Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global #=============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Oct 16 16:34:03 2003' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; _journal_coden_Cambridge 222 loop_ _publ_author_name 'Aldrik H. Velders' 'Anna C.G. Hotze' 'Huub Kooijman' 'Jan Reedijk' 'Anthony L. Spek' 'van der Schilden,Karlijn' _publ_contact_author_name 'Dr Aldrik H. Velders' _publ_contact_author_address ; Gorlaeus Laboratories Leiden University PO Box 9502 Leiden NETHERLANDS ; _publ_contact_author_email A.VELDERS@CHEM.LEIDENUNIV.NL _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Dichlorobis(2-phenylazopyridine)ruthenium(II) complexes: characterisation, spectroscopic and structural properties of four isomers ; # 4. TEXT _publ_section_references ; Nonius (1998). Collect Software, Nonius B.V., Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G"ottingen, Germany, 1997. Sheldrick, G.M. SHELXS86. Program for Crystal Structure solution. University of G"ottingen, Germany, 1986. Spek, A.L. (2003). PLATON, A multi-purpose crystallographic tool, Utrecht University, The Netherlands. Internet: http://www.cryst.chem.uu.nl/platon/ Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers,Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; This work was supported in part (ALS) by the Council for the Chemical Sciences of the Netherlands Organization for Scientific Research (CW-NWO). ; #=============================================================================== data_delta-Cl _database_code_depnum_ccdc_archive 'CCDC 222437' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H18 Cl2 N6 Ru, C6 H6' _chemical_formula_structural ? _chemical_formula_sum 'C28 H24 Cl2 N6 Ru' _chemical_formula_iupac ? _chemical_formula_weight 616.50 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _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 9.175(3) _cell_length_b 9.7409(18) _cell_length_c 15.8783(17) _cell_angle_alpha 90 _cell_angle_beta 109.957(12) _cell_angle_gamma 90 _cell_volume 1333.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used 428 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 0.817 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 8545 _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_sigmaI/netI 0.0798 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 27.53 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measured_fraction_theta_full 0.966 _diffrn_reflns_reduction_process ; ? ; _reflns_number_total 2962 _reflns_number_gt 1991 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+0.53P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 2962 _refine_ls_number_parameters 169 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0815 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0946 _refine_ls_wR_factor_gt 0.0839 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.603 _refine_diff_density_min -0.986 _refine_diff_density_rms 0.085 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Ru1 Ru Uani 0.50000 0.50000 0.50000 1.000 0.0231(1) . . Cl1 Cl Uani 0.49270(10) 0.25532(7) 0.49938(6) 1.000 0.0288(3) . . N1 N Uani 0.6948(3) 0.4920(2) 0.61333(16) 1.000 0.0243(8) . . N7 N Uani 0.8110(3) 0.4400(3) 0.50577(19) 1.000 0.0300(9) . . N8 N Uani 0.6779(3) 0.4806(2) 0.45362(17) 1.000 0.0243(9) . . C2 C Uani 0.8214(4) 0.4444(3) 0.5957(2) 1.000 0.0301(11) . . C3 C Uani 0.9596(4) 0.4116(4) 0.6614(2) 1.000 0.0399(14) . . C4 C Uani 0.9739(5) 0.4328(4) 0.7502(2) 1.000 0.0447(14) . . C5 C Uani 0.8501(4) 0.4903(3) 0.7687(2) 1.000 0.0371(11) . . C6 C Uani 0.7149(4) 0.5175(3) 0.6999(2) 1.000 0.0291(11) . . C9 C Uani 0.6664(4) 0.4868(3) 0.3609(2) 1.000 0.0253(10) . . C10 C Uani 0.6096(4) 0.6045(3) 0.3128(2) 1.000 0.0319(11) . . C11 C Uani 0.5906(4) 0.6095(3) 0.2229(2) 1.000 0.0330(14) . . C12 C Uani 0.6234(4) 0.4958(3) 0.1802(2) 1.000 0.0309(11) . . C13 C Uani 0.6823(4) 0.3780(3) 0.2294(2) 1.000 0.0345(14) . . C14 C Uani 0.7071(4) 0.3718(3) 0.3205(2) 1.000 0.0319(11) . . C20 C Uani -0.0157(4) 0.6410(4) 0.0016(2) 1.000 0.0377(14) . . C21 C Uani 0.1186(4) 0.5847(4) -0.0045(2) 1.000 0.0368(14) . . C22 C Uani 0.1346(4) 0.4439(4) -0.0060(2) 1.000 0.0378(12) . . H3 H Uiso 1.04350 0.37520 0.64630 1.000 0.0480 calc R H4 H Uiso 1.06640 0.40850 0.79720 1.000 0.0530 calc R H5 H Uiso 0.85880 0.51070 0.82870 1.000 0.0450 calc R H6 H Uiso 0.63120 0.55650 0.71410 1.000 0.0350 calc R H10 H Uiso 0.58380 0.68180 0.34140 1.000 0.0380 calc R H11 H Uiso 0.55470 0.69160 0.19000 1.000 0.0400 calc R H12 H Uiso 0.60580 0.49830 0.11770 1.000 0.0370 calc R H13 H Uiso 0.70600 0.30050 0.20010 1.000 0.0420 calc R H14 H Uiso 0.75020 0.29220 0.35450 1.000 0.0380 calc R H20 H Uiso -0.02670 0.73790 0.00270 1.000 0.0450 calc R H21 H Uiso 0.19980 0.64270 -0.00760 1.000 0.0440 calc R H22 H Uiso 0.22700 0.40500 -0.01000 1.000 0.0450 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0283(2) 0.0229(2) 0.0190(2) 0.0000(2) 0.0092(2) -0.0018(2) Cl1 0.0382(5) 0.0235(4) 0.0269(4) -0.0008(4) 0.0139(4) -0.0024(4) N1 0.0284(15) 0.0231(13) 0.0210(13) -0.0004(12) 0.0078(12) -0.0036(13) N7 0.0298(18) 0.0346(15) 0.0261(16) -0.0009(13) 0.0103(14) -0.0024(14) N8 0.0282(16) 0.0256(16) 0.0215(13) 0.0007(12) 0.0118(12) -0.0013(13) C2 0.031(2) 0.0327(18) 0.029(2) -0.0004(16) 0.0134(18) -0.0031(17) C3 0.029(2) 0.059(3) 0.032(2) -0.0001(18) 0.0108(19) 0.0025(19) C4 0.031(2) 0.066(3) 0.030(2) 0.0021(19) 0.0013(19) -0.005(2) C5 0.041(2) 0.048(2) 0.0209(16) -0.0015(19) 0.0087(16) -0.003(2) C6 0.033(2) 0.032(2) 0.0238(17) -0.0021(15) 0.0117(16) -0.0033(16) C9 0.0254(17) 0.0325(19) 0.0196(15) -0.0020(15) 0.0099(14) -0.0045(16) C10 0.041(2) 0.0281(19) 0.031(2) 0.0004(15) 0.0180(19) 0.0027(16) C11 0.045(3) 0.0282(19) 0.029(2) 0.0054(15) 0.0169(19) 0.0024(17) C12 0.036(2) 0.0345(18) 0.0243(17) 0.0048(18) 0.0131(16) -0.0005(18) C13 0.049(3) 0.030(2) 0.029(2) -0.0075(16) 0.0193(19) 0.0006(17) C14 0.039(2) 0.0290(19) 0.028(2) 0.0024(15) 0.0120(18) 0.0008(16) C20 0.049(3) 0.038(2) 0.0259(19) -0.0009(17) 0.0124(19) 0.0025(19) C21 0.038(3) 0.046(2) 0.026(2) -0.0041(17) 0.0104(18) -0.0131(19) C22 0.034(2) 0.052(2) 0.029(2) -0.0041(17) 0.0128(19) 0.005(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 Cl1 2.3843(10) . . yes Ru1 N1 2.060(3) . . yes Ru1 N8 2.016(3) . . yes Ru1 Cl1 2.3843(10) . 3_666 yes Ru1 N1 2.060(3) . 3_666 yes Ru1 N8 2.016(3) . 3_666 yes N1 C2 1.366(5) . . yes N1 C6 1.346(4) . . yes N7 N8 1.282(4) . . yes N7 C2 1.399(4) . . yes N8 C9 1.441(4) . . yes C2 C3 1.377(5) . . no C3 C4 1.386(4) . . no C4 C5 1.385(6) . . no C5 C6 1.370(5) . . no C9 C10 1.378(4) . . no C9 C14 1.403(4) . . no C10 C11 1.379(4) . . no C11 C12 1.384(4) . . no C12 C13 1.390(4) . . no C13 C14 1.387(4) . . no C3 H3 0.9496 . . no C4 H4 0.9491 . . no C5 H5 0.9495 . . no C6 H6 0.9503 . . no C10 H10 0.9501 . . no C11 H11 0.9505 . . no C12 H12 0.9498 . . no C13 H13 0.9501 . . no C14 H14 0.9504 . . no C20 C21 1.382(5) . . no C20 C22 1.390(5) . 3_565 no C21 C22 1.380(6) . . no C20 H20 0.9501 . . no C21 H21 0.9496 . . no C22 H22 0.9503 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Ru1 N1 88.89(6) . . . yes Cl1 Ru1 N8 85.98(6) . . . yes Cl1 Ru1 Cl1 180.00 . . 3_666 yes Cl1 Ru1 N1 91.11(6) . . 3_666 yes Cl1 Ru1 N8 94.02(6) . . 3_666 yes N1 Ru1 N8 75.30(11) . . . yes Cl1 Ru1 N1 91.11(6) 3_666 . . yes N1 Ru1 N1 180.00 . . 3_666 yes N1 Ru1 N8 104.70(11) . . 3_666 yes Cl1 Ru1 N8 94.02(6) 3_666 . . yes N1 Ru1 N8 104.70(11) 3_666 . . yes N8 Ru1 N8 180.00 . . 3_666 yes Cl1 Ru1 N1 88.89(6) 3_666 . 3_666 yes Cl1 Ru1 N8 85.98(6) 3_666 . 3_666 yes N1 Ru1 N8 75.30(11) 3_666 . 3_666 yes Ru1 N1 C2 112.27(19) . . . yes Ru1 N1 C6 131.4(2) . . . yes C2 N1 C6 116.3(3) . . . yes N8 N7 C2 111.6(3) . . . yes Ru1 N8 N7 120.3(2) . . . yes Ru1 N8 C9 125.7(2) . . . yes N7 N8 C9 113.2(3) . . . yes N1 C2 N7 117.0(3) . . . yes N1 C2 C3 123.5(3) . . . yes N7 C2 C3 119.4(3) . . . yes C2 C3 C4 118.6(4) . . . no C3 C4 C5 118.4(3) . . . no C4 C5 C6 119.6(3) . . . no N1 C6 C5 123.3(3) . . . yes N8 C9 C10 118.9(3) . . . yes N8 C9 C14 119.7(3) . . . yes C10 C9 C14 121.4(3) . . . no C9 C10 C11 119.6(3) . . . no C10 C11 C12 120.5(3) . . . no C11 C12 C13 119.6(3) . . . no C12 C13 C14 121.1(3) . . . no C9 C14 C13 117.9(3) . . . no C2 C3 H3 120.78 . . . no C4 C3 H3 120.60 . . . no C3 C4 H4 120.76 . . . no C5 C4 H4 120.80 . . . no C4 C5 H5 120.22 . . . no C6 C5 H5 120.18 . . . no N1 C6 H6 118.42 . . . no C5 C6 H6 118.24 . . . no C9 C10 H10 120.23 . . . no C11 C10 H10 120.19 . . . no C10 C11 H11 119.76 . . . no C12 C11 H11 119.77 . . . no C11 C12 H12 120.22 . . . no C13 C12 H12 120.22 . . . no C12 C13 H13 119.40 . . . no C14 C13 H13 119.52 . . . no C9 C14 H14 121.04 . . . no C13 C14 H14 121.09 . . . no C21 C20 C22 120.1(4) . . 3_565 no C20 C21 C22 119.9(4) . . . no C20 C22 C21 120.0(4) 3_565 . . no C21 C20 H20 119.89 . . . no C22 C20 H20 120.01 3_565 . . no C20 C21 H21 120.11 . . . no C22 C21 H21 120.02 . . . no C21 C22 H22 119.99 . . . no C20 C22 H22 119.98 3_565 . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl1 Ru1 N1 C2 70.54(18) . . . . no Cl1 Ru1 N1 C6 -105.1(2) . . . . no N8 Ru1 N1 C2 -15.60(18) . . . . no N8 Ru1 N1 C6 168.8(3) . . . . no Cl1 Ru1 N1 C2 -109.46(18) 3_666 . . . no Cl1 Ru1 N1 C6 74.9(2) 3_666 . . . no N8 Ru1 N1 C2 164.40(18) 3_666 . . . no N8 Ru1 N1 C6 -11.2(3) 3_666 . . . no Cl1 Ru1 N8 N7 -73.1(2) . . . . no Cl1 Ru1 N8 C9 96.1(2) . . . . no N1 Ru1 N8 N7 16.9(2) . . . . no N1 Ru1 N8 C9 -174.0(2) . . . . no Cl1 Ru1 N8 N7 107.0(2) 3_666 . . . no Cl1 Ru1 N8 C9 -83.9(2) 3_666 . . . no N1 Ru1 N8 N7 -163.1(2) 3_666 . . . no N1 Ru1 N8 C9 6.0(2) 3_666 . . . no Ru1 N1 C2 N7 14.4(3) . . . . no Ru1 N1 C2 C3 -170.7(3) . . . . no C6 N1 C2 N7 -169.2(3) . . . . no C6 N1 C2 C3 5.6(4) . . . . no Ru1 N1 C6 C5 171.5(2) . . . . no C2 N1 C6 C5 -4.0(4) . . . . no C2 N7 N8 Ru1 -13.7(3) . . . . no C2 N7 N8 C9 175.9(2) . . . . no N8 N7 C2 N1 -1.3(4) . . . . no N8 N7 C2 C3 -176.4(3) . . . . no Ru1 N8 C9 C10 59.8(4) . . . . no Ru1 N8 C9 C14 -117.7(3) . . . . no N7 N8 C9 C10 -130.4(3) . . . . no N7 N8 C9 C14 52.1(4) . . . . no N7 C2 C3 C4 172.1(3) . . . . no N1 C2 C3 C4 -2.6(5) . . . . no C2 C3 C4 C5 -2.1(6) . . . . no C3 C4 C5 C6 3.6(5) . . . . no C4 C5 C6 N1 -0.5(5) . . . . no N8 C9 C10 C11 -176.8(3) . . . . no C10 C9 C14 C13 -2.7(6) . . . . no C14 C9 C10 C11 0.7(6) . . . . no N8 C9 C14 C13 174.8(3) . . . . no C9 C10 C11 C12 2.1(6) . . . . no C10 C11 C12 C13 -2.8(6) . . . . no C11 C12 C13 C14 0.8(6) . . . . no C12 C13 C14 C9 1.9(5) . . . . no C22 C20 C21 C22 -0.2(5) 3_565 . . . no C21 C20 C22 C21 0.2(5) . . 3_565 3_565 no C20 C21 C22 C20 0.2(5) . . . 3_565 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 H10 3.3750 . . no Ru1 H10 3.3750 . 3_666 no Cl1 N1 3.120(3) . . no Cl1 N7 3.402(3) . . no Cl1 N8 3.012(3) . . no Cl1 C2 3.417(4) . . no Cl1 C11 3.636(3) . 2_645 no Cl1 N1 3.181(3) . 3_666 no Cl1 N8 3.228(3) . 3_666 no Cl1 C12 3.649(3) . 4_555 no Cl1 H21 2.9881 . 2_645 no Cl1 H12 3.0649 . 2_645 no Cl1 H10 2.9104 . 3_666 no Cl1 H11 2.9536 . 2_645 no Cl1 H12 3.0625 . 4_555 no Cl1 H22 2.8559 . 4_555 no N1 Cl1 3.120(3) . . no N1 N7 2.357(4) . . no N1 N8 2.490(4) . . no N1 Cl1 3.181(3) . 3_666 no N1 N8 3.227(4) . 3_666 no N7 Cl1 3.402(3) . . no N7 N1 2.357(4) . . no N8 N1 3.227(4) . 3_666 no N8 N1 2.490(4) . . no N8 C2 2.218(4) . . no N8 Cl1 3.012(3) . . no N8 Cl1 3.228(3) . 3_666 no N7 H20 2.8270 . 2_645 no N7 H21 2.8981 . 2_645 no N7 H14 2.6904 . . no C4 C12 3.545(6) . 3_766 no C4 C13 3.571(6) . 3_766 no C6 C9 3.297(5) . 3_666 no C6 C10 3.148(5) . 3_666 no C9 C6 3.297(5) . 3_666 no C10 C6 3.148(5) . 3_666 no C11 Cl1 3.636(3) . 2_655 no C12 C4 3.545(6) . 3_766 no C12 Cl1 3.649(3) . 4_554 no C13 C4 3.571(6) . 3_766 no C6 H13 3.0987 . 4_555 no C9 H6 2.6138 . 3_666 no C9 H3 3.0187 . 3_766 no C10 H3 3.0299 . 3_766 no C10 H6 2.6228 . 3_666 no C11 H6 3.0243 . 3_666 no C12 H4 2.8984 . 3_766 no C13 H10 3.0006 . 2_645 no C14 H11 2.9335 . 2_645 no C14 H6 3.0430 . 3_666 no C20 H5 2.9780 . 3_666 no C20 H5 2.8837 . 1_454 no C20 H14 3.0862 . 2_655 no C21 H5 2.8816 . 3_666 no C21 H14 3.0414 . 2_655 no C21 H5 2.9844 . 1_454 no C22 H5 3.0302 . 1_454 no C22 H5 2.8299 . 3_666 no C22 H4 2.9900 . 1_454 no H3 C9 3.0187 . 3_766 no H3 C10 3.0299 . 3_766 no H4 C22 2.9900 . 1_656 no H4 C12 2.8984 . 3_766 no H5 C22 3.0302 . 1_656 no H5 C20 2.9780 . 3_666 no H5 C21 2.8816 . 3_666 no H5 C22 2.8299 . 3_666 no H5 C20 2.8837 . 1_656 no H5 C21 2.9844 . 1_656 no H6 C10 2.6228 . 3_666 no H6 C9 2.6138 . 3_666 no H6 C14 3.0430 . 3_666 no H6 H11 2.5449 . 4_565 no H6 C11 3.0243 . 3_666 no H10 Ru1 3.3750 . . no H10 Cl1 2.9104 . 3_666 no H10 C13 3.0006 . 2_655 no H11 Cl1 2.9536 . 2_655 no H11 H6 2.5449 . 4_564 no H11 C14 2.9335 . 2_655 no H12 Cl1 3.0625 . 4_554 no H12 Cl1 3.0649 . 2_655 no H13 C6 3.0987 . 4_554 no H14 C21 3.0414 . 2_645 no H14 N7 2.6904 . . no H14 C20 3.0862 . 2_645 no H20 N7 2.8270 . 2_655 no H21 Cl1 2.9881 . 2_655 no H21 N7 2.8981 . 2_655 no H22 Cl1 2.8559 . 4_554 no #===END