# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_UED0215-1 #TrackingRef 'CIF1c.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C15 H23 N Ru' _chemical_formula_moiety 'C15 H23 N Ru' _chemical_formula_weight 318.42 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.7069(13) _cell_length_b 11.0731(8) _cell_length_c 20.3584(16) _cell_angle_alpha 90.0000 _cell_angle_beta 101.572(5) _cell_angle_gamma 90.0000 _cell_volume 2806.3(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 2794 _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 200 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.352 _exptl_crystal_size_mid 0.165 _exptl_crystal_size_min 0.097 _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1312.00 _exptl_absorpt_coefficient_mu 1.097 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.769 _exptl_absorpt_correction_T_max 0.899 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 200 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 8756 _diffrn_reflns_av_R_equivalents 0.0639 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measured_fraction_theta_full 0.954 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed 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 3059 _reflns_number_gt 2733 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1056 _refine_ls_wR_factor_ref 0.2931 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3059 _refine_ls_number_parameters 149 _refine_ls_goodness_of_fit_ref 1.290 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^+187.2178P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 3.560 _refine_diff_density_min -1.880 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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 Ru1 Ru 0.06777(7) 0.24330(9) 0.10272(4) 0.0219(4) Uani 1.0 8 d . . . N1 N 0.0338(8) 0.2542(11) -0.0025(6) 0.027(3) Uani 1.0 8 d . . . C1 C 0.0561(13) 0.0480(12) 0.0961(8) 0.036(3) Uani 1.0 8 d . . . C2 C 0.0339(10) 0.0839(12) 0.1582(7) 0.030(3) Uani 1.0 8 d . . . C3 C -0.0512(11) 0.1689(13) 0.1563(7) 0.031(3) Uani 1.0 8 d . . . C4 C -0.1080(9) 0.2128(12) 0.0949(7) 0.027(3) Uani 1.0 8 d . . . C5 C -0.1868(12) 0.3132(16) 0.0910(8) 0.040(4) Uani 1.0 8 d . . . C6 C 0.0150(10) 0.2610(11) -0.0602(7) 0.025(3) Uani 1.0 8 d . . . C7 C -0.0095(11) 0.2633(12) -0.1329(7) 0.029(3) Uani 1.0 8 d . . . C8 C 0.2311(11) 0.2294(14) 0.1596(7) 0.035(3) Uani 1.0 8 d . . . C9 C 0.2345(9) 0.2735(12) 0.0950(6) 0.024(3) Uani 1.0 8 d . . . C10 C 0.2603(11) 0.4039(13) 0.0824(7) 0.031(3) Uiso 1.0 8 d . . . C11 C 0.1617(11) 0.4857(15) 0.0683(8) 0.039(4) Uani 1.0 8 d . . . C12 C 0.0686(10) 0.4391(13) 0.0981(7) 0.030(3) Uani 1.0 8 d . . . C13 C 0.0787(10) 0.4014(11) 0.1654(7) 0.027(3) Uani 1.0 8 d . . . C14 C 0.1859(13) 0.4175(16) 0.2160(7) 0.042(4) Uani 1.0 8 d . . . C15 C 0.2513(13) 0.3045(17) 0.2224(7) 0.044(4) Uani 1.0 8 d . . . H1A H -0.0049 0.0149 0.0630 0.0431 Uiso 1.0 8 calc R . . H1B H 0.1242 0.0036 0.0976 0.0431 Uiso 1.0 8 calc R . . H2 H 0.0817 0.0600 0.2015 0.0363 Uiso 1.0 8 calc R . . H3 H -0.0614 0.2079 0.1989 0.0368 Uiso 1.0 8 calc R . . H4 H -0.1356 0.1460 0.0630 0.0325 Uiso 1.0 8 calc R . . H5A H -0.1502 0.3856 0.1119 0.0485 Uiso 1.0 8 calc R . . H5B H -0.2437 0.2900 0.1146 0.0485 Uiso 1.0 8 calc R . . H5C H -0.2182 0.3302 0.0439 0.0485 Uiso 1.0 8 calc R . . H7A H -0.0815 0.2304 -0.1492 0.0352 Uiso 1.0 8 calc R . . H7B H 0.0433 0.2144 -0.1501 0.0352 Uiso 1.0 8 calc R . . H7C H -0.0066 0.3468 -0.1485 0.0352 Uiso 1.0 8 calc R . . H8 H 0.2569 0.1442 0.1670 0.0416 Uiso 1.0 8 calc R . . H9 H 0.2626 0.2142 0.0657 0.0293 Uiso 1.0 8 calc R . . H10A H 0.2966 0.4074 0.0437 0.0378 Uiso 1.0 8 calc R . . H10B H 0.3112 0.4352 0.1221 0.0378 Uiso 1.0 8 calc R . . H11A H 0.1823 0.5670 0.0868 0.0465 Uiso 1.0 8 calc R . . H11B H 0.1374 0.4941 0.0192 0.0465 Uiso 1.0 8 calc R . . H12 H -0.0025 0.4758 0.0781 0.0361 Uiso 1.0 8 calc R . . H13 H 0.0134 0.4166 0.1846 0.0325 Uiso 1.0 8 calc R . . H14A H 0.2273 0.4843 0.2011 0.0503 Uiso 1.0 8 calc R . . H14B H 0.1709 0.4394 0.2604 0.0503 Uiso 1.0 8 calc R . . H15A H 0.2347 0.2556 0.2598 0.0533 Uiso 1.0 8 calc R . . H15B H 0.3284 0.3261 0.2338 0.0533 Uiso 1.0 8 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.0188(5) 0.0230(6) 0.0234(5) -0.0062(4) 0.0032(4) 0.0011(4) N1 0.021(5) 0.026(6) 0.031(6) -0.000(5) 0.001(4) -0.008(4) C1 0.040(8) 0.021(6) 0.048(8) -0.013(6) 0.011(6) -0.006(6) C2 0.021(6) 0.024(7) 0.048(8) -0.012(5) 0.013(5) 0.006(6) C3 0.032(7) 0.027(7) 0.037(7) -0.019(6) 0.014(5) 0.005(5) C4 0.012(5) 0.028(7) 0.042(7) -0.010(5) 0.007(5) 0.002(5) C5 0.033(7) 0.041(9) 0.048(8) -0.002(7) 0.008(6) -0.000(7) C6 0.027(6) 0.012(5) 0.035(7) -0.001(5) 0.003(5) 0.002(5) C7 0.033(7) 0.018(6) 0.035(7) 0.001(5) 0.002(5) 0.000(5) C8 0.024(7) 0.035(8) 0.041(7) -0.008(6) -0.002(6) 0.012(6) C9 0.014(5) 0.025(7) 0.034(6) 0.002(5) 0.005(5) 0.006(5) C11 0.027(7) 0.035(8) 0.055(9) -0.005(6) 0.009(6) 0.015(7) C12 0.019(6) 0.036(7) 0.035(7) -0.005(6) 0.003(5) -0.004(6) C13 0.025(6) 0.016(6) 0.042(7) -0.003(5) 0.011(5) -0.007(5) C14 0.038(8) 0.052(10) 0.031(7) -0.020(7) -0.002(6) -0.005(6) C15 0.035(8) 0.062(11) 0.031(7) 0.008(8) -0.004(6) -0.001(7) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru1 N1 2.103(11) yes . . Ru1 C1 2.170(14) yes . . Ru1 C2 2.185(14) yes . . Ru1 C3 2.195(15) yes . . Ru1 C4 2.233(12) yes . . Ru1 C8 2.170(13) yes . . Ru1 C9 2.182(12) yes . . Ru1 C12 2.170(14) yes . . Ru1 C13 2.154(13) yes . . N1 C6 1.152(17) yes . . C1 C2 1.41(3) yes . . C2 C3 1.428(19) yes . . C3 C4 1.400(18) yes . . C4 C5 1.49(2) yes . . C6 C7 1.452(18) yes . . C8 C9 1.41(2) yes . . C8 C15 1.50(2) yes . . C9 C10 1.514(19) yes . . C10 C11 1.53(2) yes . . C11 C12 1.52(2) yes . . C12 C13 1.413(19) yes . . C13 C14 1.545(18) yes . . C14 C15 1.49(3) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2 1.000 no . . C3 H3 1.000 no . . C4 H4 1.000 no . . C5 H5A 0.980 no . . C5 H5B 0.980 no . . C5 H5C 0.980 no . . C7 H7A 0.980 no . . C7 H7B 0.980 no . . C7 H7C 0.980 no . . C8 H8 1.000 no . . C9 H9 1.000 no . . C10 H10A 0.990 no . . C10 H10B 0.990 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12 1.000 no . . C13 H13 1.000 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Ru1 C1 89.8(5) yes . . . N1 Ru1 C2 123.5(5) yes . . . N1 Ru1 C3 120.5(5) yes . . . N1 Ru1 C4 86.4(5) yes . . . N1 Ru1 C8 121.8(5) yes . . . N1 Ru1 C9 85.5(5) yes . . . N1 Ru1 C12 84.3(5) yes . . . N1 Ru1 C13 122.2(5) yes . . . C1 Ru1 C2 37.7(6) yes . . . C1 Ru1 C3 67.1(6) yes . . . C1 Ru1 C4 77.9(6) yes . . . C1 Ru1 C8 90.5(6) yes . . . C1 Ru1 C9 101.7(6) yes . . . C1 Ru1 C12 173.6(5) yes . . . C1 Ru1 C13 147.4(6) yes . . . C2 Ru1 C3 38.1(5) yes . . . C2 Ru1 C4 67.5(5) yes . . . C2 Ru1 C8 86.2(5) yes . . . C2 Ru1 C9 117.1(5) yes . . . C2 Ru1 C12 146.4(6) yes . . . C2 Ru1 C13 110.3(5) yes . . . C3 Ru1 C4 36.9(5) yes . . . C3 Ru1 C8 112.9(5) yes . . . C3 Ru1 C9 150.3(5) yes . . . C3 Ru1 C12 114.0(6) yes . . . C3 Ru1 C13 88.9(5) yes . . . C4 Ru1 C8 149.7(6) yes . . . C4 Ru1 C9 171.9(5) yes . . . C4 Ru1 C12 99.3(5) yes . . . C4 Ru1 C13 96.3(5) yes . . . C8 Ru1 C9 37.8(5) yes . . . C8 Ru1 C12 94.7(5) yes . . . C8 Ru1 C13 78.5(5) yes . . . C9 Ru1 C12 80.2(5) yes . . . C9 Ru1 C13 88.3(5) yes . . . C12 Ru1 C13 38.1(5) yes . . . Ru1 N1 C6 179.5(11) yes . . . Ru1 C1 C2 71.7(8) yes . . . Ru1 C2 C1 70.6(8) yes . . . Ru1 C2 C3 71.3(8) yes . . . C1 C2 C3 116.7(12) yes . . . Ru1 C3 C2 70.6(8) yes . . . Ru1 C3 C4 73.0(8) yes . . . C2 C3 C4 120.3(13) yes . . . Ru1 C4 C3 70.1(8) yes . . . Ru1 C4 C5 122.9(10) yes . . . C3 C4 C5 121.9(13) yes . . . N1 C6 C7 177.2(13) yes . . . Ru1 C8 C9 71.5(7) yes . . . Ru1 C8 C15 113.3(10) yes . . . C9 C8 C15 124.7(14) yes . . . Ru1 C9 C8 70.6(8) yes . . . Ru1 C9 C10 113.9(9) yes . . . C8 C9 C10 122.4(12) yes . . . C9 C10 C11 113.6(12) yes . . . C10 C11 C12 113.5(13) yes . . . Ru1 C12 C11 111.5(10) yes . . . Ru1 C12 C13 70.3(8) yes . . . C11 C12 C13 124.0(11) yes . . . Ru1 C13 C12 71.6(8) yes . . . Ru1 C13 C14 115.6(10) yes . . . C12 C13 C14 120.6(12) yes . . . C13 C14 C15 111.2(13) yes . . . C8 C15 C14 113.1(12) yes . . . Ru1 C1 H1A 116.418 no . . . Ru1 C1 H1B 116.416 no . . . C2 C1 H1A 116.412 no . . . C2 C1 H1B 116.415 no . . . H1A C1 H1B 113.414 no . . . Ru1 C2 H2 121.388 no . . . C1 C2 H2 121.393 no . . . C3 C2 H2 121.382 no . . . Ru1 C3 H3 119.379 no . . . C2 C3 H3 119.384 no . . . C4 C3 H3 119.379 no . . . Ru1 C4 H4 111.938 no . . . C3 C4 H4 111.949 no . . . C5 C4 H4 111.949 no . . . C4 C5 H5A 109.468 no . . . C4 C5 H5B 109.469 no . . . C4 C5 H5C 109.466 no . . . H5A C5 H5B 109.474 no . . . H5A C5 H5C 109.477 no . . . H5B C5 H5C 109.474 no . . . C6 C7 H7A 109.466 no . . . C6 C7 H7B 109.468 no . . . C6 C7 H7C 109.462 no . . . H7A C7 H7B 109.483 no . . . H7A C7 H7C 109.479 no . . . H7B C7 H7C 109.470 no . . . Ru1 C8 H8 113.415 no . . . C9 C8 H8 113.416 no . . . C15 C8 H8 113.419 no . . . Ru1 C9 H9 114.192 no . . . C8 C9 H9 114.194 no . . . C10 C9 H9 114.203 no . . . C9 C10 H10A 108.844 no . . . C9 C10 H10B 108.846 no . . . C11 C10 H10A 108.855 no . . . C11 C10 H10B 108.845 no . . . H10A C10 H10B 107.694 no . . . C10 C11 H11A 108.876 no . . . C10 C11 H11B 108.878 no . . . C12 C11 H11A 108.880 no . . . C12 C11 H11B 108.875 no . . . H11A C11 H11B 107.721 no . . . Ru1 C12 H12 114.329 no . . . C11 C12 H12 114.321 no . . . C13 C12 H12 114.334 no . . . Ru1 C13 H13 114.117 no . . . C12 C13 H13 114.112 no . . . C14 C13 H13 114.124 no . . . C13 C14 H14A 109.393 no . . . C13 C14 H14B 109.383 no . . . C15 C14 H14A 109.396 no . . . C15 C14 H14B 109.390 no . . . H14A C14 H14B 108.009 no . . . C8 C15 H15A 108.956 no . . . C8 C15 H15B 108.966 no . . . C14 C15 H15A 108.954 no . . . C14 C15 H15B 108.953 no . . . H15A C15 H15B 107.761 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Ru1 C1 C2 -155.1(6) no . . . . N1 Ru1 C2 C1 30.4(7) no . . . . N1 Ru1 C2 C3 -98.1(6) no . . . . N1 Ru1 C3 C2 106.7(6) no . . . . N1 Ru1 C3 C4 -25.2(8) no . . . . N1 Ru1 C4 C3 158.5(6) no . . . . N1 Ru1 C4 C5 -85.8(9) no . . . . N1 Ru1 C8 C9 18.6(9) no . . . . N1 Ru1 C8 C15 139.3(8) no . . . . N1 Ru1 C9 C8 -164.2(6) no . . . . N1 Ru1 C9 C10 78.0(7) no . . . . N1 Ru1 C12 C11 -66.4(7) no . . . . N1 Ru1 C12 C13 173.8(6) no . . . . N1 Ru1 C13 C12 -7.3(8) no . . . . N1 Ru1 C13 C14 -123.1(7) no . . . . C1 Ru1 C2 C1 0.0(7) no . . . . C1 Ru1 C2 C3 -128.5(10) no . . . . C2 Ru1 C1 C2 0.0(6) no . . . . C1 Ru1 C3 C2 31.3(5) no . . . . C1 Ru1 C3 C4 -100.5(7) no . . . . C3 Ru1 C1 C2 -31.6(6) no . . . . C1 Ru1 C4 C3 67.9(6) no . . . . C1 Ru1 C4 C5 -176.3(10) no . . . . C4 Ru1 C1 C2 -68.7(6) no . . . . C1 Ru1 C8 C9 108.7(7) no . . . . C1 Ru1 C8 C15 -130.7(9) no . . . . C8 Ru1 C1 C2 83.1(7) no . . . . C1 Ru1 C9 C8 -75.3(6) no . . . . C1 Ru1 C9 C10 166.9(7) no . . . . C9 Ru1 C1 C2 119.5(6) no . . . . C1 Ru1 C13 C12 -174.4(8) no . . . . C1 Ru1 C13 C14 69.8(14) no . . . . C13 Ru1 C1 C2 14.1(13) no . . . . C2 Ru1 C3 C2 0.0(6) no . . . . C2 Ru1 C3 C4 -131.9(10) no . . . . C3 Ru1 C2 C1 128.5(9) no . . . . C3 Ru1 C2 C3 0.0(6) no . . . . C2 Ru1 C4 C3 29.8(6) no . . . . C2 Ru1 C4 C5 145.6(11) no . . . . C4 Ru1 C2 C1 99.5(6) no . . . . C4 Ru1 C2 C3 -28.9(5) no . . . . C2 Ru1 C8 C9 146.2(7) no . . . . C2 Ru1 C8 C15 -93.2(9) no . . . . C8 Ru1 C2 C1 -95.7(6) no . . . . C8 Ru1 C2 C3 135.8(6) no . . . . C2 Ru1 C9 C8 -38.6(7) no . . . . C2 Ru1 C9 C10 -156.4(7) no . . . . C9 Ru1 C2 C1 -73.2(6) no . . . . C9 Ru1 C2 C3 158.4(5) no . . . . C2 Ru1 C12 C11 145.3(7) no . . . . C2 Ru1 C12 C13 25.5(11) no . . . . C12 Ru1 C2 C1 171.6(6) no . . . . C12 Ru1 C2 C3 43.1(10) no . . . . C2 Ru1 C13 C12 -165.3(5) no . . . . C2 Ru1 C13 C14 78.9(9) no . . . . C13 Ru1 C2 C1 -172.0(5) no . . . . C13 Ru1 C2 C3 59.6(6) no . . . . C3 Ru1 C4 C3 0.0(6) no . . . . C3 Ru1 C4 C5 115.8(13) no . . . . C4 Ru1 C3 C2 131.9(10) no . . . . C4 Ru1 C3 C4 0.0(6) no . . . . C3 Ru1 C8 C9 174.0(6) no . . . . C3 Ru1 C8 C15 -65.4(10) no . . . . C8 Ru1 C3 C2 -49.0(7) no . . . . C8 Ru1 C3 C4 179.1(6) no . . . . C3 Ru1 C9 C8 -11.2(13) no . . . . C3 Ru1 C9 C10 -129.0(9) no . . . . C9 Ru1 C3 C2 -41.5(12) no . . . . C9 Ru1 C3 C4 -173.4(7) no . . . . C3 Ru1 C12 C11 172.8(6) no . . . . C3 Ru1 C12 C13 53.0(6) no . . . . C12 Ru1 C3 C2 -155.5(5) no . . . . C12 Ru1 C3 C4 72.6(7) no . . . . C3 Ru1 C13 C12 -133.2(6) no . . . . C3 Ru1 C13 C14 111.0(8) no . . . . C13 Ru1 C3 C2 -126.0(6) no . . . . C13 Ru1 C3 C4 102.1(6) no . . . . C4 Ru1 C8 C9 175.0(7) no . . . . C4 Ru1 C8 C15 -64.4(15) no . . . . C8 Ru1 C4 C3 -1.6(13) no . . . . C8 Ru1 C4 C5 114.2(11) no . . . . C4 Ru1 C12 C11 -151.8(7) no . . . . C4 Ru1 C12 C13 88.4(6) no . . . . C12 Ru1 C4 C3 -118.0(6) no . . . . C12 Ru1 C4 C5 -2.2(10) no . . . . C4 Ru1 C13 C12 -97.0(6) no . . . . C4 Ru1 C13 C14 147.2(8) no . . . . C13 Ru1 C4 C3 -79.6(6) no . . . . C13 Ru1 C4 C5 36.2(10) no . . . . C8 Ru1 C9 C8 0.0(7) no . . . . C8 Ru1 C9 C10 -117.8(12) no . . . . C9 Ru1 C8 C9 0.0(6) no . . . . C9 Ru1 C8 C15 120.6(13) no . . . . C8 Ru1 C12 C11 55.1(8) no . . . . C8 Ru1 C12 C13 -64.7(6) no . . . . C12 Ru1 C8 C9 -67.5(7) no . . . . C12 Ru1 C8 C15 53.1(9) no . . . . C8 Ru1 C13 C12 113.2(7) no . . . . C8 Ru1 C13 C14 -2.6(8) no . . . . C13 Ru1 C8 C9 -102.2(7) no . . . . C13 Ru1 C8 C15 18.4(8) no . . . . C9 Ru1 C12 C11 20.1(7) no . . . . C9 Ru1 C12 C13 -99.7(6) no . . . . C12 Ru1 C9 C8 110.9(6) no . . . . C12 Ru1 C9 C10 -6.9(7) no . . . . C9 Ru1 C13 C12 76.3(6) no . . . . C9 Ru1 C13 C14 -39.5(8) no . . . . C13 Ru1 C9 C8 73.4(6) no . . . . C13 Ru1 C9 C10 -44.4(8) no . . . . C12 Ru1 C13 C12 0.0(6) no . . . . C12 Ru1 C13 C14 -115.8(12) no . . . . C13 Ru1 C12 C11 119.8(10) no . . . . C13 Ru1 C12 C13 0.0(6) no . . . . Ru1 C1 C2 Ru1 0.00(3) no . . . . Ru1 C1 C2 C3 56.1(9) no . . . . Ru1 C2 C3 Ru1 0.00(3) no . . . . Ru1 C2 C3 C4 55.6(10) no . . . . C1 C2 C3 Ru1 -55.8(11) no . . . . C1 C2 C3 C4 -0.1(19) no . . . . Ru1 C3 C4 Ru1 0.00(3) no . . . . Ru1 C3 C4 C5 -117.1(10) no . . . . C2 C3 C4 Ru1 -54.5(12) no . . . . C2 C3 C4 C5 -171.6(11) no . . . . Ru1 C8 C9 Ru1 0.00(3) no . . . . Ru1 C8 C9 C10 106.6(10) no . . . . Ru1 C8 C15 C14 -31.9(16) no . . . . C9 C8 C15 C14 51.2(19) no . . . . C15 C8 C9 Ru1 -106.1(14) no . . . . C15 C8 C9 C10 0.5(19) no . . . . Ru1 C9 C10 C11 -7.7(13) no . . . . C8 C9 C10 C11 -89.1(13) no . . . . C9 C10 C11 C12 25.0(16) no . . . . C10 C11 C12 Ru1 -30.4(14) no . . . . C10 C11 C12 C13 49.8(18) no . . . . Ru1 C12 C13 Ru1 0.00(3) no . . . . Ru1 C12 C13 C14 109.4(10) no . . . . C11 C12 C13 Ru1 -103.2(14) no . . . . C11 C12 C13 C14 6(2) no . . . . Ru1 C13 C14 C15 -13.4(15) no . . . . C12 C13 C14 C15 -96.3(15) no . . . . C13 C14 C15 C8 28.9(18) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 C10 3.468(17) no . . N1 C11 3.218(19) no . . C5 C12 3.51(2) no . . C5 C13 3.546(19) no . . C8 C11 3.41(2) no . . C9 C14 3.10(2) no . . C10 C13 3.12(2) no . . C10 C14 3.06(2) no . . C10 C15 3.08(2) no . . C11 C14 3.06(3) no . . C12 C15 3.415(19) no . . C1 C6 3.577(18) no . 3_555 C6 C1 3.577(18) no . 3_555 C6 C9 3.419(18) no . 7_555 C6 C10 3.49(2) no . 7_555 C6 C11 3.58(2) no . 3_565 C6 C12 3.524(18) no . 3_565 C7 C9 3.447(18) no . 7_555 C7 C12 3.484(19) no . 3_565 C9 C6 3.419(18) no . 7_555 C9 C7 3.447(18) no . 7_555 C10 C6 3.49(2) no . 7_555 C11 C6 3.58(2) no . 3_565 C12 C6 3.524(18) no . 3_565 C12 C7 3.484(19) no . 3_565 Ru1 H5A 3.2246 no . . Ru1 H11B 3.4623 no . . Ru1 H15A 3.4669 no . . N1 H1A 3.0502 no . . N1 H1B 3.4981 no . . N1 H4 2.9996 no . . N1 H7A 3.0630 no . . N1 H7B 3.0634 no . . N1 H7C 3.0882 no . . N1 H9 2.9933 no . . N1 H11B 2.9580 no . . N1 H12 3.0393 no . . C1 H3 3.3167 no . . C1 H4 2.6288 no . . C1 H8 2.8725 no . . C1 H9 3.3617 no . . C2 H4 2.6825 no . . C2 H8 2.8824 no . . C2 H15A 3.5051 no . . C3 H1A 2.7036 no . . C3 H1B 3.2889 no . . C3 H5A 2.7757 no . . C3 H5B 2.7699 no . . C3 H5C 3.3143 no . . C3 H13 2.8883 no . . C4 H1A 2.6982 no . . C4 H2 3.3594 no . . C4 H12 3.2524 no . . C4 H13 3.1112 no . . C5 H3 2.7051 no . . C5 H12 3.0061 no . . C5 H13 3.0771 no . . C6 H11B 3.2680 no . . C8 H1B 3.0004 no . . C8 H2 2.9157 no . . C8 H10A 3.3056 no . . C8 H10B 2.6685 no . . C8 H13 3.5739 no . . C8 H14A 2.9488 no . . C8 H14B 3.2918 no . . C9 H1B 3.3060 no . . C9 H11A 3.3142 no . . C9 H11B 3.0180 no . . C9 H14A 3.1927 no . . C9 H15A 3.3588 no . . C9 H15B 2.8966 no . . C10 H8 3.3567 no . . C10 H12 3.4176 no . . C10 H14A 2.6848 no . . C10 H15B 3.1494 no . . C11 H9 3.2732 no . . C11 H13 3.3948 no . . C11 H14A 2.6635 no . . C12 H5A 2.9116 no . . C12 H10A 3.3202 no . . C12 H10B 3.0225 no . . C12 H14A 2.6487 no . . C12 H14B 3.2996 no . . C13 H3 2.9520 no . . C13 H5A 2.8995 no . . C13 H10B 3.2688 no . . C13 H11A 2.9141 no . . C13 H11B 3.3692 no . . C13 H15A 2.9500 no . . C13 H15B 3.3059 no . . C14 H8 3.3653 no . . C14 H10B 2.7295 no . . C14 H11A 3.1002 no . . C14 H12 3.3666 no . . C15 H2 3.4328 no . . C15 H9 3.3731 no . . C15 H10B 2.7326 no . . C15 H13 3.2151 no . . H1A H2 2.8577 no . . H1A H4 2.2057 no . . H1B H2 2.3702 no . . H1B H4 3.5985 no . . H1B H8 2.5123 no . . H1B H9 3.0672 no . . H2 H3 2.4397 no . . H2 H8 2.6357 no . . H2 H15A 2.9920 no . . H3 H4 2.8225 no . . H3 H5A 2.7347 no . . H3 H5B 2.7464 no . . H3 H13 2.5380 no . . H4 H5A 2.8528 no . . H4 H5B 2.4724 no . . H4 H5C 2.2905 no . . H5A H12 2.3473 no . . H5A H13 2.3232 no . . H5B H13 3.5783 no . . H5C H12 3.1361 no . . H8 H9 2.2178 no . . H8 H10B 3.4559 no . . H8 H15A 2.3187 no . . H8 H15B 2.4964 no . . H9 H10A 2.2453 no . . H9 H10B 2.7206 no . . H9 H11B 3.5255 no . . H9 H15B 3.5770 no . . H10A H11A 2.5524 no . . H10A H11B 2.2042 no . . H10A H14A 3.5906 no . . H10B H11A 2.2038 no . . H10B H11B 2.7990 no . . H10B H14A 2.1689 no . . H10B H15B 2.5454 no . . H11A H12 2.5289 no . . H11A H14A 2.4579 no . . H11B H12 2.3444 no . . H12 H13 2.2337 no . . H12 H14A 3.4447 no . . H13 H14A 2.7736 no . . H13 H14B 2.2829 no . . H13 H15A 3.4211 no . . H14A H15A 2.7933 no . . H14A H15B 2.1950 no . . H14B H15A 2.1923 no . . H14B H15B 2.5114 no . . N1 H1A 3.2172 no . 3_555 N1 H9 3.1317 no . 7_555 N1 H10A 3.0453 no . 7_555 N1 H11A 3.5373 no . 3_565 N1 H11B 3.5099 no . 3_565 N1 H12 3.3493 no . 3_565 C1 H1A 3.2490 no . 3_555 C1 H7A 3.2617 no . 3_555 C1 H7B 3.4364 no . 3_555 C1 H10B 3.4915 no . 5_445 C2 H2 3.4728 no . 2_555 C2 H3 3.1725 no . 2_555 C2 H7A 3.5436 no . 3_555 C2 H7B 3.4402 no . 3_555 C2 H10B 3.2286 no . 5_445 C3 H2 3.2295 no . 2_555 C3 H3 3.0390 no . 2_555 C3 H10B 3.1227 no . 5_445 C3 H11A 3.5809 no . 5_445 C3 H15A 3.2981 no . 2_555 C4 H5C 3.2521 no . 7_455 C4 H10B 3.3230 no . 5_445 C4 H11A 3.0924 no . 5_445 C5 H1B 3.2189 no . 5_455 C5 H4 3.5045 no . 7_455 C5 H5C 3.1909 no . 7_455 C5 H7A 3.4221 no . 7_455 C5 H11A 3.1870 no . 5_445 C5 H11B 3.2468 no . 3_565 C5 H14B 3.3027 no . 2_555 C5 H15A 3.2799 no . 2_555 C6 H1A 3.0586 no . 3_555 C6 H1B 3.4284 no . 3_555 C6 H5B 3.4491 no . 7_455 C6 H9 2.8645 no . 7_555 C6 H10A 3.0001 no . 7_555 C6 H10B 3.5081 no . 7_555 C6 H11A 3.1078 no . 3_565 C6 H11B 3.5277 no . 3_565 C6 H12 2.9370 no . 3_565 C7 H1A 3.3841 no . 3_555 C7 H1B 3.4354 no . 3_555 C7 H5B 3.2859 no . 7_455 C7 H8 3.5667 no . 7_555 C7 H9 3.1706 no . 7_555 C7 H10A 3.4955 no . 7_555 C7 H10B 3.3175 no . 7_555 C7 H11A 3.1719 no . 3_565 C7 H12 3.0888 no . 3_565 C7 H15A 3.5403 no . 8_454 C7 H15B 3.5195 no . 7_555 C7 H15B 3.2162 no . 8_454 C8 H7B 2.9766 no . 7_555 C9 H7B 2.8238 no . 7_555 C9 H9 3.2834 no . 7_555 C9 H10A 3.4205 no . 7_555 C10 H1A 3.3229 no . 5_555 C10 H4 3.0501 no . 5_555 C10 H7B 2.9090 no . 7_555 C10 H9 3.2464 no . 7_555 C11 H4 3.1482 no . 5_555 C11 H5C 3.2477 no . 3_565 C11 H7C 3.3585 no . 3_565 C11 H12 3.2777 no . 3_565 C12 H7C 2.7609 no . 3_565 C12 H11B 3.2545 no . 3_565 C13 H3 3.5387 no . 2_555 C13 H7C 2.9333 no . 3_565 C13 H13 3.4885 no . 2_555 C14 H2 3.4701 no . 6_555 C14 H3 3.4624 no . 2_555 C14 H7C 3.5544 no . 3_565 C14 H8 3.4358 no . 6_555 C14 H13 3.5451 no . 2_555 C15 H3 3.3290 no . 2_555 C15 H5B 3.3437 no . 2_555 C15 H7A 3.0435 no . 8_555 C15 H7B 3.2496 no . 7_555 H1A N1 3.2172 no . 3_555 H1A C1 3.2490 no . 3_555 H1A C6 3.0586 no . 3_555 H1A C7 3.3841 no . 3_555 H1A C10 3.3229 no . 5_445 H1A H1A 2.6139 no . 3_555 H1A H1B 3.3228 no . 3_555 H1A H7A 3.3011 no . 3_555 H1A H7B 3.1912 no . 3_555 H1A H10A 2.7458 no . 5_445 H1A H10B 2.9696 no . 5_445 H1B C5 3.2189 no . 5_545 H1B C6 3.4284 no . 3_555 H1B C7 3.4354 no . 3_555 H1B H1A 3.3228 no . 3_555 H1B H5A 3.1100 no . 5_545 H1B H5B 2.8801 no . 5_545 H1B H5C 3.1261 no . 5_545 H1B H7A 2.8884 no . 3_555 H1B H7B 3.5239 no . 3_555 H1B H10A 3.3797 no . 7_555 H1B H14B 3.5528 no . 6_545 H2 C2 3.4728 no . 2_555 H2 C3 3.2295 no . 2_555 H2 C14 3.4701 no . 6_545 H2 H2 3.1385 no . 2_555 H2 H3 2.6590 no . 2_555 H2 H7A 3.3877 no . 3_555 H2 H7B 3.4910 no . 3_555 H2 H14A 2.9325 no . 6_545 H2 H14B 3.3604 no . 6_545 H2 H15B 3.0244 no . 6_545 H3 C2 3.1725 no . 2_555 H3 C3 3.0390 no . 2_555 H3 C13 3.5387 no . 2_555 H3 C14 3.4624 no . 2_555 H3 C15 3.3290 no . 2_555 H3 H2 2.6590 no . 2_555 H3 H3 2.3384 no . 2_555 H3 H13 3.2807 no . 2_555 H3 H14B 3.1075 no . 2_555 H3 H15A 2.5651 no . 2_555 H4 C5 3.5045 no . 7_455 H4 C10 3.0501 no . 5_445 H4 C11 3.1482 no . 5_445 H4 H5C 2.5748 no . 7_455 H4 H10A 2.7829 no . 5_445 H4 H10B 2.7721 no . 5_445 H4 H11A 2.6097 no . 5_445 H4 H11B 3.3040 no . 5_445 H5A H1B 3.1100 no . 5_455 H5A H7C 3.5655 no . 3_565 H5A H8 3.3744 no . 5_455 H5A H11B 3.0162 no . 3_565 H5A H14B 2.7314 no . 2_555 H5A H15A 3.3437 no . 2_555 H5B C6 3.4491 no . 7_455 H5B C7 3.2859 no . 7_455 H5B C15 3.3437 no . 2_555 H5B H1B 2.8801 no . 5_455 H5B H5C 3.4324 no . 7_455 H5B H7A 2.4716 no . 7_455 H5B H11A 2.6631 no . 5_445 H5B H14B 3.0214 no . 2_555 H5B H15A 2.5667 no . 2_555 H5B H15B 3.4900 no . 2_555 H5C C4 3.2521 no . 7_455 H5C C5 3.1909 no . 7_455 H5C C11 3.2477 no . 3_565 H5C H1B 3.1261 no . 5_455 H5C H4 2.5748 no . 7_455 H5C H5B 3.4324 no . 7_455 H5C H5C 2.5325 no . 7_455 H5C H10A 3.4505 no . 3_565 H5C H11A 3.0120 no . 3_565 H5C H11A 3.3617 no . 5_445 H5C H11B 2.6497 no . 3_565 H7A C1 3.2617 no . 3_555 H7A C2 3.5436 no . 3_555 H7A C5 3.4221 no . 7_455 H7A C15 3.0435 no . 8_454 H7A H1A 3.3011 no . 3_555 H7A H1B 2.8884 no . 3_555 H7A H2 3.3877 no . 3_555 H7A H5B 2.4716 no . 7_455 H7A H11A 2.9899 no . 3_565 H7A H15A 2.6779 no . 8_454 H7A H15B 2.5054 no . 8_454 H7B C1 3.4364 no . 3_555 H7B C2 3.4402 no . 3_555 H7B C8 2.9766 no . 7_555 H7B C9 2.8238 no . 7_555 H7B C10 2.9090 no . 7_555 H7B C15 3.2496 no . 7_555 H7B H1A 3.1912 no . 3_555 H7B H1B 3.5239 no . 3_555 H7B H2 3.4910 no . 3_555 H7B H8 3.0596 no . 7_555 H7B H9 2.8213 no . 7_555 H7B H10A 2.9803 no . 7_555 H7B H10B 2.4625 no . 7_555 H7B H15B 2.6217 no . 7_555 H7B H15B 3.2642 no . 8_454 H7C C11 3.3585 no . 3_565 H7C C12 2.7609 no . 3_565 H7C C13 2.9333 no . 3_565 H7C C14 3.5544 no . 3_565 H7C H5A 3.5655 no . 3_565 H7C H8 3.2712 no . 7_555 H7C H9 3.2890 no . 7_555 H7C H11A 2.9319 no . 3_565 H7C H12 2.4205 no . 3_565 H7C H13 2.7170 no . 3_565 H7C H14A 3.3618 no . 3_565 H7C H15B 3.4326 no . 8_454 H8 C7 3.5667 no . 7_555 H8 C14 3.4358 no . 6_545 H8 H5A 3.3744 no . 5_545 H8 H7B 3.0596 no . 7_555 H8 H7C 3.2712 no . 7_555 H8 H14A 3.1896 no . 6_545 H8 H14B 2.7611 no . 6_545 H9 N1 3.1317 no . 7_555 H9 C6 2.8645 no . 7_555 H9 C7 3.1706 no . 7_555 H9 C9 3.2834 no . 7_555 H9 C10 3.2464 no . 7_555 H9 H7B 2.8213 no . 7_555 H9 H7C 3.2890 no . 7_555 H9 H9 2.7479 no . 7_555 H9 H10A 2.5826 no . 7_555 H9 H11B 3.2870 no . 7_555 H10A N1 3.0453 no . 7_555 H10A C6 3.0001 no . 7_555 H10A C7 3.4955 no . 7_555 H10A C9 3.4205 no . 7_555 H10A H1A 2.7458 no . 5_555 H10A H1B 3.3797 no . 7_555 H10A H4 2.7829 no . 5_555 H10A H5C 3.4505 no . 3_565 H10A H7B 2.9803 no . 7_555 H10A H9 2.5826 no . 7_555 H10B C1 3.4915 no . 5_555 H10B C2 3.2286 no . 5_555 H10B C3 3.1227 no . 5_555 H10B C4 3.3230 no . 5_555 H10B C6 3.5081 no . 7_555 H10B C7 3.3175 no . 7_555 H10B H1A 2.9696 no . 5_555 H10B H4 2.7721 no . 5_555 H10B H7B 2.4625 no . 7_555 H11A N1 3.5373 no . 3_565 H11A C3 3.5809 no . 5_555 H11A C4 3.0924 no . 5_555 H11A C5 3.1870 no . 5_555 H11A C6 3.1078 no . 3_565 H11A C7 3.1719 no . 3_565 H11A H4 2.6097 no . 5_555 H11A H5B 2.6631 no . 5_555 H11A H5C 3.0120 no . 3_565 H11A H5C 3.3617 no . 5_555 H11A H7A 2.9899 no . 3_565 H11A H7C 2.9319 no . 3_565 H11B N1 3.5099 no . 3_565 H11B C5 3.2468 no . 3_565 H11B C6 3.5277 no . 3_565 H11B C12 3.2545 no . 3_565 H11B H4 3.3040 no . 5_555 H11B H5A 3.0162 no . 3_565 H11B H5C 2.6497 no . 3_565 H11B H9 3.2870 no . 7_555 H11B H11B 3.4239 no . 3_565 H11B H12 2.3691 no . 3_565 H12 N1 3.3493 no . 3_565 H12 C6 2.9370 no . 3_565 H12 C7 3.0888 no . 3_565 H12 C11 3.2777 no . 3_565 H12 H7C 2.4205 no . 3_565 H12 H11B 2.3691 no . 3_565 H12 H12 3.2395 no . 3_565 H13 C13 3.4885 no . 2_555 H13 C14 3.5451 no . 2_555 H13 H3 3.2807 no . 2_555 H13 H7C 2.7170 no . 3_565 H13 H13 2.7529 no . 2_555 H13 H14B 2.8032 no . 2_555 H14A H2 2.9325 no . 6_555 H14A H7C 3.3618 no . 3_565 H14A H8 3.1896 no . 6_555 H14A H15A 3.1213 no . 6_555 H14B C5 3.3027 no . 2_555 H14B H1B 3.5528 no . 6_555 H14B H2 3.3604 no . 6_555 H14B H3 3.1075 no . 2_555 H14B H5A 2.7314 no . 2_555 H14B H5B 3.0214 no . 2_555 H14B H8 2.7611 no . 6_555 H14B H13 2.8032 no . 2_555 H15A C3 3.2981 no . 2_555 H15A C5 3.2799 no . 2_555 H15A C7 3.5403 no . 8_555 H15A H3 2.5651 no . 2_555 H15A H5A 3.3437 no . 2_555 H15A H5B 2.5667 no . 2_555 H15A H7A 2.6779 no . 8_555 H15A H14A 3.1213 no . 6_545 H15B C7 3.5195 no . 7_555 H15B C7 3.2162 no . 8_555 H15B H2 3.0244 no . 6_555 H15B H5B 3.4900 no . 2_555 H15B H7A 2.5054 no . 8_555 H15B H7B 2.6217 no . 7_555 H15B H7B 3.2642 no . 8_555 H15B H7C 3.4326 no . 8_555 _database_code_depnum_ccdc_archive 'CCDC 935363' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_INH0445-4(complex2da) #TrackingRef 'CIF1c.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H28 Ru' _chemical_formula_moiety 'C18 H28 Ru' _chemical_formula_weight 345.49 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,+Z 3 +X,1/2-Y,1/2+Z 4 1/2-X,-Y,1/2+Z 5 -X,-Y,-Z 6 1/2+X,1/2-Y,-Z 7 -X,1/2+Y,1/2-Z 8 1/2+X,+Y,1/2-Z #------------------------------------------------------------------------------ _cell_length_a 8.852(6) _cell_length_b 14.382(9) _cell_length_c 24.096(14) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3068(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 6996 _cell_measurement_theta_min 3.19 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 200 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour paleyellow _exptl_crystal_size_max 0.182 _exptl_crystal_size_mid 0.088 _exptl_crystal_size_min 0.077 _exptl_crystal_density_diffrn 1.496 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1440.00 _exptl_absorpt_coefficient_mu 1.008 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.874 _exptl_absorpt_correction_T_max 0.925 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 200 _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 23028 _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed 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 3496 _reflns_number_gt 2588 _reflns_threshold_expression F^2^>2.0s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0849 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 3496 _refine_ls_number_parameters 284 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.140 _refine_diff_density_min -0.470 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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 Ru1 Ru 0.40838(3) 0.958662(16) 0.134941(9) 0.02900(10) Uani 1.0 8 d . . . C1 C 0.3130(5) 0.8572(3) 0.19335(14) 0.0425(9) Uani 1.0 8 d . . . C2 C 0.4031(4) 0.8044(3) 0.15554(14) 0.0392(8) Uani 1.0 8 d . . . C3 C 0.3652(4) 0.8064(3) 0.09835(14) 0.0406(8) Uani 1.0 8 d . . . C4 C 0.2028(5) 0.8123(3) 0.07791(16) 0.0494(10) Uani 1.0 8 d . . . C5 C 0.1799(5) 0.8946(3) 0.03924(15) 0.0504(10) Uani 1.0 8 d . . . C6 C 0.2302(4) 0.9804(3) 0.06937(14) 0.0395(8) Uani 1.0 8 d . . . C7 C 0.1754(5) 1.0017(3) 0.12291(16) 0.0457(9) Uani 1.0 8 d . . . C8 C 0.2447(5) 1.0700(3) 0.15488(18) 0.0506(10) Uani 1.0 8 d . . . C9 C 0.5364(6) 0.7484(3) 0.1745(2) 0.0553(11) Uani 1.0 8 d . . . C10 C 0.4669(7) 0.7600(3) 0.05618(19) 0.0589(12) Uani 1.0 8 d . . . C11 C 0.5847(4) 0.9798(3) 0.07232(13) 0.0358(8) Uani 1.0 8 d . . . C12 C 0.5300(5) 1.0673(3) 0.08771(13) 0.0381(8) Uani 1.0 8 d . . . C13 C 0.6180(5) 1.1364(3) 0.12289(16) 0.0514(10) Uani 1.0 8 d . . . C14 C 0.5777(6) 1.1302(4) 0.18461(17) 0.0604(12) Uani 1.0 8 d . . . C15 C 0.5352(5) 1.0327(3) 0.20173(14) 0.0484(10) Uani 1.0 8 d . . . C16 C 0.6151(4) 0.9540(3) 0.18716(14) 0.0463(10) Uani 1.0 8 d . . . C17 C 0.7627(5) 0.9541(4) 0.15240(18) 0.0527(10) Uani 1.0 8 d . . . C18 C 0.7374(5) 0.9453(4) 0.09101(16) 0.0497(10) Uani 1.0 8 d . . . H1 H 0.203(5) 0.857(2) 0.1898(12) 0.041(10) Uiso 1.0 8 d . . . H2 H 0.347(4) 0.857(2) 0.2291(13) 0.033(9) Uiso 1.0 8 d . . . H3 H 0.132(4) 0.814(3) 0.1089(15) 0.042(10) Uiso 1.0 8 d . . . H4 H 0.180(4) 0.754(3) 0.0577(13) 0.044(10) Uiso 1.0 8 d . . . H5 H 0.077(4) 0.8945(19) 0.0301(12) 0.027(8) Uiso 1.0 8 d . . . H6 H 0.245(5) 0.887(3) 0.0035(18) 0.077(13) Uiso 1.0 8 d . . . H7 H 0.269(4) 1.033(2) 0.0507(14) 0.044(10) Uiso 1.0 8 d . . . H8 H 0.115(4) 0.966(3) 0.1392(13) 0.036(11) Uiso 1.0 8 d . . . H9 H 0.217(5) 1.077(3) 0.1909(16) 0.055(11) Uiso 1.0 8 d . . . H10 H 0.284(5) 1.127(3) 0.1396(13) 0.053(11) Uiso 1.0 8 d . . . H11 H 0.516(5) 0.678(3) 0.1677(16) 0.081(14) Uiso 1.0 8 d . . . H12 H 0.551(5) 0.752(3) 0.2123(19) 0.079(15) Uiso 1.0 8 d . . . H13 H 0.633(5) 0.761(3) 0.1598(16) 0.055(12) Uiso 1.0 8 d . . . H14 H 0.574(5) 0.764(3) 0.0639(16) 0.059(13) Uiso 1.0 8 d . . . H15 H 0.433(5) 0.691(4) 0.0529(18) 0.082(14) Uiso 1.0 8 d . . . H16 H 0.453(6) 0.784(3) 0.0211(18) 0.090(17) Uiso 1.0 8 d . . . H17 H 0.548(4) 0.9597(19) 0.0399(13) 0.027(8) Uiso 1.0 8 d . . . H18 H 0.458(4) 1.098(2) 0.0609(12) 0.031(8) Uiso 1.0 8 d . . . H19 H 0.596(4) 1.201(3) 0.1075(17) 0.068(13) Uiso 1.0 8 d . . . H20 H 0.723(5) 1.124(2) 0.1151(14) 0.047(11) Uiso 1.0 8 d . . . H21 H 0.491(5) 1.174(3) 0.1965(15) 0.067(13) Uiso 1.0 8 d . . . H22 H 0.654(5) 1.150(3) 0.2083(15) 0.058(12) Uiso 1.0 8 d . . . H23 H 0.473(4) 1.031(2) 0.2350(14) 0.042(9) Uiso 1.0 8 d . . . H24 H 0.608(4) 0.904(3) 0.2084(14) 0.032(9) Uiso 1.0 8 d . . . H25 H 0.820(5) 0.904(3) 0.1655(15) 0.054(11) Uiso 1.0 8 d . . . H26 H 0.811(4) 1.007(3) 0.1633(14) 0.039(10) Uiso 1.0 8 d . . . H27 H 0.738(5) 0.882(3) 0.0794(16) 0.068(13) Uiso 1.0 8 d . . . H28 H 0.810(5) 0.982(3) 0.0706(15) 0.054(11) Uiso 1.0 8 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.02681(15) 0.03500(16) 0.02520(14) -0.00010(10) 0.00281(9) 0.00037(10) C1 0.041(3) 0.052(3) 0.0343(18) -0.0029(17) 0.0087(16) 0.0056(16) C2 0.041(2) 0.0387(18) 0.0376(17) -0.0016(16) 0.0079(15) 0.0045(15) C3 0.046(3) 0.0322(16) 0.0435(18) -0.0041(15) 0.0100(16) -0.0018(15) C4 0.051(3) 0.050(3) 0.048(2) -0.0151(19) -0.0039(19) 0.0005(18) C5 0.045(3) 0.060(3) 0.046(2) -0.0122(19) -0.0138(18) -0.0008(19) C6 0.0299(19) 0.045(2) 0.0435(19) -0.0015(16) -0.0080(15) 0.0068(16) C7 0.028(2) 0.050(2) 0.059(3) 0.0074(17) 0.0052(17) 0.006(2) C8 0.051(3) 0.049(3) 0.052(3) 0.0131(19) 0.0104(19) -0.0070(19) C9 0.055(3) 0.052(3) 0.059(3) 0.011(2) 0.008(3) 0.015(3) C10 0.074(4) 0.049(3) 0.053(3) 0.003(3) 0.020(3) -0.009(2) C11 0.0289(18) 0.052(2) 0.0261(16) -0.0062(15) 0.0045(14) 0.0069(14) C12 0.039(2) 0.0433(19) 0.0315(17) -0.0118(16) -0.0006(15) 0.0070(15) C13 0.055(3) 0.049(3) 0.050(3) -0.018(2) -0.0014(19) -0.0005(19) C14 0.073(4) 0.063(3) 0.045(3) -0.024(3) -0.006(2) -0.013(2) C15 0.051(3) 0.065(3) 0.0286(17) -0.017(2) -0.0026(17) -0.0058(17) C16 0.038(3) 0.068(3) 0.0334(18) -0.0113(19) -0.0112(15) 0.0184(19) C17 0.0235(19) 0.065(3) 0.070(3) -0.0017(19) -0.0133(17) 0.014(3) C18 0.031(2) 0.070(3) 0.048(3) 0.0009(19) 0.0072(17) 0.011(2) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru1 C1 2.196(4) yes . . Ru1 C2 2.274(4) yes . . Ru1 C3 2.391(4) yes . . Ru1 C6 2.254(4) yes . . Ru1 C7 2.173(4) yes . . Ru1 C8 2.212(5) yes . . Ru1 C11 2.192(4) yes . . Ru1 C12 2.212(4) yes . . Ru1 C15 2.232(4) yes . . Ru1 C16 2.222(4) yes . . C1 C2 1.429(5) yes . . C2 C3 1.418(5) yes . . C2 C9 1.500(6) yes . . C3 C4 1.522(6) yes . . C3 C10 1.513(6) yes . . C4 C5 1.520(6) yes . . C5 C6 1.499(6) yes . . C6 C7 1.412(6) yes . . C7 C8 1.391(6) yes . . C11 C12 1.397(5) yes . . C11 C18 1.509(5) yes . . C12 C13 1.522(6) yes . . C13 C14 1.532(6) yes . . C14 C15 1.510(7) yes . . C15 C16 1.381(6) yes . . C16 C17 1.552(6) yes . . C17 C18 1.501(6) yes . . C1 H1 0.98(4) no . . C1 H2 0.91(3) no . . C4 H3 0.98(4) no . . C4 H4 0.99(4) no . . C5 H5 0.94(3) no . . C5 H6 1.04(5) no . . C6 H7 0.95(4) no . . C7 H8 0.84(4) no . . C8 H9 0.91(4) no . . C8 H10 0.97(4) no . . C9 H11 1.04(5) no . . C9 H12 0.92(5) no . . C9 H13 0.94(4) no . . C10 H14 0.97(5) no . . C10 H15 1.04(5) no . . C10 H16 0.92(5) no . . C11 H17 0.89(3) no . . C12 H18 1.01(3) no . . C13 H19 1.02(5) no . . C13 H20 0.97(4) no . . C14 H21 1.03(4) no . . C14 H22 0.93(4) no . . C15 H23 0.97(4) no . . C16 H24 0.88(4) no . . C17 H25 0.94(4) no . . C17 H26 0.91(4) no . . C18 H27 0.96(4) no . . C18 H28 0.97(4) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 Ru1 C2 37.25(13) yes . . . C1 Ru1 C3 64.31(13) yes . . . C1 Ru1 C6 105.80(14) yes . . . C1 Ru1 C7 84.82(15) yes . . . C1 Ru1 C8 95.14(16) yes . . . C1 Ru1 C11 143.83(14) yes . . . C1 Ru1 C12 170.38(13) yes . . . C1 Ru1 C15 92.77(14) yes . . . C1 Ru1 C16 86.19(15) yes . . . C2 Ru1 C3 35.29(12) yes . . . C2 Ru1 C6 105.89(13) yes . . . C2 Ru1 C7 106.70(14) yes . . . C2 Ru1 C8 130.17(14) yes . . . C2 Ru1 C11 107.49(13) yes . . . C2 Ru1 C12 144.22(13) yes . . . C2 Ru1 C15 108.58(14) yes . . . C2 Ru1 C16 82.17(14) yes . . . C3 Ru1 C6 75.92(13) yes . . . C3 Ru1 C7 93.44(14) yes . . . C3 Ru1 C8 129.65(14) yes . . . C3 Ru1 C11 89.26(13) yes . . . C3 Ru1 C12 122.31(13) yes . . . C3 Ru1 C15 141.54(14) yes . . . C3 Ru1 C16 108.22(14) yes . . . C6 Ru1 C7 37.14(14) yes . . . C6 Ru1 C8 66.02(15) yes . . . C6 Ru1 C11 89.79(13) yes . . . C6 Ru1 C12 83.23(13) yes . . . C6 Ru1 C15 142.26(14) yes . . . C6 Ru1 C16 167.80(13) yes . . . C7 Ru1 C8 36.96(15) yes . . . C7 Ru1 C11 122.98(14) yes . . . C7 Ru1 C12 101.08(15) yes . . . C7 Ru1 C15 115.94(15) yes . . . C7 Ru1 C16 150.00(15) yes . . . C8 Ru1 C11 121.03(15) yes . . . C8 Ru1 C12 85.39(15) yes . . . C8 Ru1 C15 80.06(16) yes . . . C8 Ru1 C16 116.01(16) yes . . . C11 Ru1 C12 37.00(13) yes . . . C11 Ru1 C15 94.14(14) yes . . . C11 Ru1 C16 78.92(13) yes . . . C12 Ru1 C15 77.84(14) yes . . . C12 Ru1 C16 84.95(14) yes . . . C15 Ru1 C16 36.12(15) yes . . . Ru1 C1 C2 74.3(2) yes . . . Ru1 C2 C1 68.4(2) yes . . . Ru1 C2 C3 76.87(19) yes . . . Ru1 C2 C9 125.0(3) yes . . . C1 C2 C3 118.5(3) yes . . . C1 C2 C9 122.0(4) yes . . . C3 C2 C9 119.5(4) yes . . . Ru1 C3 C2 67.84(19) yes . . . Ru1 C3 C4 102.7(3) yes . . . Ru1 C3 C10 123.8(3) yes . . . C2 C3 C4 122.6(4) yes . . . C2 C3 C10 120.2(4) yes . . . C4 C3 C10 111.7(4) yes . . . C3 C4 C5 111.6(4) yes . . . C4 C5 C6 107.7(3) yes . . . Ru1 C6 C5 115.7(3) yes . . . Ru1 C6 C7 68.3(2) yes . . . C5 C6 C7 121.3(4) yes . . . Ru1 C7 C6 74.5(3) yes . . . Ru1 C7 C8 73.0(3) yes . . . C6 C7 C8 120.5(4) yes . . . Ru1 C8 C7 70.0(3) yes . . . Ru1 C11 C12 72.3(2) yes . . . Ru1 C11 C18 112.8(3) yes . . . C12 C11 C18 121.8(4) yes . . . Ru1 C12 C11 70.7(2) yes . . . Ru1 C12 C13 115.1(3) yes . . . C11 C12 C13 124.0(4) yes . . . C12 C13 C14 112.5(4) yes . . . C13 C14 C15 112.2(4) yes . . . Ru1 C15 C14 111.8(3) yes . . . Ru1 C15 C16 71.5(3) yes . . . C14 C15 C16 124.4(4) yes . . . Ru1 C16 C15 72.4(3) yes . . . Ru1 C16 C17 112.8(3) yes . . . C15 C16 C17 124.6(4) yes . . . C16 C17 C18 114.0(3) yes . . . C11 C18 C17 113.6(4) yes . . . Ru1 C1 H1 109.1(18) no . . . Ru1 C1 H2 118.3(19) no . . . C2 C1 H1 119.9(18) no . . . C2 C1 H2 114.7(19) no . . . H1 C1 H2 114(3) no . . . C3 C4 H3 111(2) no . . . C3 C4 H4 108(2) no . . . C5 C4 H3 112(2) no . . . C5 C4 H4 109.3(19) no . . . H3 C4 H4 105(3) no . . . C4 C5 H5 105.7(17) no . . . C4 C5 H6 111(2) no . . . C6 C5 H5 113.9(17) no . . . C6 C5 H6 109(2) no . . . H5 C5 H6 110(3) no . . . Ru1 C6 H7 101(2) no . . . C5 C6 H7 122(2) no . . . C7 C6 H7 113(2) no . . . Ru1 C7 H8 111(3) no . . . C6 C7 H8 121(3) no . . . C8 C7 H8 117(3) no . . . Ru1 C8 H9 118(3) no . . . Ru1 C8 H10 107(3) no . . . C7 C8 H9 119(3) no . . . C7 C8 H10 123(2) no . . . H9 C8 H10 112(3) no . . . C2 C9 H11 110(3) no . . . C2 C9 H12 112(3) no . . . C2 C9 H13 120(3) no . . . H11 C9 H12 103(4) no . . . H11 C9 H13 106(4) no . . . H12 C9 H13 104(4) no . . . C3 C10 H14 115(3) no . . . C3 C10 H15 108(3) no . . . C3 C10 H16 111(3) no . . . H14 C10 H15 111(4) no . . . H14 C10 H16 107(4) no . . . H15 C10 H16 105(4) no . . . Ru1 C11 H17 107(2) no . . . C12 C11 H17 113.4(18) no . . . C18 C11 H17 118.7(19) no . . . Ru1 C12 H18 109.5(18) no . . . C11 C12 H18 116.3(17) no . . . C13 C12 H18 113.1(17) no . . . C12 C13 H19 107(3) no . . . C12 C13 H20 105.2(19) no . . . C14 C13 H19 111(3) no . . . C14 C13 H20 114(2) no . . . H19 C13 H20 107(3) no . . . C13 C14 H21 114(2) no . . . C13 C14 H22 114(3) no . . . C15 C14 H21 108(3) no . . . C15 C14 H22 108(3) no . . . H21 C14 H22 100(4) no . . . Ru1 C15 H23 107(2) no . . . C14 C15 H23 113.1(17) no . . . C16 C15 H23 118.5(18) no . . . Ru1 C16 H24 107(2) no . . . C15 C16 H24 119(2) no . . . C17 C16 H24 112(2) no . . . C16 C17 H25 106(3) no . . . C16 C17 H26 104(3) no . . . C18 C17 H25 110(3) no . . . C18 C17 H26 115(3) no . . . H25 C17 H26 107(4) no . . . C11 C18 H27 103(3) no . . . C11 C18 H28 105(3) no . . . C17 C18 H27 111(3) no . . . C17 C18 H28 111(3) no . . . H27 C18 H28 112(4) 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 Ru1 C2 C3 128.2(3) no . . . . C1 Ru1 C2 C9 -114.8(4) no . . . . C1 Ru1 C3 C2 -31.85(15) no . . . . C1 Ru1 C3 C4 88.4(2) no . . . . C1 Ru1 C3 C10 -144.2(3) no . . . . C3 Ru1 C1 C2 30.24(13) no . . . . C1 Ru1 C6 C5 -57.3(3) no . . . . C1 Ru1 C6 C7 58.06(17) no . . . . C6 Ru1 C1 C2 95.62(17) no . . . . C1 Ru1 C7 C6 -124.92(18) no . . . . C1 Ru1 C7 C8 105.67(18) no . . . . C7 Ru1 C1 C2 126.59(17) no . . . . C1 Ru1 C8 C7 -74.32(19) no . . . . C8 Ru1 C1 C2 162.13(17) no . . . . C1 Ru1 C11 C12 -163.88(17) no . . . . C1 Ru1 C11 C18 -46.1(4) no . . . . C11 Ru1 C1 C2 -16.7(3) no . . . . C1 Ru1 C15 C14 -159.8(3) no . . . . C1 Ru1 C15 C16 79.69(17) no . . . . C15 Ru1 C1 C2 -117.61(17) no . . . . C1 Ru1 C16 C15 -99.98(17) no . . . . C1 Ru1 C16 C17 139.2(3) no . . . . C16 Ru1 C1 C2 -82.07(17) no . . . . C2 Ru1 C3 C4 120.3(3) no . . . . C2 Ru1 C3 C10 -112.4(4) no . . . . C3 Ru1 C2 C1 -128.2(3) no . . . . C3 Ru1 C2 C9 117.0(4) no . . . . C2 Ru1 C6 C5 -18.5(3) no . . . . C2 Ru1 C6 C7 96.84(15) no . . . . C6 Ru1 C2 C1 -95.35(16) no . . . . C6 Ru1 C2 C3 32.86(17) no . . . . C6 Ru1 C2 C9 149.9(3) no . . . . C2 Ru1 C7 C6 -94.43(17) no . . . . C2 Ru1 C7 C8 136.16(15) no . . . . C7 Ru1 C2 C1 -56.60(17) no . . . . C7 Ru1 C2 C3 71.61(17) no . . . . C7 Ru1 C2 C9 -171.4(3) no . . . . C2 Ru1 C8 C7 -60.2(3) no . . . . C8 Ru1 C2 C1 -23.6(3) no . . . . C8 Ru1 C2 C3 104.6(2) no . . . . C8 Ru1 C2 C9 -138.3(3) no . . . . C2 Ru1 C11 C12 -174.41(13) no . . . . C2 Ru1 C11 C18 -56.7(3) no . . . . C11 Ru1 C2 C1 169.73(13) no . . . . C11 Ru1 C2 C3 -62.05(17) no . . . . C11 Ru1 C2 C9 55.0(3) no . . . . C2 Ru1 C12 C11 9.1(3) no . . . . C2 Ru1 C12 C13 -110.2(3) no . . . . C12 Ru1 C2 C1 163.98(16) no . . . . C12 Ru1 C2 C3 -67.8(3) no . . . . C12 Ru1 C2 C9 49.2(4) no . . . . C2 Ru1 C15 C14 165.7(2) no . . . . C2 Ru1 C15 C16 45.23(19) no . . . . C15 Ru1 C2 C1 69.03(18) no . . . . C15 Ru1 C2 C3 -162.76(15) no . . . . C15 Ru1 C2 C9 -45.7(3) no . . . . C2 Ru1 C16 C15 -137.21(17) no . . . . C2 Ru1 C16 C17 101.9(3) no . . . . C16 Ru1 C2 C1 94.02(16) no . . . . C16 Ru1 C2 C3 -137.77(16) no . . . . C16 Ru1 C2 C9 -20.7(3) no . . . . C3 Ru1 C6 C5 0.32(19) no . . . . C3 Ru1 C6 C7 115.69(16) no . . . . C6 Ru1 C3 C2 -147.45(17) no . . . . C6 Ru1 C3 C4 -27.15(16) no . . . . C6 Ru1 C3 C10 100.2(3) no . . . . C3 Ru1 C7 C6 -61.12(17) no . . . . C3 Ru1 C7 C8 169.47(16) no . . . . C7 Ru1 C3 C2 -114.42(16) no . . . . C7 Ru1 C3 C4 5.88(19) no . . . . C7 Ru1 C3 C10 133.2(3) no . . . . C3 Ru1 C8 C7 -13.7(3) no . . . . C8 Ru1 C3 C2 -106.22(19) no . . . . C8 Ru1 C3 C4 14.1(3) no . . . . C8 Ru1 C3 C10 141.4(3) no . . . . C3 Ru1 C11 C12 154.90(14) no . . . . C3 Ru1 C11 C18 -87.3(2) no . . . . C11 Ru1 C3 C2 122.58(15) no . . . . C11 Ru1 C3 C4 -117.12(18) no . . . . C11 Ru1 C3 C10 10.2(3) no . . . . C3 Ru1 C12 C11 -30.1(2) no . . . . C3 Ru1 C12 C13 -149.46(18) no . . . . C12 Ru1 C3 C2 140.16(15) no . . . . C12 Ru1 C3 C4 -99.55(19) no . . . . C12 Ru1 C3 C10 27.8(3) no . . . . C3 Ru1 C15 C14 149.74(18) no . . . . C3 Ru1 C15 C16 29.2(3) no . . . . C15 Ru1 C3 C2 26.9(3) no . . . . C15 Ru1 C3 C4 147.15(19) no . . . . C15 Ru1 C3 C10 -85.5(3) no . . . . C3 Ru1 C16 C15 -161.34(14) no . . . . C3 Ru1 C16 C17 77.8(3) no . . . . C16 Ru1 C3 C2 44.51(17) no . . . . C16 Ru1 C3 C4 164.80(16) no . . . . C16 Ru1 C3 C10 -67.9(3) no . . . . C6 Ru1 C7 C8 -129.4(3) no . . . . C7 Ru1 C6 C5 -115.4(4) no . . . . C6 Ru1 C8 C7 30.70(15) no . . . . C8 Ru1 C6 C5 -145.9(3) no . . . . C8 Ru1 C6 C7 -30.56(15) no . . . . C6 Ru1 C11 C12 78.98(15) no . . . . C6 Ru1 C11 C18 -163.3(2) no . . . . C11 Ru1 C6 C5 89.6(2) no . . . . C11 Ru1 C6 C7 -155.02(15) no . . . . C6 Ru1 C12 C11 -98.71(15) no . . . . C6 Ru1 C12 C13 141.9(3) no . . . . C12 Ru1 C6 C5 126.1(3) no . . . . C12 Ru1 C6 C7 -118.52(16) no . . . . C6 Ru1 C15 C14 -39.3(4) no . . . . C6 Ru1 C15 C16 -159.80(16) no . . . . C15 Ru1 C6 C5 -173.90(18) no . . . . C15 Ru1 C6 C7 -58.5(3) no . . . . C7 Ru1 C8 C7 -0(13498810) no . . . . C8 Ru1 C7 C6 129.4(3) no . . . . C7 Ru1 C11 C12 61.3(2) no . . . . C7 Ru1 C11 C18 179.03(18) no . . . . C11 Ru1 C7 C6 30.2(3) no . . . . C11 Ru1 C7 C8 -99.18(18) no . . . . C7 Ru1 C12 C11 -131.44(16) no . . . . C7 Ru1 C12 C13 109.2(3) no . . . . C12 Ru1 C7 C6 62.76(18) no . . . . C12 Ru1 C7 C8 -66.65(18) no . . . . C7 Ru1 C15 C14 -74.2(3) no . . . . C7 Ru1 C15 C16 165.27(15) no . . . . C15 Ru1 C7 C6 144.51(15) no . . . . C15 Ru1 C7 C8 15.1(3) no . . . . C7 Ru1 C16 C15 -27.2(4) no . . . . C7 Ru1 C16 C17 -148.1(3) no . . . . C16 Ru1 C7 C6 162.0(3) no . . . . C16 Ru1 C7 C8 32.6(4) no . . . . C8 Ru1 C11 C12 17.4(2) no . . . . C8 Ru1 C11 C18 135.2(2) no . . . . C11 Ru1 C8 C7 104.90(18) no . . . . C8 Ru1 C12 C11 -165.07(17) no . . . . C8 Ru1 C12 C13 75.6(3) no . . . . C12 Ru1 C8 C7 115.33(18) no . . . . C8 Ru1 C15 C14 -65.1(3) no . . . . C8 Ru1 C15 C16 174.42(19) no . . . . C15 Ru1 C8 C7 -166.2(2) no . . . . C8 Ru1 C16 C15 -6.1(3) no . . . . C8 Ru1 C16 C17 -127.0(3) no . . . . C16 Ru1 C8 C7 -162.58(15) no . . . . C11 Ru1 C12 C13 -119.3(3) no . . . . C12 Ru1 C11 C18 117.7(3) no . . . . C11 Ru1 C15 C14 55.7(3) no . . . . C11 Ru1 C15 C16 -64.78(17) no . . . . C15 Ru1 C11 C12 -63.45(16) no . . . . C15 Ru1 C11 C18 54.3(3) no . . . . C11 Ru1 C16 C15 113.15(18) no . . . . C11 Ru1 C16 C17 -7.7(3) no . . . . C16 Ru1 C11 C12 -96.37(16) no . . . . C16 Ru1 C11 C18 21.4(2) no . . . . C12 Ru1 C15 C14 22.3(2) no . . . . C12 Ru1 C15 C16 -98.19(17) no . . . . C15 Ru1 C12 C11 114.12(17) no . . . . C15 Ru1 C12 C13 -5.2(2) no . . . . C12 Ru1 C16 C15 76.25(17) no . . . . C12 Ru1 C16 C17 -44.6(3) no . . . . C16 Ru1 C12 C11 78.27(16) no . . . . C16 Ru1 C12 C13 -41.1(3) no . . . . C15 Ru1 C16 C17 -120.8(4) no . . . . C16 Ru1 C15 C14 120.5(4) no . . . . Ru1 C1 C2 C3 -60.5(3) no . . . . Ru1 C1 C2 C9 118.7(3) no . . . . Ru1 C2 C3 C4 -91.2(3) no . . . . Ru1 C2 C3 C10 117.3(3) no . . . . C1 C2 C3 Ru1 56.2(3) no . . . . C1 C2 C3 C4 -35.0(5) no . . . . C1 C2 C3 C10 173.5(3) no . . . . C9 C2 C3 Ru1 -123.0(4) no . . . . C9 C2 C3 C4 145.8(3) no . . . . C9 C2 C3 C10 -5.7(5) no . . . . Ru1 C3 C4 C5 53.0(3) no . . . . C2 C3 C4 C5 124.6(4) no . . . . C10 C3 C4 C5 -81.7(4) no . . . . C3 C4 C5 C6 -55.4(4) no . . . . C4 C5 C6 Ru1 27.3(4) no . . . . C4 C5 C6 C7 -51.8(5) no . . . . Ru1 C6 C7 C8 59.1(3) no . . . . C5 C6 C7 Ru1 107.7(4) no . . . . C5 C6 C7 C8 166.7(3) no . . . . Ru1 C7 C8 Ru1 0(13508183) no . . . . C6 C7 C8 Ru1 -59.8(4) no . . . . Ru1 C11 C12 C13 107.8(3) no . . . . Ru1 C11 C18 C17 -32.2(4) no . . . . C12 C11 C18 C17 50.5(5) no . . . . C18 C11 C12 Ru1 -106.3(4) no . . . . C18 C11 C12 C13 1.6(5) no . . . . Ru1 C12 C13 C14 -12.5(4) no . . . . C11 C12 C13 C14 -95.4(4) no . . . . C12 C13 C14 C15 31.7(5) no . . . . C13 C14 C15 Ru1 -36.0(5) no . . . . C13 C14 C15 C16 45.9(6) no . . . . Ru1 C15 C16 C17 106.0(3) no . . . . C14 C15 C16 Ru1 -104.3(4) no . . . . C14 C15 C16 C17 1.7(6) no . . . . Ru1 C16 C17 C18 -7.2(5) no . . . . C15 C16 C17 C18 -90.9(5) no . . . . C16 C17 C18 C11 25.6(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 C1 C4 3.018(6) no . . C4 C7 2.942(6) no . . C5 C10 3.221(7) no . . C8 C13 3.526(7) no . . C8 C14 3.155(7) no . . C9 C10 2.922(7) no . . C9 C16 3.052(7) no . . C10 C11 3.352(6) no . . C11 C14 3.465(6) no . . C12 C17 3.053(6) no . . C13 C16 3.047(6) no . . C13 C17 3.004(7) no . . C13 C18 3.043(7) no . . C14 C17 3.115(7) no . . C15 C18 3.450(6) no . . Ru1 H3 3.28(4) no . . Ru1 H13 3.52(4) no . . Ru1 H14 3.59(4) no . . Ru1 H21 3.51(4) no . . Ru1 H27 3.40(4) no . . C1 H3 2.67(4) no . . C1 H8 2.68(4) no . . C1 H9 3.27(4) no . . C1 H11 3.20(5) no . . C1 H12 2.63(5) no . . C1 H13 3.26(4) no . . C1 H23 3.04(3) no . . C1 H24 2.72(3) no . . C2 H3 2.66(4) no . . C2 H4 3.16(4) no . . C2 H8 3.47(4) no . . C2 H14 2.74(4) no . . C2 H15 2.98(5) no . . C2 H16 3.28(5) no . . C2 H24 2.64(3) no . . C3 H1 2.73(4) no . . C3 H2 3.24(3) no . . C3 H5 3.29(3) no . . C3 H6 2.77(5) no . . C3 H7 3.56(3) no . . C3 H8 3.33(4) no . . C3 H11 2.82(5) no . . C3 H12 3.29(5) no . . C3 H13 2.87(4) no . . C3 H17 3.07(3) no . . C3 H27 3.50(4) no . . C4 H1 2.77(3) no . . C4 H7 3.30(3) no . . C4 H8 2.77(4) no . . C4 H14 3.38(5) no . . C4 H15 2.75(5) no . . C4 H16 2.63(5) no . . C5 H8 2.68(4) no . . C5 H16 2.92(5) no . . C5 H17 3.39(3) no . . C6 H1 3.41(3) no . . C6 H3 2.72(4) no . . C6 H4 3.30(4) no . . C6 H9 3.24(4) no . . C6 H10 2.75(4) no . . C6 H17 2.92(3) no . . C6 H18 2.64(3) no . . C7 H1 2.64(3) no . . C7 H3 2.75(4) no . . C7 H5 2.85(3) no . . C7 H6 3.37(4) no . . C7 H18 3.23(3) no . . C8 H1 3.20(3) no . . C8 H7 2.58(4) no . . C8 H18 2.98(3) no . . C8 H21 2.83(4) no . . C8 H23 2.85(4) no . . C9 H1 3.36(4) no . . C9 H2 2.64(3) no . . C9 H14 2.70(4) no . . C9 H15 3.18(5) no . . C9 H24 2.47(3) no . . C9 H25 3.37(4) no . . C9 H27 3.48(4) no . . C10 H3 3.32(4) no . . C10 H4 2.54(4) no . . C10 H6 2.97(4) no . . C10 H11 2.96(4) no . . C10 H13 2.90(4) no . . C10 H17 2.99(3) no . . C10 H27 3.02(4) no . . C11 H7 2.94(4) no . . C11 H14 3.11(4) no . . C11 H16 3.29(5) no . . C11 H19 3.29(5) no . . C11 H20 2.62(4) no . . C11 H24 3.46(4) no . . C11 H25 3.26(4) no . . C11 H26 2.99(4) no . . C12 H7 2.52(4) no . . C12 H10 2.66(4) no . . C12 H21 3.06(4) no . . C12 H22 3.33(4) no . . C12 H26 3.20(4) no . . C12 H27 3.25(4) no . . C12 H28 2.80(4) no . . C13 H10 2.99(4) no . . C13 H17 3.29(3) no . . C13 H23 3.35(4) no . . C13 H26 2.71(4) no . . C13 H28 3.07(4) no . . C14 H9 3.29(4) no . . C14 H10 2.82(4) no . . C14 H18 3.20(3) no . . C14 H24 3.31(4) no . . C14 H26 2.77(4) no . . C15 H2 3.09(3) no . . C15 H9 2.90(4) no . . C15 H10 3.01(4) no . . C15 H18 3.59(3) no . . C15 H19 3.36(5) no . . C15 H20 2.97(4) no . . C15 H25 3.25(4) no . . C15 H26 2.64(4) no . . C16 H2 2.93(3) no . . C16 H12 3.02(5) no . . C16 H13 2.86(4) no . . C16 H17 3.60(3) no . . C16 H20 3.14(4) no . . C16 H21 3.36(4) no . . C16 H22 2.89(4) no . . C16 H27 3.00(4) no . . C16 H28 3.32(4) no . . C17 H13 3.01(4) no . . C17 H17 3.31(3) no . . C17 H20 2.62(3) no . . C17 H22 3.27(4) no . . C17 H23 3.43(4) no . . C18 H13 3.26(4) no . . C18 H14 3.05(4) no . . C18 H18 3.38(3) no . . C18 H20 2.63(3) no . . C18 H24 3.11(4) no . . H1 H3 2.14(5) no . . H1 H4 3.52(5) no . . H1 H8 2.13(5) no . . H1 H9 3.16(5) no . . H1 H12 3.47(6) no . . H2 H3 3.52(5) no . . H2 H8 3.37(5) no . . H2 H9 3.49(5) no . . H2 H11 3.32(6) no . . H2 H12 2.39(6) no . . H2 H13 3.33(5) no . . H2 H23 2.74(5) no . . H2 H24 2.45(5) no . . H3 H5 2.28(5) no . . H3 H6 2.93(6) no . . H3 H8 2.31(5) no . . H3 H15 3.47(6) no . . H3 H16 3.57(6) no . . H4 H5 2.31(5) no . . H4 H6 2.39(5) no . . H4 H14 3.50(6) no . . H4 H15 2.42(6) no . . H4 H16 2.61(6) no . . H5 H7 2.67(5) no . . H5 H8 2.84(5) no . . H6 H7 2.40(5) no . . H6 H15 3.49(6) no . . H6 H16 2.40(6) no . . H6 H17 3.01(5) no . . H7 H8 2.71(5) no . . H7 H9 3.47(5) no . . H7 H10 2.54(5) no . . H7 H17 2.70(5) no . . H7 H18 1.93(5) no . . H8 H9 2.22(5) no . . H8 H10 2.76(5) no . . H9 H21 2.80(6) no . . H9 H23 2.59(6) no . . H10 H18 2.48(5) no . . H10 H19 3.06(6) no . . H10 H21 2.39(6) no . . H10 H23 3.17(5) no . . H11 H14 2.84(6) no . . H11 H15 2.87(6) no . . H11 H24 3.49(6) no . . H12 H14 3.59(6) no . . H12 H24 2.25(6) no . . H12 H25 3.43(6) no . . H13 H14 2.37(6) no . . H13 H15 3.28(6) no . . H13 H24 2.38(5) no . . H13 H25 2.64(6) no . . H13 H27 2.76(6) no . . H14 H17 2.88(5) no . . H14 H27 2.26(6) no . . H16 H17 2.70(5) no . . H16 H27 3.21(6) no . . H17 H18 2.20(4) no . . H17 H20 3.36(5) no . . H17 H27 2.24(5) no . . H17 H28 2.46(5) no . . H18 H19 2.22(5) no . . H18 H20 2.71(5) no . . H18 H21 3.46(5) no . . H18 H28 3.54(5) no . . H19 H21 2.37(6) no . . H19 H22 2.59(6) no . . H20 H21 2.93(6) no . . H20 H22 2.36(5) no . . H20 H25 3.50(5) no . . H20 H26 2.19(5) no . . H20 H27 3.59(5) no . . H20 H28 2.43(5) no . . H21 H23 2.26(5) no . . H22 H23 2.43(5) no . . H22 H24 3.56(5) no . . H22 H26 2.72(5) no . . H23 H24 2.27(5) no . . H23 H26 3.47(5) no . . H24 H25 2.15(5) no . . H24 H26 2.57(5) no . . H24 H27 3.33(5) no . . H25 H27 2.22(5) no . . H25 H28 2.55(5) no . . H26 H27 2.78(5) no . . H26 H28 2.26(5) no . . C1 H12 3.59(5) no . 8_455 C1 H24 3.06(3) no . 8_455 C1 H25 3.47(4) no . 8_455 C2 H9 3.54(4) no . 2_545 C2 H10 3.06(4) no . 2_545 C3 H10 3.06(4) no . 2_545 C4 H10 3.05(4) no . 2_545 C4 H16 3.54(5) no . 6_465 C4 H18 3.42(3) no . 2_545 C4 H19 3.17(4) no . 2_545 C5 H14 3.50(4) no . 6_465 C5 H15 3.35(5) no . 6_465 C5 H16 3.58(5) no . 6_465 C5 H28 3.59(4) no . 1_455 C5 H28 3.19(4) no . 5_675 C6 H15 3.38(5) no . 2_555 C6 H17 3.40(3) no . 5_675 C6 H28 3.43(4) no . 5_675 C7 H11 3.24(5) no . 2_555 C7 H15 3.34(5) no . 2_555 C7 H25 3.59(4) no . 1_455 C7 H26 3.37(4) no . 1_455 C7 H28 3.48(4) no . 1_455 C8 H4 3.60(4) no . 2_555 C8 H11 2.80(5) no . 2_555 C8 H15 3.40(5) no . 2_555 C8 H22 3.58(4) no . 8_455 C9 H9 3.35(4) no . 2_545 C9 H10 3.43(4) no . 2_545 C9 H20 3.13(4) no . 2_645 C9 H21 3.30(4) no . 7_645 C9 H22 3.19(4) no . 2_645 C9 H22 3.58(4) no . 7_645 C10 H4 3.33(4) no . 6_565 C10 H5 3.19(3) no . 6_565 C10 H6 3.55(4) no . 6_565 C10 H10 3.55(4) no . 2_545 C10 H18 3.55(3) no . 5_675 C11 H6 3.05(4) no . 5_675 C11 H7 3.24(4) no . 5_675 C11 H17 3.07(3) no . 5_675 C11 H18 3.42(3) no . 5_675 C12 H4 3.34(4) no . 2_555 C12 H6 3.04(5) no . 5_675 C12 H16 3.39(5) no . 5_675 C12 H17 3.18(3) no . 5_675 C13 H3 3.39(4) no . 2_555 C13 H4 3.50(4) no . 2_555 C13 H6 3.30(5) no . 5_675 C13 H11 3.47(5) no . 2_655 C13 H13 2.97(4) no . 2_655 C13 H14 3.58(4) no . 2_655 C14 H9 3.33(4) no . 8_555 C14 H12 3.24(5) no . 7_655 C14 H13 3.23(4) no . 2_655 C15 H9 3.11(4) no . 8_555 C16 H1 3.37(3) no . 8_555 C16 H2 3.20(3) no . 8_555 C16 H9 3.54(4) no . 8_555 C17 H2 3.26(3) no . 8_555 C17 H8 3.14(4) no . 1_655 C17 H23 3.47(4) no . 8_555 C18 H5 3.42(3) no . 1_655 C18 H6 3.32(4) no . 5_675 C18 H7 3.43(4) no . 5_675 C18 H8 3.55(4) no . 1_655 H1 C16 3.37(3) no . 8_455 H1 H10 3.52(5) no . 2_545 H1 H12 3.11(6) no . 8_455 H1 H21 3.15(5) no . 2_545 H1 H24 2.68(5) no . 8_455 H1 H25 3.50(6) no . 1_455 H2 C16 3.20(3) no . 8_455 H2 C17 3.26(3) no . 8_455 H2 H12 3.35(6) no . 8_455 H2 H13 3.56(5) no . 8_455 H2 H21 3.50(5) no . 7_645 H2 H22 3.34(5) no . 7_645 H2 H24 2.69(5) no . 8_455 H2 H25 2.64(5) no . 8_455 H2 H26 3.38(5) no . 8_455 H3 C13 3.39(4) no . 2_545 H3 H10 2.88(5) no . 2_545 H3 H18 3.41(5) no . 2_545 H3 H19 2.58(5) no . 2_545 H3 H21 3.11(5) no . 2_545 H3 H25 3.33(5) no . 1_455 H4 C8 3.60(4) no . 2_545 H4 C10 3.33(4) no . 6_465 H4 C12 3.34(4) no . 2_545 H4 C13 3.50(4) no . 2_545 H4 H7 3.21(5) no . 2_545 H4 H10 2.71(5) no . 2_545 H4 H14 3.09(5) no . 6_465 H4 H15 3.54(6) no . 6_465 H4 H16 2.82(6) no . 6_465 H4 H18 2.56(5) no . 2_545 H4 H19 2.82(5) no . 2_545 H5 C10 3.19(3) no . 6_465 H5 C18 3.42(3) no . 1_455 H5 H14 3.22(5) no . 6_465 H5 H15 2.67(5) no . 6_465 H5 H16 3.06(6) no . 6_465 H5 H27 3.23(5) no . 1_455 H5 H28 2.85(5) no . 1_455 H5 H28 3.17(5) no . 5_675 H6 C10 3.55(4) no . 6_465 H6 C11 3.05(4) no . 5_675 H6 C12 3.04(5) no . 5_675 H6 C13 3.30(5) no . 5_675 H6 C18 3.32(4) no . 5_675 H6 H14 3.11(6) no . 6_465 H6 H15 3.27(6) no . 6_465 H6 H17 3.05(5) no . 5_675 H6 H18 3.06(6) no . 5_675 H6 H19 3.28(6) no . 5_675 H6 H20 2.88(6) no . 5_675 H6 H28 2.64(6) no . 5_675 H7 C11 3.24(4) no . 5_675 H7 C18 3.43(4) no . 5_675 H7 H4 3.21(5) no . 2_555 H7 H15 2.89(6) no . 2_555 H7 H17 2.72(5) no . 5_675 H7 H27 3.37(5) no . 5_675 H7 H28 3.01(5) no . 5_675 H8 C17 3.14(4) no . 1_455 H8 C18 3.55(4) no . 1_455 H8 H11 3.34(6) no . 2_555 H8 H23 3.41(5) no . 8_455 H8 H25 2.83(6) no . 1_455 H8 H26 2.82(5) no . 1_455 H8 H28 3.17(5) no . 1_455 H9 C2 3.54(4) no . 2_555 H9 C9 3.35(4) no . 2_555 H9 C14 3.33(4) no . 8_455 H9 C15 3.11(4) no . 8_455 H9 C16 3.54(4) no . 8_455 H9 H11 2.58(6) no . 2_555 H9 H12 3.49(6) no . 2_555 H9 H22 2.70(6) no . 8_455 H9 H23 2.88(5) no . 8_455 H10 C2 3.06(4) no . 2_555 H10 C3 3.06(4) no . 2_555 H10 C4 3.05(4) no . 2_555 H10 C9 3.43(4) no . 2_555 H10 C10 3.55(4) no . 2_555 H10 H1 3.52(5) no . 2_555 H10 H3 2.88(5) no . 2_555 H10 H4 2.71(5) no . 2_555 H10 H11 2.83(6) no . 2_555 H10 H15 2.98(6) no . 2_555 H11 C7 3.24(5) no . 2_545 H11 C8 2.80(5) no . 2_545 H11 C13 3.47(5) no . 2_645 H11 H8 3.34(6) no . 2_545 H11 H9 2.58(6) no . 2_545 H11 H10 2.83(6) no . 2_545 H11 H20 2.75(6) no . 2_645 H11 H21 3.27(6) no . 7_645 H11 H22 3.11(6) no . 2_645 H11 H22 3.37(6) no . 7_645 H11 H23 3.16(5) no . 7_645 H11 H26 2.91(6) no . 2_645 H12 C1 3.59(5) no . 8_555 H12 C14 3.24(5) no . 7_645 H12 H1 3.11(6) no . 8_555 H12 H2 3.35(6) no . 8_555 H12 H9 3.49(6) no . 2_545 H12 H20 3.59(6) no . 2_645 H12 H21 2.49(6) no . 7_645 H12 H22 3.00(6) no . 2_645 H12 H22 3.01(6) no . 7_645 H12 H23 3.43(6) no . 7_645 H13 C13 2.97(4) no . 2_645 H13 C14 3.23(4) no . 2_645 H13 H2 3.56(5) no . 8_555 H13 H19 2.84(6) no . 2_645 H13 H20 2.58(5) no . 2_645 H13 H22 2.73(6) no . 2_645 H14 C5 3.50(4) no . 6_565 H14 C13 3.58(4) no . 2_645 H14 H4 3.09(5) no . 6_565 H14 H5 3.22(5) no . 6_565 H14 H6 3.11(6) no . 6_565 H14 H19 3.24(6) no . 2_645 H14 H20 2.97(6) no . 2_645 H15 C5 3.35(5) no . 6_565 H15 C6 3.38(5) no . 2_545 H15 C7 3.34(5) no . 2_545 H15 C8 3.40(5) no . 2_545 H15 H4 3.54(6) no . 6_565 H15 H5 2.67(5) no . 6_565 H15 H6 3.27(6) no . 6_565 H15 H7 2.89(6) no . 2_545 H15 H10 2.98(6) no . 2_545 H15 H20 3.53(6) no . 2_645 H16 C4 3.54(5) no . 6_565 H16 C5 3.58(5) no . 6_565 H16 C12 3.39(5) no . 5_675 H16 H4 2.82(6) no . 6_565 H16 H5 3.06(6) no . 6_565 H16 H18 2.72(6) no . 5_675 H16 H19 3.14(6) no . 5_675 H17 C6 3.40(3) no . 5_675 H17 C11 3.07(3) no . 5_675 H17 C12 3.18(3) no . 5_675 H17 H6 3.05(5) no . 5_675 H17 H7 2.72(5) no . 5_675 H17 H17 2.40(4) no . 5_675 H17 H18 2.57(5) no . 5_675 H18 C4 3.42(3) no . 2_555 H18 C10 3.55(3) no . 5_675 H18 C11 3.42(3) no . 5_675 H18 H3 3.41(5) no . 2_555 H18 H4 2.56(5) no . 2_555 H18 H6 3.06(6) no . 5_675 H18 H16 2.72(6) no . 5_675 H18 H17 2.57(5) no . 5_675 H19 C4 3.17(4) no . 2_555 H19 H3 2.58(5) no . 2_555 H19 H4 2.82(5) no . 2_555 H19 H6 3.28(6) no . 5_675 H19 H13 2.84(6) no . 2_655 H19 H14 3.24(6) no . 2_655 H19 H16 3.14(6) no . 5_675 H19 H25 3.31(6) no . 2_655 H19 H27 3.06(6) no . 2_655 H20 C9 3.13(4) no . 2_655 H20 H6 2.88(6) no . 5_675 H20 H11 2.75(6) no . 2_655 H20 H12 3.59(6) no . 2_655 H20 H13 2.58(5) no . 2_655 H20 H14 2.97(6) no . 2_655 H20 H15 3.53(6) no . 2_655 H21 C9 3.30(4) no . 7_655 H21 H1 3.15(5) no . 2_555 H21 H2 3.50(5) no . 7_655 H21 H3 3.11(5) no . 2_555 H21 H11 3.27(6) no . 7_655 H21 H12 2.49(6) no . 7_655 H22 C8 3.58(4) no . 8_555 H22 C9 3.19(4) no . 2_655 H22 C9 3.58(4) no . 7_655 H22 H2 3.34(5) no . 7_655 H22 H9 2.70(6) no . 8_555 H22 H11 3.11(6) no . 2_655 H22 H11 3.37(6) no . 7_655 H22 H12 3.00(6) no . 2_655 H22 H12 3.01(6) no . 7_655 H22 H13 2.73(6) no . 2_655 H22 H23 3.58(5) no . 8_555 H23 C17 3.47(4) no . 8_455 H23 H8 3.41(5) no . 8_555 H23 H9 2.88(5) no . 8_555 H23 H11 3.16(5) no . 7_655 H23 H12 3.43(6) no . 7_655 H23 H22 3.58(5) no . 8_455 H23 H25 3.31(5) no . 8_455 H23 H26 2.86(5) no . 8_455 H24 C1 3.06(3) no . 8_555 H24 H1 2.68(5) no . 8_555 H24 H2 2.69(5) no . 8_555 H25 C1 3.47(4) no . 8_555 H25 C7 3.59(4) no . 1_655 H25 H1 3.50(6) no . 1_655 H25 H2 2.64(5) no . 8_555 H25 H3 3.33(5) no . 1_655 H25 H8 2.83(6) no . 1_655 H25 H19 3.31(6) no . 2_645 H25 H23 3.31(5) no . 8_555 H26 C7 3.37(4) no . 1_655 H26 H2 3.38(5) no . 8_555 H26 H8 2.82(5) no . 1_655 H26 H11 2.91(6) no . 2_655 H26 H23 2.86(5) no . 8_555 H27 H5 3.23(5) no . 1_655 H27 H7 3.37(5) no . 5_675 H27 H19 3.06(6) no . 2_645 H28 C5 3.59(4) no . 1_655 H28 C5 3.19(4) no . 5_675 H28 C6 3.43(4) no . 5_675 H28 C7 3.48(4) no . 1_655 H28 H5 2.85(5) no . 1_655 H28 H5 3.17(5) no . 5_675 H28 H6 2.64(6) no . 5_675 H28 H7 3.01(5) no . 5_675 H28 H8 3.17(5) no . 1_655 _database_code_depnum_ccdc_archive 'CCDC 935364'