# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name V.Annibale 'Datong Song' _publ_contact_author_name 'Datong Song' _publ_contact_author_email dsong@chem.utoronto.ca data_va05-sr _database_code_depnum_ccdc_archive 'CCDC 859613' #TrackingRef '- va05-sr.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H38 N4 O2 P2 Ru' _chemical_formula_weight 865.83 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' 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 24.6475(13) _cell_length_b 9.0725(4) _cell_length_c 21.7223(10) _cell_angle_alpha 90.00 _cell_angle_beta 114.311(2) _cell_angle_gamma 90.00 _cell_volume 4426.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 38160 _cell_measurement_theta_min 1.81 _cell_measurement_theta_max 27.49 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1776 _exptl_absorpt_coefficient_mu 0.468 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.6538 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'Bruker Apex 2' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 38160 _diffrn_reflns_av_R_equivalents 0.0715 _diffrn_reflns_av_sigmaI/netI 0.0971 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10124 _reflns_number_gt 6426 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0712P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10124 _refine_ls_number_parameters 508 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1052 _refine_ls_R_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.1457 _refine_ls_wR_factor_gt 0.1332 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 0.742622(14) 0.77932(4) 0.846206(16) 0.02092(11) Uani 1 1 d . . . P1 P 0.82567(5) 0.71530(13) 0.94489(6) 0.0288(3) Uani 1 1 d . A . P2 P 0.66831(5) 0.85888(11) 0.74081(5) 0.0217(2) Uani 1 1 d . . . O1 O 0.53702(13) 0.6529(3) 0.99327(15) 0.0360(7) Uani 1 1 d . . . O2 O 0.54208(13) 0.4203(3) 0.96018(15) 0.0356(8) Uani 1 1 d . . . H2 H 0.5171 0.4079 0.9769 0.053 Uiso 1 1 calc R . . N1 N 0.69671(14) 0.8552(4) 0.90381(16) 0.0233(8) Uani 1 1 d . . . N2 N 0.69347(14) 0.5681(4) 0.84782(16) 0.0222(7) Uani 1 1 d . . . N3 N 0.78616(17) 0.7155(4) 0.79701(19) 0.0366(9) Uani 1 1 d . . . N4 N 0.8139(2) 0.6815(6) 0.7695(2) 0.0578(13) Uani 1 1 d . . . C1 C 0.69143(18) 0.9827(5) 0.9308(2) 0.0276(10) Uani 1 1 d . . . H1A H 0.7130 1.0658 0.9264 0.033 Uiso 1 1 calc R . . C2 C 0.6546(2) 0.9980(5) 0.9659(2) 0.0324(10) Uani 1 1 d . . . H2A H 0.6524 1.0912 0.9848 0.039 Uiso 1 1 calc R . . C3 C 0.62156(18) 0.8819(4) 0.9739(2) 0.0263(9) Uani 1 1 d . . . H3A H 0.5971 0.8945 0.9977 0.032 Uiso 1 1 calc R . . C4 C 0.62534(17) 0.7460(4) 0.9460(2) 0.0232(9) Uani 1 1 d . . . C5 C 0.60028(18) 0.6006(5) 0.9399(2) 0.0255(9) Uani 1 1 d . . . C6 C 0.62389(17) 0.5128(4) 0.90185(19) 0.0227(9) Uani 1 1 d . . . C7 C 0.61728(19) 0.3671(5) 0.8768(2) 0.0307(10) Uani 1 1 d . . . H7A H 0.5924 0.2980 0.8856 0.037 Uiso 1 1 calc R . . C8 C 0.64874(19) 0.3296(5) 0.8388(2) 0.0308(10) Uani 1 1 d . . . H8A H 0.6453 0.2321 0.8217 0.037 Uiso 1 1 calc R . . C9 C 0.68556(19) 0.4300(5) 0.8248(2) 0.0291(10) Uani 1 1 d . . . H9A H 0.7055 0.3984 0.7978 0.035 Uiso 1 1 calc R . . C10 C 0.66287(17) 0.6029(4) 0.88562(19) 0.0199(8) Uani 1 1 d . . . C11 C 0.66449(17) 0.7432(4) 0.91233(19) 0.0212(9) Uani 1 1 d . . . C12 C 0.55787(18) 0.5571(5) 0.9657(2) 0.0289(10) Uani 1 1 d . . . C13 C 0.89769(19) 0.7580(5) 0.9429(2) 0.0345(11) Uani 1 1 d . . . C14 C 0.9032(2) 0.8719(6) 0.9042(3) 0.0429(12) Uani 1 1 d . . . H14A H 0.8690 0.9269 0.8766 0.052 Uiso 1 1 calc R . . C15 C 0.9588(2) 0.9077(6) 0.9051(3) 0.0544(15) Uani 1 1 d . . . H15A H 0.9625 0.9862 0.8781 0.065 Uiso 1 1 calc R . . C16 C 1.0074(2) 0.8287(7) 0.9450(4) 0.0698(19) Uani 1 1 d . . . H16A H 1.0450 0.8509 0.9446 0.084 Uiso 1 1 calc R . . C17 C 1.0036(2) 0.7168(6) 0.9863(4) 0.070(2) Uani 1 1 d . . . H17A H 1.0382 0.6639 1.0145 0.084 Uiso 1 1 calc R . . C18 C 0.9488(2) 0.6830(5) 0.9859(3) 0.0519(15) Uani 1 1 d . . . H18A H 0.9458 0.6084 1.0151 0.062 Uiso 1 1 calc R . . C20 C 0.8796(3) 0.8952(8) 1.0625(4) 0.0418(19) Uani 0.70 1 d P A 1 H20A H 0.9110 0.9109 1.0487 0.050 Uiso 0.70 1 calc PR A 1 C21 C 0.8803(4) 0.9639(8) 1.1191(4) 0.050(2) Uani 0.70 1 d P A 1 H21A H 0.9120 1.0283 1.1444 0.060 Uiso 0.70 1 calc PR A 1 C22 C 0.8347(5) 0.9389(9) 1.1390(4) 0.055(2) Uani 0.70 1 d P A 1 H22A H 0.8333 0.9927 1.1758 0.066 Uiso 0.70 1 calc PR A 1 C23 C 0.7905(4) 0.8348(10) 1.1054(4) 0.054(2) Uani 0.70 1 d P A 1 H23A H 0.7610 0.8125 1.1215 0.065 Uiso 0.70 1 calc PR A 1 C24 C 0.7900(3) 0.7641(8) 1.0483(3) 0.0306(15) Uani 0.70 1 d P A 1 H24A H 0.7611 0.6911 1.0254 0.037 Uiso 0.70 1 calc PR A 1 C19 C 0.8332(2) 0.8040(3) 1.02618(19) 0.0397(12) Uani 1 1 d G . . C20A C 0.8901(2) 0.8546(4) 1.0666(3) 0.055(4) Uiso 0.30 1 d PG A 2 H20B H 0.9206 0.8502 1.0507 0.066 Uiso 0.30 1 calc PR A 2 C21A C 0.9022(3) 0.9118(6) 1.1303(3) 0.055(4) Uiso 0.30 1 d PG A 2 H21B H 0.9410 0.9464 1.1580 0.066 Uiso 0.30 1 calc PR A 2 C22A C 0.8574(4) 0.9183(6) 1.1536(2) 0.055(4) Uiso 0.30 1 d PG A 2 H22B H 0.8657 0.9573 1.1971 0.066 Uiso 0.30 1 calc PR A 2 C23A C 0.8006(4) 0.8676(5) 1.1131(3) 0.055(4) Uiso 0.30 1 d PG A 2 H23B H 0.7700 0.8721 1.1290 0.066 Uiso 0.30 1 calc PR A 2 C24A C 0.7885(2) 0.8105(4) 1.0494(3) 0.055(4) Uiso 0.30 1 d PG A 2 H24B H 0.7496 0.7759 1.0218 0.066 Uiso 0.30 1 calc PR A 2 C26 C 0.8395(2) 0.4317(4) 0.90374(18) 0.050(2) Uani 0.70 1 d PG A 1 H26A H 0.8445 0.4857 0.8690 0.060 Uiso 0.70 1 calc PR A 1 C27 C 0.8390(2) 0.2776(4) 0.9030(2) 0.0430(18) Uani 0.70 1 d PG A 1 H27A H 0.8453 0.2255 0.8686 0.052 Uiso 0.70 1 calc PR A 1 C28 C 0.8294(2) 0.2023(3) 0.9523(3) 0.049(2) Uani 0.70 1 d PG A 1 H28A H 0.8265 0.0978 0.9500 0.058 Uiso 0.70 1 calc PR A 1 C29 C 0.8238(3) 0.2759(3) 1.0054(3) 0.059(2) Uani 0.70 1 d PG A 1 H29A H 0.8197 0.2220 1.0407 0.070 Uiso 0.70 1 calc PR A 1 C30 C 0.82437(18) 0.4352(3) 1.0066(2) 0.059(2) Uani 0.70 1 d PG A 1 H30A H 0.8191 0.4847 1.0423 0.071 Uiso 0.70 1 calc PR A 1 C25 C 0.83174(17) 0.5112(5) 0.9614(2) 0.0433(13) Uani 1 1 d G . . C26A C 0.8228(4) 0.4163(5) 0.9078(2) 0.049(3) Uiso 0.30 1 d PG A 2 H26B H 0.8158 0.4551 0.8646 0.059 Uiso 0.30 1 calc PR A 2 C27A C 0.8240(6) 0.2647(5) 0.9175(3) 0.049(3) Uiso 0.30 1 d PG A 2 H27B H 0.8179 0.1999 0.8809 0.059 Uiso 0.30 1 calc PR A 2 C28A C 0.8342(5) 0.2079(5) 0.9807(3) 0.049(3) Uiso 0.30 1 d PG A 2 H28B H 0.8350 0.1043 0.9873 0.059 Uiso 0.30 1 calc PR A 2 C29A C 0.8431(2) 0.3028(7) 1.0343(3) 0.049(3) Uiso 0.30 1 d PG A 2 H29B H 0.8501 0.2639 1.0775 0.059 Uiso 0.30 1 calc PR A 2 C30A C 0.8419(3) 0.4544(6) 1.0246(2) 0.049(3) Uiso 0.30 1 d PG A 2 H30B H 0.8480 0.5192 1.0613 0.059 Uiso 0.30 1 calc PR A 2 C31 C 0.69856(17) 0.9736(4) 0.69034(18) 0.0275(10) Uani 1 1 d G A . C32 C 0.7351(2) 1.0914(5) 0.7261(2) 0.0417(12) Uani 1 1 d . . . H32A H 0.7459 1.1036 0.7731 0.050 Uiso 1 1 calc R A . C33 C 0.7550(3) 1.1887(6) 0.6911(3) 0.0546(15) Uani 1 1 d . A . H33A H 0.7781 1.2718 0.7137 0.065 Uiso 1 1 calc R . . C34 C 0.7415(2) 1.1662(6) 0.6234(3) 0.0470(13) Uani 1 1 d . . . H34A H 0.7564 1.2314 0.5997 0.056 Uiso 1 1 calc R A . C35 C 0.7069(2) 1.0502(6) 0.5911(2) 0.0476(14) Uani 1 1 d . A . H35A H 0.6966 1.0362 0.5443 0.057 Uiso 1 1 calc R . . C36 C 0.6862(2) 0.9510(5) 0.6256(2) 0.0387(12) Uani 1 1 d . . . H36A H 0.6634 0.8678 0.6028 0.046 Uiso 1 1 calc R A . C37 C 0.60763(18) 0.9761(4) 0.7383(2) 0.0248(9) Uani 1 1 d . . . C38 C 0.57956(18) 0.9438(5) 0.7802(2) 0.0289(10) Uani 1 1 d . . . H38A H 0.5947 0.8664 0.8123 0.035 Uiso 1 1 calc R . . C39 C 0.5298(2) 1.0215(5) 0.7765(2) 0.0354(11) Uani 1 1 d . . . H39A H 0.5112 0.9975 0.8058 0.043 Uiso 1 1 calc R . . C40 C 0.5077(2) 1.1335(6) 0.7302(3) 0.0451(13) Uani 1 1 d . . . H40A H 0.4734 1.1862 0.7272 0.054 Uiso 1 1 calc R . . C41 C 0.5344(2) 1.1695(6) 0.6885(3) 0.0437(13) Uani 1 1 d . . . H41A H 0.5190 1.2479 0.6571 0.052 Uiso 1 1 calc R . . C42 C 0.5846(2) 1.0914(5) 0.6917(2) 0.0359(11) Uani 1 1 d . . . H42A H 0.6030 1.1165 0.6623 0.043 Uiso 1 1 calc R . . C43 C 0.62716(19) 0.7088(5) 0.6822(2) 0.0259(9) Uani 1 1 d . . . C44 C 0.56616(19) 0.7149(5) 0.6452(2) 0.0310(10) Uani 1 1 d . . . H44A H 0.5445 0.7990 0.6485 0.037 Uiso 1 1 calc R . . C45 C 0.5366(2) 0.5992(5) 0.6035(2) 0.0365(11) Uani 1 1 d . . . H45A H 0.4946 0.6038 0.5791 0.044 Uiso 1 1 calc R . . C46 C 0.5666(2) 0.4790(5) 0.5968(2) 0.0418(13) Uani 1 1 d . . . H46A H 0.5458 0.4011 0.5673 0.050 Uiso 1 1 calc R . . C47 C 0.6284(2) 0.4704(5) 0.6336(2) 0.0409(12) Uani 1 1 d . . . H47A H 0.6500 0.3863 0.6302 0.049 Uiso 1 1 calc R . . C48 C 0.6574(2) 0.5876(5) 0.6752(2) 0.0345(11) Uani 1 1 d . . . H48A H 0.6994 0.5838 0.6996 0.041 Uiso 1 1 calc R . . H1 H 0.7805(18) 0.950(4) 0.8482(19) 0.030(11) Uiso 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 Ru1 0.01671(17) 0.02329(18) 0.02348(18) 0.00124(15) 0.00900(13) -0.00113(14) P1 0.0209(6) 0.0312(6) 0.0307(6) 0.0077(5) 0.0070(5) -0.0001(5) P2 0.0188(5) 0.0235(6) 0.0224(5) 0.0016(5) 0.0080(4) -0.0003(4) O1 0.0386(19) 0.0389(18) 0.0419(19) -0.0086(15) 0.0281(16) -0.0068(15) O2 0.0362(19) 0.0391(19) 0.0415(18) -0.0035(15) 0.0261(16) -0.0123(15) N1 0.0210(18) 0.0230(19) 0.0264(19) 0.0012(15) 0.0102(15) -0.0011(14) N2 0.0232(18) 0.0236(19) 0.0198(17) 0.0003(15) 0.0088(15) 0.0022(14) N3 0.030(2) 0.047(2) 0.036(2) 0.0032(19) 0.0173(19) 0.0050(18) N4 0.045(3) 0.091(4) 0.043(3) 0.001(2) 0.024(2) 0.011(2) C1 0.027(2) 0.025(2) 0.031(2) -0.0002(19) 0.012(2) -0.0044(18) C2 0.039(3) 0.022(2) 0.039(3) -0.006(2) 0.019(2) 0.0032(19) C3 0.023(2) 0.030(2) 0.029(2) -0.0036(19) 0.0138(19) -0.0018(17) C4 0.020(2) 0.027(2) 0.023(2) 0.0019(17) 0.0092(17) -0.0005(16) C5 0.024(2) 0.029(2) 0.022(2) -0.0042(18) 0.0080(18) -0.0054(18) C6 0.022(2) 0.022(2) 0.022(2) 0.0021(17) 0.0069(18) -0.0022(16) C7 0.030(2) 0.032(3) 0.029(2) -0.005(2) 0.011(2) -0.0110(19) C8 0.033(3) 0.023(2) 0.036(3) -0.008(2) 0.014(2) -0.0056(19) C9 0.028(2) 0.029(2) 0.027(2) -0.003(2) 0.008(2) 0.0038(19) C10 0.017(2) 0.021(2) 0.020(2) 0.0021(17) 0.0060(17) 0.0030(16) C11 0.017(2) 0.026(2) 0.022(2) 0.0020(17) 0.0095(17) 0.0008(16) C12 0.021(2) 0.039(3) 0.028(2) -0.004(2) 0.0109(19) -0.0115(19) C13 0.023(2) 0.030(3) 0.049(3) 0.009(2) 0.013(2) 0.0021(18) C14 0.030(3) 0.047(3) 0.051(3) 0.002(3) 0.017(2) -0.001(2) C15 0.042(3) 0.058(4) 0.068(4) 0.006(3) 0.028(3) -0.010(3) C16 0.025(3) 0.069(4) 0.118(6) -0.010(4) 0.031(3) -0.014(3) C17 0.020(3) 0.050(4) 0.119(6) 0.014(4) 0.007(3) -0.002(3) C18 0.027(3) 0.035(3) 0.081(4) 0.011(3) 0.009(3) -0.004(2) C20 0.054(5) 0.029(4) 0.041(4) 0.017(3) 0.018(4) -0.004(3) C21 0.074(6) 0.037(5) 0.032(4) 0.003(3) 0.014(4) -0.009(4) C22 0.091(7) 0.047(5) 0.022(4) 0.004(4) 0.018(4) 0.004(5) C23 0.085(7) 0.054(5) 0.030(4) 0.006(4) 0.032(4) -0.006(5) C24 0.046(4) 0.021(3) 0.021(3) 0.009(3) 0.010(3) 0.003(3) C19 0.042(3) 0.050(3) 0.024(2) 0.011(2) 0.010(2) 0.000(2) C26 0.029(4) 0.044(5) 0.061(5) 0.014(4) 0.002(4) 0.001(3) C27 0.028(4) 0.034(4) 0.055(5) 0.007(4) 0.005(3) 0.004(3) C28 0.035(4) 0.053(5) 0.058(5) 0.003(4) 0.020(4) -0.002(3) C29 0.060(6) 0.037(4) 0.086(7) 0.017(5) 0.037(5) -0.009(4) C30 0.053(5) 0.046(5) 0.102(7) 0.027(5) 0.056(5) 0.001(4) C25 0.019(2) 0.045(3) 0.056(3) 0.014(3) 0.005(2) 0.004(2) C31 0.023(2) 0.031(2) 0.029(2) 0.0032(19) 0.0115(19) 0.0001(18) C32 0.054(3) 0.037(3) 0.034(3) -0.003(2) 0.018(2) -0.015(2) C33 0.064(4) 0.045(3) 0.054(4) 0.000(3) 0.023(3) -0.023(3) C34 0.040(3) 0.056(3) 0.050(3) 0.014(3) 0.023(3) -0.007(3) C35 0.054(3) 0.064(4) 0.029(3) -0.004(3) 0.021(3) -0.011(3) C36 0.043(3) 0.045(3) 0.031(3) -0.003(2) 0.017(2) -0.012(2) C37 0.020(2) 0.027(2) 0.025(2) -0.0048(18) 0.0062(18) -0.0026(17) C38 0.023(2) 0.033(3) 0.028(2) 0.002(2) 0.0076(19) 0.0002(18) C39 0.031(3) 0.035(3) 0.048(3) -0.008(2) 0.023(2) 0.000(2) C40 0.032(3) 0.043(3) 0.061(4) -0.008(3) 0.020(3) 0.002(2) C41 0.037(3) 0.035(3) 0.051(3) 0.004(2) 0.010(3) 0.009(2) C42 0.034(3) 0.032(3) 0.039(3) -0.001(2) 0.013(2) 0.001(2) C43 0.031(2) 0.026(2) 0.024(2) 0.0072(19) 0.0133(19) -0.0002(19) C44 0.029(2) 0.032(2) 0.027(2) 0.000(2) 0.0066(19) -0.007(2) C45 0.036(3) 0.045(3) 0.028(2) -0.002(2) 0.012(2) -0.012(2) C46 0.063(4) 0.036(3) 0.027(3) -0.003(2) 0.019(3) -0.020(3) C47 0.059(4) 0.028(3) 0.034(3) 0.001(2) 0.017(3) 0.002(2) C48 0.035(3) 0.036(3) 0.026(2) 0.000(2) 0.005(2) -0.001(2) _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 N3 1.890(4) . ? Ru1 N1 2.118(3) . ? Ru1 N2 2.275(3) . ? Ru1 P1 2.3473(11) . ? Ru1 P2 2.3800(11) . ? P1 C13 1.835(4) . ? P1 C19 1.879(4) . ? P1 C25 1.881(4) . ? P2 C37 1.818(4) . ? P2 C43 1.855(4) . ? P2 C31 1.875(4) . ? O1 C12 1.276(5) . ? O2 C12 1.292(5) . ? N1 C1 1.327(5) . ? N1 C11 1.348(5) . ? N2 C9 1.333(5) . ? N2 C10 1.361(5) . ? N3 N4 1.122(5) . ? C1 C2 1.412(6) . ? C2 C3 1.386(6) . ? C3 C4 1.393(6) . ? C4 C11 1.431(5) . ? C4 C5 1.439(6) . ? C5 C12 1.430(6) . ? C5 C6 1.433(6) . ? C6 C10 1.412(5) . ? C6 C7 1.413(6) . ? C7 C8 1.387(6) . ? C8 C9 1.406(6) . ? C10 C11 1.393(5) . ? C13 C14 1.374(6) . ? C13 C18 1.398(7) . ? C14 C15 1.401(7) . ? C15 C16 1.358(8) . ? C16 C17 1.382(9) . ? C17 C18 1.383(7) . ? C20 C19 1.368(8) . ? C20 C21 1.371(10) . ? C21 C22 1.378(11) . ? C22 C23 1.399(11) . ? C23 C24 1.391(9) . ? C24 C19 1.386(8) . ? C19 C24A 1.3899 . ? C19 C20A 1.3901 . ? C20A C21A 1.3899 . ? C21A C22A 1.3903 . ? C22A C23A 1.3899 . ? C23A C24A 1.3901 . ? C26 C27 1.3981 . ? C26 C25 1.523(6) . ? C27 C28 1.3697 . ? C28 C29 1.3879 . ? C29 C30 1.4454 . ? C30 C25 1.273(5) . ? C25 C26A 1.3899 . ? C25 C30A 1.3900 . ? C26A C27A 1.3899 . ? C27A C28A 1.3901 . ? C28A C29A 1.3899 . ? C29A C30A 1.3900 . ? C31 C36 1.327(6) . ? C31 C32 1.408(6) . ? C32 C33 1.380(6) . ? C33 C34 1.384(7) . ? C34 C35 1.354(7) . ? C35 C36 1.395(6) . ? C37 C38 1.382(6) . ? C37 C42 1.403(6) . ? C38 C39 1.388(6) . ? C39 C40 1.375(7) . ? C40 C41 1.360(7) . ? C41 C42 1.402(6) . ? C43 C48 1.371(6) . ? C43 C44 1.384(6) . ? C44 C45 1.382(6) . ? C45 C46 1.359(7) . ? C46 C47 1.402(7) . ? C47 C48 1.388(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 N3 Ru1 N1 177.83(15) . . ? N3 Ru1 N2 100.41(15) . . ? N1 Ru1 N2 81.23(12) . . ? N3 Ru1 P1 87.47(12) . . ? N1 Ru1 P1 91.04(9) . . ? N2 Ru1 P1 92.70(9) . . ? N3 Ru1 P2 86.57(12) . . ? N1 Ru1 P2 94.76(9) . . ? N2 Ru1 P2 93.82(8) . . ? P1 Ru1 P2 171.87(4) . . ? C13 P1 C19 102.1(2) . . ? C13 P1 C25 102.2(2) . . ? C19 P1 C25 105.86(18) . . ? C13 P1 Ru1 114.49(16) . . ? C19 P1 Ru1 117.65(14) . . ? C25 P1 Ru1 112.88(13) . . ? C37 P2 C43 101.45(19) . . ? C37 P2 C31 100.27(18) . . ? C43 P2 C31 104.06(18) . . ? C37 P2 Ru1 120.24(14) . . ? C43 P2 Ru1 115.11(13) . . ? C31 P2 Ru1 113.40(12) . . ? C1 N1 C11 115.2(3) . . ? C1 N1 Ru1 135.9(3) . . ? C11 N1 Ru1 108.9(3) . . ? C9 N2 C10 114.4(3) . . ? C9 N2 Ru1 141.4(3) . . ? C10 N2 Ru1 104.2(2) . . ? N4 N3 Ru1 177.1(4) . . ? N1 C1 C2 121.8(4) . . ? C3 C2 C1 122.3(4) . . ? C2 C3 C4 118.0(4) . . ? C3 C4 C11 114.7(4) . . ? C3 C4 C5 138.4(4) . . ? C11 C4 C5 106.9(3) . . ? C12 C5 C6 127.5(4) . . ? C12 C5 C4 124.9(4) . . ? C6 C5 C4 107.5(3) . . ? C10 C6 C7 115.3(4) . . ? C10 C6 C5 107.6(3) . . ? C7 C6 C5 137.1(4) . . ? C8 C7 C6 117.0(4) . . ? C7 C8 C9 122.6(4) . . ? N2 C9 C8 122.3(4) . . ? N2 C10 C11 122.4(4) . . ? N2 C10 C6 128.3(4) . . ? C11 C10 C6 109.3(3) . . ? N1 C11 C10 123.3(4) . . ? N1 C11 C4 128.0(4) . . ? C10 C11 C4 108.6(3) . . ? O1 C12 O2 122.3(4) . . ? O1 C12 C5 119.7(4) . . ? O2 C12 C5 118.0(4) . . ? C14 C13 C18 119.1(4) . . ? C14 C13 P1 120.9(3) . . ? C18 C13 P1 119.7(4) . . ? C13 C14 C15 120.6(5) . . ? C16 C15 C14 119.1(5) . . ? C15 C16 C17 121.6(5) . . ? C16 C17 C18 119.1(5) . . ? C17 C18 C13 120.3(5) . . ? C19 C20 C21 119.4(7) . . ? C20 C21 C22 119.7(7) . . ? C21 C22 C23 120.5(7) . . ? C24 C23 C22 119.7(7) . . ? C19 C24 C23 117.5(6) . . ? C20 C19 C24 122.5(5) . . ? C24A C19 C20A 120.0 . . ? C20 C19 P1 122.5(5) . . ? C24 C19 P1 114.9(4) . . ? C24A C19 P1 124.97(18) . . ? C20A C19 P1 114.81(18) . . ? C21A C20A C19 120.0 . . ? C20A C21A C22A 120.0 . . ? C23A C22A C21A 120.0 . . ? C22A C23A C24A 120.0 . . ? C19 C24A C23A 120.0 . . ? C27 C26 C25 118.63(19) . . ? C28 C27 C26 119.6 . . ? C27 C28 C29 121.1 . . ? C28 C29 C30 119.6 . . ? C25 C30 C29 122.0(3) . . ? C26A C25 C30A 120.0 . . ? C30 C25 C26 119.0(4) . . ? C30 C25 P1 130.9(4) . . ? C26A C25 P1 118.51(17) . . ? C30A C25 P1 121.42(18) . . ? C26 C25 P1 109.7(3) . . ? C25 C26A C27A 120.0 . . ? C26A C27A C28A 120.0 . . ? C29A C28A C27A 120.0 . . ? C28A C29A C30A 120.0 . . ? C29A C30A C25 120.0 . . ? C36 C31 C32 121.2(4) . . ? C36 C31 P2 124.2(3) . . ? C32 C31 P2 114.6(3) . . ? C33 C32 C31 118.3(4) . . ? C32 C33 C34 120.4(5) . . ? C35 C34 C33 119.3(5) . . ? C34 C35 C36 121.0(5) . . ? C31 C36 C35 119.6(4) . . ? C38 C37 C42 118.0(4) . . ? C38 C37 P2 119.0(3) . . ? C42 C37 P2 122.7(3) . . ? C37 C38 C39 121.6(4) . . ? C40 C39 C38 119.5(4) . . ? C41 C40 C39 120.7(5) . . ? C40 C41 C42 120.3(5) . . ? C41 C42 C37 119.9(4) . . ? C48 C43 C44 118.6(4) . . ? C48 C43 P2 119.7(3) . . ? C44 C43 P2 121.7(3) . . ? C45 C44 C43 120.3(4) . . ? C46 C45 C44 121.1(5) . . ? C45 C46 C47 119.7(4) . . ? C48 C47 C46 118.4(5) . . ? C43 C48 C47 122.0(5) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.066 _refine_diff_density_min -0.873 _refine_diff_density_rms 0.102 # 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 -0.030 0.250 351 91 ' ' 2 0.000 -0.028 0.750 351 90 ' ' _platon_squeeze_details ; ;