# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 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_ru6 _database_code_depnum_ccdc_archive 'CCDC 905000' #TrackingRef 'ru6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C47 H73 Cl N3 O2 P Ru' _chemical_formula_sum 'C47 H73 Cl N3 O2 P Ru' _chemical_formula_weight 879.57 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 463 147 ' ' 2 1.000 0.500 0.000 463 147 ' ' 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' 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.9004(18) _cell_length_b 14.2899(13) _cell_length_c 24.009(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.636(7) _cell_angle_gamma 90.00 _cell_volume 5095.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.147 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1872 _exptl_absorpt_coefficient_mu 0.427 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.9119 _exptl_absorpt_correction_T_max 0.9626 _exptl_absorpt_process_details ; SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'TXS rotating anode' _diffrn_radiation_monochromator 'multi-layer optics' _diffrn_measurement_device_type 'Kappa ApexII Ultra CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 117503 _diffrn_reflns_av_R_equivalents 0.2302 _diffrn_reflns_av_sigmaI/netI 0.1558 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 25.12 _reflns_number_total 9009 _reflns_number_gt 5506 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WINGX, MERCURY' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+70.6126P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9009 _refine_ls_number_parameters 497 _refine_ls_number_restraints 80 _refine_ls_R_factor_all 0.2101 _refine_ls_R_factor_gt 0.1418 _refine_ls_wR_factor_ref 0.3247 _refine_ls_wR_factor_gt 0.2919 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C 0.3739(8) 0.2697(8) 0.1923(5) 0.030(3) Uani 1 1 d U . . C2 C 0.3916(8) 0.3391(9) 0.2823(5) 0.035(3) Uani 1 1 d U . . H2A H 0.3627 0.3999 0.2893 0.042 Uiso 1 1 calc R . . H2B H 0.4054 0.3059 0.3182 0.042 Uiso 1 1 calc R . . C3 C 0.4728(9) 0.3501(10) 0.2508(5) 0.044(4) Uani 1 1 d U . . H3A H 0.4906 0.4168 0.2496 0.053 Uiso 1 1 calc R . . H3B H 0.5237 0.3139 0.2689 0.053 Uiso 1 1 calc R . . C4 C 0.5047(8) 0.3408(8) 0.1518(5) 0.032(3) Uani 1 1 d U . . C5 C 0.4775(10) 0.4214(10) 0.1195(5) 0.045(3) Uani 1 1 d U . . C6 C 0.5328(11) 0.4410(12) 0.0751(7) 0.061(4) Uani 1 1 d U . . H6 H 0.5169 0.4914 0.0505 0.073 Uiso 1 1 calc R . . C7 C 0.6040(11) 0.3923(11) 0.0674(7) 0.061(4) Uani 1 1 d U . . H7 H 0.6392 0.4105 0.0379 0.073 Uiso 1 1 calc R . . C8 C 0.6323(11) 0.3144(11) 0.0996(6) 0.056(4) Uani 1 1 d U . . H8 H 0.6836 0.2787 0.0919 0.067 Uiso 1 1 calc R . . C9 C 0.5792(9) 0.2918(8) 0.1450(5) 0.036(3) Uani 1 1 d U . . C10 C 0.6134(10) 0.2098(9) 0.1815(6) 0.042(3) Uani 1 1 d . . . H10 H 0.5640 0.1916 0.2051 0.051 Uiso 1 1 calc R . . C11 C 0.6375(11) 0.1233(10) 0.1485(8) 0.065(5) Uani 1 1 d . . . H11A H 0.6580 0.0734 0.1745 0.097 Uiso 1 1 calc R . . H11B H 0.6857 0.1389 0.1247 0.097 Uiso 1 1 calc R . . H11C H 0.5843 0.1021 0.1253 0.097 Uiso 1 1 calc R . . C12 C 0.6943(11) 0.2400(11) 0.2211(6) 0.056(4) Uani 1 1 d . . . H12A H 0.7153 0.1867 0.2443 0.084 Uiso 1 1 calc R . . H12B H 0.6762 0.2910 0.2451 0.084 Uiso 1 1 calc R . . H12C H 0.7430 0.2615 0.1991 0.084 Uiso 1 1 calc R . . C13 C 0.4015(14) 0.4846(14) 0.1352(8) 0.082(4) Uani 1 1 d U . . H13 H 0.3623 0.4481 0.1592 0.099 Uiso 1 1 calc R . . C14 C 0.4363(12) 0.5666(12) 0.1668(8) 0.071(5) Uani 1 1 d U . . H14A H 0.4718 0.5459 0.2007 0.107 Uiso 1 1 calc R . . H14B H 0.3858 0.6051 0.1772 0.107 Uiso 1 1 calc R . . H14C H 0.4745 0.6035 0.1437 0.107 Uiso 1 1 calc R . . C15 C 0.3438(13) 0.5164(14) 0.0827(8) 0.084(4) Uani 1 1 d U . . H15A H 0.3205 0.4614 0.0618 0.126 Uiso 1 1 calc R . . H15B H 0.3808 0.5538 0.0591 0.126 Uiso 1 1 calc R . . H15C H 0.2934 0.5543 0.0937 0.126 Uiso 1 1 calc R . . C16 C 0.2467(10) 0.2553(8) 0.2539(5) 0.035(3) Uani 1 1 d . . . C17 C 0.1719(10) 0.3024(8) 0.2289(5) 0.034(3) Uani 1 1 d . . . C19 C 0.0875(10) 0.2785(9) 0.2422(6) 0.040(3) Uani 1 1 d . . . H19 H 0.0370 0.3102 0.2244 0.048 Uiso 1 1 calc R . . C20 C 0.0734(11) 0.2088(10) 0.2813(6) 0.049(4) Uani 1 1 d . . . H20 H 0.0146 0.1912 0.2899 0.059 Uiso 1 1 calc R . . C21 C 0.1497(10) 0.1666(10) 0.3069(6) 0.048(4) Uani 1 1 d . . . H21 H 0.1417 0.1231 0.3361 0.057 Uiso 1 1 calc R . . C22 C 0.2379(9) 0.1836(9) 0.2929(5) 0.039(3) Uani 1 1 d . . . C23 C 0.3160(10) 0.1309(9) 0.3206(5) 0.040(3) Uani 1 1 d . . . H23 H 0.3715 0.1478 0.3021 0.048 Uiso 1 1 calc R . . C24 C 0.3293(11) 0.1576(10) 0.3824(5) 0.052(4) Uani 1 1 d . . . H24A H 0.3808 0.1231 0.4002 0.078 Uiso 1 1 calc R . . H24B H 0.2750 0.1418 0.4008 0.078 Uiso 1 1 calc R . . H24C H 0.3408 0.2250 0.3857 0.078 Uiso 1 1 calc R . . C26 C 0.3012(10) 0.0246(9) 0.3155(5) 0.043(4) Uani 1 1 d . . . H26A H 0.3540 -0.0082 0.3330 0.065 Uiso 1 1 calc R . . H26B H 0.2925 0.0073 0.2760 0.065 Uiso 1 1 calc R . . H26C H 0.2478 0.0070 0.3343 0.065 Uiso 1 1 calc R . . C27 C 0.1819(10) 0.3842(8) 0.1891(6) 0.041(3) Uani 1 1 d . . . H27 H 0.2375 0.3735 0.1692 0.049 Uiso 1 1 calc R . . C28 C 0.1937(12) 0.4780(10) 0.2217(8) 0.074(6) Uani 1 1 d . . . H28A H 0.2020 0.5292 0.1954 0.111 Uiso 1 1 calc R . . H28B H 0.2465 0.4740 0.2486 0.111 Uiso 1 1 calc R . . H28C H 0.1399 0.4901 0.2415 0.111 Uiso 1 1 calc R . . C29 C 0.1029(11) 0.3955(11) 0.1449(7) 0.061(5) Uani 1 1 d . . . H29A H 0.1147 0.4480 0.1203 0.092 Uiso 1 1 calc R . . H29B H 0.0477 0.4077 0.1633 0.092 Uiso 1 1 calc R . . H29C H 0.0956 0.3380 0.1228 0.092 Uiso 1 1 calc R . . C30 C 0.3655(9) 0.2693(8) 0.0358(5) 0.036(3) Uani 1 1 d U . . H30 H 0.4002 0.2908 0.0068 0.043 Uiso 1 1 calc R . . C31 C 0.3987(9) 0.2056(8) 0.0754(5) 0.029(3) Uani 1 1 d . . . H31 H 0.4565 0.1781 0.0741 0.035 Uiso 1 1 calc R . . C32 C 0.1636(10) -0.0008(8) 0.1229(6) 0.041(3) Uani 1 1 d U . . H32 H 0.1170 -0.0289 0.0955 0.049 Uiso 1 1 calc R . . C33 C 0.1194(9) 0.0804(9) 0.1520(6) 0.045(4) Uani 1 1 d U . . H33A H 0.1025 0.1304 0.1247 0.054 Uiso 1 1 calc R . . H33B H 0.1623 0.1068 0.1815 0.054 Uiso 1 1 calc R . . C34 C 0.0353(11) 0.0445(10) 0.1780(7) 0.062(5) Uani 1 1 d . . . H34A H 0.0055 0.0968 0.1963 0.074 Uiso 1 1 calc R . . H34B H -0.0079 0.0186 0.1484 0.074 Uiso 1 1 calc R . . C35 C 0.0616(13) -0.0308(11) 0.2206(7) 0.070(5) Uani 1 1 d . . . H35A H 0.1022 -0.0035 0.2510 0.084 Uiso 1 1 calc R . . H35B H 0.0069 -0.0537 0.2371 0.084 Uiso 1 1 calc R . . C36 C 0.1076(11) -0.1110(11) 0.1954(7) 0.059(4) Uani 1 1 d . . . H36A H 0.0654 -0.1423 0.1674 0.070 Uiso 1 1 calc R . . H36B H 0.1265 -0.1571 0.2248 0.070 Uiso 1 1 calc R . . C37 C 0.1908(10) -0.0760(10) 0.1672(6) 0.048(4) Uani 1 1 d . . . H37A H 0.2196 -0.1293 0.1492 0.057 Uiso 1 1 calc R . . H37B H 0.2351 -0.0494 0.1958 0.057 Uiso 1 1 calc R . . C38 C 0.3305(8) -0.0593(8) 0.0785(5) 0.026(3) Uani 1 1 d U . . H38 H 0.3402 -0.0823 0.1179 0.031 Uiso 1 1 calc R . . C39 C 0.4242(8) -0.0423(8) 0.0609(5) 0.029(3) Uani 1 1 d . . . H39A H 0.4524 0.0102 0.0828 0.035 Uiso 1 1 calc R . . H39B H 0.4207 -0.0249 0.0209 0.035 Uiso 1 1 calc R . . C40 C 0.4815(9) -0.1299(9) 0.0703(6) 0.038(3) Uani 1 1 d . . . H40A H 0.4908 -0.1427 0.1109 0.045 Uiso 1 1 calc R . . H40B H 0.5413 -0.1190 0.0562 0.045 Uiso 1 1 calc R . . C41 C 0.4377(9) -0.2149(8) 0.0408(6) 0.041(4) Uani 1 1 d . . . H41A H 0.4388 -0.2069 -0.0001 0.050 Uiso 1 1 calc R . . H41B H 0.4733 -0.2715 0.0518 0.050 Uiso 1 1 calc R . . C42 C 0.3419(10) -0.2292(8) 0.0547(6) 0.041(4) Uani 1 1 d . . . H42A H 0.3419 -0.2492 0.0942 0.049 Uiso 1 1 calc R . . H42B H 0.3147 -0.2802 0.0310 0.049 Uiso 1 1 calc R . . C43 C 0.2844(8) -0.1417(8) 0.0460(5) 0.031(3) Uani 1 1 d U . . H43A H 0.2242 -0.1530 0.0593 0.037 Uiso 1 1 calc R . . H43B H 0.2765 -0.1264 0.0057 0.037 Uiso 1 1 calc R . . C44 C 0.1972(9) 0.0555(9) 0.0129(5) 0.036(3) Uani 1 1 d . . . H44 H 0.1736 -0.0087 0.0040 0.044 Uiso 1 1 calc R . . C45 C 0.1137(11) 0.1167(11) 0.0102(7) 0.061(4) Uani 1 1 d . . . H45A H 0.0722 0.0941 0.0375 0.073 Uiso 1 1 calc R . . H45B H 0.1308 0.1819 0.0201 0.073 Uiso 1 1 calc R . . C46 C 0.0666(11) 0.1140(12) -0.0482(6) 0.060(5) Uani 1 1 d . . . H46A H 0.0431 0.0501 -0.0559 0.072 Uiso 1 1 calc R . . H46B H 0.0146 0.1574 -0.0500 0.072 Uiso 1 1 calc R . . C47 C 0.1279(11) 0.1407(11) -0.0928(6) 0.053(4) Uani 1 1 d . . . H47A H 0.0945 0.1357 -0.1300 0.064 Uiso 1 1 calc R . . H47B H 0.1472 0.2066 -0.0873 0.064 Uiso 1 1 calc R . . C48 C 0.2076(12) 0.0802(11) -0.0910(6) 0.060(5) Uani 1 1 d . . . H48A H 0.2480 0.1029 -0.1188 0.072 Uiso 1 1 calc R . . H48B H 0.1883 0.0161 -0.1020 0.072 Uiso 1 1 calc R . . C49 C 0.2620(10) 0.0755(9) -0.0327(5) 0.041(3) Uani 1 1 d . . . H49A H 0.3079 0.0254 -0.0327 0.050 Uiso 1 1 calc R . . H49B H 0.2934 0.1357 -0.0248 0.050 Uiso 1 1 calc R . . N1 N 0.3361(7) 0.2812(6) 0.2415(4) 0.030(2) Uani 1 1 d . . . N2 N 0.4509(7) 0.3175(7) 0.1979(4) 0.036(3) Uani 1 1 d . . . N3 N 0.2838(8) 0.2978(7) 0.0406(5) 0.038(3) Uani 1 1 d U . . O1 O 0.2430(6) 0.2681(5) 0.0846(3) 0.032(2) Uani 1 1 d . . . O2 O 0.2288(7) 0.3442(7) 0.0084(4) 0.049(3) Uani 1 1 d U . . P1 P 0.2564(2) 0.0436(2) 0.08269(13) 0.0267(8) Uani 1 1 d . . . Cl1 Cl 0.4083(2) 0.06764(19) 0.18943(12) 0.0304(7) Uani 1 1 d . . . Ru1 Ru 0.32329(7) 0.17621(6) 0.13191(4) 0.0265(3) Uani 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.031(3) 0.030(3) 0.030(3) -0.0006(10) 0.0023(10) -0.0001(10) C2 0.042(7) 0.036(7) 0.030(7) -0.016(6) 0.010(5) 0.001(6) C3 0.046(8) 0.054(9) 0.034(8) 0.027(7) 0.010(6) 0.003(7) C4 0.032(3) 0.031(3) 0.031(3) 0.0002(10) 0.0022(10) -0.0005(10) C5 0.065(9) 0.051(8) 0.019(7) 0.008(6) -0.007(6) -0.027(6) C6 0.061(4) 0.061(4) 0.061(4) 0.0004(10) 0.0046(11) -0.0006(10) C7 0.061(4) 0.061(4) 0.060(4) -0.0002(10) 0.0050(11) -0.0008(10) C8 0.056(4) 0.056(4) 0.056(4) -0.0003(10) 0.0049(11) -0.0003(10) C9 0.051(8) 0.028(7) 0.030(7) -0.009(5) 0.003(6) -0.016(5) C10 0.050(9) 0.026(7) 0.052(9) -0.005(6) 0.016(7) -0.009(6) C11 0.054(10) 0.035(8) 0.107(14) -0.030(9) 0.011(10) -0.005(7) C12 0.069(11) 0.062(10) 0.038(9) 0.006(7) 0.015(8) -0.028(9) C13 0.082(4) 0.082(4) 0.083(4) 0.0003(10) 0.0070(10) -0.0002(10) C14 0.072(5) 0.072(5) 0.071(5) -0.0002(10) 0.0060(11) 0.0003(10) C15 0.084(4) 0.084(4) 0.084(4) 0.0002(10) 0.0058(10) 0.0002(10) C16 0.057(10) 0.021(6) 0.026(7) -0.010(5) -0.005(7) 0.009(6) C17 0.062(10) 0.018(6) 0.020(6) -0.004(5) -0.002(6) -0.003(6) C19 0.056(10) 0.022(6) 0.043(8) -0.005(6) 0.008(7) 0.003(6) C20 0.053(10) 0.054(9) 0.045(9) -0.007(7) 0.021(8) 0.010(8) C21 0.059(10) 0.045(9) 0.040(8) 0.002(7) 0.004(7) -0.001(8) C22 0.056(9) 0.039(7) 0.021(6) -0.012(6) 0.008(6) 0.011(7) C23 0.061(10) 0.028(7) 0.030(7) 0.017(6) 0.000(7) 0.012(7) C24 0.085(12) 0.045(9) 0.025(7) 0.007(6) -0.005(7) -0.005(8) C26 0.063(10) 0.038(8) 0.030(7) 0.012(6) 0.005(7) 0.000(7) C27 0.056(9) 0.022(7) 0.046(8) 0.004(6) 0.007(7) 0.013(6) C28 0.077(13) 0.029(8) 0.117(16) -0.027(9) 0.017(11) -0.004(8) C29 0.077(12) 0.041(9) 0.065(11) 0.014(8) -0.002(9) 0.002(8) C30 0.057(8) 0.021(6) 0.030(7) 0.004(5) 0.006(6) -0.009(6) C31 0.044(8) 0.021(6) 0.022(6) -0.008(5) 0.008(6) 0.006(5) C32 0.052(9) 0.024(6) 0.048(8) -0.002(6) 0.014(7) -0.002(6) C33 0.048(9) 0.023(6) 0.063(10) -0.006(6) -0.004(7) -0.005(6) C34 0.062(11) 0.040(9) 0.086(13) -0.024(9) 0.030(9) 0.001(8) C35 0.096(14) 0.048(10) 0.074(12) 0.001(9) 0.047(11) -0.015(9) C36 0.066(11) 0.049(9) 0.060(10) -0.006(8) 0.000(9) -0.015(8) C37 0.062(10) 0.041(8) 0.042(8) 0.005(7) 0.010(7) -0.024(7) C38 0.026(3) 0.026(3) 0.026(3) -0.0002(10) 0.0022(10) -0.0002(10) C39 0.038(8) 0.026(6) 0.022(6) -0.001(5) 0.000(6) 0.000(6) C40 0.036(8) 0.034(7) 0.042(8) 0.002(6) -0.007(6) 0.005(6) C41 0.050(9) 0.019(6) 0.054(9) -0.018(6) -0.002(7) 0.007(6) C42 0.065(10) 0.021(7) 0.034(8) -0.001(6) -0.014(7) -0.002(6) C43 0.031(3) 0.031(3) 0.031(3) -0.0005(10) 0.0021(10) -0.0003(10) C44 0.053(9) 0.032(7) 0.024(7) -0.018(6) -0.001(6) 0.006(6) C45 0.070(12) 0.053(10) 0.056(10) 0.004(8) -0.008(9) -0.003(9) C46 0.059(11) 0.058(10) 0.061(11) -0.010(8) -0.018(9) -0.014(8) C47 0.066(11) 0.051(9) 0.040(9) 0.021(7) -0.010(8) 0.004(8) C48 0.096(14) 0.056(10) 0.026(8) -0.001(7) 0.001(8) 0.000(9) C49 0.053(9) 0.028(7) 0.042(8) 0.002(6) 0.000(7) 0.000(6) N1 0.051(7) 0.020(5) 0.020(5) -0.007(4) 0.000(5) -0.007(5) N2 0.048(7) 0.022(5) 0.039(6) -0.001(5) 0.011(5) -0.015(5) N3 0.038(3) 0.037(3) 0.037(3) 0.0002(10) 0.0024(10) 0.0001(10) O1 0.056(6) 0.009(4) 0.032(5) 0.003(3) 0.008(4) 0.002(4) O2 0.051(3) 0.049(3) 0.048(3) -0.0004(10) 0.0025(10) 0.0022(10) P1 0.038(2) 0.0179(15) 0.0239(17) 0.0002(13) 0.0013(14) 0.0040(14) Cl1 0.048(2) 0.0175(14) 0.0250(16) -0.0013(12) -0.0018(14) -0.0050(13) Ru1 0.0451(6) 0.0127(4) 0.0213(5) -0.0007(4) -0.0008(4) -0.0013(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N2 1.333(15) . ? C1 N1 1.358(15) . ? C1 Ru1 2.069(12) . ? C2 C3 1.487(17) . ? C2 N1 1.483(15) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N2 1.367(17) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C9 1.334(18) . ? C4 C5 1.428(18) . ? C4 N2 1.456(16) . ? C5 C6 1.43(2) . ? C5 C13 1.52(2) . ? C6 C7 1.29(2) . ? C6 H6 0.9500 . ? C7 C8 1.40(2) . ? C7 H7 0.9500 . ? C8 C9 1.43(2) . ? C8 H8 0.9500 . ? C9 C10 1.525(18) . ? C10 C11 1.525(18) . ? C10 C12 1.535(19) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.47(2) . ? C13 C15 1.54(3) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.396(18) . ? C16 C22 1.402(18) . ? C16 N1 1.437(17) . ? C17 C19 1.366(19) . ? C17 C27 1.524(17) . ? C19 C20 1.397(19) . ? C19 H19 0.9500 . ? C20 C21 1.39(2) . ? C20 H20 0.9500 . ? C21 C22 1.404(19) . ? C21 H21 0.9500 . ? C22 C23 1.496(18) . ? C23 C24 1.528(18) . ? C23 C26 1.538(18) . ? C23 H23 1.0000 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.53(2) . ? C27 C28 1.555(18) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 N3 1.299(16) . ? C30 C31 1.378(16) . ? C30 H30 0.9500 . ? C31 Ru1 1.878(12) . ? C31 H31 0.9500 . ? C32 C33 1.531(18) . ? C32 C37 1.544(18) . ? C32 P1 1.861(14) . ? C32 H32 1.0000 . ? C33 C34 1.53(2) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.51(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.49(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.54(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.511(16) . ? C38 C43 1.544(16) . ? C38 P1 1.847(12) . ? C38 H38 1.0000 . ? C39 C40 1.522(16) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.526(17) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.506(19) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.521(17) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.52(2) . ? C44 C49 1.544(19) . ? C44 P1 1.836(12) . ? C44 H44 1.0000 . ? C45 C46 1.52(2) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.51(2) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.47(2) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.561(19) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? N3 O2 1.269(13) . ? N3 O1 1.330(13) . ? O1 Ru1 2.055(8) . ? P1 Ru1 2.406(3) . ? Cl1 Ru1 2.374(3) . ? 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_3 _geom_angle_publ_flag N2 C1 N1 105.4(10) . . ? N2 C1 Ru1 131.5(9) . . ? N1 C1 Ru1 122.3(9) . . ? C3 C2 N1 98.9(10) . . ? C3 C2 H2A 112.0 . . ? N1 C2 H2A 112.0 . . ? C3 C2 H2B 112.0 . . ? N1 C2 H2B 112.0 . . ? H2A C2 H2B 109.7 . . ? N2 C3 C2 107.1(11) . . ? N2 C3 H3A 110.3 . . ? C2 C3 H3A 110.3 . . ? N2 C3 H3B 110.3 . . ? C2 C3 H3B 110.3 . . ? H3A C3 H3B 108.5 . . ? C9 C4 C5 124.0(12) . . ? C9 C4 N2 119.1(11) . . ? C5 C4 N2 116.6(11) . . ? C4 C5 C6 114.0(14) . . ? C4 C5 C13 122.0(13) . . ? C6 C5 C13 123.8(14) . . ? C7 C6 C5 122.2(17) . . ? C7 C6 H6 118.9 . . ? C5 C6 H6 118.9 . . ? C6 C7 C8 124.1(17) . . ? C6 C7 H7 118.0 . . ? C8 C7 H7 118.0 . . ? C7 C8 C9 116.1(15) . . ? C7 C8 H8 122.0 . . ? C9 C8 H8 122.0 . . ? C4 C9 C8 119.3(13) . . ? C4 C9 C10 125.2(12) . . ? C8 C9 C10 115.4(13) . . ? C9 C10 C11 114.0(12) . . ? C9 C10 C12 110.4(11) . . ? C11 C10 C12 110.0(13) . . ? C9 C10 H10 107.4 . . ? C11 C10 H10 107.4 . . ? C12 C10 H10 107.4 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C5 111.3(16) . . ? C14 C13 C15 109.8(17) . . ? C5 C13 C15 110.6(16) . . ? C14 C13 H13 108.3 . . ? C5 C13 H13 108.3 . . ? C15 C13 H13 108.3 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C22 121.8(13) . . ? C17 C16 N1 120.5(11) . . ? C22 C16 N1 117.7(11) . . ? C19 C17 C16 119.8(12) . . ? C19 C17 C27 118.5(12) . . ? C16 C17 C27 121.7(13) . . ? C17 C19 C20 121.8(13) . . ? C17 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C21 C20 C19 116.5(14) . . ? C21 C20 H20 121.7 . . ? C19 C20 H20 121.7 . . ? C20 C21 C22 124.7(14) . . ? C20 C21 H21 117.7 . . ? C22 C21 H21 117.7 . . ? C16 C22 C21 115.2(12) . . ? C16 C22 C23 123.6(13) . . ? C21 C22 C23 121.1(12) . . ? C22 C23 C24 109.9(11) . . ? C22 C23 C26 111.1(12) . . ? C24 C23 C26 109.3(10) . . ? C22 C23 H23 108.8 . . ? C24 C23 H23 108.8 . . ? C26 C23 H23 108.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C17 114.0(12) . . ? C29 C27 C28 107.9(12) . . ? C17 C27 C28 111.0(12) . . ? C29 C27 H27 107.9 . . ? C17 C27 H27 107.9 . . ? C28 C27 H27 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N3 C30 C31 115.6(12) . . ? N3 C30 H30 122.2 . . ? C31 C30 H30 122.2 . . ? C30 C31 Ru1 116.4(10) . . ? C30 C31 H31 121.8 . . ? Ru1 C31 H31 121.8 . . ? C33 C32 C37 108.1(11) . . ? C33 C32 P1 110.1(9) . . ? C37 C32 P1 115.5(10) . . ? C33 C32 H32 107.6 . . ? C37 C32 H32 107.6 . . ? P1 C32 H32 107.6 . . ? C32 C33 C34 109.2(11) . . ? C32 C33 H33A 109.8 . . ? C34 C33 H33A 109.8 . . ? C32 C33 H33B 109.8 . . ? C34 C33 H33B 109.8 . . ? H33A C33 H33B 108.3 . . ? C35 C34 C33 109.7(13) . . ? C35 C34 H34A 109.7 . . ? C33 C34 H34A 109.7 . . ? C35 C34 H34B 109.7 . . ? C33 C34 H34B 109.7 . . ? H34A C34 H34B 108.2 . . ? C36 C35 C34 112.1(14) . . ? C36 C35 H35A 109.2 . . ? C34 C35 H35A 109.2 . . ? C36 C35 H35B 109.2 . . ? C34 C35 H35B 109.2 . . ? H35A C35 H35B 107.9 . . ? C35 C36 C37 110.0(13) . . ? C35 C36 H36A 109.7 . . ? C37 C36 H36A 109.7 . . ? C35 C36 H36B 109.7 . . ? C37 C36 H36B 109.7 . . ? H36A C36 H36B 108.2 . . ? C36 C37 C32 110.6(13) . . ? C36 C37 H37A 109.5 . . ? C32 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 108.1 . . ? C39 C38 C43 111.4(10) . . ? C39 C38 P1 117.2(8) . . ? C43 C38 P1 113.1(8) . . ? C39 C38 H38 104.6 . . ? C43 C38 H38 104.6 . . ? P1 C38 H38 104.6 . . ? C38 C39 C40 110.3(10) . . ? C38 C39 H39A 109.6 . . ? C40 C39 H39A 109.6 . . ? C38 C39 H39B 109.6 . . ? C40 C39 H39B 109.6 . . ? H39A C39 H39B 108.1 . . ? C39 C40 C41 111.9(10) . . ? C39 C40 H40A 109.2 . . ? C41 C40 H40A 109.2 . . ? C39 C40 H40B 109.2 . . ? C41 C40 H40B 109.2 . . ? H40A C40 H40B 107.9 . . ? C42 C41 C40 112.5(11) . . ? C42 C41 H41A 109.1 . . ? C40 C41 H41A 109.1 . . ? C42 C41 H41B 109.1 . . ? C40 C41 H41B 109.1 . . ? H41A C41 H41B 107.8 . . ? C41 C42 C43 113.1(11) . . ? C41 C42 H42A 109.0 . . ? C43 C42 H42A 109.0 . . ? C41 C42 H42B 109.0 . . ? C43 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? C42 C43 C38 109.6(10) . . ? C42 C43 H43A 109.8 . . ? C38 C43 H43A 109.8 . . ? C42 C43 H43B 109.8 . . ? C38 C43 H43B 109.8 . . ? H43A C43 H43B 108.2 . . ? C45 C44 C49 114.9(12) . . ? C45 C44 P1 115.1(9) . . ? C49 C44 P1 112.5(9) . . ? C45 C44 H44 104.2 . . ? C49 C44 H44 104.2 . . ? P1 C44 H44 104.2 . . ? C46 C45 C44 109.9(13) . . ? C46 C45 H45A 109.7 . . ? C44 C45 H45A 109.7 . . ? C46 C45 H45B 109.7 . . ? C44 C45 H45B 109.7 . . ? H45A C45 H45B 108.2 . . ? C47 C46 C45 112.8(13) . . ? C47 C46 H46A 109.0 . . ? C45 C46 H46A 109.0 . . ? C47 C46 H46B 109.0 . . ? C45 C46 H46B 109.0 . . ? H46A C46 H46B 107.8 . . ? C48 C47 C46 111.3(13) . . ? C48 C47 H47A 109.4 . . ? C46 C47 H47A 109.4 . . ? C48 C47 H47B 109.4 . . ? C46 C47 H47B 109.4 . . ? H47A C47 H47B 108.0 . . ? C47 C48 C49 114.3(13) . . ? C47 C48 H48A 108.7 . . ? C49 C48 H48A 108.7 . . ? C47 C48 H48B 108.7 . . ? C49 C48 H48B 108.7 . . ? H48A C48 H48B 107.6 . . ? C44 C49 C48 109.6(12) . . ? C44 C49 H49A 109.8 . . ? C48 C49 H49A 109.8 . . ? C44 C49 H49B 109.8 . . ? C48 C49 H49B 109.8 . . ? H49A C49 H49B 108.2 . . ? C1 N1 C16 127.3(10) . . ? C1 N1 C2 113.2(10) . . ? C16 N1 C2 118.8(9) . . ? C1 N2 C3 114.0(11) . . ? C1 N2 C4 124.3(10) . . ? C3 N2 C4 121.6(10) . . ? O2 N3 C30 132.3(12) . . ? O2 N3 O1 109.8(10) . . ? C30 N3 O1 117.6(10) . . ? N3 O1 Ru1 111.1(7) . . ? C44 P1 C38 105.6(5) . . ? C44 P1 C32 100.5(6) . . ? C38 P1 C32 103.2(5) . . ? C44 P1 Ru1 121.6(4) . . ? C38 P1 Ru1 115.4(4) . . ? C32 P1 Ru1 108.0(4) . . ? C31 Ru1 O1 79.2(4) . . ? C31 Ru1 C1 99.0(5) . . ? O1 Ru1 C1 97.9(4) . . ? C31 Ru1 Cl1 104.2(4) . . ? O1 Ru1 Cl1 176.5(3) . . ? C1 Ru1 Cl1 82.4(3) . . ? C31 Ru1 P1 94.0(3) . . ? O1 Ru1 P1 91.9(2) . . ? C1 Ru1 P1 165.0(3) . . ? Cl1 Ru1 P1 87.22(10) . . ? 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 N1 C2 C3 N2 10.3(13) . . . . ? C9 C4 C5 C6 5.6(19) . . . . ? N2 C4 C5 C6 179.8(11) . . . . ? C9 C4 C5 C13 -169.2(14) . . . . ? N2 C4 C5 C13 5.0(19) . . . . ? C4 C5 C6 C7 -4(2) . . . . ? C13 C5 C6 C7 171.0(16) . . . . ? C5 C6 C7 C8 2(3) . . . . ? C6 C7 C8 C9 -2(2) . . . . ? C5 C4 C9 C8 -6.1(19) . . . . ? N2 C4 C9 C8 179.9(11) . . . . ? C5 C4 C9 C10 175.4(11) . . . . ? N2 C4 C9 C10 1.4(19) . . . . ? C7 C8 C9 C4 4.2(19) . . . . ? C7 C8 C9 C10 -177.2(12) . . . . ? C4 C9 C10 C11 130.7(14) . . . . ? C8 C9 C10 C11 -47.9(16) . . . . ? C4 C9 C10 C12 -104.8(15) . . . . ? C8 C9 C10 C12 76.6(15) . . . . ? C4 C5 C13 C14 97.1(18) . . . . ? C6 C5 C13 C14 -77(2) . . . . ? C4 C5 C13 C15 -140.5(15) . . . . ? C6 C5 C13 C15 45(2) . . . . ? C22 C16 C17 C19 -0.2(17) . . . . ? N1 C16 C17 C19 -178.4(10) . . . . ? C22 C16 C17 C27 176.3(11) . . . . ? N1 C16 C17 C27 -1.8(17) . . . . ? C16 C17 C19 C20 1.2(19) . . . . ? C27 C17 C19 C20 -175.5(12) . . . . ? C17 C19 C20 C21 2(2) . . . . ? C19 C20 C21 C22 -6(2) . . . . ? C17 C16 C22 C21 -3.3(17) . . . . ? N1 C16 C22 C21 174.9(11) . . . . ? C17 C16 C22 C23 179.7(11) . . . . ? N1 C16 C22 C23 -2.1(17) . . . . ? C20 C21 C22 C16 6(2) . . . . ? C20 C21 C22 C23 -176.5(13) . . . . ? C16 C22 C23 C24 109.8(14) . . . . ? C21 C22 C23 C24 -67.0(16) . . . . ? C16 C22 C23 C26 -129.1(13) . . . . ? C21 C22 C23 C26 54.1(16) . . . . ? C19 C17 C27 C29 -32.4(17) . . . . ? C16 C17 C27 C29 151.0(12) . . . . ? C19 C17 C27 C28 89.7(15) . . . . ? C16 C17 C27 C28 -86.9(15) . . . . ? N3 C30 C31 Ru1 -3.5(14) . . . . ? C37 C32 C33 C34 -60.8(15) . . . . ? P1 C32 C33 C34 172.2(11) . . . . ? C32 C33 C34 C35 60.5(16) . . . . ? C33 C34 C35 C36 -58.8(18) . . . . ? C34 C35 C36 C37 56.5(19) . . . . ? C35 C36 C37 C32 -56.9(17) . . . . ? C33 C32 C37 C36 59.2(15) . . . . ? P1 C32 C37 C36 -177.0(10) . . . . ? C43 C38 C39 C40 -58.4(13) . . . . ? P1 C38 C39 C40 169.2(8) . . . . ? C38 C39 C40 C41 55.2(14) . . . . ? C39 C40 C41 C42 -51.9(16) . . . . ? C40 C41 C42 C43 51.8(15) . . . . ? C41 C42 C43 C38 -53.6(14) . . . . ? C39 C38 C43 C42 57.3(13) . . . . ? P1 C38 C43 C42 -168.3(9) . . . . ? C49 C44 C45 C46 51.9(16) . . . . ? P1 C44 C45 C46 -175.0(11) . . . . ? C44 C45 C46 C47 -55.0(18) . . . . ? C45 C46 C47 C48 57.1(19) . . . . ? C46 C47 C48 C49 -54.3(18) . . . . ? C45 C44 C49 C48 -48.4(15) . . . . ? P1 C44 C49 C48 177.4(9) . . . . ? C47 C48 C49 C44 49.4(17) . . . . ? N2 C1 N1 C16 170.1(11) . . . . ? Ru1 C1 N1 C16 -19.1(16) . . . . ? N2 C1 N1 C2 -0.6(14) . . . . ? Ru1 C1 N1 C2 170.1(8) . . . . ? C17 C16 N1 C1 -68.5(16) . . . . ? C22 C16 N1 C1 113.2(13) . . . . ? C17 C16 N1 C2 101.8(13) . . . . ? C22 C16 N1 C2 -76.4(14) . . . . ? C3 C2 N1 C1 -6.1(13) . . . . ? C3 C2 N1 C16 -177.7(10) . . . . ? N1 C1 N2 C3 8.3(14) . . . . ? Ru1 C1 N2 C3 -161.3(10) . . . . ? N1 C1 N2 C4 -166.8(11) . . . . ? Ru1 C1 N2 C4 23.7(18) . . . . ? C2 C3 N2 C1 -12.4(15) . . . . ? C2 C3 N2 C4 162.8(11) . . . . ? C9 C4 N2 C1 -103.1(15) . . . . ? C5 C4 N2 C1 82.4(15) . . . . ? C9 C4 N2 C3 82.2(16) . . . . ? C5 C4 N2 C3 -92.3(15) . . . . ? C31 C30 N3 O2 -168.6(12) . . . . ? C31 C30 N3 O1 4.3(16) . . . . ? O2 N3 O1 Ru1 171.4(7) . . . . ? C30 N3 O1 Ru1 -3.0(12) . . . . ? C45 C44 P1 C38 162.9(10) . . . . ? C49 C44 P1 C38 -62.9(10) . . . . ? C45 C44 P1 C32 55.8(12) . . . . ? C49 C44 P1 C32 -170.0(9) . . . . ? C45 C44 P1 Ru1 -63.1(12) . . . . ? C49 C44 P1 Ru1 71.0(9) . . . . ? C39 C38 P1 C44 89.5(10) . . . . ? C43 C38 P1 C44 -42.1(10) . . . . ? C39 C38 P1 C32 -165.4(9) . . . . ? C43 C38 P1 C32 63.0(10) . . . . ? C39 C38 P1 Ru1 -47.8(10) . . . . ? C43 C38 P1 Ru1 -179.4(7) . . . . ? C33 C32 P1 C44 -95.7(10) . . . . ? C37 C32 P1 C44 141.5(10) . . . . ? C33 C32 P1 C38 155.3(10) . . . . ? C37 C32 P1 C38 32.6(11) . . . . ? C33 C32 P1 Ru1 32.7(11) . . . . ? C37 C32 P1 Ru1 -90.1(9) . . . . ? C30 C31 Ru1 O1 1.4(8) . . . . ? C30 C31 Ru1 C1 -95.0(9) . . . . ? C30 C31 Ru1 Cl1 -179.4(8) . . . . ? C30 C31 Ru1 P1 92.5(9) . . . . ? N3 O1 Ru1 C31 0.8(7) . . . . ? N3 O1 Ru1 C1 98.5(7) . . . . ? N3 O1 Ru1 Cl1 -167(3) . . . . ? N3 O1 Ru1 P1 -92.9(7) . . . . ? N2 C1 Ru1 C31 -17.1(13) . . . . ? N1 C1 Ru1 C31 174.8(10) . . . . ? N2 C1 Ru1 O1 -97.4(12) . . . . ? N1 C1 Ru1 O1 94.5(10) . . . . ? N2 C1 Ru1 Cl1 86.1(12) . . . . ? N1 C1 Ru1 Cl1 -82.0(10) . . . . ? N2 C1 Ru1 P1 132.6(12) . . . . ? N1 C1 Ru1 P1 -35(2) . . . . ? C44 P1 Ru1 C31 -58.4(6) . . . . ? C38 P1 Ru1 C31 71.5(6) . . . . ? C32 P1 Ru1 C31 -173.6(6) . . . . ? C44 P1 Ru1 O1 20.9(6) . . . . ? C38 P1 Ru1 O1 150.8(5) . . . . ? C32 P1 Ru1 O1 -94.3(5) . . . . ? C44 P1 Ru1 C1 151.5(14) . . . . ? C38 P1 Ru1 C1 -78.6(14) . . . . ? C32 P1 Ru1 C1 36.3(15) . . . . ? C44 P1 Ru1 Cl1 -162.4(5) . . . . ? C38 P1 Ru1 Cl1 -32.5(4) . . . . ? C32 P1 Ru1 Cl1 82.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.12 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 2.568 _refine_diff_density_min -1.153 _refine_diff_density_rms 0.154