#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202386.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2202386 loop_ _publ_author_name 'Gott, Andrew L.' 'McGowan, Patrick C.' 'Thornton-Pett, Mark' _publ_section_title ;Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-\k^4^N](triphenylphosphine)ruthenium(II) dichloride dichloromethane sesquisolvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1015 _journal_page_last m1017 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Ru (C12 H20 N4) (C18 H15 P) (C O)] Cl2, 1.5C H2 Cl2' _chemical_formula_moiety 'C31 H35 N4 O P Ru 2+, 2 Cl 1-, 1.5C H2 Cl2' _chemical_formula_sum 'C32.5 H38 Cl5 N4 O P Ru' _chemical_formula_weight 809.96 _chemical_name_systematic ; Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane- \k^4^N](triphenylphosphine)ruthenium(II) dichloride dichloromethane sesquisolvate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 74.5472(14) _cell_angle_beta 75.3838(14) _cell_angle_gamma 68.2566(9) _cell_formula_units_Z 2 _cell_length_a 9.8492(2) _cell_length_b 12.7740(3) _cell_length_c 16.0631(3) _cell_measurement_reflns_used 34198 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.00 _cell_measurement_theta_min 3.19 _cell_volume 1782.47(7) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_data_reduction 'DENZO-SMN ' _computing_molecular_graphics 'XSeed (Barbour, 1999)' _computing_publication_material 'local program' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type ; Nonius KappaCCD area detector diffractometer ; _diffrn_measurement_method 'area-detector scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0883 _diffrn_reflns_av_sigmaI/netI 0.0607 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 34198 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 3.19 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.892 _exptl_absorpt_correction_T_max 0.9652 _exptl_absorpt_correction_T_min 0.9161 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 826 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.645 _refine_diff_density_min -0.746 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 406 _refine_ls_number_reflns 6960 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0445 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+2.9279P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0930 _refine_ls_wR_factor_ref 0.1051 _reflns_number_gt 5492 _reflns_number_total 6960 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bt6356.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'C32.50 H38 Cl5 N4 O P Ru' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2202386 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ru1 0.74875(3) 0.25654(3) 0.305498(19) 0.02453(10) Uani d . 1 . . Ru Cl1 0.56658(18) 0.02619(16) 0.85493(10) 0.0781(5) Uani d . 1 . . Cl Cl2 0.36622(19) 0.1398(2) 0.72944(13) 0.1097(8) Uani d . 1 . . Cl Cl3 0.90445(17) 0.59680(11) 0.44704(10) 0.0644(4) Uani d . 1 . . Cl Cl4 0.36061(11) 0.64514(9) 0.34459(7) 0.0394(3) Uani d . 1 . . Cl Cl5 0.25847(12) 0.14239(10) 0.38265(7) 0.0442(3) Uani d . 1 . . Cl P1 0.84993(11) 0.36039(8) 0.17403(6) 0.0272(2) Uani d . 1 . . P O17 0.5305(3) 0.2650(3) 0.20096(19) 0.0423(7) Uani d . 1 . . O N1 0.6587(3) 0.1667(3) 0.4263(2) 0.0271(7) Uani d . 1 . . N N4 0.8963(3) 0.2470(3) 0.3891(2) 0.0279(7) Uani d . 1 . . N H4 0.9901 0.2409 0.3559 0.033 Uiso calc R 1 . . H N7 0.6166(3) 0.3987(3) 0.3654(2) 0.0292(7) Uani d . 1 . . N H7 0.5581 0.4536 0.3264 0.035 Uiso calc R 1 . . H N12 0.8702(3) 0.0839(3) 0.2930(2) 0.0281(7) Uani d . 1 . . N C2 0.7493(4) 0.1376(3) 0.4969(2) 0.0309(8) Uani d . 1 . . C H2A 0.7545 0.0599 0.5315 0.037 Uiso calc R 1 . . H H2B 0.7005 0.1930 0.5369 0.037 Uiso calc R 1 . . H C3 0.9051(4) 0.1413(3) 0.4576(2) 0.0302(8) Uani d . 1 . . C H3A 0.9548 0.1415 0.5040 0.036 Uiso calc R 1 . . H H3B 0.9639 0.0726 0.4315 0.036 Uiso calc R 1 . . H C5 0.8407(5) 0.3520(3) 0.4286(3) 0.0327(9) Uani d . 1 . . C H5A 0.9244 0.3798 0.4236 0.039 Uiso calc R 1 . . H H5B 0.8016 0.3318 0.4918 0.039 Uiso calc R 1 . . H C6 0.7189(4) 0.4480(3) 0.3843(3) 0.0312(9) Uani d . 1 . . C H6A 0.6626 0.5042 0.4231 0.037 Uiso calc R 1 . . H H6B 0.7638 0.4886 0.3290 0.037 Uiso calc R 1 . . H C8 0.5165(4) 0.3620(3) 0.4477(3) 0.0322(9) Uani d . 1 . . C H8A 0.5553 0.3593 0.4997 0.039 Uiso calc R 1 . . H H8B 0.4159 0.4195 0.4498 0.039 Uiso calc R 1 . . H C9 0.5069(4) 0.2458(3) 0.4512(3) 0.0320(9) Uani d . 1 . . C H9A 0.4631 0.2153 0.5111 0.038 Uiso calc R 1 . . H H9B 0.4426 0.2526 0.4102 0.038 Uiso calc R 1 . . H C10 0.6585(4) 0.0601(3) 0.4047(3) 0.0302(8) Uani d . 1 . . C H10A 0.5786 0.0787 0.3709 0.036 Uiso calc R 1 . . H H10B 0.6409 0.0049 0.4593 0.036 Uiso calc R 1 . . H C11 0.8065(4) 0.0086(3) 0.3516(2) 0.0275(8) Uani d . 1 . . C C13 1.0049(4) 0.0398(3) 0.2455(3) 0.0304(8) Uani d . 1 . . C H13 1.0514 0.0909 0.2052 0.037 Uiso calc R 1 . . H C14 1.0775(5) -0.0774(4) 0.2534(3) 0.0371(10) Uani d . 1 . . C H14 1.1712 -0.1053 0.2179 0.044 Uiso calc R 1 . . H C15 1.0141(4) -0.1536(3) 0.3127(3) 0.0369(10) Uani d . 1 . . C H15 1.0631 -0.2341 0.3190 0.044 Uiso calc R 1 . . H C16 0.8765(5) -0.1093(3) 0.3628(3) 0.0341(9) Uani d . 1 . . C H16 0.8304 -0.1596 0.4047 0.041 Uiso calc R 1 . . H C17 0.6118(4) 0.2627(3) 0.2419(2) 0.0307(9) Uani d . 1 . . C C111 0.9623(4) 0.2731(3) 0.0915(2) 0.0304(8) Uani d . 1 . . C C112 1.1099(5) 0.2635(3) 0.0567(3) 0.0365(9) Uani d . 1 . . C H112 1.1567 0.3052 0.0743 0.044 Uiso calc R 1 . . H C113 1.1893(5) 0.1920(4) -0.0042(3) 0.0437(11) Uani d . 1 . . C H113 1.2906 0.1846 -0.0271 0.052 Uiso calc R 1 . . H C114 1.1227(5) 0.1327(4) -0.0312(3) 0.0446(11) Uani d . 1 . . C H114 1.1781 0.0838 -0.0720 0.053 Uiso calc R 1 . . H C115 0.9743(5) 0.1442(4) 0.0012(3) 0.0439(11) Uani d . 1 . . C H115 0.9268 0.1059 -0.0195 0.053 Uiso calc R 1 . . H C116 0.8953(5) 0.2117(3) 0.0638(3) 0.0354(9) Uani d . 1 . . C H116 0.7952 0.2163 0.0880 0.042 Uiso calc R 1 . . H C121 0.9689(4) 0.4330(3) 0.1884(2) 0.0301(8) Uani d . 1 . . C C122 1.0944(4) 0.3679(3) 0.2276(2) 0.0304(8) Uani d . 1 . . C H122 1.1221 0.2865 0.2406 0.036 Uiso calc R 1 . . H C123 1.1781(5) 0.4211(4) 0.2476(3) 0.0397(10) Uani d . 1 . . C H123 1.2625 0.3758 0.2743 0.048 Uiso calc R 1 . . H C124 1.1403(5) 0.5400(4) 0.2291(3) 0.0451(11) Uani d . 1 . . C H124 1.1969 0.5763 0.2441 0.054 Uiso calc R 1 . . H C125 1.0187(5) 0.6048(4) 0.1883(3) 0.0398(10) Uani d . 1 . . C H125 0.9936 0.6860 0.1740 0.048 Uiso calc R 1 . . H C126 0.9330(5) 0.5528(4) 0.1682(3) 0.0355(9) Uani d . 1 . . C H126 0.8497 0.5986 0.1405 0.043 Uiso calc R 1 . . H C131 0.7148(4) 0.4754(3) 0.1118(2) 0.0299(8) Uani d . 1 . . C C132 0.6002(5) 0.5554(4) 0.1548(3) 0.0448(11) Uani d . 1 . . C H132 0.5913 0.5481 0.2162 0.054 Uiso calc R 1 . . H C133 0.4981(5) 0.6459(4) 0.1100(3) 0.0450(11) Uani d . 1 . . C H133 0.4204 0.6995 0.1408 0.054 Uiso calc R 1 . . H C134 0.5092(5) 0.6584(4) 0.0206(3) 0.0395(10) Uani d . 1 . . C H134 0.4390 0.7199 -0.0102 0.047 Uiso calc R 1 . . H C135 0.6240(5) 0.5800(4) -0.0234(3) 0.0380(10) Uani d . 1 . . C H135 0.6332 0.5880 -0.0849 0.046 Uiso calc R 1 . . H C136 0.7263(4) 0.4893(3) 0.0220(3) 0.0337(9) Uani d . 1 . . C H136 0.8048 0.4363 -0.0090 0.040 Uiso calc R 1 . . H C1S 0.5507(5) 0.0872(5) 0.7440(3) 0.0560(13) Uani d . 1 . . C H1SA 0.5934 0.1506 0.7242 0.067 Uiso calc R 1 . . H H1SB 0.6081 0.0283 0.7075 0.067 Uiso calc R 1 . . H C2S 0.9070(11) 0.5129(9) 0.5481(6) 0.051(2) Uani d P 0.50 . . C H2S1 0.8317 0.4740 0.5611 0.061 Uiso calc PR 0.50 . . H H2S2 0.8825 0.5608 0.5926 0.061 Uiso calc PR 0.50 . . H 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 0.02258(16) 0.02296(16) 0.02433(16) -0.00300(11) -0.00488(11) -0.00406(11) Cl1 0.0689(10) 0.1012(12) 0.0581(9) -0.0337(9) -0.0095(7) 0.0022(8) Cl2 0.0517(9) 0.194(2) 0.0884(13) -0.0371(12) -0.0229(8) -0.0299(13) Cl3 0.0774(10) 0.0447(7) 0.0777(9) -0.0291(7) -0.0144(7) -0.0085(6) Cl4 0.0340(5) 0.0388(6) 0.0343(5) 0.0046(4) -0.0076(4) -0.0109(4) Cl5 0.0318(5) 0.0459(6) 0.0495(6) -0.0142(5) -0.0143(5) 0.0088(5) P1 0.0270(5) 0.0241(5) 0.0254(5) -0.0026(4) -0.0049(4) -0.0042(4) O17 0.0327(16) 0.056(2) 0.0403(17) -0.0115(14) -0.0145(13) -0.0088(14) N1 0.0226(16) 0.0262(16) 0.0302(17) -0.0050(13) -0.0057(13) -0.0048(13) N4 0.0271(17) 0.0267(16) 0.0250(16) -0.0048(13) -0.0025(12) -0.0046(13) N7 0.0262(17) 0.0291(17) 0.0284(17) -0.0053(14) -0.0048(13) -0.0044(13) N12 0.0256(16) 0.0278(17) 0.0296(17) -0.0056(13) -0.0074(13) -0.0053(13) C2 0.029(2) 0.033(2) 0.025(2) -0.0073(17) -0.0055(15) -0.0004(16) C3 0.031(2) 0.030(2) 0.026(2) -0.0054(16) -0.0086(15) -0.0008(15) C5 0.034(2) 0.033(2) 0.035(2) -0.0125(17) -0.0062(17) -0.0107(17) C6 0.035(2) 0.0260(19) 0.032(2) -0.0085(17) -0.0014(16) -0.0114(16) C8 0.029(2) 0.035(2) 0.026(2) -0.0056(17) 0.0013(15) -0.0068(16) C9 0.0240(19) 0.034(2) 0.031(2) -0.0036(16) 0.0000(15) -0.0077(17) C10 0.029(2) 0.027(2) 0.034(2) -0.0107(16) -0.0058(16) -0.0034(16) C11 0.0260(19) 0.0229(18) 0.032(2) -0.0050(15) -0.0083(15) -0.0041(15) C13 0.025(2) 0.028(2) 0.032(2) -0.0035(16) -0.0034(15) -0.0061(16) C14 0.028(2) 0.033(2) 0.044(2) -0.0002(17) -0.0085(17) -0.0093(19) C15 0.031(2) 0.022(2) 0.056(3) -0.0005(17) -0.0153(19) -0.0097(18) C16 0.035(2) 0.027(2) 0.040(2) -0.0095(17) -0.0104(17) -0.0025(17) C17 0.029(2) 0.029(2) 0.026(2) -0.0047(16) -0.0012(16) -0.0022(15) C111 0.033(2) 0.0243(19) 0.026(2) -0.0026(16) -0.0047(16) -0.0026(15) C112 0.041(2) 0.032(2) 0.031(2) -0.0100(18) -0.0009(17) -0.0050(17) C113 0.041(3) 0.033(2) 0.042(3) -0.0002(19) 0.0045(19) -0.0095(19) C114 0.051(3) 0.031(2) 0.039(2) -0.003(2) 0.005(2) -0.0125(19) C115 0.060(3) 0.033(2) 0.036(2) -0.008(2) -0.012(2) -0.0088(19) C116 0.043(2) 0.030(2) 0.027(2) -0.0063(18) -0.0036(17) -0.0050(16) C121 0.031(2) 0.028(2) 0.028(2) -0.0074(16) -0.0022(15) -0.0046(16) C122 0.0240(19) 0.030(2) 0.030(2) -0.0067(16) -0.0009(15) -0.0015(16) C123 0.029(2) 0.047(3) 0.040(2) -0.0133(19) -0.0028(17) -0.0045(19) C124 0.046(3) 0.048(3) 0.048(3) -0.023(2) -0.005(2) -0.011(2) C125 0.047(3) 0.032(2) 0.042(2) -0.016(2) -0.0083(19) -0.0047(18) C126 0.041(2) 0.031(2) 0.030(2) -0.0077(18) -0.0089(17) -0.0023(17) C131 0.031(2) 0.0250(19) 0.028(2) -0.0046(16) -0.0054(15) -0.0010(15) C132 0.046(3) 0.039(2) 0.029(2) 0.005(2) -0.0041(18) -0.0046(18) C133 0.036(2) 0.039(2) 0.043(3) 0.0065(19) -0.0099(19) -0.003(2) C134 0.032(2) 0.037(2) 0.039(2) -0.0040(18) -0.0131(18) 0.0042(18) C135 0.039(2) 0.043(2) 0.027(2) -0.0110(19) -0.0083(17) 0.0014(17) C136 0.031(2) 0.033(2) 0.033(2) -0.0084(17) -0.0036(16) -0.0039(17) C1S 0.041(3) 0.073(4) 0.058(3) -0.023(3) -0.006(2) -0.016(3) C2S 0.042(5) 0.073(7) 0.050(6) -0.032(5) -0.002(4) -0.020(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 C17 . 1.855(4) yes Ru1 N7 . 2.113(3) yes Ru1 N12 . 2.120(3) yes Ru1 N1 . 2.136(3) yes Ru1 N4 . 2.167(3) yes Ru1 P1 . 2.3743(10) yes Cl1 C1S . 1.766(5) ? Cl2 C1S . 1.742(5) ? Cl3 C2S . 1.691(10) ? Cl3 C2S 2_766 1.872(10) ? P1 C121 . 1.828(4) ? P1 C111 . 1.833(4) ? P1 C131 . 1.835(4) ? O17 C17 . 1.146(5) yes N1 C9 . 1.487(5) ? N1 C10 . 1.493(5) ? N1 C2 . 1.504(5) ? N4 C3 . 1.487(5) ? N4 C5 . 1.496(5) ? N4 H4 . 0.9300 ? N7 C6 . 1.495(5) ? N7 C8 . 1.515(5) ? N7 H7 . 0.9300 ? N12 C13 . 1.351(5) ? N12 C11 . 1.367(5) ? C2 C3 . 1.518(5) ? C2 H2A . 0.9900 ? C2 H2B . 0.9900 ? C3 H3A . 0.9900 ? C3 H3B . 0.9900 ? C5 C6 . 1.525(5) ? C5 H5A . 0.9900 ? C5 H5B . 0.9900 ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C8 C9 . 1.507(6) ? C8 H8A . 0.9900 ? C8 H8B . 0.9900 ? C9 H9A . 0.9900 ? C9 H9B . 0.9900 ? C10 C11 . 1.499(5) ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? C11 C16 . 1.388(5) ? C13 C14 . 1.386(5) ? C13 H13 . 0.9500 ? C14 C15 . 1.379(6) ? C14 H14 . 0.9500 ? C15 C16 . 1.389(6) ? C15 H15 . 0.9500 ? C16 H16 . 0.9500 ? C111 C112 . 1.391(6) ? C111 C116 . 1.403(6) ? C112 C113 . 1.402(6) ? C112 H112 . 0.9500 ? C113 C114 . 1.370(7) ? C113 H113 . 0.9500 ? C114 C115 . 1.388(7) ? C114 H114 . 0.9500 ? C115 C116 . 1.389(6) ? C115 H115 . 0.9500 ? C116 H116 . 0.9500 ? C121 C126 . 1.402(5) ? C121 C122 . 1.403(5) ? C122 C123 . 1.382(6) ? C122 H122 . 0.9500 ? C123 C124 . 1.389(6) ? C123 H123 . 0.9500 ? C124 C125 . 1.386(6) ? C124 H124 . 0.9500 ? C125 C126 . 1.388(6) ? C125 H125 . 0.9500 ? C126 H126 . 0.9500 ? C131 C136 . 1.386(5) ? C131 C132 . 1.387(5) ? C132 C133 . 1.388(6) ? C132 H132 . 0.9500 ? C133 C134 . 1.382(6) ? C133 H133 . 0.9500 ? C134 C135 . 1.384(6) ? C134 H134 . 0.9500 ? C135 C136 . 1.395(6) ? C135 H135 . 0.9500 ? C136 H136 . 0.9500 ? C1S H1SA . 0.9900 ? C1S H1SB . 0.9900 ? C2S Cl3 2_766 1.872(10) ? C2S H2S1 . 0.9900 ? C2S H2S2 . 0.9900 ? 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 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' Cl Cl 0.1484 0.1585 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C17 Ru1 N7 . . 97.24(15) ? C17 Ru1 N12 . . 91.32(15) ? N7 Ru1 N12 . . 159.36(12) ? C17 Ru1 N1 . . 95.92(14) ? N7 Ru1 N1 . . 81.26(12) yes N12 Ru1 N1 . . 79.20(12) ? C17 Ru1 N4 . . 175.49(14) ? N7 Ru1 N4 . . 80.64(12) yes N12 Ru1 N4 . . 89.42(11) ? N1 Ru1 N4 . . 79.84(12) yes C17 Ru1 P1 . . 85.55(12) yes N7 Ru1 P1 . . 97.28(9) yes N12 Ru1 P1 . . 102.10(9) yes N1 Ru1 P1 . . 178.03(9) ? N4 Ru1 P1 . . 98.65(9) ? C2S Cl3 C2S . 2_766 70.5(5) ? C121 P1 C111 . . 105.06(18) ? C121 P1 C131 . . 103.39(18) ? C111 P1 C131 . . 101.83(17) ? C121 P1 Ru1 . . 114.82(13) ? C111 P1 Ru1 . . 114.32(13) ? C131 P1 Ru1 . . 115.84(13) ? C9 N1 C10 . . 112.9(3) ? C9 N1 C2 . . 110.6(3) ? C10 N1 C2 . . 110.7(3) ? C9 N1 Ru1 . . 105.1(2) ? C10 N1 Ru1 . . 104.9(2) ? C2 N1 Ru1 . . 112.4(2) ? C3 N4 C5 . . 111.5(3) ? C3 N4 Ru1 . . 107.2(2) ? C5 N4 Ru1 . . 110.7(2) ? C3 N4 H4 . . 109.1 ? C5 N4 H4 . . 109.1 ? Ru1 N4 H4 . . 109.1 ? C6 N7 C8 . . 112.0(3) ? C6 N7 Ru1 . . 107.5(2) ? C8 N7 Ru1 . . 110.4(2) ? C6 N7 H7 . . 109.0 ? C8 N7 H7 . . 109.0 ? Ru1 N7 H7 . . 109.0 ? C13 N12 C11 . . 117.8(3) ? C13 N12 Ru1 . . 129.7(3) ? C11 N12 Ru1 . . 111.9(2) ? N1 C2 C3 . . 110.9(3) ? N1 C2 H2A . . 109.5 ? C3 C2 H2A . . 109.5 ? N1 C2 H2B . . 109.5 ? C3 C2 H2B . . 109.5 ? H2A C2 H2B . . 108.0 ? N4 C3 C2 . . 109.1(3) ? N4 C3 H3A . . 109.9 ? C2 C3 H3A . . 109.9 ? N4 C3 H3B . . 109.9 ? C2 C3 H3B . . 109.9 ? H3A C3 H3B . . 108.3 ? N4 C5 C6 . . 112.3(3) ? N4 C5 H5A . . 109.2 ? C6 C5 H5A . . 109.2 ? N4 C5 H5B . . 109.2 ? C6 C5 H5B . . 109.2 ? H5A C5 H5B . . 107.9 ? N7 C6 C5 . . 109.7(3) ? N7 C6 H6A . . 109.7 ? C5 C6 H6A . . 109.7 ? N7 C6 H6B . . 109.7 ? C5 C6 H6B . . 109.7 ? H6A C6 H6B . . 108.2 ? C9 C8 N7 . . 111.7(3) ? C9 C8 H8A . . 109.3 ? N7 C8 H8A . . 109.3 ? C9 C8 H8B . . 109.3 ? N7 C8 H8B . . 109.3 ? H8A C8 H8B . . 107.9 ? N1 C9 C8 . . 108.8(3) ? N1 C9 H9A . . 109.9 ? C8 C9 H9A . . 109.9 ? N1 C9 H9B . . 109.9 ? C8 C9 H9B . . 109.9 ? H9A C9 H9B . . 108.3 ? N1 C10 C11 . . 108.1(3) ? N1 C10 H10A . . 110.1 ? C11 C10 H10A . . 110.1 ? N1 C10 H10B . . 110.1 ? C11 C10 H10B . . 110.1 ? H10A C10 H10B . . 108.4 ? N12 C11 C16 . . 121.9(4) ? N12 C11 C10 . . 116.6(3) ? C16 C11 C10 . . 121.5(4) ? N12 C13 C14 . . 122.3(4) ? N12 C13 H13 . . 118.9 ? C14 C13 H13 . . 118.9 ? C15 C14 C13 . . 120.1(4) ? C15 C14 H14 . . 119.9 ? C13 C14 H14 . . 119.9 ? C14 C15 C16 . . 118.1(4) ? C14 C15 H15 . . 120.9 ? C16 C15 H15 . . 120.9 ? C11 C16 C15 . . 119.8(4) ? C11 C16 H16 . . 120.1 ? C15 C16 H16 . . 120.1 ? O17 C17 Ru1 . . 178.1(4) yes C112 C111 C116 . . 119.1(4) ? C112 C111 P1 . . 123.4(3) ? C116 C111 P1 . . 117.6(3) ? C111 C112 C113 . . 119.7(4) ? C111 C112 H112 . . 120.1 ? C113 C112 H112 . . 120.1 ? C114 C113 C112 . . 120.8(4) ? C114 C113 H113 . . 119.6 ? C112 C113 H113 . . 119.6 ? C113 C114 C115 . . 119.9(4) ? C113 C114 H114 . . 120.1 ? C115 C114 H114 . . 120.1 ? C114 C115 C116 . . 120.0(4) ? C114 C115 H115 . . 120.0 ? C116 C115 H115 . . 120.0 ? C115 C116 C111 . . 120.4(4) ? C115 C116 H116 . . 119.8 ? C111 C116 H116 . . 119.8 ? C126 C121 C122 . . 118.3(4) ? C126 C121 P1 . . 122.3(3) ? C122 C121 P1 . . 119.2(3) ? C123 C122 C121 . . 120.6(4) ? C123 C122 H122 . . 119.7 ? C121 C122 H122 . . 119.7 ? C122 C123 C124 . . 120.9(4) ? C122 C123 H123 . . 119.6 ? C124 C123 H123 . . 119.6 ? C125 C124 C123 . . 118.9(4) ? C125 C124 H124 . . 120.6 ? C123 C124 H124 . . 120.6 ? C124 C125 C126 . . 121.0(4) ? C124 C125 H125 . . 119.5 ? C126 C125 H125 . . 119.5 ? C125 C126 C121 . . 120.3(4) ? C125 C126 H126 . . 119.9 ? C121 C126 H126 . . 119.9 ? C136 C131 C132 . . 118.0(4) ? C136 C131 P1 . . 122.6(3) ? C132 C131 P1 . . 119.3(3) ? C131 C132 C133 . . 121.4(4) ? C131 C132 H132 . . 119.3 ? C133 C132 H132 . . 119.3 ? C134 C133 C132 . . 120.3(4) ? C134 C133 H133 . . 119.9 ? C132 C133 H133 . . 119.9 ? C133 C134 C135 . . 119.0(4) ? C133 C134 H134 . . 120.5 ? C135 C134 H134 . . 120.5 ? C134 C135 C136 . . 120.4(4) ? C134 C135 H135 . . 119.8 ? C136 C135 H135 . . 119.8 ? C131 C136 C135 . . 120.9(4) ? C131 C136 H136 . . 119.6 ? C135 C136 H136 . . 119.6 ? Cl2 C1S Cl1 . . 111.3(3) ? Cl2 C1S H1SA . . 109.4 ? Cl1 C1S H1SA . . 109.4 ? Cl2 C1S H1SB . . 109.4 ? Cl1 C1S H1SB . . 109.4 ? H1SA C1S H1SB . . 108.0 ? Cl3 C2S Cl3 . 2_766 109.5(5) ? Cl3 C2S H2S1 . . 109.8 ? Cl3 C2S H2S1 2_766 . 109.8 ? Cl3 C2S H2S2 . . 109.8 ? Cl3 C2S H2S2 2_766 . 109.8 ? H2S1 C2S H2S2 . . 108.2 ?