Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Chen, Xiao-Ping' 'Chi, Yong-Gui' 'Guo, Jain-Ping' 'Pan, Wei-Xiong' 'Wong, Wai-Kwok' 'Wong, Wai-Yeung' _publ_contact_author_name 'Prof Wai-Kwok Wong' _publ_contact_author_address ; Department of Chemistry Hong Kong Baptist University Waterloo Road Kowloon Tong CHINA ; _publ_contact_author_email 'WKWONG@HKBU.EDU.HK' _publ_section_title ; Synthesis, structure and catalytic activity of ruthenium diaminodiphosphine complexes ; data_wy0145wm _database_code_CSD 169813 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C61 H56 Cl11 N2 P3 Ru' _chemical_formula_weight 1401.01 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' '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5904(13) _cell_length_b 12.8333(13) _cell_length_c 21.502(2) _cell_angle_alpha 93.614(2) _cell_angle_beta 100.712(2) _cell_angle_gamma 104.184(2) _cell_volume 3288.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424 _exptl_absorpt_coefficient_mu 0.797 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17759 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_sigmaI/netI 0.0435 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12575 _reflns_number_gt 9639 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1074P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0010(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 12575 _refine_ls_number_parameters 704 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1559 _refine_ls_wR_factor_gt 0.1450 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.003 _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 0.5481(3) 0.8872(3) 0.77524(16) 0.0444(8) Uani 1 1 d . . . H1A H 0.6101 0.9495 0.7933 0.053 Uiso 1 1 calc R . . H1B H 0.5728 0.8229 0.7844 0.053 Uiso 1 1 calc R . . C2 C 0.4517(3) 0.8893(3) 0.80812(17) 0.0433(8) Uani 1 1 d . . . C3 C 0.3608(3) 0.7978(4) 0.79775(19) 0.0540(10) Uani 1 1 d . . . H3 H 0.3597 0.7385 0.7702 0.065 Uiso 1 1 calc R . . C4 C 0.2726(4) 0.7946(4) 0.8281(2) 0.0619(11) Uani 1 1 d . . . H4 H 0.2130 0.7329 0.8213 0.074 Uiso 1 1 calc R . . C5 C 0.2725(4) 0.8820(4) 0.8681(2) 0.0628(12) Uani 1 1 d . . . H5 H 0.2121 0.8801 0.8875 0.075 Uiso 1 1 calc R . . C6 C 0.3620(3) 0.9727(4) 0.8796(2) 0.0566(10) Uani 1 1 d . . . H6 H 0.3617 1.0309 0.9075 0.068 Uiso 1 1 calc R . . C7 C 0.4532(3) 0.9788(3) 0.85008(17) 0.0451(9) Uani 1 1 d . . . C8 C 0.5311(4) 1.1927(3) 0.9167(2) 0.0567(10) Uani 1 1 d . . . C9 C 0.5634(4) 1.2040(4) 0.9828(2) 0.0702(13) Uani 1 1 d . . . H9 H 0.6078 1.1620 1.0021 0.084 Uiso 1 1 calc R . . C10 C 0.5301(5) 1.2778(5) 1.0207(3) 0.0874(17) Uani 1 1 d . . . H10 H 0.5526 1.2843 1.0648 0.105 Uiso 1 1 calc R . . C11 C 0.4657(6) 1.3394(5) 0.9938(3) 0.096(2) Uani 1 1 d . . . H11 H 0.4457 1.3897 1.0193 0.116 Uiso 1 1 calc R . . C12 C 0.4289(6) 1.3275(5) 0.9275(4) 0.104(2) Uani 1 1 d . . . H12 H 0.3816 1.3673 0.9088 0.124 Uiso 1 1 calc R . . C13 C 0.4644(5) 1.2545(5) 0.8896(3) 0.0850(16) Uani 1 1 d . . . H13 H 0.4421 1.2481 0.8455 0.102 Uiso 1 1 calc R . . C14 C 0.6805(3) 1.0570(4) 0.91632(19) 0.0516(10) Uani 1 1 d . . . C15 C 0.7890(4) 1.1212(4) 0.9275(3) 0.0755(14) Uani 1 1 d . . . H15A H 0.8054 1.1827 0.9067 0.091 Uiso 1 1 calc R . . C16 C 0.8744(4) 1.0946(6) 0.9695(3) 0.0892(18) Uani 1 1 d . . . H16A H 0.9463 1.1408 0.9784 0.107 Uiso 1 1 calc R . . C17 C 0.8542(4) 1.0041(5) 0.9970(3) 0.0780(15) Uani 1 1 d . . . H17A H 0.9123 0.9865 1.0241 0.094 Uiso 1 1 calc R . . C18 C 0.7484(4) 0.9367(5) 0.9858(2) 0.0720(13) Uani 1 1 d . . . H18A H 0.7346 0.8730 1.0049 0.086 Uiso 1 1 calc R . . C19 C 0.6616(4) 0.9639(4) 0.9456(2) 0.0632(12) Uani 1 1 d . . . H19A H 0.5896 0.9183 0.9385 0.076 Uiso 1 1 calc R . . C20 C 0.4769(3) 0.9843(3) 0.68965(18) 0.0481(9) Uani 1 1 d . . . H20A H 0.5193 1.0461 0.7201 0.058 Uiso 1 1 calc R . . H20B H 0.3992 0.9692 0.6934 0.058 Uiso 1 1 calc R . . C21 C 0.4861(3) 1.0106(3) 0.62290(18) 0.0460(9) Uani 1 1 d . . . H21A H 0.4373 0.9526 0.5917 0.055 Uiso 1 1 calc R . . H21B H 0.4644 1.0769 0.6150 0.055 Uiso 1 1 calc R . . C22 C 0.6267(3) 1.0573(3) 0.55574(17) 0.0413(8) Uani 1 1 d . . . H22A H 0.5816 1.1056 0.5409 0.050 Uiso 1 1 calc R . . H22B H 0.6070 0.9943 0.5244 0.050 Uiso 1 1 calc R . . C23 C 0.7498(3) 1.1141(3) 0.56391(17) 0.0416(8) Uani 1 1 d . . . C24 C 0.7815(4) 1.2232(3) 0.5560(2) 0.0534(10) Uani 1 1 d . . . H24 H 0.7266 1.2591 0.5436 0.064 Uiso 1 1 calc R . . C25 C 0.8925(4) 1.2791(4) 0.5660(2) 0.0641(12) Uani 1 1 d . . . H25 H 0.9122 1.3519 0.5599 0.077 Uiso 1 1 calc R . . C26 C 0.9744(4) 1.2265(3) 0.5854(2) 0.0569(10) Uani 1 1 d . . . H26 H 1.0496 1.2642 0.5932 0.068 Uiso 1 1 calc R . . C27 C 0.9444(3) 1.1178(3) 0.59302(18) 0.0451(8) Uani 1 1 d . . . H27 H 1.0001 1.0828 0.6056 0.054 Uiso 1 1 calc R . . C28 C 0.8332(3) 1.0603(3) 0.58225(16) 0.0377(7) Uani 1 1 d . . . C29 C 0.7527(3) 0.8589(3) 0.50432(16) 0.0376(7) Uani 1 1 d . . . C30 C 0.7836(3) 0.9219(3) 0.45713(17) 0.0456(9) Uani 1 1 d . . . H30 H 0.8217 0.9945 0.4680 0.055 Uiso 1 1 calc R . . C31 C 0.7582(3) 0.8775(4) 0.39369(18) 0.0528(10) Uani 1 1 d . . . H31 H 0.7793 0.9204 0.3625 0.063 Uiso 1 1 calc R . . C32 C 0.7020(4) 0.7701(4) 0.3772(2) 0.0619(12) Uani 1 1 d . . . H32 H 0.6850 0.7404 0.3349 0.074 Uiso 1 1 calc R . . C33 C 0.6709(4) 0.7069(4) 0.4234(2) 0.0633(12) Uani 1 1 d . . . H33 H 0.6326 0.6345 0.4121 0.076 Uiso 1 1 calc R . . C34 C 0.6964(3) 0.7507(3) 0.48685(18) 0.0508(9) Uani 1 1 d . . . H34 H 0.6756 0.7071 0.5178 0.061 Uiso 1 1 calc R . . C35 C 0.9257(3) 0.8855(3) 0.61655(17) 0.0385(8) Uani 1 1 d . . . C36 C 0.9830(3) 0.8461(3) 0.5746(2) 0.0492(9) Uani 1 1 d . . . H36 H 0.9537 0.8366 0.5309 0.059 Uiso 1 1 calc R . . C37 C 1.0826(4) 0.8212(4) 0.5972(2) 0.0629(12) Uani 1 1 d . . . H37 H 1.1204 0.7957 0.5688 0.076 Uiso 1 1 calc R . . C38 C 1.1263(4) 0.8339(4) 0.6620(2) 0.0674(13) Uani 1 1 d . . . H38 H 1.1920 0.8146 0.6774 0.081 Uiso 1 1 calc R . . C39 C 1.0723(4) 0.8752(4) 0.7033(2) 0.0626(12) Uani 1 1 d . . . H39 H 1.1035 0.8867 0.7467 0.075 Uiso 1 1 calc R . . C40 C 0.9720(3) 0.9001(3) 0.68133(19) 0.0483(9) Uani 1 1 d . . . H40 H 0.9355 0.9267 0.7101 0.058 Uiso 1 1 calc R . . C41 C 0.7060(3) 0.6231(3) 0.62884(18) 0.0465(9) Uani 1 1 d . . . C42 C 0.8111(4) 0.6308(3) 0.6160(2) 0.0541(10) Uani 1 1 d . . . H42 H 0.8726 0.6823 0.6403 0.065 Uiso 1 1 calc R . . C43 C 0.8261(5) 0.5626(4) 0.5676(2) 0.0660(12) Uani 1 1 d . . . H43 H 0.8973 0.5689 0.5595 0.079 Uiso 1 1 calc R . . C44 C 0.7347(5) 0.4850(4) 0.5310(2) 0.0693(14) Uani 1 1 d . . . H44 H 0.7442 0.4404 0.4978 0.083 Uiso 1 1 calc R . . C45 C 0.6314(5) 0.4748(4) 0.5443(2) 0.0674(13) Uani 1 1 d . . . H45 H 0.5706 0.4217 0.5207 0.081 Uiso 1 1 calc R . . C46 C 0.6158(4) 0.5429(3) 0.5928(2) 0.0546(10) Uani 1 1 d . . . H46 H 0.5446 0.5350 0.6013 0.066 Uiso 1 1 calc R . . C47 C 0.5672(4) 0.6398(3) 0.7186(2) 0.0527(10) Uani 1 1 d . . . C48 C 0.4588(4) 0.6141(4) 0.6825(2) 0.0613(11) Uani 1 1 d . . . H48 H 0.4456 0.6422 0.6438 0.074 Uiso 1 1 calc R . . C49 C 0.3694(5) 0.5474(4) 0.7024(3) 0.0846(17) Uani 1 1 d . . . H49 H 0.2978 0.5302 0.6769 0.101 Uiso 1 1 calc R . . C50 C 0.3877(6) 0.5070(5) 0.7604(4) 0.100(2) Uani 1 1 d . . . H50 H 0.3289 0.4611 0.7738 0.120 Uiso 1 1 calc R . . C51 C 0.4927(6) 0.5351(5) 0.7978(3) 0.098(2) Uani 1 1 d . . . H51 H 0.5040 0.5108 0.8377 0.118 Uiso 1 1 calc R . . C52 C 0.5836(5) 0.5993(4) 0.7777(2) 0.0722(13) Uani 1 1 d . . . H52 H 0.6549 0.6152 0.8034 0.087 Uiso 1 1 calc R . . C53 C 0.8006(3) 0.7270(3) 0.75664(17) 0.0454(9) Uani 1 1 d . . . C54 C 0.8529(4) 0.6432(4) 0.7651(2) 0.0605(11) Uani 1 1 d . . . H54 H 0.8328 0.5841 0.7341 0.073 Uiso 1 1 calc R . . C55 C 0.9333(4) 0.6465(4) 0.8183(2) 0.0737(14) Uani 1 1 d . . . H55 H 0.9676 0.5901 0.8230 0.088 Uiso 1 1 calc R . . C56 C 0.9635(4) 0.7330(5) 0.8649(2) 0.0800(16) Uani 1 1 d . . . H56 H 1.0191 0.7355 0.9006 0.096 Uiso 1 1 calc R . . C57 C 0.9116(5) 0.8162(4) 0.8590(2) 0.0730(14) Uani 1 1 d . . . H57 H 0.9307 0.8738 0.8911 0.088 Uiso 1 1 calc R . . C58 C 0.8305(4) 0.8130(3) 0.80476(19) 0.0549(10) Uani 1 1 d . . . H58 H 0.7957 0.8691 0.8006 0.066 Uiso 1 1 calc R . . C59 C 0.9385(7) 0.8196(8) 0.2042(5) 0.143(3) Uani 1 1 d . . . H59A H 1.0095 0.8580 0.2327 0.171 Uiso 1 1 calc R . . C60 C 0.2164(15) 1.5415(11) 0.9967(7) 0.222(7) Uani 1 1 d . . . H60A H 0.2899 1.5892 1.0171 0.266 Uiso 1 1 calc R . . C61 C 0.7159(7) 0.2947(5) 0.7552(3) 0.110(2) Uani 1 1 d . . . H61 H 0.7151 0.2210 0.7649 0.132 Uiso 1 1 calc R . . Cl1 Cl 0.77957(7) 1.02529(7) 0.73313(4) 0.0428(2) Uani 1 1 d . . . Cl2 Cl 0.50670(8) 0.77756(8) 0.56658(4) 0.0478(2) Uani 1 1 d . . . Cl3 Cl 0.8911(5) 0.9081(4) 0.1576(2) 0.274(2) Uani 1 1 d . . . Cl4 Cl 0.9650(5) 0.7393(5) 0.1461(3) 0.321(3) Uani 1 1 d . . . Cl5 Cl 0.8577(4) 0.7612(6) 0.24406(18) 0.374(5) Uani 1 1 d . . . Cl6 Cl 0.1321(8) 1.6056(7) 0.9962(4) 0.416(5) Uani 1 1 d . . . Cl7 Cl 0.2141(6) 1.5187(6) 0.9124(4) 0.366(4) Uani 1 1 d . . . Cl8 Cl 0.2051(5) 1.4252(5) 1.0266(3) 0.309(3) Uani 1 1 d . . . Cl9 Cl 0.8203(4) 0.3378(2) 0.71378(16) 0.2097(16) Uani 1 1 d . . . Cl10 Cl 0.5881(3) 0.2917(2) 0.70876(16) 0.2122(17) Uani 1 1 d . . . Cl11 Cl 0.7418(2) 0.37641(15) 0.82597(9) 0.1254(7) Uani 1 1 d . . . N1 N 0.5208(2) 0.8880(2) 0.70448(13) 0.0398(7) Uani 1 1 d . . . H1C H 0.4636 0.8282 0.6887 0.048 Uiso 1 1 calc R . . N2 N 0.6046(2) 1.0236(2) 0.61814(13) 0.0369(6) Uani 1 1 d . . . H2A H 0.6448 1.0803 0.6476 0.044 Uiso 1 1 calc R . . P1 P 0.57194(9) 1.10006(9) 0.86272(5) 0.0502(3) Uani 1 1 d . . . P2 P 0.78894(7) 0.91399(7) 0.58973(4) 0.0343(2) Uani 1 1 d . . . P3 P 0.68606(8) 0.72397(7) 0.68867(4) 0.0390(2) Uani 1 1 d . . . Ru1 Ru 0.65554(2) 0.88413(2) 0.651142(12) 0.03247(11) 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 0.0419(19) 0.058(2) 0.0336(18) 0.0032(16) 0.0066(15) 0.0157(17) C2 0.0397(19) 0.056(2) 0.0360(18) 0.0089(16) 0.0088(15) 0.0143(17) C3 0.053(2) 0.062(3) 0.044(2) 0.0049(19) 0.0106(19) 0.011(2) C4 0.047(2) 0.070(3) 0.062(3) 0.009(2) 0.013(2) 0.000(2) C5 0.045(2) 0.091(3) 0.055(3) 0.008(2) 0.020(2) 0.016(2) C6 0.049(2) 0.075(3) 0.050(2) 0.003(2) 0.0171(19) 0.018(2) C7 0.043(2) 0.058(2) 0.0345(18) 0.0069(17) 0.0073(16) 0.0135(17) C8 0.067(3) 0.051(2) 0.054(2) 0.0052(19) 0.017(2) 0.016(2) C9 0.082(3) 0.076(3) 0.055(3) 0.000(2) 0.020(2) 0.024(3) C10 0.106(4) 0.086(4) 0.070(3) -0.014(3) 0.032(3) 0.021(3) C11 0.134(6) 0.072(4) 0.100(5) 0.002(3) 0.061(4) 0.032(4) C12 0.134(6) 0.085(4) 0.124(6) 0.028(4) 0.059(5) 0.063(4) C13 0.112(5) 0.088(4) 0.070(3) 0.014(3) 0.033(3) 0.043(3) C14 0.049(2) 0.064(3) 0.041(2) -0.0016(19) 0.0113(18) 0.0136(19) C15 0.060(3) 0.074(3) 0.084(4) 0.013(3) 0.012(3) 0.005(2) C16 0.042(3) 0.113(5) 0.099(4) -0.004(4) 0.000(3) 0.011(3) C17 0.060(3) 0.113(5) 0.067(3) 0.002(3) 0.006(3) 0.041(3) C18 0.069(3) 0.091(4) 0.061(3) 0.010(3) 0.009(2) 0.033(3) C19 0.053(2) 0.076(3) 0.056(3) 0.006(2) 0.007(2) 0.012(2) C20 0.046(2) 0.060(2) 0.046(2) 0.0097(18) 0.0135(17) 0.0241(18) C21 0.043(2) 0.056(2) 0.044(2) 0.0099(17) 0.0089(16) 0.0199(17) C22 0.0414(19) 0.048(2) 0.0377(18) 0.0127(16) 0.0068(15) 0.0161(16) C23 0.048(2) 0.043(2) 0.0368(18) 0.0079(15) 0.0104(16) 0.0136(16) C24 0.058(2) 0.042(2) 0.068(3) 0.0204(19) 0.020(2) 0.0192(18) C25 0.071(3) 0.041(2) 0.084(3) 0.016(2) 0.023(3) 0.012(2) C26 0.049(2) 0.048(2) 0.070(3) 0.008(2) 0.017(2) 0.0019(18) C27 0.045(2) 0.043(2) 0.047(2) 0.0065(17) 0.0117(17) 0.0086(16) C28 0.0432(19) 0.0368(18) 0.0339(17) 0.0059(14) 0.0088(15) 0.0109(15) C29 0.0388(18) 0.0406(19) 0.0347(17) 0.0039(14) 0.0065(15) 0.0138(15) C30 0.045(2) 0.053(2) 0.0397(19) 0.0027(17) 0.0107(16) 0.0127(17) C31 0.055(2) 0.073(3) 0.038(2) 0.0142(19) 0.0161(18) 0.024(2) C32 0.061(3) 0.081(3) 0.040(2) -0.009(2) 0.008(2) 0.019(2) C33 0.074(3) 0.056(3) 0.049(2) -0.014(2) 0.011(2) 0.002(2) C34 0.061(2) 0.051(2) 0.039(2) 0.0002(17) 0.0116(18) 0.0121(19) C35 0.0364(18) 0.0374(18) 0.0422(19) 0.0095(15) 0.0069(15) 0.0100(14) C36 0.047(2) 0.055(2) 0.051(2) 0.0104(18) 0.0137(18) 0.0192(18) C37 0.057(3) 0.077(3) 0.069(3) 0.019(2) 0.025(2) 0.032(2) C38 0.049(2) 0.087(3) 0.073(3) 0.021(3) 0.005(2) 0.032(2) C39 0.052(2) 0.080(3) 0.053(2) 0.013(2) -0.004(2) 0.022(2) C40 0.046(2) 0.052(2) 0.047(2) 0.0047(17) 0.0046(17) 0.0149(17) C41 0.060(2) 0.0338(19) 0.045(2) 0.0050(16) 0.0080(18) 0.0135(17) C42 0.065(3) 0.039(2) 0.061(3) 0.0083(18) 0.016(2) 0.0153(19) C43 0.082(3) 0.053(3) 0.074(3) 0.004(2) 0.028(3) 0.028(2) C44 0.113(4) 0.049(3) 0.058(3) 0.002(2) 0.027(3) 0.037(3) C45 0.087(3) 0.047(2) 0.061(3) -0.005(2) 0.000(3) 0.018(2) C46 0.062(3) 0.041(2) 0.053(2) -0.0031(18) 0.001(2) 0.0104(18) C47 0.065(3) 0.039(2) 0.053(2) 0.0041(18) 0.022(2) 0.0040(18) C48 0.056(3) 0.054(3) 0.068(3) 0.000(2) 0.021(2) 0.000(2) C49 0.077(3) 0.060(3) 0.106(5) -0.008(3) 0.034(3) -0.010(3) C50 0.104(5) 0.068(4) 0.130(6) 0.023(4) 0.061(5) -0.005(3) C51 0.120(5) 0.083(4) 0.102(5) 0.040(4) 0.055(4) 0.013(4) C52 0.082(3) 0.063(3) 0.072(3) 0.027(3) 0.026(3) 0.009(3) C53 0.050(2) 0.045(2) 0.0388(19) 0.0120(16) 0.0038(17) 0.0097(17) C54 0.066(3) 0.051(2) 0.062(3) 0.011(2) 0.000(2) 0.018(2) C55 0.079(3) 0.077(3) 0.069(3) 0.022(3) 0.003(3) 0.032(3) C56 0.065(3) 0.098(4) 0.062(3) 0.030(3) -0.015(3) 0.009(3) C57 0.086(4) 0.069(3) 0.051(3) 0.005(2) -0.007(2) 0.013(3) C58 0.063(3) 0.053(2) 0.045(2) 0.0073(18) 0.003(2) 0.015(2) C59 0.094(5) 0.143(7) 0.150(8) -0.019(6) -0.015(5) -0.009(5) C60 0.32(2) 0.161(11) 0.206(14) 0.052(10) 0.036(13) 0.118(12) C61 0.170(7) 0.059(4) 0.100(5) 0.005(3) 0.026(5) 0.030(4) Cl1 0.0426(5) 0.0418(5) 0.0384(4) -0.0021(4) 0.0010(4) 0.0076(4) Cl2 0.0457(5) 0.0487(5) 0.0402(5) -0.0045(4) -0.0018(4) 0.0063(4) Cl3 0.323(6) 0.228(4) 0.231(4) 0.046(3) -0.049(4) 0.072(4) Cl4 0.330(7) 0.377(8) 0.280(5) -0.028(5) 0.155(5) 0.085(5) Cl5 0.228(4) 0.590(10) 0.151(3) 0.013(4) 0.058(3) -0.184(5) Cl6 0.475(11) 0.359(9) 0.429(10) 0.024(8) -0.024(9) 0.232(9) Cl7 0.385(9) 0.341(8) 0.310(7) 0.019(6) 0.033(7) 0.017(6) Cl8 0.322(6) 0.317(6) 0.352(7) 0.133(6) 0.129(6) 0.136(5) Cl9 0.340(5) 0.131(2) 0.204(3) 0.012(2) 0.173(3) 0.062(2) Cl10 0.257(4) 0.123(2) 0.199(3) 0.0034(18) -0.096(3) 0.053(2) Cl11 0.185(2) 0.0819(11) 0.0967(12) -0.0018(9) 0.0351(13) 0.0093(12) N1 0.0386(15) 0.0453(17) 0.0345(15) 0.0035(13) 0.0086(13) 0.0089(13) N2 0.0380(15) 0.0388(16) 0.0346(15) 0.0026(12) 0.0045(12) 0.0142(12) P1 0.0518(6) 0.0555(6) 0.0427(5) 0.0046(5) 0.0127(5) 0.0106(5) P2 0.0359(4) 0.0347(5) 0.0321(4) 0.0036(3) 0.0059(4) 0.0096(3) P3 0.0441(5) 0.0333(5) 0.0370(5) 0.0050(4) 0.0057(4) 0.0072(4) Ru1 0.03366(16) 0.03345(16) 0.02847(15) 0.00187(10) 0.00390(11) 0.00769(11) _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 N1 1.497(4) . ? C1 C2 1.518(5) . ? C2 C3 1.397(6) . ? C2 C7 1.409(5) . ? C3 C4 1.383(6) . ? C4 C5 1.370(6) . ? C5 C6 1.379(6) . ? C6 C7 1.401(5) . ? C7 P1 1.840(4) . ? C8 C13 1.370(7) . ? C8 C9 1.392(6) . ? C8 P1 1.837(4) . ? C9 C10 1.399(7) . ? C10 C11 1.347(9) . ? C11 C12 1.401(9) . ? C12 C13 1.409(8) . ? C14 C19 1.376(6) . ? C14 C15 1.380(6) . ? C14 P1 1.835(4) . ? C15 C16 1.396(7) . ? C16 C17 1.327(8) . ? C17 C18 1.368(8) . ? C18 C19 1.391(6) . ? C20 N1 1.501(5) . ? C20 C21 1.514(5) . ? C21 N2 1.483(5) . ? C22 N2 1.489(4) . ? C22 C23 1.514(5) . ? C23 C24 1.389(5) . ? C23 C28 1.404(5) . ? C24 C25 1.375(6) . ? C25 C26 1.382(6) . ? C26 C27 1.381(5) . ? C27 C28 1.383(5) . ? C28 P2 1.849(4) . ? C29 C34 1.388(5) . ? C29 C30 1.389(5) . ? C29 P2 1.857(3) . ? C30 C31 1.392(5) . ? C31 C32 1.376(6) . ? C32 C33 1.373(7) . ? C33 C34 1.390(5) . ? C35 C40 1.388(5) . ? C35 C36 1.399(5) . ? C35 P2 1.843(3) . ? C36 C37 1.378(5) . ? C37 C38 1.382(6) . ? C38 C39 1.369(7) . ? C39 C40 1.384(5) . ? C41 C42 1.382(6) . ? C41 C46 1.396(6) . ? C41 P3 1.861(4) . ? C42 C43 1.388(6) . ? C43 C44 1.392(7) . ? C44 C45 1.359(7) . ? C45 C46 1.392(6) . ? C47 C48 1.388(6) . ? C47 C52 1.403(6) . ? C47 P3 1.864(4) . ? C48 C49 1.392(7) . ? C49 C50 1.382(9) . ? C50 C51 1.364(9) . ? C51 C52 1.392(8) . ? C53 C58 1.392(5) . ? C53 C54 1.397(6) . ? C53 P3 1.844(4) . ? C54 C55 1.370(6) . ? C55 C56 1.375(7) . ? C56 C57 1.383(7) . ? C57 C58 1.392(6) . ? C59 Cl5 1.536(10) . ? C59 Cl4 1.701(10) . ? C59 Cl3 1.704(10) . ? C60 Cl6 1.493(14) . ? C60 Cl8 1.647(13) . ? C60 Cl7 1.811(15) . ? C61 Cl10 1.719(8) . ? C61 Cl9 1.722(8) . ? C61 Cl11 1.723(7) . ? Cl1 Ru1 2.4527(9) . ? Cl2 Ru1 2.4191(9) . ? N1 Ru1 2.226(3) . ? N2 Ru1 2.162(3) . ? P2 Ru1 2.2987(9) . ? P3 Ru1 2.3461(10) . ? 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 N1 C1 C2 114.7(3) . . ? C3 C2 C7 119.4(4) . . ? C3 C2 C1 118.5(3) . . ? C7 C2 C1 122.1(3) . . ? C4 C3 C2 120.6(4) . . ? C5 C4 C3 120.2(4) . . ? C4 C5 C6 120.1(4) . . ? C5 C6 C7 121.3(4) . . ? C6 C7 C2 118.2(4) . . ? C6 C7 P1 122.4(3) . . ? C2 C7 P1 119.4(3) . . ? C13 C8 C9 118.3(4) . . ? C13 C8 P1 117.3(4) . . ? C9 C8 P1 124.4(4) . . ? C8 C9 C10 120.9(5) . . ? C11 C10 C9 120.6(6) . . ? C10 C11 C12 119.8(5) . . ? C11 C12 C13 119.3(6) . . ? C8 C13 C12 121.0(6) . . ? C19 C14 C15 117.4(4) . . ? C19 C14 P1 124.5(3) . . ? C15 C14 P1 118.1(4) . . ? C14 C15 C16 120.7(5) . . ? C17 C16 C15 120.7(5) . . ? C16 C17 C18 120.4(5) . . ? C17 C18 C19 119.6(5) . . ? C14 C19 C18 121.2(5) . . ? N1 C20 C21 110.6(3) . . ? N2 C21 C20 107.2(3) . . ? N2 C22 C23 108.9(3) . . ? C24 C23 C28 119.0(4) . . ? C24 C23 C22 119.5(3) . . ? C28 C23 C22 121.4(3) . . ? C25 C24 C23 121.4(4) . . ? C24 C25 C26 119.5(4) . . ? C27 C26 C25 119.9(4) . . ? C26 C27 C28 121.1(4) . . ? C27 C28 C23 119.1(3) . . ? C27 C28 P2 122.7(3) . . ? C23 C28 P2 118.2(3) . . ? C34 C29 C30 118.5(3) . . ? C34 C29 P2 119.4(3) . . ? C30 C29 P2 122.1(3) . . ? C29 C30 C31 120.8(4) . . ? C32 C31 C30 119.9(4) . . ? C33 C32 C31 120.0(4) . . ? C32 C33 C34 120.4(4) . . ? C29 C34 C33 120.5(4) . . ? C40 C35 C36 118.5(3) . . ? C40 C35 P2 118.7(3) . . ? C36 C35 P2 122.8(3) . . ? C37 C36 C35 120.6(4) . . ? C36 C37 C38 120.2(4) . . ? C39 C38 C37 119.6(4) . . ? C38 C39 C40 120.8(4) . . ? C39 C40 C35 120.2(4) . . ? C42 C41 C46 118.2(4) . . ? C42 C41 P3 120.0(3) . . ? C46 C41 P3 121.7(3) . . ? C41 C42 C43 121.0(4) . . ? C42 C43 C44 120.1(5) . . ? C45 C44 C43 119.4(4) . . ? C44 C45 C46 120.7(5) . . ? C45 C46 C41 120.6(4) . . ? C48 C47 C52 117.6(4) . . ? C48 C47 P3 120.8(3) . . ? C52 C47 P3 121.6(4) . . ? C47 C48 C49 121.9(5) . . ? C50 C49 C48 119.5(6) . . ? C51 C50 C49 119.4(5) . . ? C50 C51 C52 121.7(6) . . ? C51 C52 C47 119.8(5) . . ? C58 C53 C54 118.0(4) . . ? C58 C53 P3 118.4(3) . . ? C54 C53 P3 123.4(3) . . ? C55 C54 C53 121.2(4) . . ? C54 C55 C56 120.2(5) . . ? C55 C56 C57 120.3(4) . . ? C56 C57 C58 119.4(5) . . ? C57 C58 C53 120.9(4) . . ? Cl5 C59 Cl4 115.5(6) . . ? Cl5 C59 Cl3 115.6(7) . . ? Cl4 C59 Cl3 98.2(6) . . ? Cl6 C60 Cl8 123.3(13) . . ? Cl6 C60 Cl7 101.2(9) . . ? Cl8 C60 Cl7 108.5(9) . . ? Cl10 C61 Cl9 109.9(4) . . ? Cl10 C61 Cl11 111.5(4) . . ? Cl9 C61 Cl11 110.5(4) . . ? C1 N1 C20 109.1(3) . . ? C1 N1 Ru1 117.8(2) . . ? C20 N1 Ru1 108.9(2) . . ? C21 N2 C22 112.7(3) . . ? C21 N2 Ru1 108.4(2) . . ? C22 N2 Ru1 118.6(2) . . ? C14 P1 C8 102.33(19) . . ? C14 P1 C7 101.68(19) . . ? C8 P1 C7 102.4(2) . . ? C35 P2 C28 100.88(16) . . ? C35 P2 C29 101.94(16) . . ? C28 P2 C29 99.93(16) . . ? C35 P2 Ru1 120.92(12) . . ? C28 P2 Ru1 109.08(11) . . ? C29 P2 Ru1 120.55(12) . . ? C53 P3 C41 102.01(18) . . ? C53 P3 C47 98.91(19) . . ? C41 P3 C47 100.60(18) . . ? C53 P3 Ru1 121.23(13) . . ? C41 P3 Ru1 116.10(12) . . ? C47 P3 Ru1 114.71(14) . . ? N2 Ru1 N1 79.20(11) . . ? N2 Ru1 P2 88.85(8) . . ? N1 Ru1 P2 167.97(8) . . ? N2 Ru1 P3 172.31(8) . . ? N1 Ru1 P3 94.06(8) . . ? P2 Ru1 P3 97.95(3) . . ? N2 Ru1 Cl2 86.37(8) . . ? N1 Ru1 Cl2 85.63(8) . . ? P2 Ru1 Cl2 95.10(3) . . ? P3 Ru1 Cl2 89.46(3) . . ? N2 Ru1 Cl1 80.35(8) . . ? N1 Ru1 Cl1 87.02(8) . . ? P2 Ru1 Cl1 89.61(3) . . ? P3 Ru1 Cl1 103.15(3) . . ? Cl2 Ru1 Cl1 165.83(3) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.906 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.087 #===================End of compound 2========================= #===================Data of compound 4======================== data_p21c _database_code_CSD 169814 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H55 Cl2 N2 O2 P3 Ru' _chemical_formula_weight 1076.92 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 P21/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 17.8125(13) _cell_length_b 13.7088(10) _cell_length_c 22.0435(15) _cell_angle_alpha 90.00 _cell_angle_beta 104.775(2) _cell_angle_gamma 90.00 _cell_volume 5204.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2216 _exptl_absorpt_coefficient_mu 0.540 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30206 _diffrn_reflns_av_R_equivalents 0.0828 _diffrn_reflns_av_sigmaI/netI 0.1786 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 27.51 _reflns_number_total 11649 _reflns_number_gt 4880 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0265P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00015(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 11649 _refine_ls_number_parameters 613 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1449 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.0921 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 0.784 _refine_ls_restrained_S_all 0.784 _refine_ls_shift/su_max 0.005 _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 Ru1 Ru 0.28577(2) -0.20429(2) 0.641926(14) 0.03527(11) Uani 1 1 d . . . Cl1 Cl 0.15282(6) -0.15227(8) 0.60117(5) 0.0497(3) Uani 1 1 d . . . Cl2 Cl 0.40933(6) -0.25705(7) 0.70584(4) 0.0471(3) Uani 1 1 d . . . P1 P 0.13078(7) 0.12645(9) 0.72098(5) 0.0446(3) Uani 1 1 d . . . P2 P 0.25411(8) -0.35316(9) 0.59562(5) 0.0502(3) Uani 1 1 d . . . P3 P 0.34607(7) -0.13752(8) 0.56865(4) 0.0366(3) Uani 1 1 d . . . O1 O 0.1168(2) 0.0260(2) 0.73648(14) 0.0816(10) Uani 1 1 d . . . C1 C 0.0935(3) 0.1573(3) 0.64024(19) 0.0465(12) Uani 1 1 d . . . C2 C 0.1174(3) 0.2380(4) 0.6138(2) 0.0864(19) Uani 1 1 d . . . H2A H 0.1571 0.2766 0.6374 0.104 Uiso 1 1 calc R . . C3 C 0.0825(4) 0.2625(4) 0.5516(3) 0.109(2) Uani 1 1 d . . . H3A H 0.0991 0.3171 0.5335 0.131 Uiso 1 1 calc R . . C4 C 0.0242(4) 0.2061(5) 0.5178(2) 0.0907(19) Uani 1 1 d . . . H4A H -0.0004 0.2236 0.4767 0.109 Uiso 1 1 calc R . . C5 C 0.0017(3) 0.1261(4) 0.5424(3) 0.0844(18) Uani 1 1 d . . . H5A H -0.0370 0.0867 0.5182 0.101 Uiso 1 1 calc R . . C6 C 0.0357(3) 0.1019(4) 0.6034(2) 0.0689(15) Uani 1 1 d . . . H6A H 0.0190 0.0463 0.6203 0.083 Uiso 1 1 calc R . . C7 C 0.0839(2) 0.2081(3) 0.76378(19) 0.0460(11) Uani 1 1 d . . . C8 C 0.0891(4) 0.1862(4) 0.8243(3) 0.136(3) Uani 1 1 d . . . H8A H 0.1167 0.1311 0.8418 0.164 Uiso 1 1 calc R . . C9 C 0.0543(6) 0.2435(5) 0.8610(3) 0.173(4) Uani 1 1 d . . . H9A H 0.0608 0.2284 0.9032 0.207 Uiso 1 1 calc R . . C10 C 0.0113(4) 0.3207(5) 0.8360(3) 0.100(2) Uani 1 1 d . . . H10A H -0.0143 0.3574 0.8599 0.120 Uiso 1 1 calc R . . C11 C 0.0059(3) 0.3436(4) 0.7779(3) 0.099(2) Uani 1 1 d . . . H11A H -0.0222 0.3986 0.7609 0.119 Uiso 1 1 calc R . . C12 C 0.0416(3) 0.2872(4) 0.7405(2) 0.092(2) Uani 1 1 d . . . H12A H 0.0361 0.3046 0.6988 0.110 Uiso 1 1 calc R . . C13 C 0.2324(2) 0.1610(3) 0.74097(17) 0.0369(10) Uani 1 1 d . . . C14 C 0.2564(3) 0.2408(3) 0.78066(19) 0.0551(13) Uani 1 1 d . . . H14A H 0.2197 0.2760 0.7950 0.066 Uiso 1 1 calc R . . C15 C 0.3329(3) 0.2680(3) 0.7988(2) 0.0700(15) Uani 1 1 d . . . H15A H 0.3475 0.3221 0.8246 0.084 Uiso 1 1 calc R . . C16 C 0.3879(3) 0.2158(4) 0.7790(2) 0.0695(15) Uani 1 1 d . . . H16A H 0.4401 0.2326 0.7922 0.083 Uiso 1 1 calc R . . C17 C 0.3644(3) 0.1381(3) 0.7394(2) 0.0544(13) Uani 1 1 d . . . H17A H 0.4017 0.1038 0.7253 0.065 Uiso 1 1 calc R . . C18 C 0.2877(2) 0.1085(3) 0.71945(17) 0.0364(10) Uani 1 1 d . . . C19 C 0.2694(2) 0.0227(3) 0.67483(16) 0.0396(11) Uani 1 1 d . . . H19A H 0.2135 0.0157 0.6606 0.047 Uiso 1 1 calc R . . H19B H 0.2886 0.0369 0.6383 0.047 Uiso 1 1 calc R . . C20 C 0.2766(3) -0.0911(3) 0.76039(18) 0.0566(13) Uani 1 1 d . . . H20A H 0.3096 -0.0558 0.7953 0.068 Uiso 1 1 calc R . . H20B H 0.2239 -0.0674 0.7545 0.068 Uiso 1 1 calc R . . C21 C 0.2794(3) -0.1975(3) 0.77534(18) 0.0614(14) Uani 1 1 d . . . H21A H 0.3330 -0.2185 0.7901 0.074 Uiso 1 1 calc R . . H21B H 0.2535 -0.2097 0.8083 0.074 Uiso 1 1 calc R . . C22 C 0.2336(3) -0.3570(4) 0.7308(2) 0.0795(17) Uani 1 1 d . . . H22A H 0.2236 -0.3658 0.7717 0.095 Uiso 1 1 calc R . . H22B H 0.2821 -0.3895 0.7313 0.095 Uiso 1 1 calc R . . C23 C 0.1686(3) -0.4036(4) 0.6813(3) 0.0752(16) Uani 1 1 d . . . C24 C 0.1067(4) -0.4427(4) 0.7002(3) 0.104(2) Uani 1 1 d . . . H24A H 0.1073 -0.4429 0.7425 0.125 Uiso 1 1 calc R . . C25 C 0.0452(4) -0.4810(5) 0.6575(4) 0.117(3) Uani 1 1 d . . . H25A H 0.0045 -0.5088 0.6708 0.141 Uiso 1 1 calc R . . C26 C 0.0425(4) -0.4788(4) 0.5946(3) 0.108(2) Uani 1 1 d . . . H26A H -0.0003 -0.5030 0.5649 0.130 Uiso 1 1 calc R . . C27 C 0.1047(3) -0.4400(4) 0.5768(2) 0.0822(18) Uani 1 1 d . . . H27A H 0.1033 -0.4393 0.5343 0.099 Uiso 1 1 calc R . . C28 C 0.1691(3) -0.4020(3) 0.6186(2) 0.0605(14) Uani 1 1 d . . . C29 C 0.3213(3) -0.4559(3) 0.6179(2) 0.0601(14) Uani 1 1 d . . . C30 C 0.3990(3) -0.4434(3) 0.6195(2) 0.0618(14) Uani 1 1 d . . . H30A H 0.4160 -0.3835 0.6083 0.074 Uiso 1 1 calc R . . C31 C 0.4524(3) -0.5202(4) 0.6379(2) 0.0775(17) Uani 1 1 d . . . H31A H 0.5046 -0.5108 0.6397 0.093 Uiso 1 1 calc R . . C32 C 0.4269(5) -0.6088(5) 0.6531(3) 0.105(2) Uani 1 1 d . . . H32A H 0.4618 -0.6600 0.6653 0.126 Uiso 1 1 calc R . . C33 C 0.3504(5) -0.6218(5) 0.6504(3) 0.123(3) Uani 1 1 d . . . H33A H 0.3330 -0.6823 0.6602 0.148 Uiso 1 1 calc R . . C34 C 0.2989(4) -0.5468(4) 0.6334(3) 0.101(2) Uani 1 1 d . . . H34A H 0.2470 -0.5573 0.6323 0.121 Uiso 1 1 calc R . . C35 C 0.2210(3) -0.3679(4) 0.5103(2) 0.0552(13) Uani 1 1 d . . . C36 C 0.1745(3) -0.2972(4) 0.4762(2) 0.0641(14) Uani 1 1 d . . . H36A H 0.1619 -0.2423 0.4963 0.077 Uiso 1 1 calc R . . C37 C 0.1458(3) -0.3070(5) 0.4113(2) 0.0855(18) Uani 1 1 d . . . H37A H 0.1150 -0.2582 0.3882 0.103 Uiso 1 1 calc R . . C38 C 0.1630(4) -0.3878(6) 0.3821(3) 0.097(2) Uani 1 1 d . . . H38A H 0.1424 -0.3956 0.3391 0.116 Uiso 1 1 calc R . . C39 C 0.2107(4) -0.4579(5) 0.4156(3) 0.092(2) Uani 1 1 d . . . H39A H 0.2235 -0.5121 0.3950 0.111 Uiso 1 1 calc R . . C40 C 0.2397(3) -0.4492(4) 0.4793(2) 0.0780(17) Uani 1 1 d . . . H40A H 0.2718 -0.4975 0.5017 0.094 Uiso 1 1 calc R . . C41 C 0.2908(3) -0.0789(3) 0.49546(17) 0.0423(11) Uani 1 1 d . . . C42 C 0.2211(3) -0.0340(3) 0.4939(2) 0.0625(14) Uani 1 1 d . . . H42A H 0.2003 -0.0385 0.5284 0.075 Uiso 1 1 calc R . . C43 C 0.1814(3) 0.0181(4) 0.4413(2) 0.0897(19) Uani 1 1 d . . . H43A H 0.1345 0.0482 0.4410 0.108 Uiso 1 1 calc R . . C44 C 0.2111(4) 0.0252(4) 0.3900(2) 0.090(2) Uani 1 1 d . . . H44A H 0.1839 0.0587 0.3545 0.108 Uiso 1 1 calc R . . C45 C 0.2808(4) -0.0173(4) 0.3912(2) 0.0800(18) Uani 1 1 d . . . H45A H 0.3016 -0.0108 0.3568 0.096 Uiso 1 1 calc R . . C46 C 0.3209(3) -0.0699(3) 0.44317(19) 0.0581(14) Uani 1 1 d . . . H46A H 0.3679 -0.0993 0.4431 0.070 Uiso 1 1 calc R . . C47 C 0.4148(2) -0.0369(3) 0.60021(18) 0.0378(10) Uani 1 1 d . . . C48 C 0.4698(2) -0.0452(3) 0.65813(18) 0.0441(11) Uani 1 1 d . . . H48A H 0.4705 -0.1014 0.6818 0.053 Uiso 1 1 calc R . . C49 C 0.5227(3) 0.0277(4) 0.6809(2) 0.0546(13) Uani 1 1 d . . . H49A H 0.5585 0.0199 0.7195 0.066 Uiso 1 1 calc R . . C50 C 0.5229(3) 0.1112(4) 0.6474(2) 0.0656(15) Uani 1 1 d . . . H50A H 0.5595 0.1595 0.6626 0.079 Uiso 1 1 calc R . . C51 C 0.4695(3) 0.1235(4) 0.5917(2) 0.0777(17) Uani 1 1 d . . . H51A H 0.4687 0.1814 0.5695 0.093 Uiso 1 1 calc R . . C52 C 0.4160(3) 0.0500(3) 0.56747(19) 0.0612(14) Uani 1 1 d . . . H52A H 0.3805 0.0591 0.5289 0.073 Uiso 1 1 calc R . . C53 C 0.4103(3) -0.2189(3) 0.53848(18) 0.0418(11) Uani 1 1 d . . . C54 C 0.4889(3) -0.2288(3) 0.56721(19) 0.0526(13) Uani 1 1 d . . . H54A H 0.5114 -0.1881 0.6006 0.063 Uiso 1 1 calc R . . C55 C 0.5346(3) -0.2971(4) 0.5478(2) 0.0691(15) Uani 1 1 d . . . H55A H 0.5870 -0.3024 0.5682 0.083 Uiso 1 1 calc R . . C56 C 0.5024(4) -0.3574(3) 0.4980(2) 0.0716(16) Uani 1 1 d . . . H56A H 0.5325 -0.4051 0.4856 0.086 Uiso 1 1 calc R . . C57 C 0.4258(4) -0.3470(3) 0.4667(2) 0.0668(15) Uani 1 1 d . . . H57A H 0.4047 -0.3857 0.4319 0.080 Uiso 1 1 calc R . . C58 C 0.3802(3) -0.2799(3) 0.48644(19) 0.0536(13) Uani 1 1 d . . . H58A H 0.3281 -0.2744 0.4650 0.064 Uiso 1 1 calc R . . N1 N 0.30318(19) -0.0718(2) 0.70227(13) 0.0385(9) Uani 1 1 d . . . H1A H 0.3554 -0.0624 0.7152 0.046 Uiso 1 1 calc R . . N2 N 0.2412(2) -0.2520(3) 0.71930(14) 0.0472(10) Uani 1 1 d . . . H2B H 0.1915 -0.2295 0.7096 0.057 Uiso 1 1 calc R . . OW1 O 0.2629(10) 0.2870(12) 0.4530(7) 0.322(8) Uiso 0.50 1 d P . . OW2 O 0.2655(12) 0.2231(13) 0.5462(9) 0.380(10) Uiso 0.50 1 d P . . 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 0.0329(2) 0.0400(2) 0.03296(18) 0.00368(18) 0.00859(14) 0.00196(19) Cl1 0.0325(7) 0.0639(8) 0.0504(6) 0.0101(6) 0.0064(5) 0.0004(6) Cl2 0.0412(7) 0.0490(7) 0.0487(6) 0.0045(5) 0.0071(5) 0.0118(5) P1 0.0361(8) 0.0467(8) 0.0526(7) 0.0022(6) 0.0143(6) 0.0017(6) P2 0.0554(9) 0.0458(8) 0.0497(7) 0.0020(6) 0.0136(7) -0.0100(7) P3 0.0371(7) 0.0402(7) 0.0327(6) -0.0019(5) 0.0090(5) -0.0026(6) O1 0.074(3) 0.069(2) 0.105(3) 0.001(2) 0.030(2) -0.004(2) C1 0.038(3) 0.049(3) 0.051(3) -0.005(2) 0.009(2) 0.003(2) C2 0.095(5) 0.108(5) 0.049(3) 0.006(3) 0.005(3) -0.040(4) C3 0.122(6) 0.133(6) 0.062(4) 0.025(4) 0.005(4) -0.043(5) C4 0.082(5) 0.133(6) 0.044(3) 0.009(4) -0.007(3) -0.005(4) C5 0.067(4) 0.100(5) 0.068(4) 0.003(4) -0.016(3) -0.010(4) C6 0.055(4) 0.069(4) 0.072(4) -0.002(3) -0.002(3) -0.008(3) C7 0.035(3) 0.055(3) 0.052(3) 0.004(3) 0.018(2) 0.005(2) C8 0.251(9) 0.100(5) 0.098(4) 0.045(4) 0.119(5) 0.087(5) C9 0.340(13) 0.090(5) 0.156(7) 0.024(5) 0.188(8) 0.063(7) C10 0.117(6) 0.074(5) 0.141(6) -0.020(5) 0.095(5) 0.002(4) C11 0.103(6) 0.100(5) 0.091(4) -0.005(4) 0.019(4) 0.061(4) C12 0.122(5) 0.092(4) 0.060(3) 0.009(3) 0.021(3) 0.057(4) C13 0.029(3) 0.038(3) 0.042(2) -0.003(2) 0.007(2) 0.003(2) C14 0.040(3) 0.055(3) 0.070(3) -0.021(3) 0.014(3) 0.004(2) C15 0.049(4) 0.074(4) 0.081(3) -0.034(3) 0.005(3) -0.006(3) C16 0.034(3) 0.083(4) 0.086(4) -0.023(3) 0.006(3) -0.007(3) C17 0.036(3) 0.058(3) 0.071(3) -0.013(3) 0.017(3) 0.006(2) C18 0.031(3) 0.042(3) 0.036(2) 0.002(2) 0.008(2) 0.001(2) C19 0.040(3) 0.043(3) 0.036(2) 0.002(2) 0.012(2) 0.009(2) C20 0.078(4) 0.056(3) 0.044(3) 0.004(2) 0.032(3) 0.016(3) C21 0.086(4) 0.063(3) 0.043(3) 0.007(3) 0.030(3) 0.008(3) C22 0.100(5) 0.072(4) 0.079(4) 0.029(3) 0.045(4) 0.007(4) C23 0.068(4) 0.078(4) 0.079(4) 0.016(3) 0.019(3) -0.030(3) C24 0.107(6) 0.114(5) 0.099(5) 0.026(4) 0.040(4) -0.051(4) C25 0.089(6) 0.124(6) 0.142(6) 0.030(5) 0.036(5) -0.055(5) C26 0.095(6) 0.113(5) 0.116(5) 0.010(5) 0.025(5) -0.053(4) C27 0.074(5) 0.085(4) 0.085(4) -0.001(3) 0.016(4) -0.040(4) C28 0.065(4) 0.056(3) 0.064(3) 0.012(3) 0.021(3) -0.019(3) C29 0.090(5) 0.039(3) 0.054(3) 0.000(2) 0.025(3) -0.002(3) C30 0.086(5) 0.043(3) 0.060(3) -0.005(3) 0.027(3) 0.009(3) C31 0.101(5) 0.057(4) 0.085(4) -0.011(3) 0.043(4) 0.022(4) C32 0.159(8) 0.061(5) 0.105(5) 0.019(4) 0.054(6) 0.050(5) C33 0.167(9) 0.058(5) 0.160(6) 0.044(4) 0.070(7) 0.024(5) C34 0.111(6) 0.055(4) 0.140(5) 0.019(4) 0.039(4) -0.006(4) C35 0.064(4) 0.049(3) 0.054(3) -0.008(3) 0.018(3) -0.022(3) C36 0.065(4) 0.080(4) 0.048(3) -0.009(3) 0.014(3) -0.014(3) C37 0.084(5) 0.121(5) 0.047(3) -0.011(4) 0.007(3) -0.027(4) C38 0.090(6) 0.154(7) 0.048(4) -0.030(4) 0.017(4) -0.061(5) C39 0.110(6) 0.099(5) 0.076(5) -0.045(4) 0.037(4) -0.042(4) C40 0.106(5) 0.062(4) 0.066(4) -0.019(3) 0.021(3) -0.019(3) C41 0.047(3) 0.046(3) 0.030(2) 0.001(2) 0.004(2) -0.014(2) C42 0.044(4) 0.082(4) 0.060(3) 0.026(3) 0.011(3) -0.001(3) C43 0.064(4) 0.111(5) 0.088(4) 0.058(4) 0.010(4) 0.015(3) C44 0.086(5) 0.113(5) 0.060(4) 0.041(3) -0.002(4) 0.001(4) C45 0.110(6) 0.085(5) 0.042(3) 0.012(3) 0.015(4) -0.016(4) C46 0.073(4) 0.061(3) 0.042(3) 0.003(3) 0.017(3) -0.002(3) C47 0.038(3) 0.038(3) 0.041(2) -0.005(2) 0.016(2) -0.004(2) C48 0.040(3) 0.046(3) 0.045(3) -0.006(2) 0.009(2) 0.000(2) C49 0.041(3) 0.070(4) 0.051(3) -0.017(3) 0.007(2) -0.011(3) C50 0.059(4) 0.074(4) 0.067(4) -0.027(3) 0.022(3) -0.033(3) C51 0.100(5) 0.059(4) 0.072(4) 0.002(3) 0.017(3) -0.042(3) C52 0.074(4) 0.056(3) 0.047(3) 0.005(3) 0.003(3) -0.019(3) C53 0.056(3) 0.038(3) 0.037(2) 0.003(2) 0.021(2) 0.000(2) C54 0.056(4) 0.055(3) 0.046(3) -0.010(2) 0.014(3) 0.011(3) C55 0.064(4) 0.075(4) 0.071(3) -0.008(3) 0.024(3) 0.022(3) C56 0.094(5) 0.058(4) 0.079(4) -0.010(3) 0.054(4) 0.009(4) C57 0.092(5) 0.050(3) 0.066(3) -0.022(3) 0.034(3) -0.006(3) C58 0.065(4) 0.053(3) 0.050(3) -0.008(2) 0.027(3) -0.011(3) N1 0.038(2) 0.044(2) 0.0344(19) 0.0014(17) 0.0107(17) 0.0065(17) N2 0.041(2) 0.056(3) 0.046(2) 0.014(2) 0.0132(18) 0.0081(19) _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 Ru1 N2 2.158(3) . ? Ru1 N1 2.226(3) . ? Ru1 P2 2.2873(12) . ? Ru1 P3 2.3422(11) . ? Ru1 Cl2 2.4022(11) . ? Ru1 Cl1 2.4164(11) . ? P1 O1 1.456(3) . ? P1 C1 1.785(4) . ? P1 C7 1.801(4) . ? P1 C13 1.813(4) . ? P2 C35 1.833(4) . ? P2 C29 1.833(5) . ? P2 C28 1.840(5) . ? P3 C53 1.840(4) . ? P3 C41 1.846(4) . ? P3 C47 1.857(4) . ? C1 C6 1.367(5) . ? C1 C2 1.368(6) . ? C2 C3 1.395(6) . ? C3 C4 1.356(7) . ? C4 C5 1.329(6) . ? C5 C6 1.368(6) . ? C7 C12 1.345(6) . ? C7 C8 1.347(5) . ? C8 C9 1.382(7) . ? C9 C10 1.340(8) . ? C10 C11 1.296(6) . ? C11 C12 1.397(6) . ? C13 C14 1.398(5) . ? C13 C18 1.398(5) . ? C14 C15 1.371(6) . ? C15 C16 1.372(6) . ? C16 C17 1.373(5) . ? C17 C18 1.384(5) . ? C18 C19 1.514(5) . ? C19 N1 1.490(4) . ? C20 C21 1.494(5) . ? C20 N1 1.498(4) . ? C21 N2 1.455(4) . ? C22 N2 1.474(5) . ? C22 C23 1.515(6) . ? C23 C24 1.382(7) . ? C23 C28 1.384(6) . ? C24 C25 1.354(7) . ? C25 C26 1.377(7) . ? C26 C27 1.373(7) . ? C27 C28 1.378(6) . ? C29 C34 1.378(6) . ? C29 C30 1.385(6) . ? C30 C31 1.408(6) . ? C31 C32 1.368(7) . ? C32 C33 1.361(8) . ? C33 C34 1.365(7) . ? C35 C36 1.369(6) . ? C35 C40 1.392(6) . ? C36 C37 1.398(5) . ? C37 C38 1.355(7) . ? C38 C39 1.367(7) . ? C39 C40 1.371(6) . ? C41 C42 1.379(6) . ? C41 C46 1.395(5) . ? C42 C43 1.391(5) . ? C43 C44 1.367(7) . ? C44 C45 1.365(7) . ? C45 C46 1.387(6) . ? C47 C52 1.396(5) . ? C47 C48 1.402(5) . ? C48 C49 1.378(5) . ? C49 C50 1.363(5) . ? C50 C51 1.359(6) . ? C51 C52 1.397(6) . ? C53 C54 1.388(5) . ? C53 C58 1.410(5) . ? C54 C55 1.378(5) . ? C55 C56 1.378(6) . ? C56 C57 1.369(6) . ? C57 C58 1.371(6) . ? 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 Ru1 N1 78.34(12) . . ? N2 Ru1 P2 89.09(10) . . ? N1 Ru1 P2 167.35(8) . . ? N2 Ru1 P3 171.59(10) . . ? N1 Ru1 P3 94.29(8) . . ? P2 Ru1 P3 98.35(4) . . ? N2 Ru1 Cl2 84.93(9) . . ? N1 Ru1 Cl2 85.87(8) . . ? P2 Ru1 Cl2 94.47(4) . . ? P3 Ru1 Cl2 90.54(4) . . ? N2 Ru1 Cl1 81.97(9) . . ? N1 Ru1 Cl1 87.44(9) . . ? P2 Ru1 Cl1 89.47(4) . . ? P3 Ru1 Cl1 101.92(4) . . ? Cl2 Ru1 Cl1 166.26(4) . . ? O1 P1 C1 114.6(2) . . ? O1 P1 C7 109.6(2) . . ? C1 P1 C7 105.7(2) . . ? O1 P1 C13 114.20(19) . . ? C1 P1 C13 106.0(2) . . ? C7 P1 C13 106.14(19) . . ? C35 P2 C29 101.9(2) . . ? C35 P2 C28 99.8(2) . . ? C29 P2 C28 100.0(2) . . ? C35 P2 Ru1 122.32(16) . . ? C29 P2 Ru1 119.77(17) . . ? C28 P2 Ru1 109.13(17) . . ? C53 P3 C41 100.97(19) . . ? C53 P3 C47 100.06(19) . . ? C41 P3 C47 99.05(18) . . ? C53 P3 Ru1 116.70(12) . . ? C41 P3 Ru1 122.48(15) . . ? C47 P3 Ru1 113.95(12) . . ? C6 C1 C2 117.7(4) . . ? C6 C1 P1 119.5(4) . . ? C2 C1 P1 122.7(4) . . ? C1 C2 C3 120.4(5) . . ? C4 C3 C2 119.3(5) . . ? C5 C4 C3 121.0(5) . . ? C4 C5 C6 119.8(5) . . ? C1 C6 C5 121.8(5) . . ? C12 C7 C8 116.6(5) . . ? C12 C7 P1 126.2(4) . . ? C8 C7 P1 117.1(4) . . ? C7 C8 C9 121.7(6) . . ? C10 C9 C8 120.0(6) . . ? C11 C10 C9 119.3(6) . . ? C10 C11 C12 121.3(6) . . ? C7 C12 C11 121.0(5) . . ? C14 C13 C18 119.1(4) . . ? C14 C13 P1 118.9(3) . . ? C18 C13 P1 122.0(3) . . ? C15 C14 C13 121.2(4) . . ? C14 C15 C16 120.2(5) . . ? C15 C16 C17 118.7(5) . . ? C16 C17 C18 123.1(4) . . ? C17 C18 C13 117.7(4) . . ? C17 C18 C19 117.8(4) . . ? C13 C18 C19 124.5(4) . . ? N1 C19 C18 114.4(3) . . ? C21 C20 N1 111.1(3) . . ? N2 C21 C20 109.4(3) . . ? N2 C22 C23 112.0(4) . . ? C24 C23 C28 121.1(5) . . ? C24 C23 C22 117.9(5) . . ? C28 C23 C22 120.9(5) . . ? C25 C24 C23 120.5(6) . . ? C24 C25 C26 120.4(6) . . ? C27 C26 C25 118.2(6) . . ? C26 C27 C28 123.4(5) . . ? C27 C28 C23 116.4(5) . . ? C27 C28 P2 123.8(4) . . ? C23 C28 P2 119.8(4) . . ? C34 C29 C30 117.2(5) . . ? C34 C29 P2 123.3(5) . . ? C30 C29 P2 119.4(4) . . ? C29 C30 C31 120.8(5) . . ? C32 C31 C30 119.5(6) . . ? C33 C32 C31 119.8(6) . . ? C32 C33 C34 120.6(7) . . ? C33 C34 C29 122.1(6) . . ? C36 C35 C40 119.0(4) . . ? C36 C35 P2 118.5(4) . . ? C40 C35 P2 122.5(4) . . ? C35 C36 C37 120.4(5) . . ? C38 C37 C36 119.8(6) . . ? C37 C38 C39 120.1(6) . . ? C38 C39 C40 120.9(6) . . ? C39 C40 C35 119.8(5) . . ? C42 C41 C46 118.2(4) . . ? C42 C41 P3 119.5(3) . . ? C46 C41 P3 122.0(4) . . ? C41 C42 C43 120.9(5) . . ? C44 C43 C42 120.3(5) . . ? C45 C44 C43 119.6(5) . . ? C44 C45 C46 120.8(5) . . ? C45 C46 C41 120.1(5) . . ? C52 C47 C48 116.1(4) . . ? C52 C47 P3 122.4(3) . . ? C48 C47 P3 121.5(3) . . ? C49 C48 C47 121.8(4) . . ? C50 C49 C48 120.5(4) . . ? C51 C50 C49 119.8(5) . . ? C50 C51 C52 120.5(5) . . ? C47 C52 C51 121.2(4) . . ? C54 C53 C58 116.3(4) . . ? C54 C53 P3 122.9(3) . . ? C58 C53 P3 120.7(4) . . ? C55 C54 C53 122.1(4) . . ? C56 C55 C54 119.7(5) . . ? C57 C56 C55 119.9(5) . . ? C56 C57 C58 120.4(5) . . ? C57 C58 C53 121.5(5) . . ? C19 N1 C20 108.5(3) . . ? C19 N1 Ru1 119.1(2) . . ? C20 N1 Ru1 109.9(2) . . ? C21 N2 C22 113.5(3) . . ? C21 N2 Ru1 109.2(3) . . ? C22 N2 Ru1 120.1(3) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.519 _refine_diff_density_min -0.445 _refine_diff_density_rms 0.071 #=====================End of compound 4========================== #======================Data of compound 5======================== data_p-1 _database_code_CSD 169815 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59.50 H56.5 Cl2 N2 O2 P3 Ru' _chemical_formula_weight 1096.44 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' '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' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.6405(9) _cell_length_b 14.7995(9) _cell_length_c 16.0938(9) _cell_angle_alpha 107.0060(10) _cell_angle_beta 100.1580(10) _cell_angle_gamma 112.8600(10) _cell_volume 2901.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1122 _exptl_absorpt_coefficient_mu 0.486 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17170 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_sigmaI/netI 0.0667 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 27.54 _reflns_number_total 12464 _reflns_number_gt 8749 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0618P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0067(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 12464 _refine_ls_number_parameters 626 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0661 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1244 _refine_ls_wR_factor_gt 0.1125 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.007 _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 Ru1 Ru 0.595661(19) 0.88287(2) 0.673387(17) 0.03012(9) Uani 1 1 d . . . Cl1 Cl 0.53272(7) 0.94830(7) 0.79422(5) 0.0392(2) Uani 1 1 d . . . Cl2 Cl 0.62206(7) 0.78752(7) 0.53576(6) 0.0425(2) Uani 1 1 d . . . P1 P 0.18304(7) 0.65673(7) 0.71141(6) 0.0411(2) Uani 1 1 d . . . P2 P 0.71852(7) 1.05486(7) 0.71666(6) 0.0355(2) Uani 1 1 d . . . P3 P 0.69924(7) 0.82892(7) 0.75596(6) 0.0339(2) Uani 1 1 d . . . N1 N 0.44720(19) 0.7300(2) 0.61987(17) 0.0352(6) Uani 1 1 d . . . H1A H 0.4595 0.6792 0.5834 0.042 Uiso 1 1 calc R . . N2 N 0.4965(2) 0.9153(2) 0.59198(18) 0.0369(6) Uani 1 1 d . . . O1 O 0.1924(2) 0.7391(2) 0.67352(18) 0.0555(7) Uani 1 1 d . . . C1 C 0.0515(3) 0.5909(3) 0.7146(3) 0.0475(9) Uani 1 1 d . . . C2 C 0.0300(3) 0.5610(4) 0.7854(3) 0.0692(13) Uani 1 1 d . . . H2A H 0.0844 0.5714 0.8330 0.083 Uiso 1 1 calc R . . C3 C -0.0731(4) 0.5151(4) 0.7858(4) 0.0960(19) Uani 1 1 d . . . H3A H -0.0876 0.4940 0.8330 0.115 Uiso 1 1 calc R . . C4 C -0.1525(4) 0.5015(4) 0.7168(5) 0.099(2) Uani 1 1 d . . . H4A H -0.2211 0.4718 0.7174 0.119 Uiso 1 1 calc R . . C5 C -0.1317(4) 0.5312(4) 0.6469(5) 0.0881(17) Uani 1 1 d . . . H5A H -0.1860 0.5217 0.5998 0.106 Uiso 1 1 calc R . . C6 C -0.0303(3) 0.5751(3) 0.6462(3) 0.0670(12) Uani 1 1 d . . . H6A H -0.0169 0.5946 0.5980 0.080 Uiso 1 1 calc R . . C7 C 0.2704(3) 0.7119(3) 0.8279(2) 0.0425(8) Uani 1 1 d . . . C8 C 0.3059(3) 0.8180(3) 0.8812(3) 0.0547(10) Uani 1 1 d . . . H8A H 0.2851 0.8593 0.8567 0.066 Uiso 1 1 calc R . . C9 C 0.3720(4) 0.8637(4) 0.9706(3) 0.0716(14) Uani 1 1 d . . . H9A H 0.3968 0.9358 1.0058 0.086 Uiso 1 1 calc R . . C10 C 0.4009(4) 0.8030(4) 1.0072(3) 0.0750(15) Uani 1 1 d . . . H10A H 0.4432 0.8332 1.0684 0.090 Uiso 1 1 calc R . . C11 C 0.3684(4) 0.6981(4) 0.9548(3) 0.0790(14) Uani 1 1 d . . . H11A H 0.3901 0.6576 0.9798 0.095 Uiso 1 1 calc R . . C12 C 0.3033(3) 0.6521(4) 0.8645(3) 0.0635(12) Uani 1 1 d . . . H12A H 0.2818 0.5809 0.8286 0.076 Uiso 1 1 calc R . . C13 C 0.2096(3) 0.5534(3) 0.6456(2) 0.0407(8) Uani 1 1 d . . . C14 C 0.1301(3) 0.4480(3) 0.6016(3) 0.0561(11) Uani 1 1 d . . . H14A H 0.0637 0.4322 0.6062 0.067 Uiso 1 1 calc R . . C15 C 0.1469(3) 0.3670(3) 0.5519(3) 0.0681(13) Uani 1 1 d . . . H15A H 0.0917 0.2978 0.5215 0.082 Uiso 1 1 calc R . . C16 C 0.2450(3) 0.3879(3) 0.5469(3) 0.0636(12) Uani 1 1 d . . . H16A H 0.2577 0.3331 0.5148 0.076 Uiso 1 1 calc R . . C17 C 0.3244(3) 0.4914(3) 0.5901(3) 0.0516(10) Uani 1 1 d . . . H17A H 0.3908 0.5053 0.5863 0.062 Uiso 1 1 calc R . . C18 C 0.3100(3) 0.5756(3) 0.6389(2) 0.0386(8) Uani 1 1 d . . . C19 C 0.4038(3) 0.6877(3) 0.6849(2) 0.0394(8) Uani 1 1 d . . . H19A H 0.3826 0.7363 0.7208 0.047 Uiso 1 1 calc R . . H19B H 0.4590 0.6864 0.7271 0.047 Uiso 1 1 calc R . . C20 C 0.3657(3) 0.7389(3) 0.5580(2) 0.0459(9) Uani 1 1 d . . . H20A H 0.3257 0.7628 0.5927 0.055 Uiso 1 1 calc R . . H20B H 0.3178 0.6692 0.5094 0.055 Uiso 1 1 calc R . . C21 C 0.4148(3) 0.8166(3) 0.5160(2) 0.0453(9) Uani 1 1 d . . . H21A H 0.4451 0.7879 0.4729 0.054 Uiso 1 1 calc R . . H21B H 0.3624 0.8301 0.4835 0.054 Uiso 1 1 calc R . . C22 C 0.4867(3) 0.9997(3) 0.6049(2) 0.0453(9) Uani 1 1 d . . . H22A H 0.4314 0.9940 0.5614 0.054 Uiso 1 1 calc R . . C23 C 0.5527(3) 1.1045(3) 0.6802(3) 0.0448(9) Uani 1 1 d . . . C24 C 0.5055(4) 1.1717(4) 0.6944(3) 0.0626(12) Uani 1 1 d . . . H24A H 0.4390 1.1489 0.6550 0.075 Uiso 1 1 calc R . . C25 C 0.5565(5) 1.2709(4) 0.7657(4) 0.0735(14) Uani 1 1 d . . . H25A H 0.5240 1.3141 0.7755 0.088 Uiso 1 1 calc R . . C26 C 0.6558(4) 1.3058(4) 0.8224(3) 0.0704(13) Uani 1 1 d . . . H26A H 0.6909 1.3734 0.8701 0.084 Uiso 1 1 calc R . . C27 C 0.7038(3) 1.2416(3) 0.8091(3) 0.0555(10) Uani 1 1 d . . . H27A H 0.7711 1.2667 0.8481 0.067 Uiso 1 1 calc R . . C28 C 0.6537(3) 1.1397(3) 0.7385(2) 0.0431(9) Uani 1 1 d . . . C29 C 0.8305(3) 1.1218(3) 0.8231(2) 0.0444(9) Uani 1 1 d . . . C30 C 0.9333(3) 1.1605(4) 0.8249(3) 0.0693(13) Uani 1 1 d . . . H30A H 0.9481 1.1534 0.7702 0.083 Uiso 1 1 calc R . . C31 C 1.0145(4) 1.2096(5) 0.9074(4) 0.0937(18) Uani 1 1 d . . . H31A H 1.0837 1.2343 0.9080 0.112 Uiso 1 1 calc R . . C32 C 0.9929(5) 1.2218(4) 0.9875(4) 0.0914(18) Uani 1 1 d . . . H32A H 1.0479 1.2564 1.0429 0.110 Uiso 1 1 calc R . . C33 C 0.8913(4) 1.1838(4) 0.9880(3) 0.0771(14) Uani 1 1 d . . . H33A H 0.8769 1.1922 1.0430 0.092 Uiso 1 1 calc R . . C34 C 0.8116(3) 1.1332(3) 0.9055(3) 0.0567(11) Uani 1 1 d . . . H34A H 0.7425 1.1058 0.9051 0.068 Uiso 1 1 calc R . . C35 C 0.7781(3) 1.1044(3) 0.6358(2) 0.0408(8) Uani 1 1 d . . . C36 C 0.8299(3) 1.2147(3) 0.6574(3) 0.0599(11) Uani 1 1 d . . . H36A H 0.8394 1.2626 0.7146 0.072 Uiso 1 1 calc R . . C37 C 0.8667(3) 1.2527(4) 0.5957(3) 0.0689(13) Uani 1 1 d . . . H37A H 0.9007 1.3260 0.6112 0.083 Uiso 1 1 calc R . . C38 C 0.8540(3) 1.1841(4) 0.5119(3) 0.0641(12) Uani 1 1 d . . . H38A H 0.8792 1.2104 0.4703 0.077 Uiso 1 1 calc R . . C39 C 0.8041(3) 1.0763(4) 0.4890(3) 0.0641(12) Uani 1 1 d . . . H39A H 0.7957 1.0293 0.4318 0.077 Uiso 1 1 calc R . . C40 C 0.7659(3) 1.0369(3) 0.5508(3) 0.0502(10) Uani 1 1 d . . . H40A H 0.7314 0.9634 0.5343 0.060 Uiso 1 1 calc R . . C41 C 0.8237(3) 0.8468(3) 0.7358(2) 0.0398(8) Uani 1 1 d . . . C42 C 0.8642(3) 0.9065(3) 0.6870(3) 0.0525(10) Uani 1 1 d . . . H42A H 0.8284 0.9390 0.6648 0.063 Uiso 1 1 calc R . . C43 C 0.9583(3) 0.9188(4) 0.6705(3) 0.0699(13) Uani 1 1 d . . . H43A H 0.9844 0.9592 0.6376 0.084 Uiso 1 1 calc R . . C44 C 1.0117(4) 0.8715(4) 0.7028(3) 0.0759(15) Uani 1 1 d . . . H44A H 1.0744 0.8800 0.6923 0.091 Uiso 1 1 calc R . . C45 C 0.9716(3) 0.8104(4) 0.7517(3) 0.0679(13) Uani 1 1 d . . . H45A H 1.0077 0.7783 0.7742 0.081 Uiso 1 1 calc R . . C46 C 0.8786(3) 0.7978(3) 0.7665(3) 0.0536(10) Uani 1 1 d . . . H46A H 0.8517 0.7555 0.7979 0.064 Uiso 1 1 calc R . . C47 C 0.6412(3) 0.6833(3) 0.7263(2) 0.0381(8) Uani 1 1 d . . . C48 C 0.6248(3) 0.6164(3) 0.6389(2) 0.0446(9) Uani 1 1 d . . . H48A H 0.6419 0.6455 0.5964 0.053 Uiso 1 1 calc R . . C49 C 0.5833(3) 0.5067(3) 0.6126(3) 0.0501(9) Uani 1 1 d . . . H49A H 0.5725 0.4634 0.5529 0.060 Uiso 1 1 calc R . . C50 C 0.5587(4) 0.4628(3) 0.6728(3) 0.0684(13) Uani 1 1 d . . . H50A H 0.5308 0.3892 0.6551 0.082 Uiso 1 1 calc R . . C51 C 0.5749(5) 0.5272(4) 0.7609(3) 0.097(2) Uani 1 1 d . . . H51A H 0.5577 0.4971 0.8028 0.116 Uiso 1 1 calc R . . C52 C 0.6171(4) 0.6374(3) 0.7876(3) 0.0718(14) Uani 1 1 d . . . H52A H 0.6289 0.6805 0.8477 0.086 Uiso 1 1 calc R . . C53 C 0.7348(3) 0.8788(3) 0.8815(2) 0.0377(8) Uani 1 1 d . . . C54 C 0.8370(3) 0.9261(3) 0.9411(3) 0.0560(11) Uani 1 1 d . . . H54A H 0.8921 0.9360 0.9175 0.067 Uiso 1 1 calc R . . C55 C 0.8575(3) 0.9587(4) 1.0354(3) 0.0713(14) Uani 1 1 d . . . H55A H 0.9261 0.9889 1.0741 0.086 Uiso 1 1 calc R . . C56 C 0.7794(3) 0.9472(4) 1.0721(3) 0.0640(12) Uani 1 1 d . . . H56A H 0.7942 0.9698 1.1355 0.077 Uiso 1 1 calc R . . C57 C 0.6784(3) 0.9020(3) 1.0150(3) 0.0580(11) Uani 1 1 d . . . H57A H 0.6243 0.8936 1.0397 0.070 Uiso 1 1 calc R . . C58 C 0.6558(3) 0.8685(3) 0.9204(2) 0.0462(9) Uani 1 1 d . . . H58A H 0.5868 0.8388 0.8826 0.055 Uiso 1 1 calc R . . O2 O 0.3110(3) 0.9647(3) 0.7343(2) 0.0802(9) Uani 1 1 d . . . C59 C 0.287(2) 1.306(3) 0.805(2) 0.345(17) Uiso 0.50 1 d PD . . C60 C 0.334(2) 1.362(3) 0.906(2) 0.307(15) Uiso 0.50 1 d PD . . C61 C 0.440(2) 1.441(2) 0.9658(18) 0.283(14) Uiso 0.50 1 d PD . . 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 0.02883(15) 0.02979(15) 0.03056(15) 0.01108(11) 0.01087(11) 0.01281(11) Cl1 0.0438(5) 0.0399(5) 0.0369(4) 0.0142(4) 0.0184(4) 0.0210(4) Cl2 0.0461(5) 0.0392(5) 0.0400(4) 0.0112(4) 0.0196(4) 0.0188(4) P1 0.0390(5) 0.0376(5) 0.0430(5) 0.0117(4) 0.0164(4) 0.0164(4) P2 0.0347(5) 0.0316(5) 0.0375(5) 0.0125(4) 0.0131(4) 0.0133(4) P3 0.0327(5) 0.0307(5) 0.0342(4) 0.0092(4) 0.0085(4) 0.0148(4) N1 0.0321(15) 0.0347(15) 0.0309(14) 0.0101(12) 0.0113(12) 0.0098(12) N2 0.0348(15) 0.0457(17) 0.0337(15) 0.0193(13) 0.0145(12) 0.0184(13) O1 0.0630(17) 0.0505(16) 0.0592(16) 0.0265(14) 0.0230(14) 0.0279(14) C1 0.040(2) 0.041(2) 0.055(2) 0.0093(18) 0.0185(18) 0.0183(17) C2 0.050(3) 0.079(3) 0.071(3) 0.025(3) 0.031(2) 0.022(2) C3 0.066(4) 0.093(4) 0.105(4) 0.025(3) 0.050(3) 0.014(3) C4 0.048(3) 0.071(4) 0.148(6) 0.011(4) 0.045(4) 0.016(3) C5 0.041(3) 0.057(3) 0.137(5) 0.016(3) 0.008(3) 0.021(2) C6 0.048(3) 0.051(3) 0.084(3) 0.015(2) 0.010(2) 0.020(2) C7 0.040(2) 0.043(2) 0.0411(19) 0.0126(17) 0.0180(16) 0.0164(17) C8 0.061(3) 0.049(2) 0.045(2) 0.0109(19) 0.023(2) 0.020(2) C9 0.075(3) 0.064(3) 0.047(3) 0.008(2) 0.023(2) 0.014(3) C10 0.061(3) 0.097(4) 0.040(2) 0.012(3) 0.016(2) 0.021(3) C11 0.098(4) 0.101(4) 0.054(3) 0.034(3) 0.021(3) 0.060(3) C12 0.073(3) 0.065(3) 0.054(3) 0.022(2) 0.019(2) 0.036(2) C13 0.0365(19) 0.0374(19) 0.0410(18) 0.0102(16) 0.0169(16) 0.0126(15) C14 0.039(2) 0.040(2) 0.073(3) 0.008(2) 0.027(2) 0.0084(17) C15 0.055(3) 0.037(2) 0.087(3) 0.002(2) 0.035(2) 0.0077(19) C16 0.063(3) 0.041(2) 0.078(3) 0.008(2) 0.040(2) 0.020(2) C17 0.044(2) 0.046(2) 0.067(3) 0.019(2) 0.030(2) 0.0211(18) C18 0.0350(18) 0.0401(19) 0.0373(18) 0.0132(16) 0.0145(15) 0.0147(15) C19 0.0331(18) 0.041(2) 0.0381(18) 0.0153(16) 0.0122(15) 0.0116(15) C20 0.0335(19) 0.052(2) 0.042(2) 0.0208(18) 0.0070(16) 0.0112(17) C21 0.039(2) 0.054(2) 0.0367(19) 0.0170(17) 0.0053(16) 0.0189(18) C22 0.045(2) 0.059(3) 0.048(2) 0.031(2) 0.0191(17) 0.0315(19) C23 0.058(2) 0.047(2) 0.055(2) 0.0341(19) 0.0307(19) 0.0334(19) C24 0.079(3) 0.069(3) 0.078(3) 0.048(3) 0.040(3) 0.051(3) C25 0.112(4) 0.059(3) 0.096(4) 0.046(3) 0.058(3) 0.063(3) C26 0.103(4) 0.046(3) 0.073(3) 0.025(2) 0.041(3) 0.040(3) C27 0.069(3) 0.040(2) 0.063(3) 0.023(2) 0.028(2) 0.027(2) C28 0.053(2) 0.039(2) 0.049(2) 0.0248(17) 0.0274(18) 0.0233(17) C29 0.044(2) 0.0317(19) 0.042(2) 0.0087(16) 0.0047(17) 0.0123(16) C30 0.048(3) 0.076(3) 0.060(3) 0.011(2) 0.005(2) 0.023(2) C31 0.049(3) 0.099(4) 0.086(4) 0.012(3) -0.004(3) 0.020(3) C32 0.083(4) 0.080(4) 0.061(3) 0.004(3) -0.017(3) 0.026(3) C33 0.085(4) 0.063(3) 0.049(3) 0.008(2) 0.001(3) 0.022(3) C34 0.060(3) 0.042(2) 0.047(2) 0.0106(18) 0.0071(19) 0.0131(19) C35 0.0338(18) 0.039(2) 0.046(2) 0.0169(17) 0.0133(16) 0.0138(16) C36 0.059(3) 0.042(2) 0.069(3) 0.022(2) 0.032(2) 0.0107(19) C37 0.064(3) 0.053(3) 0.093(4) 0.039(3) 0.042(3) 0.017(2) C38 0.057(3) 0.076(3) 0.074(3) 0.052(3) 0.033(2) 0.024(2) C39 0.068(3) 0.067(3) 0.053(2) 0.028(2) 0.028(2) 0.022(2) C40 0.052(2) 0.044(2) 0.050(2) 0.0204(19) 0.0196(19) 0.0161(18) C41 0.0353(19) 0.0361(19) 0.0393(18) 0.0051(15) 0.0095(15) 0.0169(15) C42 0.043(2) 0.056(2) 0.063(2) 0.021(2) 0.0232(19) 0.0267(19) C43 0.047(3) 0.077(3) 0.077(3) 0.022(3) 0.031(2) 0.022(2) C44 0.045(3) 0.096(4) 0.067(3) 0.000(3) 0.015(2) 0.040(3) C45 0.053(3) 0.068(3) 0.066(3) -0.003(2) 0.001(2) 0.042(2) C46 0.048(2) 0.053(2) 0.055(2) 0.011(2) 0.0073(19) 0.031(2) C47 0.043(2) 0.0317(18) 0.0374(18) 0.0117(15) 0.0089(15) 0.0188(15) C48 0.052(2) 0.038(2) 0.043(2) 0.0149(17) 0.0158(17) 0.0214(17) C49 0.059(2) 0.037(2) 0.046(2) 0.0090(17) 0.0117(19) 0.0229(18) C50 0.092(3) 0.033(2) 0.067(3) 0.016(2) 0.016(3) 0.024(2) C51 0.178(6) 0.043(3) 0.062(3) 0.027(2) 0.042(3) 0.039(3) C52 0.116(4) 0.041(2) 0.048(2) 0.016(2) 0.026(3) 0.029(3) C53 0.0412(19) 0.0329(18) 0.0350(17) 0.0088(15) 0.0074(15) 0.0192(15) C54 0.038(2) 0.061(3) 0.047(2) 0.004(2) 0.0066(17) 0.0184(19) C55 0.048(3) 0.089(4) 0.040(2) -0.001(2) -0.0050(19) 0.026(2) C56 0.064(3) 0.080(3) 0.035(2) 0.013(2) 0.007(2) 0.032(2) C57 0.060(3) 0.071(3) 0.046(2) 0.025(2) 0.021(2) 0.030(2) C58 0.041(2) 0.048(2) 0.043(2) 0.0172(18) 0.0084(17) 0.0179(17) O2 0.092(2) 0.078(2) 0.087(2) 0.0414(19) 0.0316(19) 0.0474(19) _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 Ru1 N2 2.073(3) . ? Ru1 N1 2.228(2) . ? Ru1 P2 2.2722(9) . ? Ru1 P3 2.3566(9) . ? Ru1 Cl1 2.4067(8) . ? Ru1 Cl2 2.4380(9) . ? P1 O1 1.488(3) . ? P1 C7 1.806(4) . ? P1 C1 1.808(4) . ? P1 C13 1.809(4) . ? P2 C29 1.833(4) . ? P2 C28 1.839(4) . ? P2 C35 1.858(3) . ? P3 C53 1.832(3) . ? P3 C41 1.838(4) . ? P3 C47 1.851(3) . ? N1 C19 1.483(4) . ? N1 C20 1.487(4) . ? N2 C22 1.273(4) . ? N2 C21 1.463(4) . ? C1 C6 1.365(5) . ? C1 C2 1.381(5) . ? C2 C3 1.396(6) . ? C3 C4 1.362(8) . ? C4 C5 1.363(8) . ? C5 C6 1.374(6) . ? C7 C8 1.376(5) . ? C7 C12 1.379(5) . ? C8 C9 1.375(6) . ? C9 C10 1.360(7) . ? C10 C11 1.366(7) . ? C11 C12 1.382(6) . ? C13 C14 1.393(5) . ? C13 C18 1.408(5) . ? C14 C15 1.370(5) . ? C15 C16 1.369(6) . ? C16 C17 1.374(5) . ? C17 C18 1.380(5) . ? C18 C19 1.530(4) . ? C20 C21 1.509(5) . ? C22 C23 1.460(5) . ? C23 C28 1.402(5) . ? C23 C24 1.406(5) . ? C24 C25 1.375(6) . ? C25 C26 1.373(7) . ? C26 C27 1.378(6) . ? C27 C28 1.395(5) . ? C29 C34 1.377(5) . ? C29 C30 1.379(5) . ? C30 C31 1.382(6) . ? C31 C32 1.359(7) . ? C32 C33 1.374(7) . ? C33 C34 1.371(5) . ? C35 C40 1.371(5) . ? C35 C36 1.405(5) . ? C36 C37 1.369(5) . ? C37 C38 1.360(6) . ? C38 C39 1.367(6) . ? C39 C40 1.388(5) . ? C41 C42 1.382(5) . ? C41 C46 1.394(5) . ? C42 C43 1.401(5) . ? C43 C44 1.367(7) . ? C44 C45 1.395(7) . ? C45 C46 1.373(6) . ? C47 C52 1.374(5) . ? C47 C48 1.377(5) . ? C48 C49 1.387(5) . ? C49 C50 1.342(5) . ? C50 C51 1.374(6) . ? C51 C52 1.393(6) . ? C53 C58 1.389(5) . ? C53 C54 1.391(5) . ? C54 C55 1.387(5) . ? C55 C56 1.354(6) . ? C56 C57 1.369(5) . ? C57 C58 1.388(5) . ? C59 C60 1.475(18) . ? C60 C61 1.451(17) . ? C61 C61 1.78(5) 2_687 ? 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 Ru1 N1 79.28(10) . . ? N2 Ru1 P2 86.71(8) . . ? N1 Ru1 P2 165.24(8) . . ? N2 Ru1 P3 174.57(8) . . ? N1 Ru1 P3 96.11(7) . . ? P2 Ru1 P3 98.10(3) . . ? N2 Ru1 Cl1 85.90(8) . . ? N1 Ru1 Cl1 86.99(7) . . ? P2 Ru1 Cl1 87.40(3) . . ? P3 Ru1 Cl1 96.78(3) . . ? N2 Ru1 Cl2 89.02(8) . . ? N1 Ru1 Cl2 81.57(7) . . ? P2 Ru1 Cl2 102.98(3) . . ? P3 Ru1 Cl2 87.47(3) . . ? Cl1 Ru1 Cl2 168.17(3) . . ? O1 P1 C7 113.04(16) . . ? O1 P1 C1 109.98(17) . . ? C7 P1 C1 106.38(17) . . ? O1 P1 C13 114.05(16) . . ? C7 P1 C13 105.98(17) . . ? C1 P1 C13 106.93(16) . . ? C29 P2 C28 101.78(17) . . ? C29 P2 C35 102.79(16) . . ? C28 P2 C35 96.54(16) . . ? C29 P2 Ru1 120.73(12) . . ? C28 P2 Ru1 107.85(12) . . ? C35 P2 Ru1 122.67(12) . . ? C53 P3 C41 103.64(16) . . ? C53 P3 C47 100.13(15) . . ? C41 P3 C47 96.96(16) . . ? C53 P3 Ru1 119.63(12) . . ? C41 P3 Ru1 117.64(12) . . ? C47 P3 Ru1 115.19(11) . . ? C19 N1 C20 109.6(3) . . ? C19 N1 Ru1 119.93(19) . . ? C20 N1 Ru1 108.07(19) . . ? C22 N2 C21 117.5(3) . . ? C22 N2 Ru1 131.1(2) . . ? C21 N2 Ru1 110.4(2) . . ? C6 C1 C2 118.3(4) . . ? C6 C1 P1 118.4(3) . . ? C2 C1 P1 123.2(3) . . ? C1 C2 C3 120.2(5) . . ? C4 C3 C2 119.8(5) . . ? C3 C4 C5 120.2(5) . . ? C4 C5 C6 119.8(5) . . ? C1 C6 C5 121.7(5) . . ? C8 C7 C12 119.1(4) . . ? C8 C7 P1 118.4(3) . . ? C12 C7 P1 122.5(3) . . ? C9 C8 C7 120.7(4) . . ? C10 C9 C8 119.8(5) . . ? C9 C10 C11 120.5(4) . . ? C10 C11 C12 119.9(5) . . ? C7 C12 C11 119.9(4) . . ? C14 C13 C18 118.2(3) . . ? C14 C13 P1 120.0(3) . . ? C18 C13 P1 121.8(3) . . ? C15 C14 C13 122.0(4) . . ? C16 C15 C14 119.9(4) . . ? C15 C16 C17 118.8(4) . . ? C16 C17 C18 122.9(4) . . ? C17 C18 C13 118.1(3) . . ? C17 C18 C19 118.8(3) . . ? C13 C18 C19 123.1(3) . . ? N1 C19 C18 114.4(3) . . ? N1 C20 C21 111.1(3) . . ? N2 C21 C20 106.8(3) . . ? N2 C22 C23 127.3(3) . . ? C28 C23 C24 119.7(4) . . ? C28 C23 C22 125.9(3) . . ? C24 C23 C22 114.4(4) . . ? C25 C24 C23 120.7(4) . . ? C26 C25 C24 119.7(4) . . ? C25 C26 C27 120.4(4) . . ? C26 C27 C28 121.6(4) . . ? C27 C28 C23 117.9(4) . . ? C27 C28 P2 122.2(3) . . ? C23 C28 P2 119.8(3) . . ? C34 C29 C30 118.1(4) . . ? C34 C29 P2 118.8(3) . . ? C30 C29 P2 123.2(3) . . ? C29 C30 C31 120.6(5) . . ? C32 C31 C30 119.7(5) . . ? C31 C32 C33 121.1(5) . . ? C34 C33 C32 118.4(5) . . ? C33 C34 C29 122.1(4) . . ? C40 C35 C36 117.4(3) . . ? C40 C35 P2 122.4(3) . . ? C36 C35 P2 120.0(3) . . ? C37 C36 C35 121.1(4) . . ? C38 C37 C36 120.4(4) . . ? C37 C38 C39 119.9(4) . . ? C38 C39 C40 120.1(4) . . ? C35 C40 C39 121.1(4) . . ? C42 C41 C46 117.7(4) . . ? C42 C41 P3 121.1(3) . . ? C46 C41 P3 121.1(3) . . ? C41 C42 C43 121.1(4) . . ? C44 C43 C42 120.1(5) . . ? C43 C44 C45 119.5(4) . . ? C46 C45 C44 119.9(4) . . ? C45 C46 C41 121.6(4) . . ? C52 C47 C48 117.4(3) . . ? C52 C47 P3 123.8(3) . . ? C48 C47 P3 118.7(3) . . ? C47 C48 C49 121.7(3) . . ? C50 C49 C48 120.3(4) . . ? C49 C50 C51 119.6(4) . . ? C50 C51 C52 120.3(4) . . ? C47 C52 C51 120.8(4) . . ? C58 C53 C54 117.4(3) . . ? C58 C53 P3 118.7(3) . . ? C54 C53 P3 123.9(3) . . ? C55 C54 C53 120.6(4) . . ? C56 C55 C54 121.2(4) . . ? C55 C56 C57 119.2(4) . . ? C56 C57 C58 120.7(4) . . ? C57 C58 C53 120.8(3) . . ? C61 C60 C59 132(2) . . ? C60 C61 C61 167(4) . 2_687 ? _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 0.605 _refine_diff_density_min -0.391 _refine_diff_density_rms 0.109 #=======================End of compound 5========================== #=======================Data of compound 6========================= data_p21c_2 _database_code_CSD 169816 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40.50 H37 Cl2 N2 O P2 Ru' _chemical_formula_weight 801.63 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' '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/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 20.1236(17) _cell_length_b 18.3426(15) _cell_length_c 10.1285(8) _cell_angle_alpha 90.00 _cell_angle_beta 93.719(2) _cell_angle_gamma 90.00 _cell_volume 3730.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour 'Dark Red' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1628 _exptl_absorpt_coefficient_mu 0.683 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21471 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0352 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 27.51 _reflns_number_total 8307 _reflns_number_gt 6271 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0639P)^2^+0.2487P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8307 _refine_ls_number_parameters 436 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.1114 _refine_ls_wR_factor_gt 0.1030 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.002 _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 Ru1 Ru 0.744095(11) 0.932980(11) 0.32143(2) 0.03385(8) Uani 1 1 d . . . Cl1 Cl 0.78292(4) 0.84362(4) 0.17030(8) 0.0524(2) Uani 1 1 d . . . Cl2 Cl 0.69965(4) 1.00485(4) 0.49503(7) 0.04975(19) Uani 1 1 d . . . P1 P 0.82454(4) 1.01175(4) 0.24342(7) 0.03707(17) Uani 1 1 d . . . P2 P 0.64910(3) 0.96416(4) 0.18938(7) 0.03513(16) Uani 1 1 d . . . N1 N 0.81163(12) 0.89530(14) 0.4657(2) 0.0454(6) Uani 1 1 d . . . N2 N 0.69428(12) 0.84739(13) 0.3992(3) 0.0445(6) Uani 1 1 d . . . C1 C 0.81866(15) 1.02947(19) 0.0652(3) 0.0478(8) Uani 1 1 d . . . C2 C 0.83627(18) 0.9769(2) -0.0261(4) 0.0660(11) Uani 1 1 d . . . H2A H 0.8562 0.9337 0.0038 0.079 Uiso 1 1 calc R . . C3 C 0.8243(2) 0.9886(3) -0.1604(4) 0.0924(17) Uani 1 1 d . . . H3A H 0.8365 0.9533 -0.2203 0.111 Uiso 1 1 calc R . . C4 C 0.7949(3) 1.0511(4) -0.2052(4) 0.113(2) Uani 1 1 d . . . H4A H 0.7865 1.0579 -0.2958 0.135 Uiso 1 1 calc R . . C5 C 0.7771(2) 1.1054(3) -0.1176(4) 0.0889(15) Uani 1 1 d . . . H5A H 0.7577 1.1486 -0.1489 0.107 Uiso 1 1 calc R . . C6 C 0.78894(17) 1.0934(2) 0.0174(3) 0.0641(10) Uani 1 1 d . . . H6A H 0.7767 1.1288 0.0769 0.077 Uiso 1 1 calc R . . C7 C 0.84493(16) 1.10379(17) 0.3097(3) 0.0468(7) Uani 1 1 d . . . C8 C 0.8958(2) 1.1435(2) 0.2575(4) 0.0691(10) Uani 1 1 d . . . H8A H 0.9181 1.1244 0.1876 0.083 Uiso 1 1 calc R . . C9 C 0.9140(2) 1.2118(2) 0.3090(5) 0.0873(14) Uani 1 1 d . . . H9A H 0.9483 1.2380 0.2740 0.105 Uiso 1 1 calc R . . C10 C 0.8809(3) 1.2401(2) 0.4115(5) 0.0964(16) Uani 1 1 d . . . H10A H 0.8916 1.2863 0.4442 0.116 Uiso 1 1 calc R . . C11 C 0.8325(3) 1.2002(2) 0.4648(5) 0.0891(14) Uani 1 1 d . . . H11A H 0.8116 1.2186 0.5370 0.107 Uiso 1 1 calc R . . C12 C 0.8135(2) 1.13222(19) 0.4131(4) 0.0652(10) Uani 1 1 d . . . H12A H 0.7794 1.1063 0.4494 0.078 Uiso 1 1 calc R . . C13 C 0.90703(14) 0.96898(17) 0.2758(3) 0.0467(7) Uani 1 1 d . . . C14 C 0.95661(17) 0.9719(2) 0.1878(4) 0.0672(10) Uani 1 1 d . . . H14A H 0.9481 0.9961 0.1078 0.081 Uiso 1 1 calc R . . C15 C 1.0180(2) 0.9405(3) 0.2141(5) 0.0850(14) Uani 1 1 d . . . H15A H 1.0499 0.9429 0.1519 0.102 Uiso 1 1 calc R . . C16 C 1.03191(19) 0.9061(3) 0.3303(5) 0.0800(12) Uani 1 1 d . . . H16A H 1.0736 0.8852 0.3487 0.096 Uiso 1 1 calc R . . C17 C 0.98439(18) 0.9021(2) 0.4213(4) 0.0680(10) Uani 1 1 d . . . H17A H 0.9942 0.8780 0.5010 0.082 Uiso 1 1 calc R . . C18 C 0.92261(16) 0.93286(17) 0.3968(3) 0.0497(8) Uani 1 1 d . . . C19 C 0.87391(17) 0.9316(2) 0.5053(3) 0.0593(9) Uani 1 1 d . . . H19A H 0.8945 0.9069 0.5822 0.071 Uiso 1 1 calc R . . H19B H 0.8645 0.9813 0.5309 0.071 Uiso 1 1 calc R . . C20 C 0.79108(18) 0.8411(2) 0.5339(4) 0.0620(9) Uani 1 1 d . . . H20A H 0.8162 0.8221 0.6062 0.074 Uiso 1 1 calc R . . C21 C 0.72714(18) 0.8119(2) 0.4911(4) 0.0654(10) Uani 1 1 d . . . H21A H 0.7105 0.7697 0.5279 0.079 Uiso 1 1 calc R . . C22 C 0.63092(16) 0.81940(17) 0.3448(4) 0.0572(9) Uani 1 1 d . . . H22A H 0.6194 0.7764 0.3943 0.069 Uiso 1 1 calc R . . H22B H 0.6354 0.8047 0.2539 0.069 Uiso 1 1 calc R . . C23 C 0.57480(15) 0.87445(16) 0.3486(3) 0.0454(7) Uani 1 1 d . . . C24 C 0.51785(17) 0.85638(19) 0.4136(4) 0.0570(8) Uani 1 1 d . . . H24A H 0.5163 0.8119 0.4575 0.068 Uiso 1 1 calc R . . C25 C 0.46395(17) 0.9028(2) 0.4144(4) 0.0600(9) Uani 1 1 d . . . H25A H 0.4267 0.8898 0.4586 0.072 Uiso 1 1 calc R . . C26 C 0.46570(16) 0.9680(2) 0.3498(4) 0.0570(9) Uani 1 1 d . . . H26A H 0.4295 0.9996 0.3497 0.068 Uiso 1 1 calc R . . C27 C 0.52163(15) 0.98699(17) 0.2842(3) 0.0475(7) Uani 1 1 d . . . H27A H 0.5225 1.0317 0.2410 0.057 Uiso 1 1 calc R . . C28 C 0.57625(14) 0.94114(15) 0.2815(3) 0.0395(6) Uani 1 1 d . . . C29 C 0.62910(14) 0.91624(16) 0.0330(3) 0.0405(6) Uani 1 1 d . . . C30 C 0.56747(15) 0.88374(16) 0.0004(3) 0.0444(7) Uani 1 1 d . . . H30A H 0.5360 0.8808 0.0636 0.053 Uiso 1 1 calc R . . C31 C 0.55278(17) 0.85598(18) -0.1245(3) 0.0559(8) Uani 1 1 d . . . H31A H 0.5116 0.8344 -0.1450 0.067 Uiso 1 1 calc R . . C32 C 0.59897(19) 0.8601(2) -0.2193(3) 0.0626(10) Uani 1 1 d . . . H32A H 0.5886 0.8421 -0.3040 0.075 Uiso 1 1 calc R . . C33 C 0.66045(19) 0.8908(2) -0.1884(3) 0.0641(10) Uani 1 1 d . . . H33A H 0.6918 0.8932 -0.2517 0.077 Uiso 1 1 calc R . . C34 C 0.67523(17) 0.91803(19) -0.0628(3) 0.0560(8) Uani 1 1 d . . . H34A H 0.7171 0.9380 -0.0421 0.067 Uiso 1 1 calc R . . C35 C 0.63550(14) 1.06002(15) 0.1384(3) 0.0419(7) Uani 1 1 d . . . C36 C 0.61246(16) 1.07930(18) 0.0109(3) 0.0524(8) Uani 1 1 d . . . H36A H 0.5997 1.0432 -0.0501 0.063 Uiso 1 1 calc R . . C37 C 0.60835(18) 1.1529(2) -0.0263(4) 0.0676(10) Uani 1 1 d . . . H37A H 0.5931 1.1657 -0.1118 0.081 Uiso 1 1 calc R . . C38 C 0.6267(2) 1.2054(2) 0.0630(5) 0.0730(11) Uani 1 1 d . . . H38A H 0.6246 1.2541 0.0380 0.088 Uiso 1 1 calc R . . C39 C 0.6483(2) 1.1872(2) 0.1899(4) 0.0720(11) Uani 1 1 d . . . H39A H 0.6600 1.2238 0.2506 0.086 Uiso 1 1 calc R . . C40 C 0.65277(17) 1.11487(18) 0.2283(3) 0.0560(8) Uani 1 1 d . . . H40A H 0.6674 1.1030 0.3146 0.067 Uiso 1 1 calc R . . OW1 O 1.0719(7) 1.2865(7) 0.4016(14) 0.213(5) Uiso 0.50 1 d P . . C41 C 0.8456(7) 0.7976(8) 0.8535(15) 0.150(5) Uiso 0.50 1 d PD . . O1 O 0.9063(6) 0.7684(7) 0.7718(12) 0.197(5) Uiso 0.50 1 d PD . . 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 0.03541(13) 0.03413(13) 0.03158(13) 0.00169(9) -0.00107(9) 0.00120(9) Cl1 0.0571(5) 0.0447(4) 0.0557(5) -0.0130(3) 0.0048(4) 0.0019(4) Cl2 0.0519(4) 0.0604(5) 0.0370(4) -0.0065(3) 0.0039(3) 0.0051(4) P1 0.0378(4) 0.0402(4) 0.0325(4) -0.0016(3) -0.0031(3) -0.0043(3) P2 0.0341(4) 0.0370(4) 0.0339(4) 0.0024(3) -0.0006(3) -0.0023(3) N1 0.0459(14) 0.0514(15) 0.0381(14) 0.0058(11) -0.0050(11) 0.0082(12) N2 0.0457(14) 0.0383(13) 0.0501(15) 0.0097(11) 0.0066(12) 0.0041(11) C1 0.0388(16) 0.072(2) 0.0326(15) -0.0021(15) -0.0009(13) -0.0170(15) C2 0.060(2) 0.090(3) 0.049(2) -0.0168(19) 0.0160(17) -0.032(2) C3 0.084(3) 0.151(5) 0.045(2) -0.025(3) 0.025(2) -0.059(3) C4 0.077(3) 0.226(7) 0.033(2) 0.012(3) -0.005(2) -0.074(4) C5 0.066(3) 0.147(5) 0.052(3) 0.039(3) -0.011(2) -0.016(3) C6 0.054(2) 0.096(3) 0.0418(19) 0.0148(18) -0.0054(16) -0.013(2) C7 0.0550(18) 0.0425(17) 0.0408(17) 0.0020(13) -0.0136(14) -0.0054(14) C8 0.087(3) 0.056(2) 0.064(2) 0.0003(17) -0.001(2) -0.019(2) C9 0.095(3) 0.055(2) 0.107(4) 0.014(2) -0.023(3) -0.033(2) C10 0.127(4) 0.050(2) 0.108(4) -0.020(3) -0.025(3) -0.013(3) C11 0.106(4) 0.070(3) 0.090(3) -0.030(2) -0.005(3) -0.010(3) C12 0.077(3) 0.051(2) 0.066(2) -0.0137(17) -0.006(2) -0.0011(18) C13 0.0356(15) 0.0471(18) 0.057(2) -0.0015(14) -0.0013(14) -0.0072(13) C14 0.0430(19) 0.084(3) 0.074(3) 0.009(2) 0.0039(18) -0.0073(18) C15 0.042(2) 0.110(4) 0.105(4) 0.007(3) 0.020(2) -0.001(2) C16 0.0374(19) 0.093(3) 0.109(4) -0.005(3) -0.003(2) 0.012(2) C17 0.051(2) 0.071(2) 0.080(3) -0.001(2) -0.0167(19) 0.0076(18) C18 0.0389(16) 0.055(2) 0.054(2) -0.0055(14) -0.0084(14) 0.0002(14) C19 0.053(2) 0.076(2) 0.046(2) 0.0037(16) -0.0166(16) 0.0076(17) C20 0.062(2) 0.067(2) 0.057(2) 0.0229(18) -0.0051(17) 0.0126(18) C21 0.059(2) 0.063(2) 0.074(3) 0.0310(19) 0.0040(19) 0.0035(18) C22 0.055(2) 0.0417(18) 0.075(2) 0.0115(16) 0.0048(18) -0.0102(15) C23 0.0437(16) 0.0458(17) 0.0464(17) 0.0037(13) 0.0010(14) -0.0091(13) C24 0.058(2) 0.056(2) 0.057(2) 0.0089(16) 0.0049(16) -0.0152(17) C25 0.0471(19) 0.074(2) 0.061(2) -0.0030(18) 0.0169(17) -0.0105(18) C26 0.0455(18) 0.065(2) 0.062(2) -0.0010(17) 0.0127(16) 0.0025(16) C27 0.0426(16) 0.0509(18) 0.0494(18) 0.0018(14) 0.0050(14) 0.0020(14) C28 0.0369(15) 0.0441(16) 0.0373(15) 0.0000(12) 0.0005(12) -0.0057(12) C29 0.0383(15) 0.0456(16) 0.0364(15) -0.0008(12) -0.0058(12) -0.0006(12) C30 0.0392(15) 0.0464(17) 0.0468(17) -0.0006(13) -0.0032(13) -0.0011(13) C31 0.0519(19) 0.052(2) 0.061(2) -0.0096(16) -0.0169(17) -0.0018(15) C32 0.078(3) 0.064(2) 0.0429(19) -0.0132(16) -0.0162(18) 0.0088(19) C33 0.068(2) 0.085(3) 0.0400(19) -0.0054(17) 0.0048(17) -0.003(2) C34 0.0476(19) 0.073(2) 0.0469(19) -0.0058(16) 0.0011(15) -0.0091(16) C35 0.0352(14) 0.0425(16) 0.0479(17) 0.0070(13) 0.0018(13) -0.0001(12) C36 0.0485(18) 0.052(2) 0.055(2) 0.0153(15) -0.0064(15) -0.0034(14) C37 0.065(2) 0.065(2) 0.072(3) 0.029(2) -0.002(2) 0.0051(19) C38 0.077(3) 0.043(2) 0.099(3) 0.022(2) 0.006(2) 0.0072(19) C39 0.084(3) 0.043(2) 0.088(3) -0.0061(19) 0.002(2) 0.0053(19) C40 0.065(2) 0.0501(19) 0.052(2) 0.0001(15) -0.0015(17) 0.0042(16) _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 Ru1 N2 2.048(2) . ? Ru1 N1 2.050(2) . ? Ru1 P2 2.3321(8) . ? Ru1 P1 2.3449(8) . ? Ru1 Cl1 2.4073(8) . ? Ru1 Cl2 2.4152(8) . ? P1 C1 1.830(3) . ? P1 C13 1.846(3) . ? P1 C7 1.853(3) . ? P2 C29 1.834(3) . ? P2 C28 1.837(3) . ? P2 C35 1.848(3) . ? N1 C20 1.294(4) . ? N1 C19 1.452(4) . ? N2 C21 1.284(4) . ? N2 C22 1.450(4) . ? C1 C6 1.388(5) . ? C1 C2 1.397(5) . ? C2 C3 1.383(6) . ? C3 C4 1.355(8) . ? C4 C5 1.397(8) . ? C5 C6 1.391(5) . ? C7 C12 1.362(5) . ? C7 C8 1.389(5) . ? C8 C9 1.397(5) . ? C9 C10 1.370(7) . ? C10 C11 1.357(7) . ? C11 C12 1.397(5) . ? C13 C14 1.381(5) . ? C13 C18 1.410(5) . ? C14 C15 1.374(5) . ? C15 C16 1.348(6) . ? C16 C17 1.372(6) . ? C17 C18 1.373(5) . ? C18 C19 1.519(5) . ? C20 C21 1.434(5) . ? C22 C23 1.517(4) . ? C23 C24 1.398(4) . ? C23 C28 1.401(4) . ? C24 C25 1.380(5) . ? C25 C26 1.364(5) . ? C26 C27 1.388(4) . ? C27 C28 1.386(4) . ? C29 C34 1.386(4) . ? C29 C30 1.396(4) . ? C30 C31 1.378(4) . ? C31 C32 1.381(5) . ? C32 C33 1.377(5) . ? C33 C34 1.381(5) . ? C35 C40 1.386(4) . ? C35 C36 1.389(4) . ? C36 C37 1.403(4) . ? C37 C38 1.355(6) . ? C38 C39 1.370(6) . ? C39 C40 1.385(5) . ? C41 O1 1.612(13) . ? 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 Ru1 N1 77.63(10) . . ? N2 Ru1 P2 90.29(7) . . ? N1 Ru1 P2 166.50(7) . . ? N2 Ru1 P1 165.46(7) . . ? N1 Ru1 P1 90.44(8) . . ? P2 Ru1 P1 102.34(3) . . ? N2 Ru1 Cl1 84.82(7) . . ? N1 Ru1 Cl1 89.79(7) . . ? P2 Ru1 Cl1 95.17(3) . . ? P1 Ru1 Cl1 86.88(3) . . ? N2 Ru1 Cl2 85.69(7) . . ? N1 Ru1 Cl2 85.68(7) . . ? P2 Ru1 Cl2 87.43(3) . . ? P1 Ru1 Cl2 101.85(3) . . ? Cl1 Ru1 Cl2 170.17(3) . . ? C1 P1 C13 104.52(15) . . ? C1 P1 C7 101.20(14) . . ? C13 P1 C7 98.47(14) . . ? C1 P1 Ru1 116.10(10) . . ? C13 P1 Ru1 108.10(10) . . ? C7 P1 Ru1 125.50(11) . . ? C29 P2 C28 101.00(13) . . ? C29 P2 C35 101.21(14) . . ? C28 P2 C35 104.60(13) . . ? C29 P2 Ru1 120.25(10) . . ? C28 P2 Ru1 107.69(10) . . ? C35 P2 Ru1 119.65(10) . . ? C20 N1 C19 120.3(3) . . ? C20 N1 Ru1 114.8(2) . . ? C19 N1 Ru1 124.2(2) . . ? C21 N2 C22 119.6(3) . . ? C21 N2 Ru1 115.2(2) . . ? C22 N2 Ru1 124.5(2) . . ? C6 C1 C2 118.3(3) . . ? C6 C1 P1 119.5(3) . . ? C2 C1 P1 121.8(3) . . ? C3 C2 C1 120.6(5) . . ? C4 C3 C2 120.3(5) . . ? C3 C4 C5 121.0(4) . . ? C6 C5 C4 118.4(5) . . ? C1 C6 C5 121.3(4) . . ? C12 C7 C8 118.9(3) . . ? C12 C7 P1 121.6(3) . . ? C8 C7 P1 119.4(3) . . ? C7 C8 C9 120.6(4) . . ? C10 C9 C8 119.6(4) . . ? C11 C10 C9 119.6(4) . . ? C10 C11 C12 121.2(4) . . ? C7 C12 C11 120.0(4) . . ? C14 C13 C18 116.7(3) . . ? C14 C13 P1 123.2(3) . . ? C18 C13 P1 120.1(2) . . ? C15 C14 C13 122.5(4) . . ? C16 C15 C14 119.9(4) . . ? C15 C16 C17 119.8(4) . . ? C16 C17 C18 121.2(4) . . ? C17 C18 C13 119.8(3) . . ? C17 C18 C19 118.8(3) . . ? C13 C18 C19 121.2(3) . . ? N1 C19 C18 113.1(3) . . ? N1 C20 C21 115.9(3) . . ? N2 C21 C20 116.1(3) . . ? N2 C22 C23 113.1(3) . . ? C24 C23 C28 118.6(3) . . ? C24 C23 C22 119.2(3) . . ? C28 C23 C22 122.0(3) . . ? C25 C24 C23 121.7(3) . . ? C26 C25 C24 119.6(3) . . ? C25 C26 C27 119.8(3) . . ? C28 C27 C26 121.7(3) . . ? C27 C28 C23 118.6(3) . . ? C27 C28 P2 122.1(2) . . ? C23 C28 P2 119.3(2) . . ? C34 C29 C30 118.0(3) . . ? C34 C29 P2 118.3(2) . . ? C30 C29 P2 123.4(2) . . ? C31 C30 C29 120.6(3) . . ? C30 C31 C32 120.3(3) . . ? C33 C32 C31 120.0(3) . . ? C32 C33 C34 119.6(3) . . ? C33 C34 C29 121.5(3) . . ? C40 C35 C36 118.7(3) . . ? C40 C35 P2 118.7(2) . . ? C36 C35 P2 122.4(2) . . ? C35 C36 C37 120.3(3) . . ? C38 C37 C36 119.7(4) . . ? C37 C38 C39 120.6(3) . . ? C38 C39 C40 120.5(4) . . ? C39 C40 C35 120.1(3) . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 0.829 _refine_diff_density_min -0.530 _refine_diff_density_rms 0.069 #======================End of compound 6======================= #======================End of data=============================