(2) 79.42(9) . . . yes O(1) Ru(1) N 83.7(1) . . . yes O(1) Ru(1) C(1) 102.0(1) . . . yes O(1) Ru(1) C(2) 93.8(1) . . . yes O(1) Ru(1) C(3) 111.7(1) . . . yes O(1) Ru(1) C(4) 146.1(1) . . . yes O(1) Ru(1) C(5) 171.4(1) . . . yes O(1) Ru(1) C(6) 132.3(1) . . . yes O(2) Ru(1) N 86.5(1) . . . yes O(2) Ru(1) C(1) 172.8(1) . . . yes O(2) Ru(1) C(2) 135.0(1) . . . yes O(2) Ru(1) C(3) 104.1(1) . . . yes O(2) Ru(1) C(4) 93.2(1) . . . yes O(2) Ru(1) C(5) 108.9(1) . . . yes O(2) Ru(1) C(6) 143.1(1) . . . yes N Ru(1) C(1) 100.6(1) . . . yes N Ru(1) C(2) 137.3(1) . . . yes N Ru(1) C(3) 162.5(1) . . . yes N Ru(1) C(4) 129.3(1) . . . yes N Ru(1) C(5) 94.6(1) . . . yes N Ru(1) C(6) 80.3(1) . . . yes C(1) Ru(1) C(2) 38.2(1) . . . yes C(1) Ru(1) C(3) 68.8(1) . . . yes C(1) Ru(1) C(4) 81.7(1) . . . yes C(1) Ru(1) C(5) 69.9(1) . . . yes C(1) Ru(1) C(6) 39.2(1) . . . yes C(2) Ru(1) C(3) 37.6(1) . . . yes C(2) Ru(1) C(4) 68.1(1) . . . yes C(2) Ru(1) C(5) 81.7(1) . . . yes C(2) Ru(1) C(6) 70.2(1) . . . yes C(3) Ru(1) C(4) 37.7(1) . . . yes C(3) Ru(1) C(5) 68.9(1) . . . yes C(3) Ru(1) C(6) 82.9(1) . . . yes C(4) Ru(1) C(5) 38.1(1) . . . yes C(4) Ru(1) C(6) 70.0(1) . . . yes C(5) Ru(1) C(6) 39.2(1) . . . yes Ru(1) N C(12) 116.7(2) . . . yes Ru(1) N C(16) 123.9(2) . . . yes C(12) N C(16) 119.4(3) . . . yes Ru(1) C(1) C(2) 71.2(2) . . . yes Ru(1) C(1) C(6) 67.1(2) . . . yes Ru(1) C(1) C(7) 132.6(2) . . . yes C(2) C(1) C(6) 118.4(3) . . . yes C(2) C(1) C(7) 121.1(3) . . . yes C(6) C(1) C(7) 120.5(3) . . . yes Ru(1) C(2) C(1) 70.5(2) . . . yes Ru(1) C(2) C(3) 73.0(2) . . . yes Ru(1) C(2) C(8) 126.0(2) . . . yes C(1) C(2) C(3) 121.8(3) . . . yes C(1) C(2) C(8) 119.1(3) . . . yes C(3) C(2) C(8) 118.9(3) . . . yes Ru(1) C(3) C(2) 69.5(2) . . . yes Ru(1) C(3) C(4) 69.6(2) . . . yes Ru(1) C(3) C(9) 134.1(2) . . . yes C(2) C(3) C(4) 118.3(3) . . . yes C(2) C(3) C(9) 121.0(3) . . . yes C(4) C(3) C(9) 120.7(3) . . . yes Ru(1) C(4) C 127.3(2) . . . yes Ru(1) C(4) C(3) 72.7(2) . . . yes Ru(1) C(4) C(5) 70.5(2) . . . yes C C(4) C(3) 118.5(3) . . . yes C C(4) C(5) 119.7(3) . . . yes C(3) C(4) C(5) 121.7(3) . . . yes Ru(1) C(5) C(4) 71.4(2) . . . yes Ru(1) C(5) C(6) 67.0(2) . . . yes Ru(1) C(5) C(10) 132.5(3) . . . yes C(4) C(5) C(6) 118.3(3) . . . yes C(4) C(5) C(10) 122.4(3) . . . yes C(6) C(5) C(10) 119.3(3) . . . yes Ru(1) C(6) C(1) 73.7(2) . . . yes Ru(1) C(6) C(5) 73.8(2) . . . yes Ru(1) C(6) C(11) 114.1(2) . . . yes C(1) C(6) C(5) 121.0(3) . . . yes C(1) C(6) C(11) 119.0(3) . . . yes C(5) C(6) C(11) 118.9(3) . . . yes C(6) C(11) C(12) 110.8(3) . . . yes N C(12) C(11) 117.6(3) . . . yes N C(12) C(13) 120.9(3) . . . yes C(11) C(12) C(13) 121.5(3) . . . yes C(12) C(13) C(14) 119.7(4) . . . yes C(13) C(14) C(15) 119.5(3) . . . yes C(14) C(15) C(16) 119.1(3) . . . yes N C(16) C(15) 121.5(3) . . . yes F(1) B(1) F(2) 102.2(4) . . . yes F(1) B(1) F(3) 95.8(5) . . . yes F(1) B(1) F(4) 161.3(5) . . . yes F(1) B(1) F(5) 95.3(5) . . . yes F(2) B(1) F(3) 116.3(4) . . . yes F(2) B(1) F(4) 95.9(5) . . . yes F(2) B(1) F(5) 114.1(4) . . . yes F(3) B(1) F(4) 80.0(6) . . . yes F(3) B(1) F(5) 124.4(5) . . . yes F(4) B(1) F(5) 73.0(6) . . . yes F(6) B(2) F(7) 107.3(3) . . . yes F(6) B(2) F(8) 108.4(3) . . . yes F(6) B(2) F(9) 112.0(4) . . . yes F(7) B(2) F(8) 108.9(3) . . . yes F(7) B(2) F(9) 111.8(4) . . . yes F(8) B(2) F(9) 108.4(3) . . . yes #------------------------------------------------------------------------------ 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 C(12) C(11) 3.8(4) . . . . yes Ru(1) N C(12) C(13) -178.4(2) . . . . yes Ru(1) N C(16) C(15) 178.4(2) . . . . yes Ru(1) C(1) C(2) C(3) -54.2(3) . . . . yes Ru(1) C(1) C(2) C(8) 121.1(3) . . . . yes Ru(1) C(1) C(6) C(5) 59.0(3) . . . . yes Ru(1) C(1) C(6) C(11) -108.9(3) . . . . yes Ru(1) C(2) C(1) C(6) 49.4(3) . . . . yes Ru(1) C(2) C(1) C(7) -129.1(3) . . . . yes Ru(1) C(2) C(3) C(4) -51.4(3) . . . . yes Ru(1) C(2) C(3) C(9) 130.0(3) . . . . yes Ru(1) C(3) C(2) C(1) 53.1(3) . . . . yes Ru(1) C(3) C(2) C(8) -122.2(3) . . . . yes Ru(1) C(3) C(4) C 123.5(3) . . . . yes Ru(1) C(3) C(4) C(5) -52.8(3) . . . . yes Ru(1) C(4) C(3) C(2) 51.3(3) . . . . yes Ru(1) C(4) C(3) C(9) -130.0(3) . . . . yes Ru(1) C(4) C(5) C(6) -49.4(3) . . . . yes Ru(1) C(4) C(5) C(10) 129.1(3) . . . . yes Ru(1) C(5) C(4) C -122.5(3) . . . . yes Ru(1) C(5) C(4) C(3) 53.8(3) . . . . yes Ru(1) C(5) C(6) C(1) -58.9(3) . . . . yes Ru(1) C(5) C(6) C(11) 109.0(3) . . . . yes Ru(1) C(6) C(1) C(2) -51.3(3) . . . . yes Ru(1) C(6) C(1) C(7) 127.2(3) . . . . yes Ru(1) C(6) C(5) C(4) 51.4(3) . . . . yes Ru(1) C(6) C(5) C(10) -127.1(3) . . . . yes Ru(1) C(6) C(11) C(12) 8.3(4) . . . . yes O(1) Ru(1) N C(12) -134.0(2) . . . . yes O(1) Ru(1) N C(16) 47.4(3) . . . . yes O(1) Ru(1) C(1) C(2) -80.8(2) . . . . yes O(1) Ru(1) C(1) C(6) 145.8(2) . . . . yes O(1) Ru(1) C(1) C(7) 34.7(4) . . . . yes O(1) Ru(1) C(2) C(1) 104.7(2) . . . . yes O(1) Ru(1) C(2) C(3) -121.4(2) . . . . yes O(1) Ru(1) C(2) C(8) -7.7(3) . . . . yes O(1) Ru(1) C(3) C(2) 66.4(2) . . . . yes O(1) Ru(1) C(3) C(4) -160.8(2) . . . . yes O(1) Ru(1) C(3) C(9) -47.3(4) . . . . yes O(1) Ru(1) C(4) C -79.7(4) . . . . yes O(1) Ru(1) C(4) C(3) 33.2(3) . . . . yes O(1) Ru(1) C(4) C(5) 167.2(2) . . . . yes O(1) Ru(1) C(5) C(4) -124.2(7) . . . . yes O(1) Ru(1) C(5) C(6) 9.3(8) . . . . yes O(1) Ru(1) C(5) C(10) 118.6(7) . . . . yes O(1) Ru(1) C(6) C(1) -48.1(2) . . . . yes O(1) Ru(1) C(6) C(5) -178.1(2) . . . . yes O(1) Ru(1) C(6) C(11) 66.9(3) . . . . yes O(2) Ru(1) N C(12) 146.2(2) . . . . yes O(2) Ru(1) N C(16) -32.3(3) . . . . yes O(2) Ru(1) C(1) C(2) 20.4(9) . . . . yes O(2) Ru(1) C(1) C(6) -113.1(8) . . . . yes O(2) Ru(1) C(1) C(7) 135.8(7) . . . . yes O(2) Ru(1) C(2) C(1) -176.5(2) . . . . yes O(2) Ru(1) C(2) C(3) -42.6(3) . . . . yes O(2) Ru(1) C(2) C(8) 71.2(4) . . . . yes O(2) Ru(1) C(3) C(2) 150.5(2) . . . . yes O(2) Ru(1) C(3) C(4) -76.8(2) . . . . yes O(2) Ru(1) C(3) C(9) 36.7(4) . . . . yes O(2) Ru(1) C(4) C -4.0(3) . . . . yes O(2) Ru(1) C(4) C(3) 109.0(2) . . . . yes O(2) Ru(1) C(4) C(5) -117.0(2) . . . . yes O(2) Ru(1) C(5) C(4) 70.1(2) . . . . yes O(2) Ru(1) C(5) C(6) -156.5(2) . . . . yes O(2) Ru(1) C(5) C(10) -47.1(4) . . . . yes O(2) Ru(1) C(6) C(1) 169.0(2) . . . . yes O(2) Ru(1) C(6) C(5) 38.9(3) . . . . yes O(2) Ru(1) C(6) C(11) -76.0(3) . . . . yes N Ru(1) C(1) C(2) -166.5(2) . . . . yes N Ru(1) C(1) C(6) 60.1(2) . . . . yes N Ru(1) C(1) C(7) -51.0(4) . . . . yes N Ru(1) C(2) C(1) 19.9(3) . . . . yes N Ru(1) C(2) C(3) 153.8(2) . . . . yes N Ru(1) C(2) C(8) -92.5(3) . . . . yes N Ru(1) C(3) C(2) -83.6(4) . . . . yes N Ru(1) C(3) C(4) 49.1(5) . . . . yes N Ru(1) C(3) C(9) 162.6(4) . . . . yes N Ru(1) C(4) C 84.2(4) . . . . yes N Ru(1) C(4) C(3) -162.9(2) . . . . yes N Ru(1) C(4) C(5) -28.9(2) . . . . yes N Ru(1) C(5) C(4) 158.0(2) . . . . yes N Ru(1) C(5) C(6) -68.6(2) . . . . yes N Ru(1) C(5) C(10) 40.8(4) . . . . yes N Ru(1) C(6) C(1) -120.2(2) . . . . yes N Ru(1) C(6) C(5) 109.7(2) . . . . yes N Ru(1) C(6) C(11) -5.2(2) . . . . yes N C(12) C(11) C(6) -7.9(4) . . . . yes N C(12) C(13) C(14) -0.4(5) . . . . yes N C(16) C(15) C(14) 0.2(5) . . . . yes C C(4) Ru(1) C(1) -178.9(3) . . . . yes C C(4) Ru(1) C(2) -141.8(4) . . . . yes C C(4) Ru(1) C(3) -112.9(4) . . . . yes C C(4) Ru(1) C(5) 113.1(4) . . . . yes C C(4) Ru(1) C(6) 142.3(4) . . . . yes C C(4) C(3) C(2) 174.9(3) . . . . yes C C(4) C(3) C(9) -6.5(5) . . . . yes C C(4) C(5) C(6) -171.9(3) . . . . yes C C(4) C(5) C(10) 6.5(5) . . . . yes C(1) Ru(1) N C(12) -32.9(2) . . . . yes C(1) Ru(1) N C(16) 148.6(3) . . . . yes C(1) Ru(1) C(2) C(3) 133.9(3) . . . . yes C(1) Ru(1) C(2) C(8) -112.3(4) . . . . yes C(1) Ru(1) C(3) C(2) -28.6(2) . . . . yes C(1) Ru(1) C(3) C(4) 104.2(2) . . . . yes C(1) Ru(1) C(3) C(9) -142.3(4) . . . . yes C(1) Ru(1) C(4) C(3) -66.0(2) . . . . yes C(1) Ru(1) C(4) C(5) 68.0(2) . . . . yes C(1) Ru(1) C(5) C(4) -102.4(2) . . . . yes C(1) Ru(1) C(5) C(6) 31.0(2) . . . . yes C(1) Ru(1) C(5) C(10) 140.4(4) . . . . yes C(1) Ru(1) C(6) C(5) -130.1(3) . . . . yes C(1) Ru(1) C(6) C(11) 115.0(3) . . . . yes C(1) C(2) Ru(1) C(3) -133.9(3) . . . . yes C(1) C(2) Ru(1) C(4) -105.0(2) . . . . yes C(1) C(2) Ru(1) C(5) -67.9(2) . . . . yes C(1) C(2) Ru(1) C(6) -29.2(2) . . . . yes C(1) C(2) C(3) C(4) 1.7(5) . . . . yes C(1) C(2) C(3) C(9) -176.9(3) . . . . yes C(1) C(6) Ru(1) C(2) 28.5(2) . . . . yes C(1) C(6) Ru(1) C(3) 65.0(2) . . . . yes C(1) C(6) Ru(1) C(4) 101.6(2) . . . . yes C(1) C(6) Ru(1) C(5) 130.1(3) . . . . yes C(1) C(6) C(5) C(4) -7.5(5) . . . . yes C(1) C(6) C(5) C(10) 174.0(3) . . . . yes C(1) C(6) C(11) C(12) 92.3(3) . . . . yes C(2) Ru(1) N C(12) -45.3(3) . . . . yes C(2) Ru(1) N C(16) 136.2(3) . . . . yes C(2) Ru(1) C(1) C(6) -133.5(3) . . . . yes C(2) Ru(1) C(1) C(7) 115.4(4) . . . . yes C(2) Ru(1) C(3) C(4) 132.8(3) . . . . yes C(2) Ru(1) C(3) C(9) -113.7(4) . . . . yes C(2) Ru(1) C(4) C(3) -28.8(2) . . . . yes C(2) Ru(1) C(4) C(5) 105.2(2) . . . . yes C(2) Ru(1) C(5) C(4) -64.8(2) . . . . yes C(2) Ru(1) C(5) C(6) 68.7(2) . . . . yes C(2) Ru(1) C(5) C(10) 178.0(4) . . . . yes C(2) Ru(1) C(6) C(5) -101.6(2) . . . . yes C(2) Ru(1) C(6) C(11) 143.5(3) . . . . yes C(2) C(1) Ru(1) C(3) 28.1(2) . . . . yes C(2) C(1) Ru(1) C(4) 64.9(2) . . . . yes C(2) C(1) Ru(1) C(5) 102.5(2) . . . . yes C(2) C(1) Ru(1) C(6) 133.5(3) . . . . yes C(2) C(1) C(6) C(5) 7.7(5) . . . . yes C(2) C(1) C(6) C(11) -160.2(3) . . . . yes C(2) C(3) Ru(1) C(4) -132.8(3) . . . . yes C(2) C(3) Ru(1) C(5) -104.4(2) . . . . yes C(2) C(3) Ru(1) C(6) -66.5(2) . . . . yes C(2) C(3) C(4) C(5) -1.5(5) . . . . yes C(3) Ru(1) N C(12) 18.2(5) . . . . yes C(3) Ru(1) N C(16) -160.4(4) . . . . yes C(3) Ru(1) C(1) C(6) -105.4(2) . . . . yes C(3) Ru(1) C(1) C(7) 143.5(4) . . . . yes C(3) Ru(1) C(2) C(8) 113.8(4) . . . . yes C(3) Ru(1) C(4) C(5) 134.0(3) . . . . yes C(3) Ru(1) C(5) C(4) -28.1(2) . . . . yes C(3) Ru(1) C(5) C(6) 105.3(2) . . . . yes C(3) Ru(1) C(5) C(10) -145.3(4) . . . . yes C(3) Ru(1) C(6) C(5) -65.1(2) . . . . yes C(3) Ru(1) C(6) C(11) 180.0(3) . . . . yes C(3) C(2) Ru(1) C(4) 29.0(2) . . . . yes C(3) C(2) Ru(1) C(5) 66.0(2) . . . . yes C(3) C(2) Ru(1) C(6) 104.7(2) . . . . yes C(3) C(2) C(1) C(6) -4.7(5) . . . . yes C(3) C(2) C(1) C(7) 176.8(3) . . . . yes C(3) C(4) Ru(1) C(5) -134.0(3) . . . . yes C(3) C(4) Ru(1) C(6) -104.8(2) . . . . yes C(3) C(4) C(5) C(6) 4.4(5) . . . . yes C(3) C(4) C(5) C(10) -177.1(3) . . . . yes C(4) Ru(1) N C(12) 54.9(3) . . . . yes C(4) Ru(1) N C(16) -123.6(3) . . . . yes C(4) Ru(1) C(1) C(6) -68.5(2) . . . . yes C(4) Ru(1) C(1) C(7) -179.6(4) . . . . yes C(4) Ru(1) C(2) C(8) 142.7(4) . . . . yes C(4) Ru(1) C(3) C(9) 113.5(4) . . . . yes C(4) Ru(1) C(5) C(6) 133.4(3) . . . . yes C(4) Ru(1) C(5) C(10) -117.2(4) . . . . yes C(4) Ru(1) C(6) C(5) -28.5(2) . . . . yes C(4) Ru(1) C(6) C(11) -143.4(3) . . . . yes C(4) C(3) Ru(1) C(5) 28.4(2) . . . . yes C(4) C(3) Ru(1) C(6) 66.3(2) . . . . yes C(4) C(3) C(2) C(8) -173.6(3) . . . . yes C(4) C(5) Ru(1) C(6) -133.4(3) . . . . yes C(4) C(5) C(6) C(11) 160.4(3) . . . . yes C(5) Ru(1) N C(12) 37.5(2) . . . . yes C(5) Ru(1) N C(16) -141.0(3) . . . . yes C(5) Ru(1) C(1) C(6) -31.0(2) . . . . yes C(5) Ru(1) C(1) C(7) -142.1(4) . . . . yes C(5) Ru(1) C(2) C(8) 179.7(3) . . . . yes C(5) Ru(1) C(3) C(9) 141.9(4) . . . . yes C(5) Ru(1) C(6) C(11) -114.9(3) . . . . yes C(5) C(4) Ru(1) C(6) 29.2(2) . . . . yes C(5) C(4) C(3) C(9) 177.1(3) . . . . yes C(5) C(6) C(1) C(7) -173.8(3) . . . . yes C(5) C(6) C(11) C(12) -75.9(4) . . . . yes C(6) Ru(1) N C(12) 0.9(2) . . . . yes C(6) Ru(1) N C(16) -177.6(3) . . . . yes C(6) Ru(1) C(1) C(7) -111.1(4) . . . . yes C(6) Ru(1) C(2) C(8) -141.5(4) . . . . yes C(6) Ru(1) C(3) C(9) 179.8(4) . . . . yes C(6) Ru(1) C(5) C(10) 109.4(4) . . . . yes C(6) C(1) C(2) C(8) 170.6(3) . . . . yes C(6) C(11) C(12) C(13) 174.3(3) . . . . yes C(7) C(1) C(2) C(8) -7.9(5) . . . . yes C(7) C(1) C(6) C(11) 18.3(4) . . . . yes C(8) C(2) C(3) C(9) 7.8(5) . . . . yes C(10) C(5) C(6) C(11) -18.1(5) . . . . yes C(11) C(12) N C(16) -177.6(3) . . . . yes C(11) C(12) C(13) C(14) 177.3(3) . . . . yes C(12) N C(16) C(15) -0.1(5) . . . . yes C(12) C(13) C(14) C(15) 0.6(5) . . . . yes C(13) C(12) N C(16) 0.2(5) . . . . yes C(13) C(14) C(15) C(16) -0.5(5) . . . . yes C(13) C(14) C(15) C(16) -0.5(5) . . . . 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 F(1) C(12) 3.087(5) . . ? F(1) C(13) 3.204(6) . . ? F(1) F(8) 3.318(6) . 4_554 ? F(1) N 3.345(5) . . ? F(1) C(9) 3.369(6) . 2_656 ? F(1) C(7) 3.464(7) . . ? F(1) C(14) 3.551(6) . . ? F(2) O(2) 2.658(3) . 2_656 ? F(2) C 3.312(4) . 4_554 ? F(3) C(13) 3.355(5) . 3_767 ? F(3) C(7) 3.371(6) . . ? F(3) C(15) 3.419(6) . 1_655 ? F(4) C(10) 3.226(10) . 3_767 ? F(4) C(8) 3.24(1) . 2_756 ? F(4) O(2) 3.52(1) . 2_656 ? F(4) C(11) 3.526(9) . 3_767 ? F(5) O(1) 2.640(4) . 2_656 ? F(5) O(2) 3.355(4) . 2_656 ? F(5) F(9) 3.381(5) . 3_667 ? F(5) C(13) 3.598(6) . . ? F(6) O(2) 2.646(3) . . ? F(6) C 3.408(5) . 3_657 ? F(6) C(9) 3.453(5) . 3_657 ? F(6) C 3.533(6) . . ? F(7) N 3.145(4) . . ? F(7) C(16) 3.147(4) . . ? F(7) C(10) 3.281(6) . . ? F(7) O(2) 3.411(4) . . ? F(7) C(14) 3.413(4) . 3_667 ? F(7) C(12) 3.471(4) . . ? F(7) C(15) 3.494(5) . . ? F(8) O(1) 2.749(4) . 4_455 ? F(8) C(7) 3.350(5) . 4_455 ? F(8) C(8) 3.533(5) . 4_455 ? F(9) C(11) 2.851(5) . 1_455 ? F(9) C(6) 2.862(4) . 1_455 ? F(9) O(1) 2.953(4) . 4_455 ? F(9) C(1) 3.466(5) . 1_455 ? F(9) C(5) 3.477(5) . 1_455 ? O(1) B(2) 3.416(4) . 4_554 ? O(2) B(1) 3.509(5) . 2_646 ? C(8) C(15) 3.482(5) . 2_646 ? C(14) C(14) 3.226(7) . 3_667 ? C(14) C(15) 3.522(5) . 3_667 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # Attachment '3.cif' data__090928NiRuBzpy _database_code_depnum_ccdc_archive 'CCDC 749760' _audit_creation_date 'Thu Oct 1 02:41:41 2009' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C26 H41 B2 F8 N3 Ni Ru S2 ' _chemical_formula_moiety ? _chemical_formula_weight 793.13 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 36.4619(61) _cell_length_b 7.8365(11) _cell_length_c 21.6651(36) _cell_angle_alpha 90 _cell_angle_beta 101.6262(21) _cell_angle_gamma 90 _cell_volume 6063.4(17) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9314 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description Platelet _exptl_crystal_colour Orange _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3232.00 _exptl_absorpt_coefficient_mu 1.331 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Higashi, 1999)' _exptl_absorpt_correction_T_min 0.814 _exptl_absorpt_correction_T_max 0.988 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Saturn CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.57 _diffrn_reflns_number 37394 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9966 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9966 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_ambient_temperature 123.15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6935 _reflns_number_gt 5463 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0733 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6935 _refine_ls_number_parameters 388 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.02900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0022 _refine_diff_density_max 0.98 _refine_diff_density_min -0.69 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ni Ni 0.339 1.112 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.638206(5) 0.14320(3) 0.295034(9) 0.01292(5) Uani 1.00 1 d . . . Ni(1) Ni 0.615220(8) 0.11713(4) 0.14378(1) 0.01382(8) Uani 1.00 1 d . . . S(1) S 0.66672(2) 0.05119(8) 0.20896(3) 0.0160(1) Uani 1.00 1 d . . . S(2) S 0.61526(2) 0.33264(8) 0.20742(3) 0.0152(1) Uani 1.00 1 d . . . F(1) F 0.45090(5) -0.2549(3) 0.09588(9) 0.0426(6) Uani 1.00 1 d . . . F(2) F 0.48785(5) -0.4338(2) 0.16330(9) 0.0379(5) Uani 1.00 1 d . . . F(3) F 0.50750(7) -0.1663(3) 0.1471(1) 0.0621(7) Uani 1.00 1 d . . . F(4) F 0.50364(6) -0.3610(3) 0.06966(10) 0.0546(7) Uani 1.00 1 d . . . F(5) F 0.65879(5) 0.4766(3) 0.03816(10) 0.0470(6) Uani 1.00 1 d . . . F(6) F 0.69993(8) 0.4097(4) 0.12762(10) 0.0766(9) Uani 1.00 1 d . . . F(7) F 0.71440(6) 0.6076(3) 0.0627(1) 0.0672(8) Uani 1.00 1 d . . . F(8) F 0.71274(6) 0.3336(3) 0.0354(1) 0.0697(8) Uani 1.00 1 d . . . N(1) N 0.68508(5) 0.3198(3) 0.31456(9) 0.0142(5) Uani 1.00 1 d . . . N(2) N 0.62165(6) -0.0903(3) 0.09523(10) 0.0172(5) Uani 1.00 1 d . . . N(3) N 0.56813(6) 0.2038(3) 0.09264(10) 0.0166(5) Uani 1.00 1 d . . . C(1) C 0.66026(7) -0.0044(3) 0.3812(1) 0.0198(7) Uani 1.00 1 d . . . C(2) C 0.63518(8) -0.1126(3) 0.3408(1) 0.0215(7) Uani 1.00 1 d . . . C(3) C 0.59811(8) -0.0580(3) 0.3125(1) 0.0215(7) Uani 1.00 1 d . . . C(4) C 0.58539(7) 0.1021(4) 0.3309(1) 0.0207(7) Uani 1.00 1 d . . . C(5) C 0.60944(7) 0.2135(3) 0.3731(1) 0.0185(6) Uani 1.00 1 d . . . C(6) C 0.64773(7) 0.1635(3) 0.3943(1) 0.0181(6) Uani 1.00 1 d . . . C(7) C 0.69976(8) -0.0610(4) 0.4084(2) 0.0359(9) Uani 1.00 1 d . . . C(8) C 0.6479(1) -0.2903(4) 0.3284(2) 0.044(1) Uani 1.00 1 d . . . C(9) C 0.57157(9) -0.1719(4) 0.2685(1) 0.0353(9) Uani 1.00 1 d . . . C(10) C 0.54495(8) 0.1528(5) 0.3084(1) 0.0326(8) Uani 1.00 1 d . . . C(11) C 0.59414(9) 0.3787(4) 0.3938(1) 0.0289(8) Uani 1.00 1 d . . . C(12) C 0.67697(8) 0.2913(4) 0.4237(1) 0.0251(7) Uani 1.00 1 d . . . C(13) C 0.69805(7) 0.3602(3) 0.3758(1) 0.0168(6) Uani 1.00 1 d . . . C(14) C 0.72858(7) 0.4684(4) 0.3943(1) 0.0218(7) Uani 1.00 1 d . . . C(15) C 0.74614(7) 0.5394(3) 0.3496(1) 0.0218(7) Uani 1.00 1 d . . . C(16) C 0.73274(7) 0.4988(3) 0.2869(1) 0.0194(7) Uani 1.00 1 d . . . C(17) C 0.70259(7) 0.3894(3) 0.2710(1) 0.0172(6) Uani 1.00 1 d . . . C(18) C 0.67088(8) -0.1723(4) 0.1879(1) 0.0221(7) Uani 1.00 1 d . . . C(19) C 0.63614(8) -0.2279(3) 0.1420(1) 0.0208(7) Uani 1.00 1 d . . . C(20) C 0.65027(8) -0.0498(4) 0.0567(1) 0.0233(7) Uani 1.00 1 d . . . C(21) C 0.58794(8) -0.1616(4) 0.0528(1) 0.0253(7) Uani 1.00 1 d . . . C(22) C 0.56443(8) -0.0302(4) 0.0113(1) 0.0262(7) Uani 1.00 1 d . . . C(23) C 0.54353(7) 0.0845(4) 0.0486(1) 0.0217(7) Uani 1.00 1 d . . . C(24) C 0.57751(8) 0.3514(4) 0.0548(1) 0.0228(7) Uani 1.00 1 d . . . C(25) C 0.54500(7) 0.2643(3) 0.1383(1) 0.0201(7) Uani 1.00 1 d . . . C(26) C 0.56595(7) 0.3930(3) 0.1846(1) 0.0197(6) Uani 1.00 1 d . . . B(1) B 0.48731(9) -0.3071(5) 0.1184(2) 0.0268(8) Uani 1.00 1 d . . . B(2) B 0.69655(10) 0.4538(5) 0.0660(2) 0.0294(9) Uani 1.00 1 d . . . H(1) H 0.7000 -0.1312 0.4442 0.0439 Uiso 1.00 1 calc . . . H(2) H 0.7150 0.0383 0.4219 0.0439 Uiso 1.00 1 calc . . . H(3) H 0.7099 -0.1200 0.3780 0.0439 Uiso 1.00 1 calc . . . H(4) H 0.6471 -0.3624 0.3640 0.0532 Uiso 1.00 1 calc . . . H(5) H 0.6725 -0.2888 0.3210 0.0532 Uiso 1.00 1 calc . . . H(6) H 0.6314 -0.3385 0.2925 0.0532 Uiso 1.00 1 calc . . . H(7) H 0.5489 -0.1852 0.2840 0.0430 Uiso 1.00 1 calc . . . H(8) H 0.5826 -0.2813 0.2663 0.0430 Uiso 1.00 1 calc . . . H(9) H 0.5659 -0.1225 0.2279 0.0430 Uiso 1.00 1 calc . . . H(10) H 0.5294 0.0895 0.3306 0.0419 Uiso 1.00 1 calc . . . H(11) H 0.5374 0.1326 0.2647 0.0419 Uiso 1.00 1 calc . . . H(12) H 0.5420 0.2720 0.3165 0.0419 Uiso 1.00 1 calc . . . H(13) H 0.5737 0.3574 0.4134 0.0363 Uiso 1.00 1 calc . . . H(14) H 0.5865 0.4524 0.3585 0.0363 Uiso 1.00 1 calc . . . H(15) H 0.6135 0.4355 0.4234 0.0363 Uiso 1.00 1 calc . . . H(16) H 0.6944 0.2376 0.4573 0.0312 Uiso 1.00 1 calc . . . H(17) H 0.6653 0.3837 0.4413 0.0312 Uiso 1.00 1 calc . . . H(18) H 0.7371 0.4950 0.4381 0.0267 Uiso 1.00 1 calc . . . H(19) H 0.7669 0.6147 0.3617 0.0266 Uiso 1.00 1 calc . . . H(20) H 0.7443 0.5460 0.2544 0.0234 Uiso 1.00 1 calc . . . H(21) H 0.6940 0.3592 0.2274 0.0208 Uiso 1.00 1 calc . . . H(22) H 0.6740 -0.2425 0.2250 0.0267 Uiso 1.00 1 calc . . . H(23) H 0.6923 -0.1882 0.1692 0.0267 Uiso 1.00 1 calc . . . H(24) H 0.6172 -0.2559 0.1648 0.0255 Uiso 1.00 1 calc . . . H(25) H 0.6417 -0.3261 0.1197 0.0255 Uiso 1.00 1 calc . . . H(26) H 0.6717 0.0031 0.0828 0.0292 Uiso 1.00 1 calc . . . H(27) H 0.6581 -0.1504 0.0389 0.0292 Uiso 1.00 1 calc . . . H(28) H 0.6400 0.0280 0.0239 0.0292 Uiso 1.00 1 calc . . . H(29) H 0.5725 -0.2150 0.0781 0.0309 Uiso 1.00 1 calc . . . H(30) H 0.5957 -0.2465 0.0266 0.0309 Uiso 1.00 1 calc . . . H(31) H 0.5472 -0.0850 -0.0212 0.0322 Uiso 1.00 1 calc . . . H(32) H 0.5809 0.0401 -0.0077 0.0322 Uiso 1.00 1 calc . . . H(33) H 0.5302 0.0142 0.0724 0.0268 Uiso 1.00 1 calc . . . H(34) H 0.5258 0.1509 0.0196 0.0268 Uiso 1.00 1 calc . . . H(35) H 0.5557 0.4178 0.0397 0.0278 Uiso 1.00 1 calc . . . H(36) H 0.5873 0.3118 0.0198 0.0278 Uiso 1.00 1 calc . . . H(37) H 0.5959 0.4221 0.0805 0.0278 Uiso 1.00 1 calc . . . H(38) H 0.5385 0.1688 0.1615 0.0243 Uiso 1.00 1 calc . . . H(39) H 0.5224 0.3152 0.1157 0.0243 Uiso 1.00 1 calc . . . H(40) H 0.5551 0.3984 0.2209 0.0244 Uiso 1.00 1 calc . . . H(41) H 0.5641 0.5030 0.1650 0.0244 Uiso 1.00 1 calc . . . 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(1) 0.01204(10) 0.0133(1) 0.0135(1) 0.00021(8) 0.00291(7) -0.00020(8) Ni(1) 0.0132(2) 0.0143(2) 0.0135(2) 0.0003(1) 0.0015(1) -0.0014(1) S(1) 0.0152(3) 0.0169(3) 0.0156(3) 0.0029(2) 0.0023(2) -0.0019(2) S(2) 0.0149(3) 0.0138(3) 0.0159(3) 0.0011(2) 0.0010(2) -0.0011(2) F(1) 0.0346(10) 0.057(1) 0.033(1) 0.0209(10) 0.0004(8) 0.0074(9) F(2) 0.0331(10) 0.032(1) 0.050(1) 0.0081(8) 0.0107(9) 0.0156(9) F(3) 0.073(2) 0.057(1) 0.052(1) -0.036(1) 0.003(1) 0.001(1) F(4) 0.057(1) 0.070(2) 0.041(1) 0.029(1) 0.019(1) 0.004(1) F(5) 0.0265(10) 0.059(1) 0.056(1) 0.0005(9) 0.0094(9) 0.018(1) F(6) 0.096(2) 0.109(2) 0.032(1) 0.040(2) 0.031(1) 0.035(1) F(7) 0.052(1) 0.050(1) 0.084(2) -0.009(1) -0.025(1) 0.030(1) F(8) 0.050(1) 0.090(2) 0.068(2) 0.014(1) 0.010(1) -0.047(1) N(1) 0.0126(10) 0.016(1) 0.015(1) 0.0011(8) 0.0037(8) 0.0005(8) N(2) 0.019(1) 0.015(1) 0.017(1) -0.0016(9) 0.0025(9) -0.0022(9) N(3) 0.016(1) 0.015(1) 0.017(1) -0.0017(8) -0.0011(8) -0.0009(9) C(1) 0.018(1) 0.022(1) 0.021(1) 0.003(1) 0.006(1) 0.011(1) C(2) 0.027(1) 0.013(1) 0.030(1) -0.001(1) 0.017(1) 0.005(1) C(3) 0.025(1) 0.021(1) 0.022(1) -0.010(1) 0.011(1) -0.001(1) C(4) 0.017(1) 0.030(2) 0.018(1) -0.000(1) 0.010(1) 0.004(1) C(5) 0.022(1) 0.020(1) 0.016(1) 0.003(1) 0.009(1) 0.004(1) C(6) 0.022(1) 0.023(1) 0.009(1) -0.004(1) 0.0041(10) 0.0032(10) C(7) 0.023(1) 0.041(2) 0.044(2) 0.007(1) 0.005(1) 0.018(2) C(8) 0.058(2) 0.019(2) 0.066(2) 0.004(2) 0.041(2) 0.005(2) C(9) 0.038(2) 0.037(2) 0.033(2) -0.020(1) 0.014(1) -0.011(1) C(10) 0.016(1) 0.054(2) 0.029(2) 0.003(1) 0.007(1) 0.004(1) C(11) 0.038(2) 0.025(2) 0.027(2) 0.007(1) 0.015(1) 0.002(1) C(12) 0.028(1) 0.033(2) 0.014(1) -0.008(1) 0.004(1) -0.002(1) C(13) 0.019(1) 0.016(1) 0.016(1) 0.001(1) 0.0017(10) -0.001(1) C(14) 0.022(1) 0.020(1) 0.021(1) -0.000(1) -0.001(1) -0.003(1) C(15) 0.015(1) 0.019(1) 0.030(1) -0.001(1) 0.001(1) -0.001(1) C(16) 0.015(1) 0.020(1) 0.025(1) 0.000(1) 0.007(1) 0.003(1) C(17) 0.017(1) 0.018(1) 0.017(1) 0.0012(10) 0.0039(10) -0.0003(10) C(18) 0.026(1) 0.021(1) 0.019(1) 0.007(1) 0.004(1) -0.001(1) C(19) 0.025(1) 0.016(1) 0.022(1) 0.001(1) 0.007(1) -0.001(1) C(20) 0.024(1) 0.030(2) 0.018(1) -0.000(1) 0.007(1) -0.001(1) C(21) 0.025(1) 0.021(1) 0.028(1) -0.005(1) 0.001(1) -0.007(1) C(22) 0.022(1) 0.030(2) 0.023(1) -0.003(1) -0.004(1) -0.008(1) C(23) 0.016(1) 0.023(1) 0.023(1) -0.004(1) -0.003(1) -0.004(1) C(24) 0.024(1) 0.024(1) 0.018(1) -0.001(1) -0.003(1) 0.006(1) C(25) 0.014(1) 0.021(1) 0.024(1) 0.001(1) 0.002(1) -0.001(1) C(26) 0.016(1) 0.019(1) 0.022(1) 0.005(1) 0.001(1) -0.001(1) B(1) 0.024(2) 0.030(2) 0.025(2) 0.004(1) 0.001(1) 0.004(1) B(2) 0.029(2) 0.037(2) 0.024(2) 0.011(2) 0.009(1) 0.009(1) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 2.0' _computing_publication_material 'teXsan Ver. 2.0' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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) S(1) 2.4206(6) . . yes Ru(1) S(2) 2.4222(6) . . yes Ru(1) N(1) 2.173(2) . . yes Ru(1) C(1) 2.205(3) . . yes Ru(1) C(2) 2.249(3) . . yes Ru(1) C(3) 2.234(3) . . yes Ru(1) C(4) 2.240(2) . . yes Ru(1) C(5) 2.232(2) . . yes Ru(1) C(6) 2.114(2) . . yes Ni(1) S(1) 2.1721(7) . . yes Ni(1) S(2) 2.1799(7) . . yes Ni(1) N(2) 1.976(2) . . yes Ni(1) N(3) 1.967(2) . . yes S(1) C(18) 1.824(3) . . yes S(2) C(26) 1.828(3) . . yes F(1) B(1) 1.381(4) . . yes F(2) B(1) 1.388(4) . . yes F(3) B(1) 1.401(4) . . yes F(4) B(1) 1.379(4) . . yes F(5) B(2) 1.399(4) . . yes F(6) B(2) 1.361(4) . . yes F(7) B(2) 1.378(4) . . yes F(8) B(2) 1.353(4) . . yes N(1) C(13) 1.353(3) . . yes N(1) C(17) 1.356(3) . . yes N(2) C(19) 1.501(3) . . yes N(2) C(20) 1.496(3) . . yes N(2) C(21) 1.488(3) . . yes N(3) C(23) 1.498(3) . . yes N(3) C(24) 1.497(3) . . yes N(3) C(25) 1.500(3) . . yes C(1) C(2) 1.414(4) . . yes C(1) C(6) 1.440(4) . . yes C(1) C(7) 1.509(4) . . yes C(2) C(3) 1.432(4) . . yes C(2) C(8) 1.508(4) . . yes C(3) C(4) 1.422(4) . . yes C(3) C(9) 1.507(4) . . yes C(4) C(5) 1.430(4) . . yes C(4) C(10) 1.510(4) . . yes C(5) C(6) 1.434(4) . . yes C(5) C(11) 1.513(4) . . yes C(6) C(12) 1.508(4) . . yes C(12) C(13) 1.511(4) . . yes C(13) C(14) 1.393(4) . . yes C(14) C(15) 1.382(4) . . yes C(15) C(16) 1.384(4) . . yes C(16) C(17) 1.382(4) . . yes C(18) C(19) 1.508(4) . . yes C(21) C(22) 1.513(4) . . yes C(22) C(23) 1.513(4) . . yes C(25) C(26) 1.516(4) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ru(1) S(2) 73.32(2) . . . yes S(1) Ru(1) N(1) 84.06(5) . . . yes S(1) Ru(1) C(1) 110.84(7) . . . yes S(1) Ru(1) C(2) 98.10(7) . . . yes S(1) Ru(1) C(3) 108.53(7) . . . yes S(1) Ru(1) C(4) 139.19(7) . . . yes S(1) Ru(1) C(5) 176.29(7) . . . yes S(1) Ru(1) C(6) 142.94(7) . . . yes S(2) Ru(1) N(1) 84.04(6) . . . yes S(2) Ru(1) C(1) 173.82(8) . . . yes S(2) Ru(1) C(2) 148.42(8) . . . yes S(2) Ru(1) C(3) 115.54(8) . . . yes S(2) Ru(1) C(4) 100.05(7) . . . yes S(2) Ru(1) C(5) 107.57(7) . . . yes S(2) Ru(1) C(6) 135.31(8) . . . yes N(1) Ru(1) C(1) 91.77(9) . . . yes N(1) Ru(1) C(2) 126.03(9) . . . yes N(1) Ru(1) C(3) 158.78(9) . . . yes N(1) Ru(1) C(4) 136.18(9) . . . yes N(1) Ru(1) C(5) 99.59(9) . . . yes N(1) Ru(1) C(6) 78.03(9) . . . yes C(1) Ru(1) C(2) 37.0(1) . . . yes C(1) Ru(1) C(3) 68.0(1) . . . yes C(1) Ru(1) C(4) 79.83(9) . . . yes C(1) Ru(1) C(5) 68.58(9) . . . yes C(1) Ru(1) C(6) 38.9(1) . . . yes C(2) Ru(1) C(3) 37.3(1) . . . yes C(2) Ru(1) C(4) 66.23(10) . . . yes C(2) Ru(1) C(5) 79.26(9) . . . yes C(2) Ru(1) C(6) 68.4(1) . . . yes C(3) Ru(1) C(4) 37.06(10) . . . yes C(3) Ru(1) C(5) 67.80(10) . . . yes C(3) Ru(1) C(6) 81.93(10) . . . yes C(4) Ru(1) C(5) 37.31(10) . . . yes C(4) Ru(1) C(6) 68.58(10) . . . yes C(5) Ru(1) C(6) 38.40(10) . . . yes S(1) Ni(1) S(2) 83.27(3) . . . yes S(1) Ni(1) N(2) 88.32(7) . . . yes S(1) Ni(1) N(3) 172.00(7) . . . yes S(2) Ni(1) N(2) 171.55(7) . . . yes S(2) Ni(1) N(3) 88.73(6) . . . yes N(2) Ni(1) N(3) 99.67(9) . . . yes Ru(1) S(1) Ni(1) 88.90(2) . . . yes Ru(1) S(1) C(18) 123.33(9) . . . yes Ni(1) S(1) C(18) 99.80(9) . . . yes Ru(1) S(2) Ni(1) 88.67(2) . . . yes Ru(1) S(2) C(26) 122.39(9) . . . yes Ni(1) S(2) C(26) 98.88(9) . . . yes Ru(1) N(1) C(13) 116.4(2) . . . yes Ru(1) N(1) C(17) 125.7(2) . . . yes C(13) N(1) C(17) 117.9(2) . . . yes Ni(1) N(2) C(19) 107.2(2) . . . yes Ni(1) N(2) C(20) 107.1(2) . . . yes Ni(1) N(2) C(21) 117.8(2) . . . yes C(19) N(2) C(20) 109.8(2) . . . yes C(19) N(2) C(21) 106.4(2) . . . yes C(20) N(2) C(21) 108.5(2) . . . yes Ni(1) N(3) C(23) 119.1(2) . . . yes Ni(1) N(3) C(24) 107.8(2) . . . yes Ni(1) N(3) C(25) 106.3(1) . . . yes C(23) N(3) C(24) 107.9(2) . . . yes C(23) N(3) C(25) 105.9(2) . . . yes C(24) N(3) C(25) 109.8(2) . . . yes Ru(1) C(1) C(2) 73.2(2) . . . yes Ru(1) C(1) C(6) 67.2(1) . . . yes Ru(1) C(1) C(7) 130.0(2) . . . yes C(2) C(1) C(6) 118.6(2) . . . yes C(2) C(1) C(7) 120.9(3) . . . yes C(6) C(1) C(7) 120.5(3) . . . yes Ru(1) C(2) C(1) 69.8(1) . . . yes Ru(1) C(2) C(3) 70.8(1) . . . yes Ru(1) C(2) C(8) 134.5(2) . . . yes C(1) C(2) C(3) 121.5(2) . . . yes C(1) C(2) C(8) 118.8(3) . . . yes C(3) C(2) C(8) 119.8(3) . . . yes Ru(1) C(3) C(2) 71.9(1) . . . yes Ru(1) C(3) C(4) 71.7(1) . . . yes Ru(1) C(3) C(9) 132.0(2) . . . yes C(2) C(3) C(4) 118.5(2) . . . yes C(2) C(3) C(9) 121.6(3) . . . yes C(4) C(3) C(9) 119.7(3) . . . yes Ru(1) C(4) C(3) 71.2(1) . . . yes Ru(1) C(4) C(5) 71.0(1) . . . yes Ru(1) C(4) C(10) 134.6(2) . . . yes C(3) C(4) C(5) 121.7(2) . . . yes C(3) C(4) C(10) 119.6(3) . . . yes C(5) C(4) C(10) 118.6(2) . . . yes Ru(1) C(5) C(4) 71.7(1) . . . yes Ru(1) C(5) C(6) 66.4(1) . . . yes Ru(1) C(5) C(11) 133.9(2) . . . yes C(4) C(5) C(6) 118.0(2) . . . yes C(4) C(5) C(11) 119.8(2) . . . yes C(6) C(5) C(11) 122.2(2) . . . yes Ru(1) C(6) C(1) 74.0(1) . . . yes Ru(1) C(6) C(5) 75.2(1) . . . yes Ru(1) C(6) C(12) 115.9(2) . . . yes C(1) C(6) C(5) 120.9(2) . . . yes C(1) C(6) C(12) 117.7(2) . . . yes C(5) C(6) C(12) 120.9(2) . . . yes C(6) C(12) C(13) 111.2(2) . . . yes N(1) C(13) C(12) 117.7(2) . . . yes N(1) C(13) C(14) 121.7(2) . . . yes C(12) C(13) C(14) 120.5(2) . . . yes C(13) C(14) C(15) 120.0(2) . . . yes C(14) C(15) C(16) 118.2(2) . . . yes C(15) C(16) C(17) 119.6(2) . . . yes N(1) C(17) C(16) 122.6(2) . . . yes S(1) C(18) C(19) 110.0(2) . . . yes N(2) C(19) C(18) 111.8(2) . . . yes N(2) C(21) C(22) 114.2(2) . . . yes C(21) C(22) C(23) 111.9(2) . . . yes N(3) C(23) C(22) 114.2(2) . . . yes N(3) C(25) C(26) 111.8(2) . . . yes S(2) C(26) C(25) 110.1(2) . . . yes F(1) B(1) F(2) 109.7(2) . . . yes F(1) B(1) F(3) 107.8(3) . . . yes F(1) B(1) F(4) 110.7(3) . . . yes F(2) B(1) F(3) 108.6(3) . . . yes F(2) B(1) F(4) 111.7(3) . . . yes F(3) B(1) F(4) 108.2(3) . . . yes F(5) B(2) F(6) 110.0(3) . . . yes F(5) B(2) F(7) 107.5(3) . . . yes F(5) B(2) F(8) 111.5(3) . . . yes F(6) B(2) F(7) 108.8(3) . . . yes F(6) B(2) F(8) 110.0(3) . . . yes F(7) B(2) F(8) 109.0(3) . . . yes #------------------------------------------------------------------------------ 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) S(1) Ni(1) S(2) 38.73(2) . . . . yes Ru(1) S(1) Ni(1) N(2) -140.41(6) . . . . yes Ru(1) S(1) Ni(1) N(3) 36.7(5) . . . . yes Ru(1) S(1) C(18) C(19) 88.0(2) . . . . yes Ru(1) S(2) Ni(1) S(1) -38.71(2) . . . . yes Ru(1) S(2) Ni(1) N(2) -32.9(4) . . . . yes Ru(1) S(2) Ni(1) N(3) 141.02(6) . . . . yes Ru(1) S(2) C(26) C(25) -88.2(2) . . . . yes Ru(1) N(1) C(13) C(12) -4.9(3) . . . . yes Ru(1) N(1) C(13) C(14) 178.3(2) . . . . yes Ru(1) N(1) C(17) C(16) -178.8(2) . . . . yes Ru(1) C(1) C(2) C(3) -50.5(2) . . . . yes Ru(1) C(1) C(2) C(8) 130.5(2) . . . . yes Ru(1) C(1) C(6) C(5) 61.2(2) . . . . yes Ru(1) C(1) C(6) C(12) -111.3(2) . . . . yes Ru(1) C(2) C(1) C(6) 51.2(2) . . . . yes Ru(1) C(2) C(1) C(7) -126.9(2) . . . . yes Ru(1) C(2) C(3) C(4) -56.4(2) . . . . yes Ru(1) C(2) C(3) C(9) 128.8(2) . . . . yes Ru(1) C(3) C(2) C(1) 50.1(2) . . . . yes Ru(1) C(3) C(2) C(8) -131.0(2) . . . . yes Ru(1) C(3) C(4) C(5) -52.2(2) . . . . yes Ru(1) C(3) C(4) C(10) 131.3(2) . . . . yes Ru(1) C(4) C(3) C(2) 56.6(2) . . . . yes Ru(1) C(4) C(3) C(9) -128.5(2) . . . . yes Ru(1) C(4) C(5) C(6) -49.1(2) . . . . yes Ru(1) C(4) C(5) C(11) 130.7(2) . . . . yes Ru(1) C(5) C(4) C(3) 52.3(2) . . . . yes Ru(1) C(5) C(4) C(10) -131.2(2) . . . . yes Ru(1) C(5) C(6) C(1) -60.6(2) . . . . yes Ru(1) C(5) C(6) C(12) 111.7(2) . . . . yes Ru(1) C(6) C(1) C(2) -54.0(2) . . . . yes Ru(1) C(6) C(1) C(7) 124.1(2) . . . . yes Ru(1) C(6) C(5) C(4) 51.5(2) . . . . yes Ru(1) C(6) C(5) C(11) -128.3(2) . . . . yes Ru(1) C(6) C(12) C(13) -9.0(3) . . . . yes Ni(1) S(1) Ru(1) S(2) -35.72(2) . . . . yes Ni(1) S(1) Ru(1) N(1) -121.26(6) . . . . yes Ni(1) S(1) Ru(1) C(1) 149.11(8) . . . . yes Ni(1) S(1) Ru(1) C(2) 113.11(8) . . . . yes Ni(1) S(1) Ru(1) C(3) 76.26(8) . . . . yes Ni(1) S(1) Ru(1) C(4) 50.4(1) . . . . yes Ni(1) S(1) Ru(1) C(5) 68(1) . . . . yes Ni(1) S(1) Ru(1) C(6) 177.7(1) . . . . yes Ni(1) S(1) C(18) C(19) -7.2(2) . . . . yes Ni(1) S(2) Ru(1) S(1) 35.57(2) . . . . yes Ni(1) S(2) Ru(1) N(1) 121.14(5) . . . . yes Ni(1) S(2) Ru(1) C(1) 168.7(6) . . . . yes Ni(1) S(2) Ru(1) C(2) -42.5(1) . . . . yes Ni(1) S(2) Ru(1) C(3) -67.40(8) . . . . yes Ni(1) S(2) Ru(1) C(4) -102.96(7) . . . . yes Ni(1) S(2) Ru(1) C(5) -140.66(7) . . . . yes Ni(1) S(2) Ru(1) C(6) -172.57(10) . . . . yes Ni(1) S(2) C(26) C(25) 5.9(2) . . . . yes Ni(1) N(2) C(19) C(18) -53.8(2) . . . . yes Ni(1) N(2) C(21) C(22) 47.1(3) . . . . yes Ni(1) N(3) C(23) C(22) -43.4(3) . . . . yes Ni(1) N(3) C(25) C(26) 54.8(2) . . . . yes S(1) Ru(1) S(2) C(26) 135.3(1) . . . . yes S(1) Ru(1) N(1) C(13) -147.6(2) . . . . yes S(1) Ru(1) N(1) C(17) 31.2(2) . . . . yes S(1) Ru(1) C(1) C(2) -75.2(1) . . . . yes S(1) Ru(1) C(1) C(6) 152.7(1) . . . . yes S(1) Ru(1) C(1) C(7) 41.3(3) . . . . yes S(1) Ru(1) C(2) C(1) 114.1(1) . . . . yes S(1) Ru(1) C(2) C(3) -110.1(1) . . . . yes S(1) Ru(1) C(2) C(8) 3.2(3) . . . . yes S(1) Ru(1) C(3) C(2) 78.8(1) . . . . yes S(1) Ru(1) C(3) C(4) -151.7(1) . . . . yes S(1) Ru(1) C(3) C(9) -37.9(3) . . . . yes S(1) Ru(1) C(4) C(3) 43.4(2) . . . . yes S(1) Ru(1) C(4) C(5) 178.1(1) . . . . yes S(1) Ru(1) C(4) C(10) -70.1(3) . . . . yes S(1) Ru(1) C(5) C(4) -19(1) . . . . yes S(1) Ru(1) C(5) C(6) 113(1) . . . . yes S(1) Ru(1) C(5) C(11) -133.9(10) . . . . yes S(1) Ru(1) C(6) C(1) -45.4(2) . . . . yes S(1) Ru(1) C(6) C(5) -174.4(1) . . . . yes S(1) Ru(1) C(6) C(12) 68.1(2) . . . . yes S(1) Ni(1) S(2) C(26) -161.30(9) . . . . yes S(1) Ni(1) N(2) C(19) 39.1(1) . . . . yes S(1) Ni(1) N(2) C(20) -78.7(2) . . . . yes S(1) Ni(1) N(2) C(21) 158.8(2) . . . . yes S(1) Ni(1) N(3) C(23) -158.0(4) . . . . yes S(1) Ni(1) N(3) C(24) 78.9(5) . . . . yes S(1) Ni(1) N(3) C(25) -38.8(5) . . . . yes S(1) C(18) C(19) N(2) 38.4(2) . . . . yes S(2) Ru(1) S(1) C(18) -136.7(1) . . . . yes S(2) Ru(1) N(1) C(13) 138.6(2) . . . . yes S(2) Ru(1) N(1) C(17) -42.6(2) . . . . yes S(2) Ru(1) C(1) C(2) 153.2(6) . . . . yes S(2) Ru(1) C(1) C(6) 21.1(7) . . . . yes S(2) Ru(1) C(1) C(7) -90.3(7) . . . . yes S(2) Ru(1) C(2) C(1) -174.7(1) . . . . yes S(2) Ru(1) C(2) C(3) -38.8(2) . . . . yes S(2) Ru(1) C(2) C(8) 74.4(4) . . . . yes S(2) Ru(1) C(3) C(2) 158.7(1) . . . . yes S(2) Ru(1) C(3) C(4) -71.8(2) . . . . yes S(2) Ru(1) C(3) C(9) 42.0(3) . . . . yes S(2) Ru(1) C(4) C(3) 119.5(1) . . . . yes S(2) Ru(1) C(4) C(5) -105.9(1) . . . . yes S(2) Ru(1) C(4) C(10) 6.0(3) . . . . yes S(2) Ru(1) C(5) C(4) 83.5(1) . . . . yes S(2) Ru(1) C(5) C(6) -143.2(1) . . . . yes S(2) Ru(1) C(5) C(11) -30.6(3) . . . . yes S(2) Ru(1) C(6) C(1) -176.8(1) . . . . yes S(2) Ru(1) C(6) C(5) 54.2(2) . . . . yes S(2) Ru(1) C(6) C(12) -63.4(2) . . . . yes S(2) Ni(1) S(1) C(18) 162.39(9) . . . . yes S(2) Ni(1) N(2) C(19) 33.2(5) . . . . yes S(2) Ni(1) N(2) C(20) -84.5(5) . . . . yes S(2) Ni(1) N(2) C(21) 153.0(4) . . . . yes S(2) Ni(1) N(3) C(23) -160.0(2) . . . . yes S(2) Ni(1) N(3) C(24) 76.9(2) . . . . yes S(2) Ni(1) N(3) C(25) -40.8(1) . . . . yes S(2) C(26) C(25) N(3) -38.3(3) . . . . yes N(1) Ru(1) S(1) C(18) 137.7(1) . . . . yes N(1) Ru(1) S(2) C(26) -139.2(1) . . . . yes N(1) Ru(1) C(1) C(2) -159.6(1) . . . . yes N(1) Ru(1) C(1) C(6) 68.3(1) . . . . yes N(1) Ru(1) C(1) C(7) -43.1(3) . . . . yes N(1) Ru(1) C(2) C(1) 25.6(2) . . . . yes N(1) Ru(1) C(2) C(3) 161.4(1) . . . . yes N(1) Ru(1) C(2) C(8) -85.3(3) . . . . yes N(1) Ru(1) C(3) C(2) -45.4(3) . . . . yes N(1) Ru(1) C(3) C(4) 84.1(3) . . . . yes N(1) Ru(1) C(3) C(9) -162.1(2) . . . . yes N(1) Ru(1) C(4) C(3) -148.7(2) . . . . yes N(1) Ru(1) C(4) C(5) -14.0(2) . . . . yes N(1) Ru(1) C(4) C(10) 97.8(3) . . . . yes N(1) Ru(1) C(5) C(4) 170.2(1) . . . . yes N(1) Ru(1) C(5) C(6) -56.5(2) . . . . yes N(1) Ru(1) C(5) C(11) 56.2(3) . . . . yes N(1) Ru(1) C(6) C(1) -108.3(1) . . . . yes N(1) Ru(1) C(6) C(5) 122.8(2) . . . . yes N(1) Ru(1) C(6) C(12) 5.2(2) . . . . yes N(1) C(13) C(12) C(6) 9.0(3) . . . . yes N(1) C(13) C(14) C(15) 0.9(4) . . . . yes N(1) C(17) C(16) C(15) 0.4(4) . . . . yes N(2) Ni(1) S(1) C(18) -16.7(1) . . . . yes N(2) Ni(1) S(2) C(26) -155.4(4) . . . . yes N(2) Ni(1) N(3) C(23) 19.1(2) . . . . yes N(2) Ni(1) N(3) C(24) -104.0(2) . . . . yes N(2) Ni(1) N(3) C(25) 138.3(2) . . . . yes N(2) C(21) C(22) C(23) -71.8(3) . . . . yes N(3) Ni(1) S(1) C(18) 160.4(5) . . . . yes N(3) Ni(1) S(2) C(26) 18.4(1) . . . . yes N(3) Ni(1) N(2) C(19) -140.5(2) . . . . yes N(3) Ni(1) N(2) C(20) 101.7(2) . . . . yes N(3) Ni(1) N(2) C(21) -20.8(2) . . . . yes N(3) C(23) C(22) C(21) 69.2(3) . . . . yes C(1) Ru(1) S(1) C(18) 48.1(1) . . . . yes C(1) Ru(1) S(2) C(26) -91.7(6) . . . . yes C(1) Ru(1) N(1) C(13) -36.8(2) . . . . yes C(1) Ru(1) N(1) C(17) 142.0(2) . . . . yes C(1) Ru(1) C(2) C(3) 135.8(2) . . . . yes C(1) Ru(1) C(2) C(8) -110.9(4) . . . . yes C(1) Ru(1) C(3) C(2) -26.9(1) . . . . yes C(1) Ru(1) C(3) C(4) 102.6(2) . . . . yes C(1) Ru(1) C(3) C(9) -143.5(3) . . . . yes C(1) Ru(1) C(4) C(3) -66.8(2) . . . . yes C(1) Ru(1) C(4) C(5) 67.9(2) . . . . yes C(1) Ru(1) C(4) C(10) 179.7(3) . . . . yes C(1) Ru(1) C(5) C(4) -101.6(2) . . . . yes C(1) Ru(1) C(5) C(6) 31.6(2) . . . . yes C(1) Ru(1) C(5) C(11) 144.3(3) . . . . yes C(1) Ru(1) C(6) C(5) -128.9(2) . . . . yes C(1) Ru(1) C(6) C(12) 113.5(3) . . . . yes C(1) C(2) Ru(1) C(3) -135.8(2) . . . . yes C(1) C(2) Ru(1) C(4) -105.3(2) . . . . yes C(1) C(2) Ru(1) C(5) -68.5(2) . . . . yes C(1) C(2) Ru(1) C(6) -30.1(1) . . . . yes C(1) C(2) C(3) C(4) -6.4(4) . . . . yes C(1) C(2) C(3) C(9) 178.8(2) . . . . yes C(1) C(6) Ru(1) C(2) 28.7(1) . . . . yes C(1) C(6) Ru(1) C(3) 64.8(2) . . . . yes C(1) C(6) Ru(1) C(4) 100.6(2) . . . . yes C(1) C(6) Ru(1) C(5) 128.9(2) . . . . yes C(1) C(6) C(5) C(4) -9.1(3) . . . . yes C(1) C(6) C(5) C(11) 171.1(2) . . . . yes C(1) C(6) C(12) C(13) 75.8(3) . . . . yes C(2) Ru(1) S(1) C(18) 12.1(1) . . . . yes C(2) Ru(1) S(2) C(26) 57.2(2) . . . . yes C(2) Ru(1) N(1) C(13) -51.9(2) . . . . yes C(2) Ru(1) N(1) C(17) 126.9(2) . . . . yes C(2) Ru(1) C(1) C(6) -132.1(2) . . . . yes C(2) Ru(1) C(1) C(7) 116.5(3) . . . . yes C(2) Ru(1) C(3) C(4) 129.5(2) . . . . yes C(2) Ru(1) C(3) C(9) -116.6(3) . . . . yes C(2) Ru(1) C(4) C(3) -30.7(2) . . . . yes C(2) Ru(1) C(4) C(5) 104.0(2) . . . . yes C(2) Ru(1) C(4) C(10) -144.2(3) . . . . yes C(2) Ru(1) C(5) C(4) -64.7(2) . . . . yes C(2) Ru(1) C(5) C(6) 68.6(2) . . . . yes C(2) Ru(1) C(5) C(11) -178.7(3) . . . . yes C(2) Ru(1) C(6) C(5) -100.2(2) . . . . yes C(2) Ru(1) C(6) C(12) 142.2(2) . . . . yes C(2) C(1) Ru(1) C(3) 27.1(1) . . . . yes C(2) C(1) Ru(1) C(4) 63.7(2) . . . . yes C(2) C(1) Ru(1) C(5) 100.8(2) . . . . yes C(2) C(1) Ru(1) C(6) 132.1(2) . . . . yes C(2) C(1) C(6) C(5) 7.2(3) . . . . yes C(2) C(1) C(6) C(12) -165.3(2) . . . . yes C(2) C(3) Ru(1) C(4) -129.5(2) . . . . yes C(2) C(3) Ru(1) C(5) -101.8(2) . . . . yes C(2) C(3) Ru(1) C(6) -64.6(2) . . . . yes C(2) C(3) C(4) C(5) 4.4(4) . . . . yes C(2) C(3) C(4) C(10) -172.1(2) . . . . yes C(3) Ru(1) S(1) C(18) -24.8(1) . . . . yes C(3) Ru(1) S(2) C(26) 32.3(1) . . . . yes C(3) Ru(1) N(1) C(13) -19.6(3) . . . . yes C(3) Ru(1) N(1) C(17) 159.1(2) . . . . yes C(3) Ru(1) C(1) C(6) -105.0(2) . . . . yes C(3) Ru(1) C(1) C(7) 143.6(3) . . . . yes C(3) Ru(1) C(2) C(8) 113.2(4) . . . . yes C(3) Ru(1) C(4) C(5) 134.7(2) . . . . yes C(3) Ru(1) C(4) C(10) -113.5(4) . . . . yes C(3) Ru(1) C(5) C(4) -27.6(2) . . . . yes C(3) Ru(1) C(5) C(6) 105.7(2) . . . . yes C(3) Ru(1) C(5) C(11) -141.6(3) . . . . yes C(3) Ru(1) C(6) C(5) -64.2(2) . . . . yes C(3) Ru(1) C(6) C(12) 178.2(2) . . . . yes C(3) C(2) Ru(1) C(4) 30.5(1) . . . . yes C(3) C(2) Ru(1) C(5) 67.3(2) . . . . yes C(3) C(2) Ru(1) C(6) 105.8(2) . . . . yes C(3) C(2) C(1) C(6) 0.7(4) . . . . yes C(3) C(2) C(1) C(7) -177.4(2) . . . . yes C(3) C(4) Ru(1) C(5) -134.7(2) . . . . yes C(3) C(4) Ru(1) C(6) -105.6(2) . . . . yes C(3) C(4) C(5) C(6) 3.2(3) . . . . yes C(3) C(4) C(5) C(11) -177.0(2) . . . . yes C(4) Ru(1) S(1) C(18) -50.6(2) . . . . yes C(4) Ru(1) S(2) C(26) -3.3(1) . . . . yes C(4) Ru(1) N(1) C(13) 40.3(2) . . . . yes C(4) Ru(1) N(1) C(17) -140.9(2) . . . . yes C(4) Ru(1) C(1) C(6) -68.4(1) . . . . yes C(4) Ru(1) C(1) C(7) -179.8(3) . . . . yes C(4) Ru(1) C(2) C(8) 143.8(4) . . . . yes C(4) Ru(1) C(3) C(9) 113.9(3) . . . . yes C(4) Ru(1) C(5) C(6) 133.3(2) . . . . yes C(4) Ru(1) C(5) C(11) -114.0(3) . . . . yes C(4) Ru(1) C(6) C(5) -28.3(1) . . . . yes C(4) Ru(1) C(6) C(12) -145.9(2) . . . . yes C(4) C(3) Ru(1) C(5) 27.7(2) . . . . yes C(4) C(3) Ru(1) C(6) 64.9(2) . . . . yes C(4) C(3) C(2) C(8) 172.6(2) . . . . yes C(4) C(5) Ru(1) C(6) -133.3(2) . . . . yes C(4) C(5) C(6) C(12) 163.2(2) . . . . yes C(5) Ru(1) S(1) C(18) -32(1) . . . . yes C(5) Ru(1) S(2) C(26) -41.0(1) . . . . yes C(5) Ru(1) N(1) C(13) 31.8(2) . . . . yes C(5) Ru(1) N(1) C(17) -149.5(2) . . . . yes C(5) Ru(1) C(1) C(6) -31.3(1) . . . . yes C(5) Ru(1) C(1) C(7) -142.7(3) . . . . yes C(5) Ru(1) C(2) C(8) -179.5(3) . . . . yes C(5) Ru(1) C(3) C(9) 141.6(3) . . . . yes C(5) Ru(1) C(4) C(10) 111.8(3) . . . . yes C(5) Ru(1) C(6) C(12) -117.6(3) . . . . yes C(5) C(4) Ru(1) C(6) 29.1(2) . . . . yes C(5) C(4) C(3) C(9) 179.3(2) . . . . yes C(5) C(6) C(1) C(7) -174.7(2) . . . . yes C(5) C(6) C(12) C(13) -96.8(3) . . . . yes C(6) Ru(1) S(1) C(18) 76.7(2) . . . . yes C(6) Ru(1) S(2) C(26) -72.9(1) . . . . yes C(6) Ru(1) N(1) C(13) -0.2(2) . . . . yes C(6) Ru(1) N(1) C(17) 178.6(2) . . . . yes C(6) Ru(1) C(1) C(7) -111.4(3) . . . . yes C(6) Ru(1) C(2) C(8) -141.0(3) . . . . yes C(6) Ru(1) C(3) C(9) 178.7(3) . . . . yes C(6) Ru(1) C(4) C(10) 140.9(3) . . . . yes C(6) Ru(1) C(5) C(11) 112.7(3) . . . . yes C(6) C(1) C(2) C(8) -178.3(2) . . . . yes C(6) C(5) C(4) C(10) 179.7(2) . . . . yes C(6) C(12) C(13) C(14) -174.2(2) . . . . yes C(7) C(1) C(2) C(8) 3.6(4) . . . . yes C(7) C(1) C(6) C(12) 12.8(3) . . . . yes C(8) C(2) C(3) C(9) -2.2(4) . . . . yes C(9) C(3) C(4) C(10) 2.8(4) . . . . yes C(10) C(4) C(5) C(11) -0.5(3) . . . . yes C(11) C(5) C(6) C(12) -16.6(3) . . . . yes C(12) C(13) N(1) C(17) 176.2(2) . . . . yes C(12) C(13) C(14) C(15) -175.8(3) . . . . yes C(13) N(1) C(17) C(16) -0.1(4) . . . . yes C(13) C(14) C(15) C(16) -0.5(4) . . . . yes C(14) C(13) N(1) C(17) -0.6(4) . . . . yes C(14) C(15) C(16) C(17) -0.1(4) . . . . yes C(18) C(19) N(2) C(20) 62.2(3) . . . . yes C(18) C(19) N(2) C(21) 179.4(2) . . . . yes C(19) N(2) C(21) C(22) 167.3(2) . . . . yes C(20) N(2) C(21) C(22) -74.6(3) . . . . yes C(22) C(23) N(3) C(24) 79.8(3) . . . . yes C(22) C(23) N(3) C(25) -162.8(2) . . . . yes C(23) N(3) C(25) C(26) -177.7(2) . . . . yes C(24) N(3) C(25) C(26) -61.5(3) . . . . yes C(24) N(3) C(25) C(26) -61.5(3) . . . . 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 F(1) C(22) 3.190(4) . 3_655 ? F(1) C(9) 3.271(3) . 2_655 ? F(1) C(24) 3.307(3) . 3_655 ? F(1) C(3) 3.307(3) . 2_655 ? F(1) C(11) 3.338(4) . 2_645 ? F(1) C(23) 3.447(3) . 3_655 ? F(1) C(4) 3.597(3) . 2_655 ? F(2) C(26) 3.104(3) . 1_545 ? F(2) C(25) 3.269(3) . 1_545 ? F(2) C(11) 3.337(4) . 2_645 ? F(2) C(9) 3.519(3) . 2_655 ? F(2) C(10) 3.549(4) . 2_645 ? F(3) C(9) 3.146(4) . . ? F(3) C(23) 3.358(3) . . ? F(3) C(10) 3.403(4) . 2_655 ? F(4) C(25) 3.493(3) . 1_545 ? F(4) C(23) 3.528(4) . 3_655 ? F(4) C(21) 3.532(4) . . ? F(4) C(24) 3.576(3) . 1_545 ? F(4) C(26) 3.578(3) . 1_545 ? F(4) C(24) 3.579(4) . 3_655 ? F(5) C(24) 3.210(3) . . ? F(5) C(12) 3.249(3) . 4_564 ? F(5) C(19) 3.443(3) . 1_565 ? F(6) C(17) 3.092(3) . . ? F(6) C(15) 3.484(4) . 6_645 ? F(6) C(16) 3.488(4) . . ? F(7) C(12) 3.146(4) . 4_564 ? F(7) C(7) 3.338(4) . 6_655 ? F(7) C(14) 3.522(4) . 6_655 ? F(7) C(20) 3.546(4) . 1_565 ? F(8) C(7) 3.283(4) . 6_655 ? F(8) C(7) 3.439(4) . 4_554 ? F(8) C(15) 3.503(4) . 6_645 ? F(8) C(14) 3.578(4) . 4_564 ? N(1) C(8) 3.381(4) . 1_565 ? C(8) C(13) 3.339(4) . 1_545 ? C(8) C(14) 3.547(5) . 1_545 ? C(8) C(17) 3.582(4) . 1_545 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------