# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Tsoureas, Nikolaos' 'Nunn, Joshua' 'Bevis, Thomas' 'Haddow, Mairi' 'Hamilton, Alex' 'Owen, Gareth' _publ_contact_author_name 'Owen, Gareth' _publ_contact_author_email gareth.owen@bristol.ac.uk _publ_section_title ; Partial Hydride Transfer From Boron to Metal Centre within Ruthenium Benzylidene Complexes Containing 7-Azaindole Based Scorpionate Ligands ; # Attachment '- Co_crystals of 4_ and_4.cif' data_tb_grubbs_tai_0m_cocrystals_6_and_7 _database_code_depnum_ccdc_archive 'CCDC 791419' #TrackingRef '- Co_crystals of 4_ and_4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H55 B Cl N8 P Ru, C46 H55 B Cl N6 P Ru ' _chemical_formula_sum 'C92 H110 B2 Cl2 N14 P2 Ru2' _chemical_formula_weight 1768.54 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0305(6) _cell_length_b 17.8271(7) _cell_length_c 21.7559(8) _cell_angle_alpha 66.035(2) _cell_angle_beta 71.542(3) _cell_angle_gamma 80.820(3) _cell_volume 4713.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3439 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 20.17 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.246 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1844 _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6300 _exptl_absorpt_correction_T_max 0.7556 _exptl_absorpt_process_details 'sadabs - bruker 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82026 _diffrn_reflns_av_R_equivalents 0.1258 _diffrn_reflns_av_sigmaI/netI 0.1561 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 27.53 _reflns_number_total 21604 _reflns_number_gt 11485 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1474P)^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 21604 _refine_ls_number_parameters 1034 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1368 _refine_ls_R_factor_gt 0.0839 _refine_ls_wR_factor_ref 0.2526 _refine_ls_wR_factor_gt 0.2250 _refine_ls_goodness_of_fit_ref 0.949 _refine_ls_restrained_S_all 0.949 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.000 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 1 0.000 0.000 0.000 790.0 337.4 2 0.297 0.584 0.711 9.9 6.0 3 0.703 0.416 0.290 9.9 5.9 _platon_squeeze_details ; ; 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 0.37444(4) 0.81182(3) 0.35681(3) 0.01709(14) Uani 1 1 d . . . Ru2 Ru 0.21754(4) 0.36722(3) 0.28230(3) 0.02188(15) Uani 1 1 d . . . P1 P 0.36765(13) 0.91556(10) 0.24766(9) 0.0175(4) Uani 1 1 d . . . P2 P 0.19611(16) 0.43513(11) 0.16847(10) 0.0288(4) Uani 1 1 d . . . Cl1 Cl 0.32353(13) 0.71165(10) 0.32777(8) 0.0233(4) Uani 1 1 d . . . Cl2 Cl 0.23131(15) 0.22905(10) 0.28248(10) 0.0323(4) Uani 1 1 d . . . B1 B 0.3859(6) 0.8959(4) 0.4320(4) 0.0200(16) Uani 1 1 d . . . H100 H 0.437(5) 0.870(4) 0.387(4) 0.024 Uiso 1 1 d . . . B2 B 0.2530(6) 0.4974(5) 0.3051(4) 0.0226(17) Uani 1 1 d . . . H101 H 0.195(5) 0.477(4) 0.281(4) 0.03(2) Uiso 1 1 d . . . N1 N 0.2156(4) 0.8172(3) 0.4258(3) 0.0192(12) Uani 1 1 d . . . N2 N 0.2731(4) 0.9065(3) 0.4645(3) 0.0207(12) Uani 1 1 d . . . N3 N 0.3955(4) 0.7176(3) 0.4528(3) 0.0199(12) Uani 1 1 d . . . N4 N 0.4325(4) 0.8246(3) 0.4815(3) 0.0194(12) Uani 1 1 d . . . N5 N 0.6144(4) 0.9305(3) 0.3835(3) 0.0224(12) Uani 1 1 d . . . N6 N 0.4384(4) 0.9765(3) 0.4055(3) 0.0173(11) Uani 1 1 d . . . N7 N 0.2398(4) 0.3150(3) 0.3848(3) 0.0203(12) Uani 1 1 d . . . N8 N 0.2485(4) 0.4504(3) 0.3805(3) 0.0217(12) Uani 1 1 d . . . N9 N 0.3762(4) 0.3742(3) 0.2453(3) 0.0240(13) Uani 1 1 d . . . N10 N 0.3645(4) 0.5031(3) 0.2602(3) 0.0242(13) Uani 1 1 d . . . N11 N 0.0717(4) 0.5658(4) 0.3968(3) 0.0287(14) Uani 1 1 d . . . N12 N 0.2056(5) 0.5836(3) 0.2895(3) 0.0239(13) Uani 1 1 d . . . N13 N 0.0560(6) 0.3586(4) 0.3378(4) 0.0420(18) Uani 1 1 d . . . N14 N 0.0058(6) 0.2619(4) 0.3047(4) 0.0469(19) Uani 1 1 d . . . H14A H 0.0651 0.2470 0.2825 0.056 Uiso 1 1 calc R . . C1 C 0.1335(5) 0.7805(4) 0.4339(3) 0.0238(15) Uani 1 1 d . . . H1 H 0.1414 0.7444 0.4102 0.029 Uiso 1 1 calc R . . C2 C 0.0385(6) 0.7917(5) 0.4744(4) 0.0318(17) Uani 1 1 d . . . H2 H -0.0165 0.7644 0.4771 0.038 Uiso 1 1 calc R . . C3 C 0.0229(5) 0.8425(4) 0.5111(4) 0.0282(16) Uani 1 1 d . . . H3 H -0.0421 0.8505 0.5393 0.034 Uiso 1 1 calc R . . C4 C 0.1984(5) 0.8646(4) 0.4636(3) 0.0228(15) Uani 1 1 d . . . C5 C 0.1051(5) 0.8811(5) 0.5052(4) 0.0275(16) Uani 1 1 d . . . C6 C 0.1231(6) 0.9340(5) 0.5346(4) 0.0368(19) Uani 1 1 d . . . H6 H 0.0747 0.9562 0.5653 0.044 Uiso 1 1 calc R . . C7 C 0.2262(6) 0.9467(4) 0.5091(4) 0.0292(17) Uani 1 1 d . . . H7 H 0.2598 0.9789 0.5210 0.035 Uiso 1 1 calc R . . C8 C 0.3965(5) 0.6357(4) 0.4728(3) 0.0249(15) Uani 1 1 d . . . H8 H 0.3759 0.6143 0.4458 0.030 Uiso 1 1 calc R . . C9 C 0.4262(5) 0.5806(4) 0.5308(3) 0.0234(15) Uani 1 1 d . . . H9 H 0.4278 0.5233 0.5411 0.028 Uiso 1 1 calc R . . C10 C 0.4534(5) 0.6077(4) 0.5740(4) 0.0250(15) Uani 1 1 d . . . H10 H 0.4727 0.5698 0.6141 0.030 Uiso 1 1 calc R . . C11 C 0.4247(5) 0.7436(4) 0.4938(3) 0.0184(14) Uani 1 1 d . . . C12 C 0.4519(5) 0.6906(4) 0.5575(4) 0.0254(15) Uani 1 1 d . . . C13 C 0.4749(6) 0.7461(4) 0.5830(4) 0.0285(16) Uani 1 1 d . . . H13 H 0.4949 0.7314 0.6244 0.034 Uiso 1 1 calc R . . C14 C 0.4626(5) 0.8248(4) 0.5365(3) 0.0229(15) Uani 1 1 d . . . H14 H 0.4734 0.8732 0.5414 0.028 Uiso 1 1 calc R . . C15 C 0.7075(5) 0.9581(5) 0.3548(4) 0.0271(16) Uani 1 1 d . . . H15 H 0.7620 0.9188 0.3554 0.033 Uiso 1 1 calc R . . C16 C 0.7300(6) 1.0425(5) 0.3236(4) 0.0339(18) Uani 1 1 d . . . H16 H 0.7981 1.0582 0.3037 0.041 Uiso 1 1 calc R . . C17 C 0.6544(5) 1.1013(5) 0.3219(4) 0.0279(16) Uani 1 1 d . . . H17 H 0.6686 1.1580 0.3026 0.033 Uiso 1 1 calc R . . C18 C 0.5408(5) 0.9892(4) 0.3814(3) 0.0189(14) Uani 1 1 d . . . C19 C 0.5565(5) 1.0757(4) 0.3493(3) 0.0201(14) Uani 1 1 d . . . C20 C 0.4568(5) 1.1144(4) 0.3554(3) 0.0214(15) Uani 1 1 d . . . H20 H 0.4410 1.1718 0.3398 0.026 Uiso 1 1 calc R . . C21 C 0.3912(5) 1.0541(4) 0.3872(3) 0.0198(14) Uani 1 1 d . . . H21 H 0.3204 1.0632 0.3962 0.024 Uiso 1 1 calc R . . C22 C 0.2457(5) 0.9734(4) 0.2454(4) 0.0213(14) Uani 1 1 d . . . H22 H 0.2565 1.0194 0.1984 0.026 Uiso 1 1 calc R . . C23 C 0.2101(5) 1.0125(4) 0.3012(3) 0.0206(14) Uani 1 1 d . . . H23A H 0.2007 0.9683 0.3484 0.025 Uiso 1 1 calc R . . H23B H 0.2630 1.0482 0.2942 0.025 Uiso 1 1 calc R . . C24 C 0.1128(5) 1.0626(4) 0.2979(4) 0.0299(17) Uani 1 1 d . . . H24A H 0.1230 1.1099 0.2525 0.036 Uiso 1 1 calc R . . H24B H 0.0914 1.0842 0.3358 0.036 Uiso 1 1 calc R . . C25 C 0.0306(5) 1.0083(5) 0.3062(5) 0.0369(19) Uani 1 1 d . . . H25A H -0.0323 1.0419 0.3027 0.044 Uiso 1 1 calc R . . H25B H 0.0171 0.9637 0.3532 0.044 Uiso 1 1 calc R . . C26 C 0.0617(6) 0.9706(5) 0.2499(5) 0.039(2) Uani 1 1 d . . . H26A H 0.0687 1.0148 0.2030 0.047 Uiso 1 1 calc R . . H26B H 0.0089 0.9339 0.2583 0.047 Uiso 1 1 calc R . . C27 C 0.1638(5) 0.9205(4) 0.2521(4) 0.0250(15) Uani 1 1 d . . . H27A H 0.1542 0.8722 0.2968 0.030 Uiso 1 1 calc R . . H27B H 0.1857 0.9004 0.2134 0.030 Uiso 1 1 calc R . . C28 C 0.4593(5) 0.9977(4) 0.2171(3) 0.0191(14) Uani 1 1 d . . . H28 H 0.4653 1.0007 0.2607 0.023 Uiso 1 1 calc R . . C29 C 0.4322(5) 1.0859(4) 0.1721(3) 0.0232(15) Uani 1 1 d . . . H29A H 0.4346 1.0887 0.1252 0.028 Uiso 1 1 calc R . . H29B H 0.3629 1.1014 0.1943 0.028 Uiso 1 1 calc R . . C30 C 0.5061(6) 1.1464(4) 0.1643(4) 0.0266(16) Uani 1 1 d . . . H30A H 0.4878 1.2027 0.1351 0.032 Uiso 1 1 calc R . . H30B H 0.5006 1.1456 0.2111 0.032 Uiso 1 1 calc R . . C31 C 0.6143(5) 1.1249(4) 0.1309(4) 0.0249(15) Uani 1 1 d . . . H31A H 0.6601 1.1618 0.1309 0.030 Uiso 1 1 calc R . . H31B H 0.6223 1.1333 0.0817 0.030 Uiso 1 1 calc R . . C32 C 0.6424(5) 1.0353(4) 0.1712(4) 0.0261(15) Uani 1 1 d . . . H32A H 0.6439 1.0287 0.2183 0.031 Uiso 1 1 calc R . . H32B H 0.7105 1.0210 0.1460 0.031 Uiso 1 1 calc R . . C33 C 0.5664(5) 0.9768(4) 0.1785(4) 0.0245(15) Uani 1 1 d . . . H33A H 0.5858 0.9195 0.2048 0.029 Uiso 1 1 calc R . . H33B H 0.5675 0.9813 0.1314 0.029 Uiso 1 1 calc R . . C34 C 0.3868(5) 0.8765(4) 0.1773(3) 0.0221(14) Uani 1 1 d . . . H34 H 0.3287 0.8409 0.1925 0.027 Uiso 1 1 calc R . . C35 C 0.3838(6) 0.9434(4) 0.1045(3) 0.0269(16) Uani 1 1 d . . . H35A H 0.3227 0.9793 0.1099 0.032 Uiso 1 1 calc R . . H35B H 0.4432 0.9779 0.0846 0.032 Uiso 1 1 calc R . . C36 C 0.3834(7) 0.9024(5) 0.0545(4) 0.0363(19) Uani 1 1 d . . . H36A H 0.3220 0.8705 0.0732 0.044 Uiso 1 1 calc R . . H36B H 0.3824 0.9453 0.0082 0.044 Uiso 1 1 calc R . . C37 C 0.4759(7) 0.8456(5) 0.0460(4) 0.0362(19) Uani 1 1 d . . . H37A H 0.5371 0.8784 0.0239 0.043 Uiso 1 1 calc R . . H37B H 0.4729 0.8189 0.0147 0.043 Uiso 1 1 calc R . . C38 C 0.4822(6) 0.7794(4) 0.1172(3) 0.0298(17) Uani 1 1 d . . . H38A H 0.5441 0.7447 0.1104 0.036 Uiso 1 1 calc R . . H38B H 0.4238 0.7437 0.1376 0.036 Uiso 1 1 calc R . . C39 C 0.4831(5) 0.8199(4) 0.1682(3) 0.0243(15) Uani 1 1 d . . . H39A H 0.5438 0.8528 0.1494 0.029 Uiso 1 1 calc R . . H39B H 0.4851 0.7768 0.2143 0.029 Uiso 1 1 calc R . . C40 C 0.5157(5) 0.8103(4) 0.3218(3) 0.0203(14) Uani 1 1 d . . . H40 H 0.5427 0.8635 0.2998 0.024 Uiso 1 1 calc R . . C41 C 0.5917(5) 0.7453(4) 0.3215(3) 0.0200(14) Uani 1 1 d . . . C42 C 0.6903(6) 0.7596(5) 0.3152(4) 0.0304(17) Uani 1 1 d . . . H42 H 0.7055 0.8123 0.3099 0.036 Uiso 1 1 calc R . . C43 C 0.7671(6) 0.6990(5) 0.3166(4) 0.0376(19) Uani 1 1 d . . . H43 H 0.8332 0.7104 0.3126 0.045 Uiso 1 1 calc R . . C44 C 0.7454(6) 0.6215(5) 0.3240(4) 0.040(2) Uani 1 1 d . . . H44 H 0.7964 0.5791 0.3265 0.047 Uiso 1 1 calc R . . C45 C 0.6489(6) 0.6063(5) 0.3275(4) 0.0356(19) Uani 1 1 d . . . H45 H 0.6353 0.5542 0.3306 0.043 Uiso 1 1 calc R . . C46 C 0.5720(6) 0.6667(4) 0.3267(3) 0.0256(15) Uani 1 1 d . . . H46 H 0.5065 0.6553 0.3296 0.031 Uiso 1 1 calc R . . C47 C 0.2473(5) 0.2340(4) 0.4245(4) 0.0226(15) Uani 1 1 d . . . H47 H 0.2374 0.1950 0.4077 0.027 Uiso 1 1 calc R . . C48 C 0.2688(6) 0.2053(4) 0.4882(4) 0.0331(18) Uani 1 1 d . . . H48 H 0.2722 0.1479 0.5142 0.040 Uiso 1 1 calc R . . C49 C 0.2851(6) 0.2590(4) 0.5142(4) 0.0313(17) Uani 1 1 d . . . H49 H 0.3019 0.2394 0.5573 0.038 Uiso 1 1 calc R . . C50 C 0.2549(5) 0.3666(4) 0.4120(4) 0.0238(15) Uani 1 1 d . . . C51 C 0.2765(5) 0.3425(4) 0.4764(4) 0.0250(15) Uani 1 1 d . . . C52 C 0.2868(6) 0.4169(4) 0.4833(4) 0.0304(17) Uani 1 1 d . . . H52 H 0.3023 0.4217 0.5210 0.036 Uiso 1 1 calc R . . C53 C 0.2700(5) 0.4800(4) 0.4251(4) 0.0258(16) Uani 1 1 d . . . H53 H 0.2726 0.5365 0.4161 0.031 Uiso 1 1 calc R . . C54 C 0.4428(6) 0.3193(4) 0.2259(3) 0.0244(15) Uani 1 1 d . . . H54 H 0.4174 0.2722 0.2273 0.029 Uiso 1 1 calc R . . C55 C 0.5442(6) 0.3269(5) 0.2042(4) 0.0333(18) Uani 1 1 d . . . H55 H 0.5865 0.2859 0.1904 0.040 Uiso 1 1 calc R . . C56 C 0.5876(6) 0.3939(5) 0.2018(4) 0.0329(18) Uani 1 1 d . . . H56 H 0.6584 0.3988 0.1869 0.039 Uiso 1 1 calc R . . C57 C 0.4196(6) 0.4401(4) 0.2435(4) 0.0265(16) Uani 1 1 d . . . C58 C 0.5238(6) 0.4526(5) 0.2218(4) 0.0309(17) Uani 1 1 d . . . C59 C 0.5308(6) 0.5276(5) 0.2287(4) 0.0334(18) Uani 1 1 d . . . H59 H 0.5911 0.5534 0.2187 0.040 Uiso 1 1 calc R . . C60 C 0.4355(5) 0.5556(4) 0.2522(4) 0.0254(15) Uani 1 1 d . . . H60 H 0.4195 0.6043 0.2619 0.031 Uiso 1 1 calc R . . C61 C -0.0058(6) 0.6063(5) 0.4256(4) 0.0383(19) Uani 1 1 d . . . H61 H -0.0425 0.5778 0.4728 0.046 Uiso 1 1 calc R . . C62 C -0.0374(6) 0.6870(5) 0.3921(5) 0.0362(19) Uani 1 1 d . . . H62 H -0.0937 0.7114 0.4162 0.043 Uiso 1 1 calc R . . C63 C 0.0143(6) 0.7314(5) 0.3232(5) 0.0358(19) Uani 1 1 d . . . H63 H -0.0059 0.7865 0.2994 0.043 Uiso 1 1 calc R . . C64 C 0.1209(6) 0.6099(4) 0.3309(4) 0.0276(16) Uani 1 1 d . . . C65 C 0.0957(5) 0.6937(4) 0.2902(4) 0.0278(16) Uani 1 1 d . . . C66 C 0.1671(6) 0.7155(5) 0.2231(4) 0.0355(18) Uani 1 1 d . . . H66 H 0.1696 0.7664 0.1845 0.043 Uiso 1 1 calc R . . C67 C 0.2323(6) 0.6479(4) 0.2252(4) 0.0298(17) Uani 1 1 d . . . H67 H 0.2883 0.6459 0.1872 0.036 Uiso 1 1 calc R . . C68 C 0.0722(6) 0.4886(4) 0.1602(4) 0.0342(18) Uani 1 1 d . . . H68 H 0.0855 0.5262 0.1097 0.041 Uiso 1 1 calc R . . C69 C 0.0377(6) 0.5456(4) 0.2002(4) 0.0359(19) Uani 1 1 d . . . H69A H 0.0944 0.5789 0.1912 0.043 Uiso 1 1 calc R . . H69B H 0.0154 0.5127 0.2511 0.043 Uiso 1 1 calc R . . C70 C -0.0496(7) 0.6026(5) 0.1767(5) 0.050(2) Uani 1 1 d . . . H70A H -0.0250 0.6393 0.1269 0.060 Uiso 1 1 calc R . . H70B H -0.0743 0.6373 0.2048 0.060 Uiso 1 1 calc R . . C71 C -0.1367(8) 0.5528(6) 0.1857(6) 0.063(3) Uani 1 1 d . . . H71A H -0.1678 0.5222 0.2362 0.075 Uiso 1 1 calc R . . H71B H -0.1887 0.5907 0.1659 0.075 Uiso 1 1 calc R . . C72 C -0.0993(7) 0.4935(6) 0.1494(6) 0.057(3) Uani 1 1 d . . . H72A H -0.0771 0.5248 0.0981 0.068 Uiso 1 1 calc R . . H72B H -0.1554 0.4592 0.1591 0.068 Uiso 1 1 calc R . . C73 C -0.0119(7) 0.4375(6) 0.1727(5) 0.048(2) Uani 1 1 d . . . H73A H -0.0350 0.4025 0.2231 0.057 Uiso 1 1 calc R . . H73B H 0.0119 0.4011 0.1461 0.057 Uiso 1 1 calc R . . C74 C 0.2123(6) 0.3754(5) 0.1135(4) 0.0341(18) Uani 1 1 d . . . H74 H 0.1577 0.3347 0.1393 0.041 Uiso 1 1 calc R . . C75 C 0.1960(8) 0.4220(6) 0.0407(5) 0.057(3) Uani 1 1 d . . . H75A H 0.2538 0.4570 0.0091 0.068 Uiso 1 1 calc R . . H75B H 0.1344 0.4577 0.0440 0.068 Uiso 1 1 calc R . . C76 C 0.1851(10) 0.3574(8) 0.0102(6) 0.089(5) Uani 1 1 d . . . H76A H 0.1277 0.3220 0.0420 0.107 Uiso 1 1 calc R . . H76B H 0.1722 0.3866 -0.0362 0.107 Uiso 1 1 calc R . . C77 C 0.2808(9) 0.3053(6) 0.0032(5) 0.071(4) Uani 1 1 d . . . H77A H 0.3380 0.3407 -0.0293 0.085 Uiso 1 1 calc R . . H77B H 0.2751 0.2653 -0.0163 0.085 Uiso 1 1 calc R . . C78 C 0.2996(7) 0.2593(5) 0.0758(4) 0.040(2) Uani 1 1 d . . . H78A H 0.3619 0.2245 0.0716 0.048 Uiso 1 1 calc R . . H78B H 0.2430 0.2232 0.1080 0.048 Uiso 1 1 calc R . . C79 C 0.3099(6) 0.3231(5) 0.1065(4) 0.0356(18) Uani 1 1 d . . . H79A H 0.3226 0.2937 0.1529 0.043 Uiso 1 1 calc R . . H79B H 0.3672 0.3587 0.0749 0.043 Uiso 1 1 calc R . . C80 C 0.2805(6) 0.5253(4) 0.1168(4) 0.0336(18) Uani 1 1 d . . . H80 H 0.2846 0.5459 0.1522 0.040 Uiso 1 1 calc R . . C81 C 0.2464(7) 0.6010(5) 0.0604(5) 0.048(2) Uani 1 1 d . . . H81A H 0.2451 0.5859 0.0216 0.057 Uiso 1 1 calc R . . H81B H 0.1772 0.6185 0.0810 0.057 Uiso 1 1 calc R . . C82 C 0.3163(7) 0.6726(5) 0.0314(5) 0.051(3) Uani 1 1 d . . . H82A H 0.3080 0.6940 0.0684 0.061 Uiso 1 1 calc R . . H82B H 0.2964 0.7174 -0.0082 0.061 Uiso 1 1 calc R . . C83 C 0.4287(7) 0.6479(4) 0.0059(4) 0.041(2) Uani 1 1 d . . . H83A H 0.4398 0.6368 -0.0369 0.049 Uiso 1 1 calc R . . H83B H 0.4709 0.6942 -0.0063 0.049 Uiso 1 1 calc R . . C84 C 0.4609(6) 0.5724(5) 0.0613(4) 0.0361(19) Uani 1 1 d . . . H84A H 0.4583 0.5852 0.1020 0.043 Uiso 1 1 calc R . . H84B H 0.5309 0.5555 0.0420 0.043 Uiso 1 1 calc R . . C85 C 0.3897(6) 0.5015(4) 0.0848(4) 0.0325(18) Uani 1 1 d . . . H85A H 0.3933 0.4885 0.0440 0.039 Uiso 1 1 calc R . . H85B H 0.4120 0.4518 0.1199 0.039 Uiso 1 1 calc R . . C86 C 0.0184(6) 0.4064(4) 0.3785(4) 0.0332(18) Uani 1 1 d . . . H86 H 0.0645 0.4356 0.3837 0.040 Uiso 1 1 calc R . . C87 C -0.0821(7) 0.4130(6) 0.4111(5) 0.049(2) Uani 1 1 d . . . H87 H -0.1030 0.4456 0.4387 0.058 Uiso 1 1 calc R . . C88 C -0.1567(7) 0.3716(5) 0.4047(4) 0.044(2) Uani 1 1 d . . . H88 H -0.2270 0.3767 0.4247 0.053 Uiso 1 1 calc R . . C89 C -0.0114(7) 0.3172(5) 0.3367(4) 0.040(2) Uani 1 1 d . . . C90 C -0.1137(6) 0.3241(5) 0.3662(4) 0.040(2) Uani 1 1 d . . . C91 C -0.1625(7) 0.2688(6) 0.3500(5) 0.055(3) Uani 1 1 d . . . H91 H -0.2324 0.2603 0.3626 0.066 Uiso 1 1 calc R . . C92 C -0.0861(7) 0.2334(6) 0.3134(5) 0.054(3) Uani 1 1 d . . . H92 H -0.0942 0.1944 0.2961 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0239(3) 0.0130(2) 0.0139(3) -0.0069(2) -0.0017(2) -0.0019(2) Ru2 0.0271(3) 0.0135(3) 0.0247(3) -0.0069(2) -0.0072(2) -0.0008(2) P1 0.0223(9) 0.0141(8) 0.0169(8) -0.0080(7) -0.0040(7) 0.0005(7) P2 0.0392(12) 0.0180(8) 0.0298(11) -0.0082(8) -0.0128(9) 0.0013(8) Cl1 0.0315(9) 0.0189(8) 0.0211(8) -0.0112(7) -0.0024(7) -0.0056(7) Cl2 0.0425(11) 0.0187(8) 0.0436(11) -0.0155(8) -0.0184(9) 0.0014(8) B1 0.030(4) 0.014(3) 0.015(4) -0.005(3) -0.003(3) -0.007(3) B2 0.027(4) 0.019(4) 0.021(4) -0.012(3) -0.001(3) 0.003(3) N1 0.019(3) 0.016(3) 0.019(3) -0.006(2) 0.000(2) -0.004(2) N2 0.025(3) 0.021(3) 0.017(3) -0.010(2) 0.001(2) -0.006(2) N3 0.027(3) 0.017(3) 0.014(3) -0.006(2) -0.002(2) 0.001(2) N4 0.029(3) 0.015(3) 0.013(3) -0.005(2) -0.003(2) -0.004(2) N5 0.025(3) 0.020(3) 0.025(3) -0.010(2) -0.013(3) 0.005(2) N6 0.026(3) 0.011(2) 0.014(3) -0.005(2) -0.007(2) 0.001(2) N7 0.019(3) 0.019(3) 0.023(3) -0.012(2) -0.001(2) 0.001(2) N8 0.031(3) 0.011(3) 0.020(3) -0.005(2) -0.006(3) -0.001(2) N9 0.032(3) 0.018(3) 0.020(3) -0.006(2) -0.006(3) -0.001(2) N10 0.030(3) 0.018(3) 0.026(3) -0.016(2) -0.001(3) 0.000(2) N11 0.027(3) 0.033(3) 0.028(3) -0.018(3) -0.002(3) 0.000(3) N12 0.037(4) 0.016(3) 0.021(3) -0.010(2) -0.006(3) 0.000(2) N13 0.058(5) 0.021(3) 0.044(4) 0.002(3) -0.023(4) -0.011(3) N14 0.041(4) 0.047(4) 0.053(5) -0.023(4) -0.013(4) 0.006(4) C1 0.026(4) 0.024(3) 0.020(3) -0.009(3) 0.000(3) -0.006(3) C2 0.026(4) 0.038(4) 0.026(4) -0.010(3) -0.001(3) -0.008(3) C3 0.024(4) 0.033(4) 0.018(4) -0.011(3) 0.012(3) -0.011(3) C4 0.026(4) 0.022(3) 0.016(3) -0.007(3) 0.001(3) -0.003(3) C5 0.028(4) 0.036(4) 0.021(4) -0.017(3) 0.001(3) -0.004(3) C6 0.035(4) 0.043(5) 0.038(5) -0.031(4) 0.007(4) -0.011(4) C7 0.034(4) 0.030(4) 0.028(4) -0.020(3) -0.003(3) -0.004(3) C8 0.036(4) 0.018(3) 0.017(3) -0.007(3) -0.002(3) -0.002(3) C9 0.031(4) 0.014(3) 0.021(4) -0.005(3) -0.004(3) 0.000(3) C10 0.031(4) 0.017(3) 0.020(3) -0.002(3) -0.007(3) 0.004(3) C11 0.029(4) 0.014(3) 0.009(3) -0.004(2) 0.003(3) -0.007(3) C12 0.030(4) 0.021(3) 0.020(4) -0.006(3) -0.001(3) -0.006(3) C13 0.031(4) 0.028(4) 0.023(4) -0.007(3) -0.004(3) -0.006(3) C14 0.035(4) 0.016(3) 0.018(3) -0.008(3) -0.004(3) -0.005(3) C15 0.023(4) 0.034(4) 0.024(4) -0.010(3) -0.008(3) -0.001(3) C16 0.025(4) 0.047(5) 0.029(4) -0.011(4) -0.009(3) -0.007(3) C17 0.025(4) 0.031(4) 0.030(4) -0.012(3) -0.006(3) -0.008(3) C18 0.023(3) 0.021(3) 0.013(3) -0.008(3) -0.005(3) 0.002(3) C19 0.026(4) 0.018(3) 0.018(3) -0.006(3) -0.006(3) -0.004(3) C20 0.035(4) 0.013(3) 0.020(3) -0.010(3) -0.010(3) 0.003(3) C21 0.022(3) 0.018(3) 0.024(4) -0.011(3) -0.008(3) 0.000(3) C22 0.018(3) 0.022(3) 0.025(4) -0.012(3) -0.005(3) 0.005(3) C23 0.025(4) 0.025(3) 0.017(3) -0.013(3) -0.007(3) 0.001(3) C24 0.023(4) 0.025(4) 0.043(5) -0.020(3) -0.001(3) -0.003(3) C25 0.019(4) 0.045(5) 0.053(5) -0.029(4) -0.005(4) 0.004(3) C26 0.027(4) 0.036(4) 0.059(6) -0.021(4) -0.014(4) 0.000(3) C27 0.028(4) 0.028(4) 0.023(4) -0.013(3) -0.009(3) 0.001(3) C28 0.029(4) 0.016(3) 0.009(3) -0.003(2) -0.003(3) 0.000(3) C29 0.028(4) 0.020(3) 0.017(3) -0.006(3) 0.001(3) -0.006(3) C30 0.043(4) 0.015(3) 0.020(4) -0.006(3) -0.006(3) -0.006(3) C31 0.032(4) 0.022(3) 0.023(4) -0.009(3) -0.007(3) -0.007(3) C32 0.030(4) 0.020(3) 0.026(4) -0.007(3) -0.006(3) -0.004(3) C33 0.028(4) 0.018(3) 0.022(4) -0.005(3) 0.001(3) -0.007(3) C34 0.031(4) 0.018(3) 0.019(3) -0.009(3) -0.005(3) -0.004(3) C35 0.044(5) 0.021(3) 0.017(3) -0.007(3) -0.010(3) -0.001(3) C36 0.056(5) 0.036(4) 0.022(4) -0.016(3) -0.009(4) -0.006(4) C37 0.063(6) 0.032(4) 0.018(4) -0.012(3) -0.009(4) -0.010(4) C38 0.049(5) 0.019(3) 0.019(4) -0.009(3) 0.001(3) -0.010(3) C39 0.036(4) 0.022(3) 0.017(3) -0.012(3) -0.004(3) 0.000(3) C40 0.026(4) 0.021(3) 0.015(3) -0.009(3) -0.002(3) -0.003(3) C41 0.025(4) 0.020(3) 0.013(3) -0.004(3) -0.005(3) -0.003(3) C42 0.037(4) 0.035(4) 0.024(4) -0.017(3) -0.008(3) 0.000(3) C43 0.032(4) 0.038(4) 0.049(5) -0.023(4) -0.014(4) 0.008(4) C44 0.043(5) 0.049(5) 0.027(4) -0.019(4) -0.018(4) 0.022(4) C45 0.048(5) 0.023(4) 0.032(4) -0.013(3) -0.006(4) 0.006(3) C46 0.032(4) 0.022(3) 0.020(3) -0.007(3) -0.003(3) -0.003(3) C47 0.026(4) 0.011(3) 0.027(4) -0.007(3) -0.005(3) 0.003(3) C48 0.042(5) 0.021(4) 0.032(4) -0.005(3) -0.016(4) 0.007(3) C49 0.039(5) 0.027(4) 0.022(4) -0.005(3) -0.012(3) 0.008(3) C50 0.020(3) 0.024(3) 0.024(4) -0.012(3) 0.001(3) 0.002(3) C51 0.025(4) 0.026(4) 0.026(4) -0.012(3) -0.011(3) 0.009(3) C52 0.036(4) 0.027(4) 0.034(4) -0.016(3) -0.014(4) 0.005(3) C53 0.033(4) 0.024(4) 0.027(4) -0.015(3) -0.010(3) 0.001(3) C54 0.041(4) 0.015(3) 0.017(3) -0.007(3) -0.006(3) 0.000(3) C55 0.040(5) 0.030(4) 0.029(4) -0.017(3) -0.005(4) 0.009(3) C56 0.025(4) 0.040(4) 0.033(4) -0.018(4) -0.005(3) 0.006(3) C57 0.033(4) 0.022(3) 0.026(4) -0.013(3) -0.006(3) 0.003(3) C58 0.028(4) 0.032(4) 0.033(4) -0.017(3) -0.002(3) -0.005(3) C59 0.035(4) 0.030(4) 0.036(4) -0.015(4) -0.004(4) -0.010(3) C60 0.033(4) 0.020(3) 0.022(4) -0.011(3) 0.001(3) -0.007(3) C61 0.030(4) 0.048(5) 0.040(5) -0.026(4) -0.001(4) 0.000(4) C62 0.022(4) 0.040(4) 0.061(6) -0.034(4) -0.012(4) 0.003(3) C63 0.036(5) 0.024(4) 0.059(6) -0.023(4) -0.021(4) 0.004(3) C64 0.031(4) 0.024(4) 0.036(4) -0.018(3) -0.013(3) 0.004(3) C65 0.029(4) 0.022(3) 0.038(4) -0.014(3) -0.015(3) 0.002(3) C66 0.047(5) 0.025(4) 0.036(5) -0.007(3) -0.019(4) -0.004(4) C67 0.037(4) 0.020(3) 0.036(4) -0.013(3) -0.009(4) -0.006(3) C68 0.045(5) 0.020(4) 0.041(5) -0.010(3) -0.019(4) 0.000(3) C69 0.049(5) 0.021(4) 0.037(5) -0.015(3) -0.006(4) 0.000(3) C70 0.052(6) 0.030(4) 0.064(6) -0.026(4) -0.006(5) 0.009(4) C71 0.062(7) 0.065(7) 0.070(7) -0.040(6) -0.029(6) 0.032(6) C72 0.051(6) 0.066(7) 0.068(7) -0.034(6) -0.035(5) 0.023(5) C73 0.052(6) 0.051(5) 0.048(5) -0.022(5) -0.028(5) 0.014(5) C74 0.051(5) 0.029(4) 0.033(4) -0.015(3) -0.024(4) 0.003(4) C75 0.090(8) 0.043(5) 0.038(5) -0.017(4) -0.034(5) 0.032(5) C76 0.139(12) 0.097(9) 0.069(8) -0.061(7) -0.076(8) 0.070(9) C77 0.129(10) 0.056(6) 0.042(6) -0.035(5) -0.042(6) 0.045(7) C78 0.065(6) 0.024(4) 0.038(5) -0.017(4) -0.023(4) 0.015(4) C79 0.039(5) 0.032(4) 0.036(4) -0.018(4) -0.006(4) 0.003(4) C80 0.055(5) 0.017(3) 0.031(4) -0.010(3) -0.017(4) 0.004(3) C81 0.066(6) 0.026(4) 0.039(5) -0.006(4) -0.010(5) 0.003(4) C82 0.076(7) 0.023(4) 0.035(5) -0.006(4) 0.001(5) 0.000(4) C83 0.071(6) 0.019(4) 0.023(4) -0.002(3) -0.004(4) -0.009(4) C84 0.047(5) 0.028(4) 0.027(4) -0.010(3) 0.001(4) -0.008(4) C85 0.050(5) 0.025(4) 0.024(4) -0.011(3) -0.012(4) 0.000(3) C86 0.029(4) 0.026(4) 0.027(4) 0.000(3) 0.002(3) -0.002(3) C87 0.040(5) 0.050(5) 0.034(5) -0.003(4) -0.001(4) 0.003(4) C88 0.036(5) 0.043(5) 0.030(5) 0.001(4) 0.000(4) -0.001(4) C89 0.046(5) 0.035(4) 0.038(5) -0.013(4) -0.011(4) -0.008(4) C90 0.033(5) 0.040(5) 0.041(5) -0.012(4) -0.013(4) 0.008(4) C91 0.044(6) 0.051(6) 0.074(7) -0.026(5) -0.017(5) -0.005(5) C92 0.048(6) 0.051(6) 0.072(7) -0.026(5) -0.020(5) -0.012(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C40 1.885(7) . ? Ru1 N3 2.157(5) . ? Ru1 N1 2.271(5) . ? Ru1 P1 2.3638(17) . ? Ru1 Cl1 2.3890(16) . ? Ru1 H100 1.86(7) . ? Ru2 N9 2.120(6) . ? Ru2 N7 2.145(6) . ? Ru2 N13 2.202(8) . ? Ru2 P2 2.368(2) . ? Ru2 Cl2 2.4383(16) . ? Ru2 H101 1.92(7) . ? P1 C22 1.855(6) . ? P1 C34 1.856(6) . ? P1 C28 1.873(7) . ? P2 C74 1.844(7) . ? P2 C68 1.870(8) . ? P2 C80 1.883(8) . ? B1 N4 1.507(9) . ? B1 N6 1.528(9) . ? B1 N2 1.532(9) . ? B1 H100 1.23(7) . ? B2 N8 1.492(10) . ? B2 N12 1.520(9) . ? B2 N10 1.553(10) . ? B2 H101 1.27(7) . ? N1 C1 1.343(9) . ? N1 C4 1.351(8) . ? N2 C7 1.377(8) . ? N2 C4 1.389(9) . ? N3 C8 1.343(8) . ? N3 C11 1.343(8) . ? N4 C11 1.374(8) . ? N4 C14 1.390(8) . ? N5 C15 1.332(9) . ? N5 C18 1.346(8) . ? N6 C18 1.386(8) . ? N6 C21 1.392(8) . ? N7 C50 1.350(8) . ? N7 C47 1.356(8) . ? N8 C50 1.369(8) . ? N8 C53 1.402(8) . ? N9 C54 1.343(8) . ? N9 C57 1.388(9) . ? N10 C57 1.365(8) . ? N10 C60 1.399(9) . ? N11 C61 1.334(9) . ? N11 C64 1.335(9) . ? N12 C67 1.384(9) . ? N12 C64 1.390(9) . ? N13 C89 1.301(10) . ? N13 C86 1.400(10) . ? N14 C89 1.375(10) . ? N14 C92 1.391(11) . ? N14 H14A 0.8800 . ? C1 C2 1.381(10) . ? C1 H1 0.9500 . ? C2 C3 1.386(10) . ? C2 H2 0.9500 . ? C3 C5 1.381(10) . ? C3 H3 0.9500 . ? C4 C5 1.402(9) . ? C5 C6 1.425(10) . ? C6 C7 1.396(10) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.387(9) . ? C8 H8 0.9500 . ? C9 C10 1.384(9) . ? C9 H9 0.9500 . ? C10 C12 1.370(9) . ? C10 H10 0.9500 . ? C11 C12 1.454(9) . ? C12 C13 1.433(10) . ? C13 C14 1.379(9) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.418(11) . ? C15 H15 0.9500 . ? C16 C17 1.366(10) . ? C16 H16 0.9500 . ? C17 C19 1.382(9) . ? C17 H17 0.9500 . ? C18 C19 1.432(9) . ? C19 C20 1.449(9) . ? C20 C21 1.338(9) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C27 1.535(9) . ? C22 C23 1.551(8) . ? C22 H22 1.0000 . ? C23 C24 1.513(9) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.543(10) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.544(10) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.566(10) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.541(9) . ? C28 C33 1.542(9) . ? C28 H28 1.0000 . ? C29 C30 1.539(9) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.523(10) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.535(9) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.536(9) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.558(9) . ? C34 C39 1.562(9) . ? C34 H34 1.0000 . ? C35 C36 1.537(9) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.524(11) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.539(10) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.556(8) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.444(9) . ? C40 H40 0.9500 . ? C41 C42 1.401(10) . ? C41 C46 1.424(9) . ? C42 C43 1.397(10) . ? C42 H42 0.9500 . ? C43 C44 1.397(11) . ? C43 H43 0.9500 . ? C44 C45 1.395(11) . ? C44 H44 0.9500 . ? C45 C46 1.396(10) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.383(10) . ? C47 H47 0.9500 . ? C48 C49 1.372(10) . ? C48 H48 0.9500 . ? C49 C51 1.385(10) . ? C49 H49 0.9500 . ? C50 C51 1.407(10) . ? C51 C52 1.428(10) . ? C52 C53 1.367(10) . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? C54 C55 1.360(10) . ? C54 H54 0.9500 . ? C55 C56 1.400(11) . ? C55 H55 0.9500 . ? C56 C58 1.383(10) . ? C56 H56 0.9500 . ? C57 C58 1.412(10) . ? C58 C59 1.426(10) . ? C59 C60 1.363(10) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.396(11) . ? C61 H61 0.9500 . ? C62 C63 1.390(12) . ? C62 H62 0.9500 . ? C63 C65 1.377(10) . ? C63 H63 0.9500 . ? C64 C65 1.447(10) . ? C65 C66 1.422(11) . ? C66 C67 1.387(10) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C73 1.496(12) . ? C68 C69 1.523(10) . ? C68 H68 1.0000 . ? C69 C70 1.540(11) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.540(14) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.503(12) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.533(11) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C79 1.531(10) . ? C74 C75 1.535(11) . ? C74 H74 1.0000 . ? C75 C76 1.591(13) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.508(14) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.544(11) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.577(10) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C85 1.539(11) . ? C80 C81 1.541(10) . ? C80 H80 1.0000 . ? C81 C82 1.531(12) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.553(12) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.516(11) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.552(11) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 C87 1.374(11) . ? C86 H86 0.9500 . ? C87 C88 1.444(13) . ? C87 H87 0.9500 . ? C88 C90 1.369(11) . ? C88 H88 0.9500 . ? C89 C90 1.383(11) . ? C90 C91 1.488(12) . ? C91 C92 1.354(13) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? 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 C40 Ru1 N3 86.5(2) . . ? C40 Ru1 N1 162.8(2) . . ? N3 Ru1 N1 82.5(2) . . ? C40 Ru1 P1 88.2(2) . . ? N3 Ru1 P1 174.74(16) . . ? N1 Ru1 P1 102.56(14) . . ? C40 Ru1 Cl1 104.30(19) . . ? N3 Ru1 Cl1 90.46(15) . . ? N1 Ru1 Cl1 89.05(14) . . ? P1 Ru1 Cl1 91.16(6) . . ? C40 Ru1 H100 66(2) . . ? N3 Ru1 H100 79(2) . . ? N1 Ru1 H100 98(2) . . ? P1 Ru1 H100 99(2) . . ? Cl1 Ru1 H100 166(2) . . ? N9 Ru2 N7 85.3(2) . . ? N9 Ru2 N13 170.1(2) . . ? N7 Ru2 N13 85.4(2) . . ? N9 Ru2 P2 93.35(16) . . ? N7 Ru2 P2 175.43(15) . . ? N13 Ru2 P2 95.68(18) . . ? N9 Ru2 Cl2 89.92(15) . . ? N7 Ru2 Cl2 88.74(14) . . ? N13 Ru2 Cl2 93.27(17) . . ? P2 Ru2 Cl2 95.63(6) . . ? N9 Ru2 H101 95(2) . . ? N7 Ru2 H101 94(2) . . ? N13 Ru2 H101 82(2) . . ? P2 Ru2 H101 82(2) . . ? Cl2 Ru2 H101 175(2) . . ? C22 P1 C34 101.2(3) . . ? C22 P1 C28 103.6(3) . . ? C34 P1 C28 109.1(3) . . ? C22 P1 Ru1 116.0(2) . . ? C34 P1 Ru1 113.9(2) . . ? C28 P1 Ru1 112.1(2) . . ? C74 P2 C68 100.1(3) . . ? C74 P2 C80 107.8(4) . . ? C68 P2 C80 99.7(3) . . ? C74 P2 Ru2 119.0(2) . . ? C68 P2 Ru2 118.0(3) . . ? C80 P2 Ru2 110.2(2) . . ? N4 B1 N6 113.2(6) . . ? N4 B1 N2 111.6(5) . . ? N6 B1 N2 110.4(5) . . ? N4 B1 H100 85(3) . . ? N6 B1 H100 99(3) . . ? N2 B1 H100 135(3) . . ? N8 B2 N12 114.1(5) . . ? N8 B2 N10 109.3(6) . . ? N12 B2 N10 109.0(6) . . ? N8 B2 H101 117(3) . . ? N12 B2 H101 92(3) . . ? N10 B2 H101 114(3) . . ? C1 N1 C4 113.8(6) . . ? C1 N1 Ru1 129.0(4) . . ? C4 N1 Ru1 117.2(4) . . ? C7 N2 C4 105.9(6) . . ? C7 N2 B1 128.4(6) . . ? C4 N2 B1 124.9(5) . . ? C8 N3 C11 115.0(6) . . ? C8 N3 Ru1 128.6(4) . . ? C11 N3 Ru1 115.7(4) . . ? C11 N4 C14 106.3(5) . . ? C11 N4 B1 124.4(5) . . ? C14 N4 B1 126.6(5) . . ? C15 N5 C18 115.0(6) . . ? C18 N6 C21 106.2(5) . . ? C18 N6 B1 127.8(5) . . ? C21 N6 B1 124.7(6) . . ? C50 N7 C47 115.1(6) . . ? C50 N7 Ru2 118.0(4) . . ? C47 N7 Ru2 126.7(4) . . ? C50 N8 C53 105.3(5) . . ? C50 N8 B2 125.2(5) . . ? C53 N8 B2 126.4(6) . . ? C54 N9 C57 114.2(6) . . ? C54 N9 Ru2 127.5(5) . . ? C57 N9 Ru2 118.2(4) . . ? C57 N10 C60 105.1(6) . . ? C57 N10 B2 124.3(6) . . ? C60 N10 B2 126.7(5) . . ? C61 N11 C64 114.1(7) . . ? C67 N12 C64 107.3(6) . . ? C67 N12 B2 124.1(6) . . ? C64 N12 B2 128.0(6) . . ? C89 N13 C86 114.4(8) . . ? C89 N13 Ru2 129.3(6) . . ? C86 N13 Ru2 116.2(5) . . ? C89 N14 C92 108.5(8) . . ? C89 N14 H14A 125.8 . . ? C92 N14 H14A 125.8 . . ? N1 C1 C2 124.3(6) . . ? N1 C1 H1 117.8 . . ? C2 C1 H1 117.8 . . ? C1 C2 C3 120.4(7) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C5 C3 C2 117.6(6) . . ? C5 C3 H3 121.2 . . ? C2 C3 H3 121.2 . . ? N1 C4 N2 123.5(6) . . ? N1 C4 C5 126.2(7) . . ? N2 C4 C5 110.3(6) . . ? C3 C5 C4 117.5(6) . . ? C3 C5 C6 135.9(7) . . ? C4 C5 C6 106.6(6) . . ? C7 C6 C5 105.9(6) . . ? C7 C6 H6 127.0 . . ? C5 C6 H6 127.0 . . ? N2 C7 C6 111.4(6) . . ? N2 C7 H7 124.3 . . ? C6 C7 H7 124.3 . . ? N3 C8 C9 123.7(6) . . ? N3 C8 H8 118.2 . . ? C9 C8 H8 118.2 . . ? C10 C9 C8 121.0(6) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C12 C10 C9 118.4(6) . . ? C12 C10 H10 120.8 . . ? C9 C10 H10 120.8 . . ? N3 C11 N4 124.6(6) . . ? N3 C11 C12 125.2(6) . . ? N4 C11 C12 110.2(5) . . ? C10 C12 C13 138.8(7) . . ? C10 C12 C11 116.6(6) . . ? C13 C12 C11 104.5(6) . . ? C14 C13 C12 107.4(6) . . ? C14 C13 H13 126.3 . . ? C12 C13 H13 126.3 . . ? C13 C14 N4 111.5(6) . . ? C13 C14 H14 124.2 . . ? N4 C14 H14 124.2 . . ? N5 C15 C16 123.9(7) . . ? N5 C15 H15 118.0 . . ? C16 C15 H15 118.0 . . ? C17 C16 C15 120.3(7) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C19 117.8(7) . . ? C16 C17 H17 121.1 . . ? C19 C17 H17 121.1 . . ? N5 C18 N6 126.0(6) . . ? N5 C18 C19 124.8(6) . . ? N6 C18 C19 109.0(5) . . ? C17 C19 C18 118.0(6) . . ? C17 C19 C20 136.6(6) . . ? C18 C19 C20 105.4(6) . . ? C21 C20 C19 107.0(6) . . ? C21 C20 H20 126.5 . . ? C19 C20 H20 126.5 . . ? C20 C21 N6 112.4(6) . . ? C20 C21 H21 123.8 . . ? N6 C21 H21 123.8 . . ? C27 C22 C23 110.8(5) . . ? C27 C22 P1 112.2(4) . . ? C23 C22 P1 112.1(4) . . ? C27 C22 H22 107.1 . . ? C23 C22 H22 107.1 . . ? P1 C22 H22 107.1 . . ? C24 C23 C22 112.6(5) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C23 C24 C25 109.6(6) . . ? C23 C24 H24A 109.7 . . ? C25 C24 H24A 109.7 . . ? C23 C24 H24B 109.7 . . ? C25 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C24 C25 C26 112.0(6) . . ? C24 C25 H25A 109.2 . . ? C26 C25 H25A 109.2 . . ? C24 C25 H25B 109.2 . . ? C26 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? C25 C26 C27 110.1(6) . . ? C25 C26 H26A 109.6 . . ? C27 C26 H26A 109.6 . . ? C25 C26 H26B 109.6 . . ? C27 C26 H26B 109.6 . . ? H26A C26 H26B 108.2 . . ? C22 C27 C26 111.3(6) . . ? C22 C27 H27A 109.4 . . ? C26 C27 H27A 109.4 . . ? C22 C27 H27B 109.4 . . ? C26 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C29 C28 C33 106.8(5) . . ? C29 C28 P1 118.4(5) . . ? C33 C28 P1 113.8(4) . . ? C29 C28 H28 105.6 . . ? C33 C28 H28 105.6 . . ? P1 C28 H28 105.6 . . ? C30 C29 C28 110.3(6) . . ? C30 C29 H29A 109.6 . . ? C28 C29 H29A 109.6 . . ? C30 C29 H29B 109.6 . . ? C28 C29 H29B 109.6 . . ? H29A C29 H29B 108.1 . . ? C31 C30 C29 111.8(5) . . ? C31 C30 H30A 109.3 . . ? C29 C30 H30A 109.3 . . ? C31 C30 H30B 109.3 . . ? C29 C30 H30B 109.3 . . ? H30A C30 H30B 107.9 . . ? C30 C31 C32 110.8(6) . . ? C30 C31 H31A 109.5 . . ? C32 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C32 C31 H31B 109.5 . . ? H31A C31 H31B 108.1 . . ? C31 C32 C33 110.8(6) . . ? C31 C32 H32A 109.5 . . ? C33 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C33 C32 H32B 109.5 . . ? H32A C32 H32B 108.1 . . ? C32 C33 C28 110.9(5) . . ? C32 C33 H33A 109.5 . . ? C28 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 108.0 . . ? C35 C34 C39 109.3(5) . . ? C35 C34 P1 115.2(4) . . ? C39 C34 P1 114.1(5) . . ? C35 C34 H34 105.8 . . ? C39 C34 H34 105.8 . . ? P1 C34 H34 105.8 . . ? C36 C35 C34 109.9(5) . . ? C36 C35 H35A 109.7 . . ? C34 C35 H35A 109.7 . . ? C36 C35 H35B 109.7 . . ? C34 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C35 111.0(6) . . ? C37 C36 H36A 109.4 . . ? C35 C36 H36A 109.4 . . ? C37 C36 H36B 109.4 . . ? C35 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? C36 C37 C38 111.2(6) . . ? C36 C37 H37A 109.4 . . ? C38 C37 H37A 109.4 . . ? C36 C37 H37B 109.4 . . ? C38 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? C37 C38 C39 110.4(5) . . ? C37 C38 H38A 109.6 . . ? C39 C38 H38A 109.6 . . ? C37 C38 H38B 109.6 . . ? C39 C38 H38B 109.6 . . ? H38A C38 H38B 108.1 . . ? C38 C39 C34 109.6(6) . . ? C38 C39 H39A 109.7 . . ? C34 C39 H39A 109.7 . . ? C38 C39 H39B 109.7 . . ? C34 C39 H39B 109.7 . . ? H39A C39 H39B 108.2 . . ? C41 C40 Ru1 133.6(5) . . ? C41 C40 H40 113.2 . . ? Ru1 C40 H40 113.2 . . ? C42 C41 C46 117.6(6) . . ? C42 C41 C40 119.0(6) . . ? C46 C41 C40 123.4(6) . . ? C43 C42 C41 122.3(7) . . ? C43 C42 H42 118.8 . . ? C41 C42 H42 118.8 . . ? C42 C43 C44 119.1(8) . . ? C42 C43 H43 120.4 . . ? C44 C43 H43 120.4 . . ? C45 C44 C43 119.9(7) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.9(7) . . ? C44 C45 H45 119.6 . . ? C46 C45 H45 119.6 . . ? C45 C46 C41 120.1(7) . . ? C45 C46 H46 119.9 . . ? C41 C46 H46 119.9 . . ? N7 C47 C48 123.0(6) . . ? N7 C47 H47 118.5 . . ? C48 C47 H47 118.5 . . ? C49 C48 C47 120.7(7) . . ? C49 C48 H48 119.6 . . ? C47 C48 H48 119.6 . . ? C48 C49 C51 118.6(7) . . ? C48 C49 H49 120.7 . . ? C51 C49 H49 120.7 . . ? N7 C50 N8 123.7(6) . . ? N7 C50 C51 125.4(6) . . ? N8 C50 C51 110.9(6) . . ? C49 C51 C50 117.1(6) . . ? C49 C51 C52 137.0(7) . . ? C50 C51 C52 105.8(6) . . ? C53 C52 C51 106.7(6) . . ? C53 C52 H52 126.7 . . ? C51 C52 H52 126.7 . . ? C52 C53 N8 111.3(6) . . ? C52 C53 H53 124.3 . . ? N8 C53 H53 124.3 . . ? N9 C54 C55 124.3(7) . . ? N9 C54 H54 117.8 . . ? C55 C54 H54 117.8 . . ? C54 C55 C56 121.3(6) . . ? C54 C55 H55 119.4 . . ? C56 C55 H55 119.4 . . ? C58 C56 C55 117.8(7) . . ? C58 C56 H56 121.1 . . ? C55 C56 H56 121.1 . . ? N10 C57 N9 123.0(7) . . ? N10 C57 C58 111.8(6) . . ? N9 C57 C58 125.1(6) . . ? C56 C58 C57 117.3(7) . . ? C56 C58 C59 138.4(8) . . ? C57 C58 C59 104.3(6) . . ? C60 C59 C58 107.9(7) . . ? C60 C59 H59 126.1 . . ? C58 C59 H59 126.1 . . ? C59 C60 N10 110.8(6) . . ? C59 C60 H60 124.6 . . ? N10 C60 H60 124.6 . . ? N11 C61 C62 125.4(8) . . ? N11 C61 H61 117.3 . . ? C62 C61 H61 117.3 . . ? C63 C62 C61 119.5(7) . . ? C63 C62 H62 120.3 . . ? C61 C62 H62 120.3 . . ? C65 C63 C62 118.3(7) . . ? C65 C63 H63 120.8 . . ? C62 C63 H63 120.8 . . ? N11 C64 N12 126.0(6) . . ? N11 C64 C65 126.0(6) . . ? N12 C64 C65 108.1(6) . . ? C63 C65 C66 136.5(7) . . ? C63 C65 C64 116.7(7) . . ? C66 C65 C64 106.7(6) . . ? C67 C66 C65 106.5(7) . . ? C67 C66 H66 126.8 . . ? C65 C66 H66 126.8 . . ? N12 C67 C66 111.4(7) . . ? N12 C67 H67 124.3 . . ? C66 C67 H67 124.3 . . ? C73 C68 C69 111.0(7) . . ? C73 C68 P2 117.6(5) . . ? C69 C68 P2 112.9(5) . . ? C73 C68 H68 104.6 . . ? C69 C68 H68 104.6 . . ? P2 C68 H68 104.6 . . ? C68 C69 C70 109.7(7) . . ? C68 C69 H69A 109.7 . . ? C70 C69 H69A 109.7 . . ? C68 C69 H69B 109.7 . . ? C70 C69 H69B 109.7 . . ? H69A C69 H69B 108.2 . . ? C69 C70 C71 111.2(7) . . ? C69 C70 H70A 109.4 . . ? C71 C70 H70A 109.4 . . ? C69 C70 H70B 109.4 . . ? C71 C70 H70B 109.4 . . ? H70A C70 H70B 108.0 . . ? C72 C71 C70 110.6(8) . . ? C72 C71 H71A 109.5 . . ? C70 C71 H71A 109.5 . . ? C72 C71 H71B 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 108.1 . . ? C71 C72 C73 112.6(8) . . ? C71 C72 H72A 109.1 . . ? C73 C72 H72A 109.1 . . ? C71 C72 H72B 109.1 . . ? C73 C72 H72B 109.1 . . ? H72A C72 H72B 107.8 . . ? C68 C73 C72 109.6(8) . . ? C68 C73 H73A 109.7 . . ? C72 C73 H73A 109.7 . . ? C68 C73 H73B 109.7 . . ? C72 C73 H73B 109.7 . . ? H73A C73 H73B 108.2 . . ? C79 C74 C75 108.8(7) . . ? C79 C74 P2 115.4(5) . . ? C75 C74 P2 117.0(5) . . ? C79 C74 H74 104.8 . . ? C75 C74 H74 104.8 . . ? P2 C74 H74 104.8 . . ? C74 C75 C76 109.0(7) . . ? C74 C75 H75A 109.9 . . ? C76 C75 H75A 109.9 . . ? C74 C75 H75B 109.9 . . ? C76 C75 H75B 109.9 . . ? H75A C75 H75B 108.3 . . ? C77 C76 C75 109.1(9) . . ? C77 C76 H76A 109.9 . . ? C75 C76 H76A 109.9 . . ? C77 C76 H76B 109.9 . . ? C75 C76 H76B 109.9 . . ? H76A C76 H76B 108.3 . . ? C76 C77 C78 109.4(8) . . ? C76 C77 H77A 109.8 . . ? C78 C77 H77A 109.8 . . ? C76 C77 H77B 109.8 . . ? C78 C77 H77B 109.8 . . ? H77A C77 H77B 108.2 . . ? C77 C78 C79 109.8(7) . . ? C77 C78 H78A 109.7 . . ? C79 C78 H78A 109.7 . . ? C77 C78 H78B 109.7 . . ? C79 C78 H78B 109.7 . . ? H78A C78 H78B 108.2 . . ? C74 C79 C78 108.8(7) . . ? C74 C79 H79A 109.9 . . ? C78 C79 H79A 109.9 . . ? C74 C79 H79B 109.9 . . ? C78 C79 H79B 109.9 . . ? H79A C79 H79B 108.3 . . ? C85 C80 C81 108.5(7) . . ? C85 C80 P2 113.7(5) . . ? C81 C80 P2 119.0(6) . . ? C85 C80 H80 104.8 . . ? C81 C80 H80 104.8 . . ? P2 C80 H80 104.8 . . ? C82 C81 C80 111.7(8) . . ? C82 C81 H81A 109.3 . . ? C80 C81 H81A 109.3 . . ? C82 C81 H81B 109.3 . . ? C80 C81 H81B 109.3 . . ? H81A C81 H81B 107.9 . . ? C81 C82 C83 112.9(7) . . ? C81 C82 H82A 109.0 . . ? C83 C82 H82A 109.0 . . ? C81 C82 H82B 109.0 . . ? C83 C82 H82B 109.0 . . ? H82A C82 H82B 107.8 . . ? C84 C83 C82 111.8(7) . . ? C84 C83 H83A 109.2 . . ? C82 C83 H83A 109.2 . . ? C84 C83 H83B 109.2 . . ? C82 C83 H83B 109.2 . . ? H83A C83 H83B 107.9 . . ? C83 C84 C85 109.5(7) . . ? C83 C84 H84A 109.8 . . ? C85 C84 H84A 109.8 . . ? C83 C84 H84B 109.8 . . ? C85 C84 H84B 109.8 . . ? H84A C84 H84B 108.2 . . ? C80 C85 C84 111.0(6) . . ? C80 C85 H85A 109.4 . . ? C84 C85 H85A 109.4 . . ? C80 C85 H85B 109.4 . . ? C84 C85 H85B 109.4 . . ? H85A C85 H85B 108.0 . . ? C87 C86 N13 122.8(8) . . ? C87 C86 H86 118.6 . . ? N13 C86 H86 118.6 . . ? C86 C87 C88 121.8(9) . . ? C86 C87 H87 119.1 . . ? C88 C87 H87 119.1 . . ? C90 C88 C87 111.7(8) . . ? C90 C88 H88 124.1 . . ? C87 C88 H88 124.1 . . ? N13 C89 N14 126.4(8) . . ? N13 C89 C90 124.8(8) . . ? N14 C89 C90 108.7(8) . . ? C88 C90 C89 124.0(8) . . ? C88 C90 C91 129.1(8) . . ? C89 C90 C91 106.8(7) . . ? C92 C91 C90 105.3(8) . . ? C92 C91 H91 127.4 . . ? C90 C91 H91 127.4 . . ? C91 C92 N14 110.7(8) . . ? C91 C92 H92 124.7 . . ? N14 C92 H92 124.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C40 Ru1 P1 C22 -165.0(3) . . . . ? N3 Ru1 P1 C22 -161.4(15) . . . . ? N1 Ru1 P1 C22 1.5(3) . . . . ? Cl1 Ru1 P1 C22 90.8(2) . . . . ? C40 Ru1 P1 C34 78.1(3) . . . . ? N3 Ru1 P1 C34 81.6(15) . . . . ? N1 Ru1 P1 C34 -115.4(3) . . . . ? Cl1 Ru1 P1 C34 -26.2(3) . . . . ? C40 Ru1 P1 C28 -46.3(3) . . . . ? N3 Ru1 P1 C28 -42.8(15) . . . . ? N1 Ru1 P1 C28 120.1(2) . . . . ? Cl1 Ru1 P1 C28 -150.6(2) . . . . ? N9 Ru2 P2 C74 82.3(4) . . . . ? N7 Ru2 P2 C74 155.1(19) . . . . ? N13 Ru2 P2 C74 -101.8(4) . . . . ? Cl2 Ru2 P2 C74 -8.0(3) . . . . ? N9 Ru2 P2 C68 -156.3(3) . . . . ? N7 Ru2 P2 C68 -83.5(19) . . . . ? N13 Ru2 P2 C68 19.6(3) . . . . ? Cl2 Ru2 P2 C68 113.5(3) . . . . ? N9 Ru2 P2 C80 -42.9(3) . . . . ? N7 Ru2 P2 C80 29.9(19) . . . . ? N13 Ru2 P2 C80 133.0(3) . . . . ? Cl2 Ru2 P2 C80 -133.2(3) . . . . ? C40 Ru1 N1 C1 -147.4(8) . . . . ? N3 Ru1 N1 C1 -96.5(6) . . . . ? P1 Ru1 N1 C1 85.0(6) . . . . ? Cl1 Ru1 N1 C1 -6.0(6) . . . . ? C40 Ru1 N1 C4 33.9(10) . . . . ? N3 Ru1 N1 C4 84.8(5) . . . . ? P1 Ru1 N1 C4 -93.7(5) . . . . ? Cl1 Ru1 N1 C4 175.4(5) . . . . ? N4 B1 N2 C7 83.3(8) . . . . ? N6 B1 N2 C7 -43.6(9) . . . . ? N4 B1 N2 C4 -84.9(8) . . . . ? N6 B1 N2 C4 148.3(6) . . . . ? C40 Ru1 N3 C8 -92.9(6) . . . . ? N1 Ru1 N3 C8 100.3(6) . . . . ? P1 Ru1 N3 C8 -96.5(16) . . . . ? Cl1 Ru1 N3 C8 11.4(6) . . . . ? C40 Ru1 N3 C11 77.1(5) . . . . ? N1 Ru1 N3 C11 -89.6(5) . . . . ? P1 Ru1 N3 C11 73.6(16) . . . . ? Cl1 Ru1 N3 C11 -178.6(4) . . . . ? N6 B1 N4 C11 -156.6(6) . . . . ? N2 B1 N4 C11 78.1(7) . . . . ? N6 B1 N4 C14 44.2(9) . . . . ? N2 B1 N4 C14 -81.1(8) . . . . ? N4 B1 N6 C18 44.9(8) . . . . ? N2 B1 N6 C18 170.8(5) . . . . ? N4 B1 N6 C21 -149.7(6) . . . . ? N2 B1 N6 C21 -23.7(8) . . . . ? N9 Ru2 N7 C50 80.3(5) . . . . ? N13 Ru2 N7 C50 -96.3(5) . . . . ? P2 Ru2 N7 C50 7(2) . . . . ? Cl2 Ru2 N7 C50 170.4(5) . . . . ? N9 Ru2 N7 C47 -94.8(5) . . . . ? N13 Ru2 N7 C47 88.6(6) . . . . ? P2 Ru2 N7 C47 -168.0(16) . . . . ? Cl2 Ru2 N7 C47 -4.8(5) . . . . ? N12 B2 N8 C50 157.8(6) . . . . ? N10 B2 N8 C50 -79.9(8) . . . . ? N12 B2 N8 C53 -44.8(10) . . . . ? N10 B2 N8 C53 77.5(8) . . . . ? N7 Ru2 N9 C54 94.6(6) . . . . ? N13 Ru2 N9 C54 114.6(13) . . . . ? P2 Ru2 N9 C54 -89.8(5) . . . . ? Cl2 Ru2 N9 C54 5.8(5) . . . . ? N7 Ru2 N9 C57 -82.0(5) . . . . ? N13 Ru2 N9 C57 -61.9(14) . . . . ? P2 Ru2 N9 C57 93.7(5) . . . . ? Cl2 Ru2 N9 C57 -170.7(5) . . . . ? N8 B2 N10 C57 76.6(8) . . . . ? N12 B2 N10 C57 -158.0(6) . . . . ? N8 B2 N10 C60 -77.6(8) . . . . ? N12 B2 N10 C60 47.7(9) . . . . ? N8 B2 N12 C67 154.1(7) . . . . ? N10 B2 N12 C67 31.7(9) . . . . ? N8 B2 N12 C64 -36.0(10) . . . . ? N10 B2 N12 C64 -158.5(6) . . . . ? N9 Ru2 N13 C89 -138.7(12) . . . . ? N7 Ru2 N13 C89 -118.7(7) . . . . ? P2 Ru2 N13 C89 65.8(7) . . . . ? Cl2 Ru2 N13 C89 -30.2(7) . . . . ? N9 Ru2 N13 C86 43.9(15) . . . . ? N7 Ru2 N13 C86 63.9(5) . . . . ? P2 Ru2 N13 C86 -111.6(5) . . . . ? Cl2 Ru2 N13 C86 152.4(5) . . . . ? C4 N1 C1 C2 2.7(10) . . . . ? Ru1 N1 C1 C2 -176.0(5) . . . . ? N1 C1 C2 C3 -1.1(11) . . . . ? C1 C2 C3 C5 0.3(11) . . . . ? C1 N1 C4 N2 178.3(6) . . . . ? Ru1 N1 C4 N2 -2.8(8) . . . . ? C1 N1 C4 C5 -3.9(10) . . . . ? Ru1 N1 C4 C5 175.0(6) . . . . ? C7 N2 C4 N1 -179.6(6) . . . . ? B1 N2 C4 N1 -9.2(10) . . . . ? C7 N2 C4 C5 2.3(8) . . . . ? B1 N2 C4 C5 172.7(6) . . . . ? C2 C3 C5 C4 -1.3(11) . . . . ? C2 C3 C5 C6 -177.4(9) . . . . ? N1 C4 C5 C3 3.3(11) . . . . ? N2 C4 C5 C3 -178.7(6) . . . . ? N1 C4 C5 C6 -179.5(7) . . . . ? N2 C4 C5 C6 -1.5(8) . . . . ? C3 C5 C6 C7 176.5(9) . . . . ? C4 C5 C6 C7 0.1(9) . . . . ? C4 N2 C7 C6 -2.3(8) . . . . ? B1 N2 C7 C6 -172.2(7) . . . . ? C5 C6 C7 N2 1.4(9) . . . . ? C11 N3 C8 C9 -0.6(10) . . . . ? Ru1 N3 C8 C9 169.5(5) . . . . ? N3 C8 C9 C10 2.5(11) . . . . ? C8 C9 C10 C12 -1.0(11) . . . . ? C8 N3 C11 N4 177.7(6) . . . . ? Ru1 N3 C11 N4 6.2(8) . . . . ? C8 N3 C11 C12 -2.8(9) . . . . ? Ru1 N3 C11 C12 -174.3(5) . . . . ? C14 N4 C11 N3 178.7(6) . . . . ? B1 N4 C11 N3 16.0(10) . . . . ? C14 N4 C11 C12 -0.9(7) . . . . ? B1 N4 C11 C12 -163.6(6) . . . . ? C9 C10 C12 C13 -177.9(8) . . . . ? C9 C10 C12 C11 -2.1(10) . . . . ? N3 C11 C12 C10 4.2(10) . . . . ? N4 C11 C12 C10 -176.2(6) . . . . ? N3 C11 C12 C13 -178.6(6) . . . . ? N4 C11 C12 C13 0.9(8) . . . . ? C10 C12 C13 C14 175.5(9) . . . . ? C11 C12 C13 C14 -0.6(8) . . . . ? C12 C13 C14 N4 0.1(8) . . . . ? C11 N4 C14 C13 0.5(8) . . . . ? B1 N4 C14 C13 162.7(6) . . . . ? C18 N5 C15 C16 -0.5(10) . . . . ? N5 C15 C16 C17 0.5(11) . . . . ? C15 C16 C17 C19 -2.2(11) . . . . ? C15 N5 C18 N6 177.7(6) . . . . ? C15 N5 C18 C19 2.2(9) . . . . ? C21 N6 C18 N5 -174.8(6) . . . . ? B1 N6 C18 N5 -7.2(10) . . . . ? C21 N6 C18 C19 1.3(7) . . . . ? B1 N6 C18 C19 168.9(6) . . . . ? C16 C17 C19 C18 3.7(10) . . . . ? C16 C17 C19 C20 -176.2(7) . . . . ? N5 C18 C19 C17 -4.0(10) . . . . ? N6 C18 C19 C17 179.9(6) . . . . ? N5 C18 C19 C20 176.0(6) . . . . ? N6 C18 C19 C20 -0.2(7) . . . . ? C17 C19 C20 C21 178.8(8) . . . . ? C18 C19 C20 C21 -1.1(7) . . . . ? C19 C20 C21 N6 2.0(7) . . . . ? C18 N6 C21 C20 -2.1(7) . . . . ? B1 N6 C21 C20 -170.1(6) . . . . ? C34 P1 C22 C27 53.7(5) . . . . ? C28 P1 C22 C27 166.7(5) . . . . ? Ru1 P1 C22 C27 -70.1(5) . . . . ? C34 P1 C22 C23 179.1(5) . . . . ? C28 P1 C22 C23 -67.8(5) . . . . ? Ru1 P1 C22 C23 55.4(5) . . . . ? C27 C22 C23 C24 -56.1(8) . . . . ? P1 C22 C23 C24 177.7(5) . . . . ? C22 C23 C24 C25 56.8(8) . . . . ? C23 C24 C25 C26 -57.4(9) . . . . ? C24 C25 C26 C27 56.2(9) . . . . ? C23 C22 C27 C26 54.0(8) . . . . ? P1 C22 C27 C26 -179.9(5) . . . . ? C25 C26 C27 C22 -54.5(8) . . . . ? C22 P1 C28 C29 -23.4(5) . . . . ? C34 P1 C28 C29 83.8(5) . . . . ? Ru1 P1 C28 C29 -149.1(4) . . . . ? C22 P1 C28 C33 -150.1(5) . . . . ? C34 P1 C28 C33 -42.9(5) . . . . ? Ru1 P1 C28 C33 84.2(5) . . . . ? C33 C28 C29 C30 -60.9(7) . . . . ? P1 C28 C29 C30 169.2(4) . . . . ? C28 C29 C30 C31 58.7(7) . . . . ? C29 C30 C31 C32 -53.9(7) . . . . ? C30 C31 C32 C33 53.6(7) . . . . ? C31 C32 C33 C28 -58.8(7) . . . . ? C29 C28 C33 C32 61.5(7) . . . . ? P1 C28 C33 C32 -165.9(5) . . . . ? C22 P1 C34 C35 55.3(6) . . . . ? C28 P1 C34 C35 -53.4(6) . . . . ? Ru1 P1 C34 C35 -179.4(4) . . . . ? C22 P1 C34 C39 -176.9(5) . . . . ? C28 P1 C34 C39 74.3(5) . . . . ? Ru1 P1 C34 C39 -51.7(5) . . . . ? C39 C34 C35 C36 59.0(8) . . . . ? P1 C34 C35 C36 -170.9(5) . . . . ? C34 C35 C36 C37 -58.4(8) . . . . ? C35 C36 C37 C38 57.5(9) . . . . ? C36 C37 C38 C39 -57.0(8) . . . . ? C37 C38 C39 C34 57.7(8) . . . . ? C35 C34 C39 C38 -58.7(7) . . . . ? P1 C34 C39 C38 170.6(5) . . . . ? N3 Ru1 C40 C41 48.3(6) . . . . ? N1 Ru1 C40 C41 98.6(9) . . . . ? P1 Ru1 C40 C41 -132.1(6) . . . . ? Cl1 Ru1 C40 C41 -41.3(6) . . . . ? Ru1 C40 C41 C42 -156.4(5) . . . . ? Ru1 C40 C41 C46 23.9(10) . . . . ? C46 C41 C42 C43 -2.3(10) . . . . ? C40 C41 C42 C43 178.0(7) . . . . ? C41 C42 C43 C44 0.4(12) . . . . ? C42 C43 C44 C45 2.1(12) . . . . ? C43 C44 C45 C46 -2.6(12) . . . . ? C44 C45 C46 C41 0.6(11) . . . . ? C42 C41 C46 C45 1.8(10) . . . . ? C40 C41 C46 C45 -178.6(6) . . . . ? C50 N7 C47 C48 0.0(10) . . . . ? Ru2 N7 C47 C48 175.3(5) . . . . ? N7 C47 C48 C49 -0.9(11) . . . . ? C47 C48 C49 C51 2.0(11) . . . . ? C47 N7 C50 N8 -178.6(6) . . . . ? Ru2 N7 C50 N8 5.6(8) . . . . ? C47 N7 C50 C51 -0.3(10) . . . . ? Ru2 N7 C50 C51 -176.1(5) . . . . ? C53 N8 C50 N7 -179.5(6) . . . . ? B2 N8 C50 N7 -18.1(11) . . . . ? C53 N8 C50 C51 2.0(8) . . . . ? B2 N8 C50 C51 163.3(6) . . . . ? C48 C49 C51 C50 -2.2(11) . . . . ? C48 C49 C51 C52 -179.7(8) . . . . ? N7 C50 C51 C49 1.5(10) . . . . ? N8 C50 C51 C49 180.0(6) . . . . ? N7 C50 C51 C52 179.7(6) . . . . ? N8 C50 C51 C52 -1.8(8) . . . . ? C49 C51 C52 C53 178.5(9) . . . . ? C50 C51 C52 C53 0.9(8) . . . . ? C51 C52 C53 N8 0.4(8) . . . . ? C50 N8 C53 C52 -1.5(8) . . . . ? B2 N8 C53 C52 -162.5(7) . . . . ? C57 N9 C54 C55 -1.7(10) . . . . ? Ru2 N9 C54 C55 -178.3(5) . . . . ? N9 C54 C55 C56 1.2(11) . . . . ? C54 C55 C56 C58 -0.4(11) . . . . ? C60 N10 C57 N9 179.7(6) . . . . ? B2 N10 C57 N9 20.8(11) . . . . ? C60 N10 C57 C58 -2.8(8) . . . . ? B2 N10 C57 C58 -161.7(6) . . . . ? C54 N9 C57 N10 178.8(6) . . . . ? Ru2 N9 C57 N10 -4.2(9) . . . . ? C54 N9 C57 C58 1.6(10) . . . . ? Ru2 N9 C57 C58 178.6(6) . . . . ? C55 C56 C58 C57 0.3(11) . . . . ? C55 C56 C58 C59 179.4(9) . . . . ? N10 C57 C58 C56 -178.4(7) . . . . ? N9 C57 C58 C56 -1.0(11) . . . . ? N10 C57 C58 C59 2.2(9) . . . . ? N9 C57 C58 C59 179.7(7) . . . . ? C56 C58 C59 C60 -179.8(9) . . . . ? C57 C58 C59 C60 -0.7(8) . . . . ? C58 C59 C60 N10 -1.1(9) . . . . ? C57 N10 C60 C59 2.4(8) . . . . ? B2 N10 C60 C59 160.6(7) . . . . ? C64 N11 C61 C62 1.2(11) . . . . ? N11 C61 C62 C63 -0.4(12) . . . . ? C61 C62 C63 C65 -0.1(11) . . . . ? C61 N11 C64 N12 178.2(7) . . . . ? C61 N11 C64 C65 -1.6(11) . . . . ? C67 N12 C64 N11 179.8(7) . . . . ? B2 N12 C64 N11 8.6(12) . . . . ? C67 N12 C64 C65 -0.3(8) . . . . ? B2 N12 C64 C65 -171.6(6) . . . . ? C62 C63 C65 C66 -179.7(8) . . . . ? C62 C63 C65 C64 -0.3(10) . . . . ? N11 C64 C65 C63 1.2(11) . . . . ? N12 C64 C65 C63 -178.7(6) . . . . ? N11 C64 C65 C66 -179.2(7) . . . . ? N12 C64 C65 C66 0.9(8) . . . . ? C63 C65 C66 C67 178.3(8) . . . . ? C64 C65 C66 C67 -1.1(8) . . . . ? C64 N12 C67 C66 -0.4(8) . . . . ? B2 N12 C67 C66 171.3(7) . . . . ? C65 C66 C67 N12 1.0(9) . . . . ? C74 P2 C68 C73 49.6(7) . . . . ? C80 P2 C68 C73 159.8(7) . . . . ? Ru2 P2 C68 C73 -81.1(7) . . . . ? C74 P2 C68 C69 -179.1(6) . . . . ? C80 P2 C68 C69 -68.9(6) . . . . ? Ru2 P2 C68 C69 50.2(6) . . . . ? C73 C68 C69 C70 -59.4(9) . . . . ? P2 C68 C69 C70 166.1(6) . . . . ? C68 C69 C70 C71 55.9(10) . . . . ? C69 C70 C71 C72 -53.5(11) . . . . ? C70 C71 C72 C73 54.2(12) . . . . ? C69 C68 C73 C72 59.1(9) . . . . ? P2 C68 C73 C72 -168.7(6) . . . . ? C71 C72 C73 C68 -57.1(12) . . . . ? C68 P2 C74 C79 179.0(6) . . . . ? C80 P2 C74 C79 75.3(7) . . . . ? Ru2 P2 C74 C79 -51.0(7) . . . . ? C68 P2 C74 C75 49.0(8) . . . . ? C80 P2 C74 C75 -54.6(8) . . . . ? Ru2 P2 C74 C75 179.1(6) . . . . ? C79 C74 C75 C76 61.7(10) . . . . ? P2 C74 C75 C76 -165.4(7) . . . . ? C74 C75 C76 C77 -61.5(12) . . . . ? C75 C76 C77 C78 60.1(13) . . . . ? C76 C77 C78 C79 -60.1(12) . . . . ? C75 C74 C79 C78 -61.1(9) . . . . ? P2 C74 C79 C78 165.1(6) . . . . ? C77 C78 C79 C74 60.1(10) . . . . ? C74 P2 C80 C85 -50.4(6) . . . . ? C68 P2 C80 C85 -154.4(5) . . . . ? Ru2 P2 C80 C85 81.0(5) . . . . ? C74 P2 C80 C81 79.3(6) . . . . ? C68 P2 C80 C81 -24.7(7) . . . . ? Ru2 P2 C80 C81 -149.4(5) . . . . ? C85 C80 C81 C82 -56.3(8) . . . . ? P2 C80 C81 C82 171.7(6) . . . . ? C80 C81 C82 C83 52.2(10) . . . . ? C81 C82 C83 C84 -51.5(10) . . . . ? C82 C83 C84 C85 54.5(8) . . . . ? C81 C80 C85 C84 61.0(8) . . . . ? P2 C80 C85 C84 -164.2(5) . . . . ? C83 C84 C85 C80 -60.8(8) . . . . ? C89 N13 C86 C87 -3.6(11) . . . . ? Ru2 N13 C86 C87 174.2(6) . . . . ? N13 C86 C87 C88 -1.1(12) . . . . ? C86 C87 C88 C90 3.0(12) . . . . ? C86 N13 C89 N14 -175.7(8) . . . . ? Ru2 N13 C89 N14 6.9(13) . . . . ? C86 N13 C89 C90 6.3(12) . . . . ? Ru2 N13 C89 C90 -171.1(6) . . . . ? C92 N14 C89 N13 -177.9(8) . . . . ? C92 N14 C89 C90 0.4(10) . . . . ? C87 C88 C90 C89 -0.5(12) . . . . ? C87 C88 C90 C91 176.9(9) . . . . ? N13 C89 C90 C88 -4.5(14) . . . . ? N14 C89 C90 C88 177.2(8) . . . . ? N13 C89 C90 C91 177.6(8) . . . . ? N14 C89 C90 C91 -0.7(10) . . . . ? C88 C90 C91 C92 -177.0(9) . . . . ? C89 C90 C91 C92 0.8(11) . . . . ? C90 C91 C92 N14 -0.6(11) . . . . ? C89 N14 C92 C91 0.1(11) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.201 _refine_diff_density_min -1.610 _refine_diff_density_rms 0.195 # Attachment '- Complexes 4_5_6.cif' data_jn107_Complex_4 _database_code_depnum_ccdc_archive 'CCDC 791420' #TrackingRef '- Complexes 4_5_6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H55 B Cl N6 P Ru' _chemical_formula_sum 'C46 H55 B Cl N6 P Ru' _chemical_formula_weight 870.26 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6383(13) _cell_length_b 12.9075(13) _cell_length_c 13.6888(15) _cell_angle_alpha 83.130(7) _cell_angle_beta 83.887(7) _cell_angle_gamma 81.991(7) _cell_volume 2186.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7683 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 27.99 _exptl_crystal_description block _exptl_crystal_colour 'dichroic - yellow and green' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.322 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 908 _exptl_absorpt_coefficient_mu 0.495 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5375 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 74065 _diffrn_reflns_av_R_equivalents 0.1098 _diffrn_reflns_av_sigmaI/netI 0.0870 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 30.90 _reflns_number_total 13505 _reflns_number_gt 9979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex II (Bruker-AXS, 2007)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2007)' _computing_data_reduction ; SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; 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 1 0.000 0.500 0.500 194.3 45.1 _platon_squeeze_details ; Most likely this is disordered pentane. ; _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^)+(0.0605P)^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 13505 _refine_ls_number_parameters 508 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0726 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1216 _refine_ls_wR_factor_gt 0.1116 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_restrained_S_all 0.945 _refine_ls_shift/su_max 0.001 _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 0.778597(14) 0.151076(15) 0.219263(14) 0.01614(6) Uani 1 1 d . . . Cl1 Cl 0.95047(4) 0.04489(5) 0.22247(4) 0.02120(12) Uani 1 1 d . . . B1 B 0.5720(2) 0.2133(2) 0.1926(2) 0.0200(5) Uani 1 1 d . . . H1 H 0.670(2) 0.228(2) 0.195(2) 0.024 Uiso 1 1 d . . . P1 P 0.86400(5) 0.29956(5) 0.15176(4) 0.01623(12) Uani 1 1 d . . . N1 N 0.57241(16) 0.17876(18) 0.08966(16) 0.0238(5) Uani 1 1 d . . . N2 N 0.74909(16) 0.08124(16) 0.08213(15) 0.0197(4) Uani 1 1 d . . . N3 N 0.53267(16) 0.13236(17) 0.27310(16) 0.0221(4) Uani 1 1 d . . . N4 N 0.69864(16) 0.02035(16) 0.28917(15) 0.0210(4) Uani 1 1 d . . . N5 N 0.50940(15) 0.32254(17) 0.19985(16) 0.0217(4) Uani 1 1 d . . . N6 N 0.48068(17) 0.32561(17) 0.37718(16) 0.0227(4) Uani 1 1 d . . . C1 C 0.65287(19) 0.1108(2) 0.04714(18) 0.0217(5) Uani 1 1 d . . . C2 C 0.4872(2) 0.1874(2) 0.0303(2) 0.0316(6) Uani 1 1 d . . . H2 H 0.4196 0.2281 0.0435 0.038 Uiso 1 1 calc R . . C3 C 0.5126(2) 0.1309(2) -0.0483(2) 0.0323(6) Uani 1 1 d . . . H3 H 0.4682 0.1261 -0.0990 0.039 Uiso 1 1 calc R . . C4 C 0.6197(2) 0.0801(2) -0.0396(2) 0.0262(6) Uani 1 1 d . . . C5 C 0.6922(2) 0.0110(2) -0.0924(2) 0.0294(6) Uani 1 1 d . . . H5 H 0.6749 -0.0120 -0.1515 0.035 Uiso 1 1 calc R . . C6 C 0.7902(2) -0.0228(2) -0.0556(2) 0.0267(6) Uani 1 1 d . . . H6 H 0.8407 -0.0711 -0.0892 0.032 Uiso 1 1 calc R . . C7 C 0.8161(2) 0.0128(2) 0.03012(19) 0.0236(5) Uani 1 1 d . . . H7 H 0.8844 -0.0125 0.0530 0.028 Uiso 1 1 calc R . . C8 C 0.5919(2) 0.0413(2) 0.30845(19) 0.0223(5) Uani 1 1 d . . . C9 C 0.4261(2) 0.1230(2) 0.3102(2) 0.0285(6) Uani 1 1 d . . . H9 H 0.3668 0.1747 0.2966 0.034 Uiso 1 1 calc R . . C10 C 0.4186(2) 0.0311(2) 0.3674(2) 0.0329(7) Uani 1 1 d . . . H10 H 0.3549 0.0080 0.4009 0.040 Uiso 1 1 calc R . . C11 C 0.5245(2) -0.0247(2) 0.3681(2) 0.0277(6) Uani 1 1 d . . . C12 C 0.5734(3) -0.1192(2) 0.4111(2) 0.0334(7) Uani 1 1 d . . . H12 H 0.5331 -0.1656 0.4543 0.040 Uiso 1 1 calc R . . C13 C 0.6828(2) -0.1443(2) 0.3893(2) 0.0329(7) Uani 1 1 d . . . H13 H 0.7178 -0.2099 0.4160 0.039 Uiso 1 1 calc R . . C14 C 0.7421(2) -0.0743(2) 0.3285(2) 0.0263(6) Uani 1 1 d . . . H14 H 0.8169 -0.0945 0.3143 0.032 Uiso 1 1 calc R . . C15 C 0.47400(18) 0.3716(2) 0.28491(19) 0.0206(5) Uani 1 1 d . . . C16 C 0.49204(19) 0.3996(2) 0.1211(2) 0.0269(6) Uani 1 1 d . . . H16 H 0.5109 0.3882 0.0538 0.032 Uiso 1 1 calc R . . C17 C 0.4450(2) 0.4930(2) 0.1514(2) 0.0283(6) Uani 1 1 d . . . H17 H 0.4251 0.5560 0.1106 0.034 Uiso 1 1 calc R . . C18 C 0.43145(19) 0.4775(2) 0.2571(2) 0.0239(5) Uani 1 1 d . . . C19 C 0.3883(2) 0.5383(2) 0.3327(2) 0.0292(6) Uani 1 1 d . . . H19 H 0.3579 0.6095 0.3189 0.035 Uiso 1 1 calc R . . C20 C 0.3912(2) 0.4916(2) 0.4279(2) 0.0335(6) Uani 1 1 d . . . H20 H 0.3614 0.5304 0.4813 0.040 Uiso 1 1 calc R . . C21 C 0.4374(2) 0.3881(2) 0.4467(2) 0.0297(6) Uani 1 1 d . . . H21 H 0.4386 0.3592 0.5138 0.036 Uiso 1 1 calc R . . C22 C 0.75607(18) 0.20348(19) 0.34494(18) 0.0195(5) Uani 1 1 d . . . H22 H 0.7254 0.2752 0.3420 0.023 Uiso 1 1 calc R . . C23 C 0.77572(19) 0.1573(2) 0.44426(18) 0.0208(5) Uani 1 1 d . . . C24 C 0.8481(2) 0.0665(2) 0.46444(19) 0.0241(5) Uani 1 1 d . . . H24 H 0.8832 0.0299 0.4114 0.029 Uiso 1 1 calc R . . C25 C 0.8694(2) 0.0292(2) 0.5608(2) 0.0261(6) Uani 1 1 d . . . H25 H 0.9189 -0.0324 0.5732 0.031 Uiso 1 1 calc R . . C26 C 0.8185(2) 0.0816(2) 0.6390(2) 0.0267(6) Uani 1 1 d . . . H26 H 0.8340 0.0568 0.7048 0.032 Uiso 1 1 calc R . . C27 C 0.7446(2) 0.1707(2) 0.6210(2) 0.0280(6) Uani 1 1 d . . . H27 H 0.7085 0.2055 0.6748 0.034 Uiso 1 1 calc R . . C28 C 0.7234(2) 0.2086(2) 0.52554(19) 0.0233(5) Uani 1 1 d . . . H28 H 0.6732 0.2698 0.5141 0.028 Uiso 1 1 calc R . . C29 C 0.78383(19) 0.4290(2) 0.17705(18) 0.0208(5) Uani 1 1 d . . . H29 H 0.7068 0.4183 0.1782 0.025 Uiso 1 1 calc R . . C30 C 0.7965(2) 0.4626(2) 0.27921(18) 0.0225(5) Uani 1 1 d . . . H30A H 0.7888 0.4025 0.3305 0.027 Uiso 1 1 calc R . . H30B H 0.8690 0.4832 0.2795 0.027 Uiso 1 1 calc R . . C31 C 0.7117(2) 0.5552(2) 0.3030(2) 0.0294(6) Uani 1 1 d . . . H31A H 0.6393 0.5330 0.3065 0.035 Uiso 1 1 calc R . . H31B H 0.7215 0.5761 0.3684 0.035 Uiso 1 1 calc R . . C32 C 0.7195(2) 0.6493(2) 0.2251(2) 0.0327(6) Uani 1 1 d . . . H32A H 0.6591 0.7048 0.2388 0.039 Uiso 1 1 calc R . . H32B H 0.7872 0.6785 0.2288 0.039 Uiso 1 1 calc R . . C33 C 0.7164(2) 0.6184(2) 0.1217(2) 0.0313(6) Uani 1 1 d . . . H33A H 0.7303 0.6789 0.0726 0.038 Uiso 1 1 calc R . . H33B H 0.6438 0.6012 0.1145 0.038 Uiso 1 1 calc R . . C34 C 0.7997(2) 0.5234(2) 0.1003(2) 0.0258(5) Uani 1 1 d . . . H34A H 0.7930 0.5040 0.0336 0.031 Uiso 1 1 calc R . . H34B H 0.8727 0.5425 0.1012 0.031 Uiso 1 1 calc R . . C35 C 1.00158(18) 0.2958(2) 0.19101(18) 0.0202(5) Uani 1 1 d . . . H35 H 1.0434 0.2326 0.1633 0.024 Uiso 1 1 calc R . . C36 C 1.06246(19) 0.3873(2) 0.1454(2) 0.0239(5) Uani 1 1 d . . . H36A H 1.0290 0.4528 0.1730 0.029 Uiso 1 1 calc R . . H36B H 1.0580 0.3975 0.0731 0.029 Uiso 1 1 calc R . . C37 C 1.1808(2) 0.3645(2) 0.1674(2) 0.0295(6) Uani 1 1 d . . . H37A H 1.2156 0.3022 0.1352 0.035 Uiso 1 1 calc R . . H37B H 1.2184 0.4252 0.1396 0.035 Uiso 1 1 calc R . . C38 C 1.1902(2) 0.3443(2) 0.2780(2) 0.0347(7) Uani 1 1 d . . . H38A H 1.1603 0.4085 0.3097 0.042 Uiso 1 1 calc R . . H38B H 1.2667 0.3274 0.2905 0.042 Uiso 1 1 calc R . . C39 C 1.1294(2) 0.2531(2) 0.3228(2) 0.0345(7) Uani 1 1 d . . . H39A H 1.1346 0.2420 0.3950 0.041 Uiso 1 1 calc R . . H39B H 1.1629 0.1879 0.2945 0.041 Uiso 1 1 calc R . . C40 C 1.0115(2) 0.2747(2) 0.30238(19) 0.0244(5) Uani 1 1 d . . . H40A H 0.9763 0.3365 0.3352 0.029 Uiso 1 1 calc R . . H40B H 0.9747 0.2133 0.3299 0.029 Uiso 1 1 calc R . . C41 C 0.89075(19) 0.31454(19) 0.01449(17) 0.0196(5) Uani 1 1 d . . . H41 H 0.9178 0.3840 -0.0050 0.023 Uiso 1 1 calc R . . C42 C 0.9783(2) 0.2292(2) -0.02252(19) 0.0234(5) Uani 1 1 d . . . H42A H 1.0470 0.2360 0.0034 0.028 Uiso 1 1 calc R . . H42B H 0.9582 0.1588 0.0027 0.028 Uiso 1 1 calc R . . C43 C 0.9930(2) 0.2392(2) -0.1353(2) 0.0298(6) Uani 1 1 d . . . H43A H 1.0206 0.3065 -0.1601 0.036 Uiso 1 1 calc R . . H43B H 1.0466 0.1812 -0.1572 0.036 Uiso 1 1 calc R . . C44 C 0.8885(3) 0.2356(2) -0.1786(2) 0.0320(6) Uani 1 1 d . . . H44A H 0.8621 0.1673 -0.1560 0.038 Uiso 1 1 calc R . . H44B H 0.9006 0.2418 -0.2516 0.038 Uiso 1 1 calc R . . C45 C 0.8044(2) 0.3248(2) -0.1471(2) 0.0306(6) Uani 1 1 d . . . H45A H 0.7361 0.3205 -0.1748 0.037 Uiso 1 1 calc R . . H45B H 0.8287 0.3933 -0.1732 0.037 Uiso 1 1 calc R . . C46 C 0.7862(2) 0.3179(2) -0.03447(19) 0.0238(5) Uani 1 1 d . . . H46A H 0.7526 0.2538 -0.0096 0.029 Uiso 1 1 calc R . . H46B H 0.7357 0.3794 -0.0153 0.029 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01085(8) 0.01689(10) 0.02009(10) -0.00301(7) 0.00032(6) -0.00017(6) Cl1 0.0146(2) 0.0221(3) 0.0253(3) -0.0030(2) -0.0011(2) 0.0029(2) B1 0.0113(11) 0.0210(14) 0.0277(14) -0.0059(11) -0.0017(10) 0.0011(10) P1 0.0112(2) 0.0182(3) 0.0187(3) -0.0021(2) -0.0002(2) -0.0003(2) N1 0.0139(9) 0.0299(12) 0.0275(11) -0.0065(9) -0.0008(8) -0.0001(8) N2 0.0155(9) 0.0201(11) 0.0234(10) -0.0032(8) 0.0015(8) -0.0032(8) N3 0.0159(9) 0.0210(11) 0.0297(11) -0.0069(9) 0.0039(8) -0.0045(8) N4 0.0213(10) 0.0179(10) 0.0230(10) -0.0052(8) -0.0001(8) 0.0010(8) N5 0.0124(9) 0.0259(11) 0.0249(11) -0.0025(8) 0.0014(8) 0.0012(8) N6 0.0212(10) 0.0210(11) 0.0255(11) -0.0034(8) -0.0026(8) -0.0007(8) C1 0.0170(11) 0.0248(13) 0.0235(12) -0.0040(10) 0.0011(9) -0.0039(10) C2 0.0161(11) 0.0430(18) 0.0356(15) -0.0040(13) -0.0067(11) -0.0004(11) C3 0.0214(12) 0.0474(18) 0.0309(15) -0.0100(13) -0.0063(11) -0.0060(12) C4 0.0211(12) 0.0326(15) 0.0272(13) -0.0065(11) -0.0028(10) -0.0076(11) C5 0.0284(13) 0.0336(16) 0.0284(14) -0.0090(11) 0.0018(11) -0.0104(12) C6 0.0264(13) 0.0236(13) 0.0300(14) -0.0092(11) 0.0044(11) -0.0027(11) C7 0.0192(11) 0.0202(13) 0.0307(14) -0.0057(10) 0.0018(10) -0.0008(10) C8 0.0237(12) 0.0179(12) 0.0260(13) -0.0081(10) 0.0039(10) -0.0043(10) C9 0.0167(11) 0.0300(15) 0.0405(16) -0.0137(12) 0.0057(11) -0.0064(10) C10 0.0240(13) 0.0339(16) 0.0430(17) -0.0135(13) 0.0117(12) -0.0144(12) C11 0.0297(13) 0.0222(14) 0.0332(14) -0.0102(11) 0.0058(11) -0.0106(11) C12 0.0418(16) 0.0247(15) 0.0347(15) -0.0054(12) 0.0090(13) -0.0148(13) C13 0.0427(17) 0.0185(14) 0.0359(16) -0.0026(11) 0.0051(13) -0.0054(12) C14 0.0273(13) 0.0218(13) 0.0296(14) -0.0066(10) 0.0008(11) -0.0016(10) C15 0.0128(10) 0.0225(13) 0.0265(12) -0.0041(10) -0.0010(9) -0.0014(9) C16 0.0171(11) 0.0353(15) 0.0242(13) 0.0017(11) 0.0020(9) 0.0042(10) C17 0.0220(12) 0.0274(14) 0.0316(14) 0.0025(11) -0.0006(10) 0.0038(10) C18 0.0164(11) 0.0225(13) 0.0319(14) -0.0015(10) -0.0034(10) 0.0005(9) C19 0.0303(14) 0.0200(13) 0.0362(15) -0.0055(11) -0.0028(12) 0.0021(11) C20 0.0400(16) 0.0263(15) 0.0333(15) -0.0084(12) -0.0019(12) 0.0021(12) C21 0.0370(15) 0.0261(14) 0.0247(13) -0.0039(10) -0.0016(11) 0.0001(12) C22 0.0149(10) 0.0160(11) 0.0274(12) -0.0009(9) 0.0006(9) -0.0041(9) C23 0.0177(11) 0.0207(12) 0.0244(12) -0.0011(9) -0.0003(9) -0.0062(9) C24 0.0211(12) 0.0262(14) 0.0243(13) -0.0027(10) 0.0002(10) -0.0024(10) C25 0.0233(12) 0.0241(13) 0.0295(14) 0.0035(10) -0.0029(10) -0.0028(10) C26 0.0281(13) 0.0289(15) 0.0241(13) 0.0001(10) -0.0055(10) -0.0076(11) C27 0.0349(14) 0.0245(14) 0.0248(13) -0.0073(10) 0.0002(11) -0.0032(11) C28 0.0234(12) 0.0197(13) 0.0270(13) -0.0031(10) -0.0020(10) -0.0031(10) C29 0.0138(10) 0.0231(13) 0.0250(12) -0.0039(10) -0.0006(9) -0.0010(9) C30 0.0210(11) 0.0219(13) 0.0236(12) -0.0025(10) 0.0014(9) -0.0019(10) C31 0.0238(13) 0.0304(15) 0.0348(15) -0.0132(12) 0.0040(11) -0.0031(11) C32 0.0287(14) 0.0247(15) 0.0435(17) -0.0119(12) 0.0028(12) 0.0028(11) C33 0.0305(14) 0.0215(14) 0.0393(16) -0.0017(11) -0.0023(12) 0.0038(11) C34 0.0280(13) 0.0217(13) 0.0265(13) -0.0025(10) -0.0003(10) -0.0004(10) C35 0.0123(10) 0.0209(12) 0.0271(13) -0.0014(9) -0.0021(9) -0.0023(9) C36 0.0164(11) 0.0258(13) 0.0292(13) -0.0019(10) -0.0003(9) -0.0039(10) C37 0.0143(11) 0.0263(14) 0.0483(17) -0.0061(12) 0.0014(11) -0.0052(10) C38 0.0191(12) 0.0283(16) 0.058(2) 0.0034(13) -0.0166(12) -0.0056(11) C39 0.0234(13) 0.0302(16) 0.0507(18) 0.0075(13) -0.0159(12) -0.0065(12) C40 0.0196(11) 0.0270(14) 0.0271(13) 0.0006(10) -0.0064(10) -0.0047(10) C41 0.0183(11) 0.0191(12) 0.0208(11) -0.0022(9) 0.0007(9) -0.0026(9) C42 0.0182(11) 0.0257(13) 0.0253(13) -0.0051(10) 0.0034(9) -0.0006(10) C43 0.0353(15) 0.0264(14) 0.0255(13) -0.0055(11) 0.0101(11) -0.0033(12) C44 0.0463(17) 0.0274(15) 0.0229(13) -0.0057(11) -0.0033(12) -0.0038(13) C45 0.0392(16) 0.0257(14) 0.0273(14) -0.0026(11) -0.0084(12) -0.0014(12) C46 0.0243(12) 0.0229(13) 0.0245(13) -0.0024(10) -0.0052(10) -0.0015(10) _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 C22 1.902(2) . ? Ru1 N4 2.160(2) . ? Ru1 N2 2.263(2) . ? Ru1 P1 2.3732(7) . ? Ru1 Cl1 2.4031(6) . ? Ru1 B1 2.673(3) . ? Ru1 H1 1.63(3) . ? B1 H1 1.28(3) . ? B1 N3 1.518(4) . ? B1 N5 1.527(3) . ? B1 N1 1.527(4) . ? B1 H1 1.28(3) . ? P1 C41 1.865(2) . ? P1 C35 1.866(2) . ? P1 C29 1.879(2) . ? N1 C1 1.375(3) . ? N1 C2 1.402(3) . ? N2 C1 1.343(3) . ? N2 C7 1.348(3) . ? N3 C8 1.368(3) . ? N3 C9 1.404(3) . ? N4 C14 1.342(3) . ? N4 C8 1.343(3) . ? N5 C16 1.390(3) . ? N5 C15 1.394(3) . ? N6 C15 1.336(3) . ? N6 C21 1.343(3) . ? C1 C4 1.417(4) . ? C2 C3 1.357(4) . ? C2 H2 0.9500 . ? C3 C4 1.429(4) . ? C3 H3 0.9500 . ? C4 C5 1.395(4) . ? C5 C6 1.380(4) . ? C5 H5 0.9500 . ? C6 C7 1.396(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C11 1.416(3) . ? C9 C10 1.350(4) . ? C9 H9 0.9500 . ? C10 C11 1.430(4) . ? C10 H10 0.9500 . ? C11 C12 1.382(4) . ? C12 C13 1.383(4) . ? C12 H12 0.9500 . ? C13 C14 1.396(4) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C18 1.420(4) . ? C16 C17 1.359(4) . ? C16 H16 0.9500 . ? C17 C18 1.432(4) . ? C17 H17 0.9500 . ? C18 C19 1.393(4) . ? C19 C20 1.370(4) . ? C19 H19 0.9500 . ? C20 C21 1.388(4) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.450(3) . ? C22 H22 0.9500 . ? C23 C24 1.402(4) . ? C23 C28 1.418(3) . ? C24 C25 1.391(4) . ? C24 H24 0.9500 . ? C25 C26 1.387(4) . ? C25 H25 0.9500 . ? C26 C27 1.391(4) . ? C26 H26 0.9500 . ? C27 C28 1.380(4) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C34 1.532(4) . ? C29 C30 1.543(3) . ? C29 H29 1.0000 . ? C30 C31 1.532(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.525(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.522(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.536(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C40 1.532(4) . ? C35 C36 1.533(3) . ? C35 H35 1.0000 . ? C36 C37 1.538(4) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.521(4) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.527(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.527(4) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C46 1.538(4) . ? C41 C42 1.539(3) . ? C41 H41 1.0000 . ? C42 C43 1.527(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.513(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.524(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.528(4) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? 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 C22 Ru1 N4 86.09(9) . . ? C22 Ru1 N2 161.42(8) . . ? N4 Ru1 N2 81.11(8) . . ? C22 Ru1 P1 90.37(7) . . ? N4 Ru1 P1 176.45(6) . . ? N2 Ru1 P1 102.26(5) . . ? C22 Ru1 Cl1 103.83(8) . . ? N4 Ru1 Cl1 91.18(6) . . ? N2 Ru1 Cl1 89.91(5) . . ? P1 Ru1 Cl1 89.96(2) . . ? C22 Ru1 B1 89.45(9) . . ? N4 Ru1 B1 76.23(8) . . ? N2 Ru1 B1 74.49(8) . . ? P1 Ru1 B1 103.47(6) . . ? Cl1 Ru1 B1 161.15(6) . . ? C22 Ru1 H1 85.3(9) . . ? N4 Ru1 H1 95.8(10) . . ? N2 Ru1 H1 82.7(9) . . ? P1 Ru1 H1 83.6(9) . . ? Cl1 Ru1 H1 168.9(9) . . ? B1 Ru1 H1 20.3(10) . . ? H1 B1 N3 114.7(13) . . ? H1 B1 N5 103.6(13) . . ? N3 B1 N5 112.26(19) . . ? H1 B1 N1 102.3(12) . . ? N3 B1 N1 112.0(2) . . ? N5 B1 N1 111.3(2) . . ? H1 B1 Ru1 26.1(13) . . ? N3 B1 Ru1 93.46(15) . . ? N5 B1 Ru1 127.95(17) . . ? N1 B1 Ru1 98.18(14) . . ? H1 B1 H1 0(3) . . ? N3 B1 H1 114.7(13) . . ? N5 B1 H1 103.6(13) . . ? N1 B1 H1 102.3(12) . . ? Ru1 B1 H1 26.1(13) . . ? C41 P1 C35 101.47(11) . . ? C41 P1 C29 102.71(11) . . ? C35 P1 C29 108.87(11) . . ? C41 P1 Ru1 115.27(8) . . ? C35 P1 Ru1 113.46(8) . . ? C29 P1 Ru1 113.85(8) . . ? C1 N1 C2 105.6(2) . . ? C1 N1 B1 124.2(2) . . ? C2 N1 B1 128.8(2) . . ? C1 N2 C7 114.9(2) . . ? C1 N2 Ru1 116.78(16) . . ? C7 N2 Ru1 128.28(18) . . ? C8 N3 C9 105.7(2) . . ? C8 N3 B1 125.59(19) . . ? C9 N3 B1 127.4(2) . . ? C14 N4 C8 115.0(2) . . ? C14 N4 Ru1 128.70(18) . . ? C8 N4 Ru1 115.55(17) . . ? C16 N5 C15 105.8(2) . . ? C16 N5 B1 125.6(2) . . ? C15 N5 B1 127.9(2) . . ? C15 N6 C21 113.7(2) . . ? N2 C1 N1 124.4(2) . . ? N2 C1 C4 125.9(2) . . ? N1 C1 C4 109.7(2) . . ? C3 C2 N1 112.0(2) . . ? C3 C2 H2 124.0 . . ? N1 C2 H2 124.0 . . ? C2 C3 C4 106.2(2) . . ? C2 C3 H3 126.9 . . ? C4 C3 H3 126.9 . . ? C5 C4 C1 117.3(2) . . ? C5 C4 C3 136.2(3) . . ? C1 C4 C3 106.5(2) . . ? C6 C5 C4 117.5(3) . . ? C6 C5 H5 121.3 . . ? C4 C5 H5 121.3 . . ? C5 C6 C7 121.1(2) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? N2 C7 C6 123.2(2) . . ? N2 C7 H7 118.4 . . ? C6 C7 H7 118.4 . . ? N4 C8 N3 123.7(2) . . ? N4 C8 C11 126.1(3) . . ? N3 C8 C11 110.2(2) . . ? C10 C9 N3 111.5(2) . . ? C10 C9 H9 124.3 . . ? N3 C9 H9 124.3 . . ? C9 C10 C11 107.0(2) . . ? C9 C10 H10 126.5 . . ? C11 C10 H10 126.5 . . ? C12 C11 C8 116.9(3) . . ? C12 C11 C10 137.4(3) . . ? C8 C11 C10 105.7(2) . . ? C11 C12 C13 118.0(3) . . ? C11 C12 H12 121.0 . . ? C13 C12 H12 121.0 . . ? C12 C13 C14 120.7(3) . . ? C12 C13 H13 119.6 . . ? C14 C13 H13 119.6 . . ? N4 C14 C13 123.1(3) . . ? N4 C14 H14 118.4 . . ? C13 C14 H14 118.4 . . ? N6 C15 N5 124.9(2) . . ? N6 C15 C18 126.2(2) . . ? N5 C15 C18 109.0(2) . . ? C17 C16 N5 112.3(2) . . ? C17 C16 H16 123.9 . . ? N5 C16 H16 123.9 . . ? C16 C17 C18 106.4(2) . . ? C16 C17 H17 126.8 . . ? C18 C17 H17 126.8 . . ? C19 C18 C15 117.2(2) . . ? C19 C18 C17 136.2(3) . . ? C15 C18 C17 106.5(2) . . ? C20 C19 C18 117.5(3) . . ? C20 C19 H19 121.2 . . ? C18 C19 H19 121.2 . . ? C19 C20 C21 120.3(3) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? N6 C21 C20 125.0(3) . . ? N6 C21 H21 117.5 . . ? C20 C21 H21 117.5 . . ? C23 C22 Ru1 133.67(19) . . ? C23 C22 H22 113.2 . . ? Ru1 C22 H22 113.2 . . ? C24 C23 C28 117.8(2) . . ? C24 C23 C22 123.2(2) . . ? C28 C23 C22 118.9(2) . . ? C25 C24 C23 121.1(2) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C26 C25 C24 120.0(3) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C27 119.9(3) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C26 120.4(2) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C23 120.8(2) . . ? C27 C28 H28 119.6 . . ? C23 C28 H28 119.6 . . ? C34 C29 C30 107.5(2) . . ? C34 C29 P1 116.95(16) . . ? C30 C29 P1 113.90(17) . . ? C34 C29 H29 105.9 . . ? C30 C29 H29 105.9 . . ? P1 C29 H29 105.9 . . ? C31 C30 C29 110.5(2) . . ? C31 C30 H30A 109.6 . . ? C29 C30 H30A 109.6 . . ? C31 C30 H30B 109.6 . . ? C29 C30 H30B 109.6 . . ? H30A C30 H30B 108.1 . . ? C32 C31 C30 111.4(2) . . ? C32 C31 H31A 109.3 . . ? C30 C31 H31A 109.3 . . ? C32 C31 H31B 109.3 . . ? C30 C31 H31B 109.3 . . ? H31A C31 H31B 108.0 . . ? C33 C32 C31 111.3(2) . . ? C33 C32 H32A 109.4 . . ? C31 C32 H32A 109.4 . . ? C33 C32 H32B 109.4 . . ? C31 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? C32 C33 C34 112.0(2) . . ? C32 C33 H33A 109.2 . . ? C34 C33 H33A 109.2 . . ? C32 C33 H33B 109.2 . . ? C34 C33 H33B 109.2 . . ? H33A C33 H33B 107.9 . . ? C29 C34 C33 111.0(2) . . ? C29 C34 H34A 109.4 . . ? C33 C34 H34A 109.4 . . ? C29 C34 H34B 109.4 . . ? C33 C34 H34B 109.4 . . ? H34A C34 H34B 108.0 . . ? C40 C35 C36 110.8(2) . . ? C40 C35 P1 115.85(16) . . ? C36 C35 P1 115.55(17) . . ? C40 C35 H35 104.4 . . ? C36 C35 H35 104.4 . . ? P1 C35 H35 104.4 . . ? C35 C36 C37 110.4(2) . . ? C35 C36 H36A 109.6 . . ? C37 C36 H36A 109.6 . . ? C35 C36 H36B 109.6 . . ? C37 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C38 C37 C36 110.9(2) . . ? C38 C37 H37A 109.5 . . ? C36 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 108.1 . . ? C37 C38 C39 110.2(2) . . ? C37 C38 H38A 109.6 . . ? C39 C38 H38A 109.6 . . ? C37 C38 H38B 109.6 . . ? C39 C38 H38B 109.6 . . ? H38A C38 H38B 108.1 . . ? C38 C39 C40 111.2(2) . . ? C38 C39 H39A 109.4 . . ? C40 C39 H39A 109.4 . . ? C38 C39 H39B 109.4 . . ? C40 C39 H39B 109.4 . . ? H39A C39 H39B 108.0 . . ? C39 C40 C35 110.3(2) . . ? C39 C40 H40A 109.6 . . ? C35 C40 H40A 109.6 . . ? C39 C40 H40B 109.6 . . ? C35 C40 H40B 109.6 . . ? H40A C40 H40B 108.1 . . ? C46 C41 C42 111.9(2) . . ? C46 C41 P1 110.47(16) . . ? C42 C41 P1 112.25(17) . . ? C46 C41 H41 107.3 . . ? C42 C41 H41 107.3 . . ? P1 C41 H41 107.3 . . ? C43 C42 C41 110.9(2) . . ? C43 C42 H42A 109.5 . . ? C41 C42 H42A 109.5 . . ? C43 C42 H42B 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 108.0 . . ? C44 C43 C42 111.4(2) . . ? C44 C43 H43A 109.3 . . ? C42 C43 H43A 109.3 . . ? C44 C43 H43B 109.3 . . ? C42 C43 H43B 109.3 . . ? H43A C43 H43B 108.0 . . ? C43 C44 C45 110.6(2) . . ? C43 C44 H44A 109.5 . . ? C45 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C45 C44 H44B 109.5 . . ? H44A C44 H44B 108.1 . . ? C44 C45 C46 110.2(2) . . ? C44 C45 H45A 109.6 . . ? C46 C45 H45A 109.6 . . ? C44 C45 H45B 109.6 . . ? C46 C45 H45B 109.6 . . ? H45A C45 H45B 108.1 . . ? C45 C46 C41 112.6(2) . . ? C45 C46 H46A 109.1 . . ? C41 C46 H46A 109.1 . . ? C45 C46 H46B 109.1 . . ? C41 C46 H46B 109.1 . . ? H46A C46 H46B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C22 Ru1 B1 H1 78(3) . . . . ? N4 Ru1 B1 H1 164(3) . . . . ? N2 Ru1 B1 H1 -112(3) . . . . ? P1 Ru1 B1 H1 -12(3) . . . . ? Cl1 Ru1 B1 H1 -147(3) . . . . ? C22 Ru1 B1 N3 -68.12(15) . . . . ? N4 Ru1 B1 N3 17.99(14) . . . . ? N2 Ru1 B1 N3 102.41(15) . . . . ? P1 Ru1 B1 N3 -158.37(13) . . . . ? Cl1 Ru1 B1 N3 67.3(3) . . . . ? C22 Ru1 B1 N5 53.8(2) . . . . ? N4 Ru1 B1 N5 139.9(2) . . . . ? N2 Ru1 B1 N5 -135.7(2) . . . . ? P1 Ru1 B1 N5 -36.5(2) . . . . ? Cl1 Ru1 B1 N5 -170.83(11) . . . . ? C22 Ru1 B1 N1 179.05(16) . . . . ? N4 Ru1 B1 N1 -94.84(16) . . . . ? N2 Ru1 B1 N1 -10.41(14) . . . . ? P1 Ru1 B1 N1 88.80(15) . . . . ? Cl1 Ru1 B1 N1 -45.6(3) . . . . ? C22 Ru1 P1 C41 -169.78(11) . . . . ? N4 Ru1 P1 C41 -164.9(10) . . . . ? N2 Ru1 P1 C41 -3.51(10) . . . . ? Cl1 Ru1 P1 C41 86.39(9) . . . . ? B1 Ru1 P1 C41 -80.25(11) . . . . ? C22 Ru1 P1 C35 73.83(11) . . . . ? N4 Ru1 P1 C35 78.8(10) . . . . ? N2 Ru1 P1 C35 -119.90(10) . . . . ? Cl1 Ru1 P1 C35 -30.00(9) . . . . ? B1 Ru1 P1 C35 163.36(10) . . . . ? C22 Ru1 P1 C29 -51.44(12) . . . . ? N4 Ru1 P1 C29 -46.5(10) . . . . ? N2 Ru1 P1 C29 114.83(10) . . . . ? Cl1 Ru1 P1 C29 -155.27(9) . . . . ? B1 Ru1 P1 C29 38.09(11) . . . . ? H1 B1 N1 C1 41.6(13) . . . . ? N3 B1 N1 C1 -81.8(3) . . . . ? N5 B1 N1 C1 151.6(2) . . . . ? Ru1 B1 N1 C1 15.3(3) . . . . ? H1 B1 N1 C2 -154.3(13) . . . . ? N3 B1 N1 C2 82.4(3) . . . . ? N5 B1 N1 C2 -44.2(4) . . . . ? Ru1 B1 N1 C2 179.5(2) . . . . ? C22 Ru1 N2 C1 38.0(4) . . . . ? N4 Ru1 N2 C1 84.95(18) . . . . ? P1 Ru1 N2 C1 -93.90(17) . . . . ? Cl1 Ru1 N2 C1 176.16(17) . . . . ? B1 Ru1 N2 C1 6.88(17) . . . . ? C22 Ru1 N2 C7 -141.9(3) . . . . ? N4 Ru1 N2 C7 -94.9(2) . . . . ? P1 Ru1 N2 C7 86.2(2) . . . . ? Cl1 Ru1 N2 C7 -3.7(2) . . . . ? B1 Ru1 N2 C7 -173.0(2) . . . . ? H1 B1 N3 C8 -37.6(14) . . . . ? N5 B1 N3 C8 -155.4(2) . . . . ? N1 B1 N3 C8 78.5(3) . . . . ? Ru1 B1 N3 C8 -21.8(3) . . . . ? H1 B1 N3 C9 157.5(13) . . . . ? N5 B1 N3 C9 39.7(4) . . . . ? N1 B1 N3 C9 -86.4(3) . . . . ? Ru1 B1 N3 C9 173.3(2) . . . . ? C22 Ru1 N4 C14 -95.4(2) . . . . ? N2 Ru1 N4 C14 98.1(2) . . . . ? P1 Ru1 N4 C14 -100.3(9) . . . . ? Cl1 Ru1 N4 C14 8.4(2) . . . . ? B1 Ru1 N4 C14 174.2(2) . . . . ? C22 Ru1 N4 C8 74.10(19) . . . . ? N2 Ru1 N4 C8 -92.39(19) . . . . ? P1 Ru1 N4 C8 69.2(10) . . . . ? Cl1 Ru1 N4 C8 177.88(18) . . . . ? B1 Ru1 N4 C8 -16.29(18) . . . . ? H1 B1 N5 C16 84.4(13) . . . . ? N3 B1 N5 C16 -151.2(2) . . . . ? N1 B1 N5 C16 -24.8(3) . . . . ? Ru1 B1 N5 C16 95.1(3) . . . . ? H1 B1 N5 C15 -84.1(13) . . . . ? N3 B1 N5 C15 40.2(3) . . . . ? N1 B1 N5 C15 166.6(2) . . . . ? Ru1 B1 N5 C15 -73.5(3) . . . . ? C7 N2 C1 N1 179.2(2) . . . . ? Ru1 N2 C1 N1 -0.8(3) . . . . ? C7 N2 C1 C4 -2.9(4) . . . . ? Ru1 N2 C1 C4 177.2(2) . . . . ? C2 N1 C1 N2 -179.8(2) . . . . ? B1 N1 C1 N2 -12.6(4) . . . . ? C2 N1 C1 C4 1.9(3) . . . . ? B1 N1 C1 C4 169.2(2) . . . . ? C1 N1 C2 C3 -2.0(3) . . . . ? B1 N1 C2 C3 -168.5(3) . . . . ? N1 C2 C3 C4 1.3(3) . . . . ? N2 C1 C4 C5 1.6(4) . . . . ? N1 C1 C4 C5 179.8(2) . . . . ? N2 C1 C4 C3 -179.4(3) . . . . ? N1 C1 C4 C3 -1.2(3) . . . . ? C2 C3 C4 C5 178.6(3) . . . . ? C2 C3 C4 C1 -0.1(3) . . . . ? C1 C4 C5 C6 0.6(4) . . . . ? C3 C4 C5 C6 -178.0(3) . . . . ? C4 C5 C6 C7 -1.3(4) . . . . ? C1 N2 C7 C6 2.0(4) . . . . ? Ru1 N2 C7 C6 -178.06(19) . . . . ? C5 C6 C7 N2 0.0(4) . . . . ? C14 N4 C8 N3 -178.5(2) . . . . ? Ru1 N4 C8 N3 10.5(3) . . . . ? C14 N4 C8 C11 2.5(4) . . . . ? Ru1 N4 C8 C11 -168.5(2) . . . . ? C9 N3 C8 N4 -179.9(2) . . . . ? B1 N3 C8 N4 12.5(4) . . . . ? C9 N3 C8 C11 -0.7(3) . . . . ? B1 N3 C8 C11 -168.3(2) . . . . ? C8 N3 C9 C10 0.9(3) . . . . ? B1 N3 C9 C10 168.2(3) . . . . ? N3 C9 C10 C11 -0.8(3) . . . . ? N4 C8 C11 C12 0.5(4) . . . . ? N3 C8 C11 C12 -178.7(2) . . . . ? N4 C8 C11 C10 179.4(3) . . . . ? N3 C8 C11 C10 0.3(3) . . . . ? C9 C10 C11 C12 178.9(3) . . . . ? C9 C10 C11 C8 0.3(3) . . . . ? C8 C11 C12 C13 -2.8(4) . . . . ? C10 C11 C12 C13 178.7(3) . . . . ? C11 C12 C13 C14 2.2(4) . . . . ? C8 N4 C14 C13 -3.2(4) . . . . ? Ru1 N4 C14 C13 166.4(2) . . . . ? C12 C13 C14 N4 0.9(5) . . . . ? C21 N6 C15 N5 -177.7(2) . . . . ? C21 N6 C15 C18 3.1(4) . . . . ? C16 N5 C15 N6 -177.2(2) . . . . ? B1 N5 C15 N6 -6.8(4) . . . . ? C16 N5 C15 C18 2.2(3) . . . . ? B1 N5 C15 C18 172.5(2) . . . . ? C15 N5 C16 C17 -1.8(3) . . . . ? B1 N5 C16 C17 -172.5(2) . . . . ? N5 C16 C17 C18 0.7(3) . . . . ? N6 C15 C18 C19 -3.0(4) . . . . ? N5 C15 C18 C19 177.7(2) . . . . ? N6 C15 C18 C17 177.6(2) . . . . ? N5 C15 C18 C17 -1.8(3) . . . . ? C16 C17 C18 C19 -178.7(3) . . . . ? C16 C17 C18 C15 0.6(3) . . . . ? C15 C18 C19 C20 0.7(4) . . . . ? C17 C18 C19 C20 179.9(3) . . . . ? C18 C19 C20 C21 1.0(4) . . . . ? C15 N6 C21 C20 -1.2(4) . . . . ? C19 C20 C21 N6 -0.8(5) . . . . ? N4 Ru1 C22 C23 49.5(2) . . . . ? N2 Ru1 C22 C23 95.9(4) . . . . ? P1 Ru1 C22 C23 -130.9(2) . . . . ? Cl1 Ru1 C22 C23 -40.8(2) . . . . ? B1 Ru1 C22 C23 125.7(2) . . . . ? Ru1 C22 C23 C24 20.2(4) . . . . ? Ru1 C22 C23 C28 -162.87(19) . . . . ? C28 C23 C24 C25 -1.2(4) . . . . ? C22 C23 C24 C25 175.8(2) . . . . ? C23 C24 C25 C26 0.2(4) . . . . ? C24 C25 C26 C27 1.1(4) . . . . ? C25 C26 C27 C28 -1.5(4) . . . . ? C26 C27 C28 C23 0.5(4) . . . . ? C24 C23 C28 C27 0.8(4) . . . . ? C22 C23 C28 C27 -176.3(2) . . . . ? C41 P1 C29 C34 -25.1(2) . . . . ? C35 P1 C29 C34 81.9(2) . . . . ? Ru1 P1 C29 C34 -150.40(17) . . . . ? C41 P1 C29 C30 -151.48(17) . . . . ? C35 P1 C29 C30 -44.5(2) . . . . ? Ru1 P1 C29 C30 83.19(17) . . . . ? C34 C29 C30 C31 60.9(3) . . . . ? P1 C29 C30 C31 -167.91(17) . . . . ? C29 C30 C31 C32 -58.5(3) . . . . ? C30 C31 C32 C33 53.2(3) . . . . ? C31 C32 C33 C34 -52.2(3) . . . . ? C30 C29 C34 C33 -59.8(3) . . . . ? P1 C29 C34 C33 170.63(19) . . . . ? C32 C33 C34 C29 56.7(3) . . . . ? C41 P1 C35 C40 -175.19(19) . . . . ? C29 P1 C35 C40 77.0(2) . . . . ? Ru1 P1 C35 C40 -50.9(2) . . . . ? C41 P1 C35 C36 52.9(2) . . . . ? C29 P1 C35 C36 -55.0(2) . . . . ? Ru1 P1 C35 C36 177.13(15) . . . . ? C40 C35 C36 C37 56.6(3) . . . . ? P1 C35 C36 C37 -169.15(18) . . . . ? C35 C36 C37 C38 -57.1(3) . . . . ? C36 C37 C38 C39 57.3(3) . . . . ? C37 C38 C39 C40 -57.6(3) . . . . ? C38 C39 C40 C35 57.1(3) . . . . ? C36 C35 C40 C39 -56.6(3) . . . . ? P1 C35 C40 C39 169.30(18) . . . . ? C35 P1 C41 C46 179.18(17) . . . . ? C29 P1 C41 C46 -68.23(19) . . . . ? Ru1 P1 C41 C46 56.16(18) . . . . ? C35 P1 C41 C42 53.5(2) . . . . ? C29 P1 C41 C42 166.11(18) . . . . ? Ru1 P1 C41 C42 -69.50(18) . . . . ? C46 C41 C42 C43 51.3(3) . . . . ? P1 C41 C42 C43 176.20(18) . . . . ? C41 C42 C43 C44 -55.8(3) . . . . ? C42 C43 C44 C45 59.6(3) . . . . ? C43 C44 C45 C46 -58.1(3) . . . . ? C44 C45 C46 C41 54.3(3) . . . . ? C42 C41 C46 C45 -51.4(3) . . . . ? P1 C41 C46 C45 -177.28(18) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 30.90 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.441 _refine_diff_density_min -1.146 _refine_diff_density_rms 0.120 #===END data_jn131_Complex_5 _database_code_depnum_ccdc_archive 'CCDC 791421' #TrackingRef '- Complexes 4_5_6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H55 B Cl N4 P Ru' _chemical_formula_sum 'C45 H55 B Cl N4 P Ru' _chemical_formula_weight 830.23 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1108(4) _cell_length_b 20.4596(8) _cell_length_c 20.6296(8) _cell_angle_alpha 111.670(2) _cell_angle_beta 99.766(2) _cell_angle_gamma 102.853(2) _cell_volume 4081.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9985 _cell_measurement_theta_min 2.89 _cell_measurement_theta_max 27.50 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.351 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 0.526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6383 _exptl_absorpt_correction_T_max 0.7546 _exptl_absorpt_process_details 'SADABS V20081/' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker Apex II with CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 60351 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.42 _diffrn_reflns_theta_max 27.59 _reflns_number_total 18505 _reflns_number_gt 14536 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex II' _computing_cell_refinement 'Bruker Apex II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker ShelXTL' _computing_publication_material 'Bruker ShelXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+5.3940P] 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 18505 _refine_ls_number_parameters 961 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0852 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _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 0.181237(19) 0.783742(11) 0.075109(11) 0.01123(5) Uani 1 1 d . . . P1 P 0.15401(7) 0.68547(4) -0.03775(4) 0.01368(14) Uani 1 1 d . . . Cl1 Cl 0.16987(6) 0.70225(4) 0.13524(3) 0.01595(13) Uani 1 1 d . . . N1 N -0.0005(2) 0.87698(12) 0.04102(12) 0.0153(5) Uani 1 1 d . . . N2 N -0.0204(2) 0.77854(12) 0.07860(11) 0.0138(5) Uani 1 1 d . . . N3 N 0.2319(2) 0.95283(12) 0.11021(12) 0.0159(5) Uani 1 1 d . . . N4 N 0.2281(2) 0.88033(12) 0.17843(12) 0.0132(4) Uani 1 1 d . . . B1 B 0.1403(3) 0.89211(17) 0.03858(16) 0.0144(6) Uani 1 1 d . . . H1 H 0.164(3) 0.8325(16) 0.0283(16) 0.017 Uiso 1 1 d . . . C1 C -0.0668(3) 0.82758(15) 0.06235(14) 0.0149(5) Uani 1 1 d . . . C2 C -0.0812(3) 0.91761(16) 0.03048(16) 0.0215(6) Uani 1 1 d . . . H2A H -0.0591 0.9567 0.0160 0.026 Uiso 1 1 calc R . . C3 C -0.1958(3) 0.89449(16) 0.04341(16) 0.0228(6) Uani 1 1 d . . . H3 H -0.2656 0.9138 0.0395 0.027 Uiso 1 1 calc R . . C4 C -0.1904(3) 0.83532(15) 0.06405(15) 0.0182(6) Uani 1 1 d . . . C5 C -0.2699(3) 0.78845(16) 0.08496(16) 0.0220(6) Uani 1 1 d . . . H5 H -0.3536 0.7909 0.0870 0.026 Uiso 1 1 calc R . . C6 C -0.2230(3) 0.73830(16) 0.10254(16) 0.0212(6) Uani 1 1 d . . . H6 H -0.2749 0.7057 0.1171 0.025 Uiso 1 1 calc R . . C7 C -0.1001(3) 0.73502(15) 0.09908(14) 0.0166(6) Uani 1 1 d . . . H7 H -0.0710 0.7000 0.1119 0.020 Uiso 1 1 calc R . . C8 C 0.2569(2) 0.94605(15) 0.17435(14) 0.0141(5) Uani 1 1 d . . . C9 C 0.2737(3) 1.02843(15) 0.12868(16) 0.0207(6) Uani 1 1 d . . . H9 H 0.2656 1.0496 0.0948 0.025 Uiso 1 1 calc R . . C10 C 0.3275(3) 1.06804(16) 0.20139(16) 0.0232(6) Uani 1 1 d . . . H10 H 0.3646 1.1203 0.2265 0.028 Uiso 1 1 calc R . . C11 C 0.3176(3) 1.01597(15) 0.23299(15) 0.0179(6) Uani 1 1 d . . . C12 C 0.3490(3) 1.01774(16) 0.30212(16) 0.0208(6) Uani 1 1 d . . . H12 H 0.3901 1.0631 0.3440 0.025 Uiso 1 1 calc R . . C13 C 0.3179(3) 0.95115(16) 0.30748(15) 0.0193(6) Uani 1 1 d . . . H13 H 0.3371 0.9508 0.3540 0.023 Uiso 1 1 calc R . . C14 C 0.2589(2) 0.88416(15) 0.24592(14) 0.0158(5) Uani 1 1 d . . . H14 H 0.2397 0.8395 0.2520 0.019 Uiso 1 1 calc R . . C15 C 0.1683(3) 0.90305(15) -0.03121(15) 0.0194(6) Uani 1 1 d . . . C16 C 0.2952(3) 0.92904(16) -0.03255(17) 0.0251(7) Uani 1 1 d . . . H16 H 0.3629 0.9460 0.0104 0.030 Uiso 1 1 calc R . . C17 C 0.3251(4) 0.93080(18) -0.09484(19) 0.0350(8) Uani 1 1 d . . . H17 H 0.4121 0.9488 -0.0940 0.042 Uiso 1 1 calc R . . C18 C 0.2283(4) 0.9064(2) -0.1578(2) 0.0423(10) Uani 1 1 d . . . H18 H 0.2480 0.9068 -0.2007 0.051 Uiso 1 1 calc R . . C19 C 0.1027(4) 0.88144(18) -0.15762(18) 0.0372(9) Uani 1 1 d . . . H19 H 0.0356 0.8650 -0.2008 0.045 Uiso 1 1 calc R . . C20 C 0.0721(3) 0.87986(16) -0.09511(16) 0.0242(7) Uani 1 1 d . . . H20 H -0.0154 0.8628 -0.0962 0.029 Uiso 1 1 calc R . . C21 C 0.3570(3) 0.82169(15) 0.08386(14) 0.0151(5) Uani 1 1 d . . . H21 H 0.3758 0.8229 0.0410 0.018 Uiso 1 1 calc R . . C22 C 0.4688(3) 0.84952(15) 0.14636(15) 0.0167(6) Uani 1 1 d . . . C23 C 0.5709(3) 0.91171(16) 0.15896(16) 0.0213(6) Uani 1 1 d . . . H23 H 0.5663 0.9347 0.1266 0.026 Uiso 1 1 calc R . . C24 C 0.6777(3) 0.93958(18) 0.21806(18) 0.0282(7) Uani 1 1 d . . . H24 H 0.7444 0.9827 0.2272 0.034 Uiso 1 1 calc R . . C25 C 0.6872(3) 0.90450(18) 0.26389(17) 0.0265(7) Uani 1 1 d . . . H25 H 0.7618 0.9229 0.3036 0.032 Uiso 1 1 calc R . . C26 C 0.5892(3) 0.84314(18) 0.25216(16) 0.0249(7) Uani 1 1 d . . . H26 H 0.5967 0.8192 0.2837 0.030 Uiso 1 1 calc R . . C27 C 0.4794(3) 0.81606(17) 0.19445(15) 0.0207(6) Uani 1 1 d . . . H27 H 0.4111 0.7746 0.1876 0.025 Uiso 1 1 calc R . . C28 C 0.1973(3) 0.60646(15) -0.02836(15) 0.0189(6) Uani 1 1 d . . . H28 H 0.1393 0.5898 -0.0015 0.023 Uiso 1 1 calc R . . C29 C 0.3345(3) 0.62684(16) 0.01941(16) 0.0223(6) Uani 1 1 d . . . H29A H 0.3978 0.6384 -0.0064 0.027 Uiso 1 1 calc R . . H29B H 0.3513 0.6713 0.0650 0.027 Uiso 1 1 calc R . . C30 C 0.3493(3) 0.56240(18) 0.03679(17) 0.0304(7) Uani 1 1 d . . . H30A H 0.2889 0.5527 0.0648 0.037 Uiso 1 1 calc R . . H30B H 0.4377 0.5756 0.0672 0.037 Uiso 1 1 calc R . . C31 C 0.3226(4) 0.49278(19) -0.03242(18) 0.0378(9) Uani 1 1 d . . . H31A H 0.3886 0.5008 -0.0578 0.045 Uiso 1 1 calc R . . H31B H 0.3281 0.4512 -0.0197 0.045 Uiso 1 1 calc R . . C32 C 0.1903(4) 0.47279(17) -0.08280(18) 0.0330(8) Uani 1 1 d . . . H32A H 0.1239 0.4580 -0.0600 0.040 Uiso 1 1 calc R . . H32B H 0.1788 0.4299 -0.1288 0.040 Uiso 1 1 calc R . . C33 C 0.1717(3) 0.53753(16) -0.09948(15) 0.0235(6) Uani 1 1 d . . . H33A H 0.0827 0.5237 -0.1296 0.028 Uiso 1 1 calc R . . H33B H 0.2313 0.5488 -0.1273 0.028 Uiso 1 1 calc R . . C34 C 0.2440(3) 0.71425(15) -0.09690(14) 0.0170(6) Uani 1 1 d . . . H34 H 0.2404 0.7652 -0.0878 0.020 Uiso 1 1 calc R . . C35 C 0.3880(3) 0.72152(16) -0.07704(16) 0.0217(6) Uani 1 1 d . . . H35A H 0.4252 0.7492 -0.0238 0.026 Uiso 1 1 calc R . . H35B H 0.3980 0.6716 -0.0915 0.026 Uiso 1 1 calc R . . C36 C 0.4608(3) 0.76158(18) -0.11480(18) 0.0298(7) Uani 1 1 d . . . H36A H 0.5529 0.7656 -0.1010 0.036 Uiso 1 1 calc R . . H36B H 0.4540 0.8122 -0.0989 0.036 Uiso 1 1 calc R . . C37 C 0.4059(3) 0.71965(19) -0.19715(18) 0.0317(8) Uani 1 1 d . . . H37A H 0.4485 0.7488 -0.2206 0.038 Uiso 1 1 calc R . . H37B H 0.4240 0.6718 -0.2136 0.038 Uiso 1 1 calc R . . C38 C 0.2618(3) 0.70548(18) -0.22029(17) 0.0281(7) Uani 1 1 d . . . H38A H 0.2283 0.6737 -0.2731 0.034 Uiso 1 1 calc R . . H38B H 0.2449 0.7532 -0.2112 0.034 Uiso 1 1 calc R . . C39 C 0.1896(3) 0.66798(16) -0.17986(15) 0.0205(6) Uani 1 1 d . . . H39A H 0.1982 0.6179 -0.1929 0.025 Uiso 1 1 calc R . . H39B H 0.0971 0.6626 -0.1947 0.025 Uiso 1 1 calc R . . C40 C -0.0143(3) 0.64259(15) -0.09688(14) 0.0154(5) Uani 1 1 d . . . H40 H -0.0131 0.6070 -0.1453 0.019 Uiso 1 1 calc R . . C41 C -0.1028(3) 0.59897(16) -0.06694(16) 0.0215(6) Uani 1 1 d . . . H41A H -0.0747 0.5563 -0.0670 0.026 Uiso 1 1 calc R . . H41B H -0.0964 0.6312 -0.0162 0.026 Uiso 1 1 calc R . . C42 C -0.2428(3) 0.57112(18) -0.11315(17) 0.0277(7) Uani 1 1 d . . . H42A H -0.2503 0.5348 -0.1625 0.033 Uiso 1 1 calc R . . H42B H -0.2983 0.5455 -0.0914 0.033 Uiso 1 1 calc R . . C43 C -0.2896(3) 0.63361(19) -0.11872(18) 0.0286(7) Uani 1 1 d . . . H43A H -0.2866 0.6688 -0.0698 0.034 Uiso 1 1 calc R . . H43B H -0.3798 0.6133 -0.1492 0.034 Uiso 1 1 calc R . . C44 C -0.2059(3) 0.67382(18) -0.15198(16) 0.0231(6) Uani 1 1 d . . . H44A H -0.2349 0.7158 -0.1533 0.028 Uiso 1 1 calc R . . H44B H -0.2152 0.6397 -0.2025 0.028 Uiso 1 1 calc R . . C45 C -0.0649(3) 0.70259(15) -0.10827(15) 0.0170(6) Uani 1 1 d . . . H45A H -0.0543 0.7424 -0.0603 0.020 Uiso 1 1 calc R . . H45B H -0.0122 0.7245 -0.1337 0.020 Uiso 1 1 calc R . . Ru2 Ru 0.866488(19) 0.789283(11) 0.483854(11) 0.01088(5) Uani 1 1 d . . . P2 P 0.64759(6) 0.71861(4) 0.44976(4) 0.01294(14) Uani 1 1 d . . . Cl2 Cl 0.81321(6) 0.86329(4) 0.42347(3) 0.01497(13) Uani 1 1 d . . . N5 N 1.0101(2) 0.66368(13) 0.45626(12) 0.0163(5) Uani 1 1 d . . . N6 N 0.9339(2) 0.72770(12) 0.38948(12) 0.0137(4) Uani 1 1 d . . . N7 N 1.1104(2) 0.77807(13) 0.57678(12) 0.0159(5) Uani 1 1 d . . . N8 N 1.0656(2) 0.85711(12) 0.52152(12) 0.0138(5) Uani 1 1 d . . . B2 B 0.9918(3) 0.70991(16) 0.52957(16) 0.0131(6) Uani 1 1 d . . . H2 H 0.890(3) 0.7250(16) 0.5122(15) 0.016 Uiso 1 1 d . . . C46 C 0.9891(2) 0.67746(15) 0.39573(14) 0.0145(5) Uani 1 1 d . . . C47 C 1.0667(3) 0.60792(16) 0.44028(16) 0.0225(6) Uani 1 1 d . . . H47 H 1.0936 0.5882 0.4733 0.027 Uiso 1 1 calc R . . C48 C 1.0790(3) 0.58473(17) 0.37146(17) 0.0249(7) Uani 1 1 d . . . H48 H 1.1137 0.5467 0.3484 0.030 Uiso 1 1 calc R . . C49 C 1.0297(3) 0.62874(15) 0.34076(15) 0.0182(6) Uani 1 1 d . . . C50 C 1.0162(3) 0.63622(16) 0.27565(15) 0.0210(6) Uani 1 1 d . . . H50 H 1.0405 0.6050 0.2365 0.025 Uiso 1 1 calc R . . C51 C 0.9662(3) 0.69054(16) 0.26992(15) 0.0194(6) Uani 1 1 d . . . H51 H 0.9589 0.6981 0.2269 0.023 Uiso 1 1 calc R . . C52 C 0.9261(2) 0.73443(15) 0.32653(14) 0.0164(6) Uani 1 1 d . . . H52 H 0.8917 0.7709 0.3203 0.020 Uiso 1 1 calc R . . C53 C 1.1454(2) 0.84036(15) 0.56516(14) 0.0153(5) Uani 1 1 d . . . C54 C 1.2181(3) 0.78129(17) 0.62505(15) 0.0213(6) Uani 1 1 d . . . H54 H 1.2222 0.7444 0.6421 0.026 Uiso 1 1 calc R . . C55 C 1.3170(3) 0.84405(17) 0.64471(16) 0.0232(6) Uani 1 1 d . . . H55 H 1.3991 0.8587 0.6777 0.028 Uiso 1 1 calc R . . C56 C 1.2730(3) 0.88360(15) 0.60599(15) 0.0182(6) Uani 1 1 d . . . C57 C 1.3214(3) 0.94922(16) 0.59946(17) 0.0230(6) Uani 1 1 d . . . H57 H 1.4061 0.9813 0.6263 0.028 Uiso 1 1 calc R . . C58 C 1.2428(3) 0.96631(15) 0.55292(16) 0.0205(6) Uani 1 1 d . . . H58 H 1.2747 1.0096 0.5460 0.025 Uiso 1 1 calc R . . C59 C 1.1168(2) 0.92042(15) 0.51600(15) 0.0154(5) Uani 1 1 d . . . H59 H 1.0645 0.9345 0.4854 0.018 Uiso 1 1 calc R . . C60 C 0.9428(3) 0.66474(15) 0.57423(15) 0.0171(6) Uani 1 1 d . . . C61 C 0.9498(3) 0.70401(16) 0.64755(15) 0.0196(6) Uani 1 1 d . . . H61 H 0.9918 0.7559 0.6708 0.024 Uiso 1 1 calc R . . C62 C 0.8970(3) 0.66876(17) 0.68685(16) 0.0238(6) Uani 1 1 d . . . H62 H 0.9025 0.6966 0.7363 0.029 Uiso 1 1 calc R . . C63 C 0.8361(3) 0.59301(17) 0.65414(17) 0.0250(7) Uani 1 1 d . . . H63 H 0.8001 0.5688 0.6810 0.030 Uiso 1 1 calc R . . C64 C 0.8282(3) 0.55306(16) 0.58213(17) 0.0228(6) Uani 1 1 d . . . H64 H 0.7875 0.5010 0.5596 0.027 Uiso 1 1 calc R . . C65 C 0.8795(3) 0.58860(15) 0.54254(16) 0.0186(6) Uani 1 1 d . . . H65 H 0.8713 0.5605 0.4928 0.022 Uiso 1 1 calc R . . C66 C 0.8565(2) 0.83918(14) 0.57923(14) 0.0138(5) Uani 1 1 d . . . H66 H 0.8115 0.8074 0.5971 0.017 Uiso 1 1 calc R . . C67 C 0.9045(2) 0.91686(15) 0.63085(14) 0.0148(5) Uani 1 1 d . . . C68 C 0.9271(3) 0.97565(15) 0.61019(15) 0.0169(6) Uani 1 1 d . . . H68 H 0.9109 0.9656 0.5602 0.020 Uiso 1 1 calc R . . C69 C 0.9729(3) 1.04818(16) 0.66223(16) 0.0197(6) Uani 1 1 d . . . H69 H 0.9857 1.0876 0.6477 0.024 Uiso 1 1 calc R . . C70 C 1.0002(3) 1.06358(16) 0.73524(16) 0.0223(6) Uani 1 1 d . . . H70 H 1.0337 1.1135 0.7705 0.027 Uiso 1 1 calc R . . C71 C 0.9790(3) 1.00662(17) 0.75742(16) 0.0220(6) Uani 1 1 d . . . H71 H 0.9984 1.0173 0.8076 0.026 Uiso 1 1 calc R . . C72 C 0.9293(3) 0.93418(16) 0.70541(15) 0.0181(6) Uani 1 1 d . . . H72 H 0.9115 0.8952 0.7204 0.022 Uiso 1 1 calc R . . C73 C 0.5963(3) 0.63106(15) 0.36590(14) 0.0164(6) Uani 1 1 d . . . H73 H 0.5051 0.6045 0.3599 0.020 Uiso 1 1 calc R . . C74 C 0.6762(3) 0.58029(15) 0.37200(15) 0.0193(6) Uani 1 1 d . . . H74A H 0.7676 0.6058 0.3796 0.023 Uiso 1 1 calc R . . H74B H 0.6692 0.5700 0.4147 0.023 Uiso 1 1 calc R . . C75 C 0.6314(3) 0.50716(16) 0.30399(17) 0.0280(7) Uani 1 1 d . . . H75A H 0.6867 0.4765 0.3092 0.034 Uiso 1 1 calc R . . H75B H 0.5420 0.4796 0.2983 0.034 Uiso 1 1 calc R . . C76 C 0.6376(3) 0.52128(18) 0.23707(17) 0.0308(7) Uani 1 1 d . . . H76A H 0.6043 0.4736 0.1933 0.037 Uiso 1 1 calc R . . H76B H 0.7282 0.5446 0.2407 0.037 Uiso 1 1 calc R . . C77 C 0.5590(3) 0.57156(18) 0.22957(16) 0.0293(7) Uani 1 1 d . . . H77A H 0.4670 0.5455 0.2202 0.035 Uiso 1 1 calc R . . H77B H 0.5690 0.5821 0.1873 0.035 Uiso 1 1 calc R . . C78 C 0.5996(3) 0.64468(16) 0.29746(15) 0.0205(6) Uani 1 1 d . . . H78A H 0.5411 0.6735 0.2917 0.025 Uiso 1 1 calc R . . H78B H 0.6877 0.6741 0.3032 0.025 Uiso 1 1 calc R . . C79 C 0.5364(3) 0.76746(15) 0.42707(15) 0.0158(5) Uani 1 1 d . . . H79 H 0.5627 0.7789 0.3875 0.019 Uiso 1 1 calc R . . C80 C 0.3933(3) 0.72195(16) 0.39300(17) 0.0223(6) Uani 1 1 d . . . H80A H 0.3841 0.6732 0.3543 0.027 Uiso 1 1 calc R . . H80B H 0.3554 0.7134 0.4304 0.027 Uiso 1 1 calc R . . C81 C 0.3232(3) 0.76460(18) 0.36101(18) 0.0275(7) Uani 1 1 d . . . H81A H 0.3593 0.7711 0.3223 0.033 Uiso 1 1 calc R . . H81B H 0.2310 0.7357 0.3390 0.033 Uiso 1 1 calc R . . C82 C 0.3371(3) 0.83965(18) 0.41910(18) 0.0275(7) Uani 1 1 d . . . H82A H 0.2965 0.8331 0.4564 0.033 Uiso 1 1 calc R . . H82B H 0.2922 0.8664 0.3972 0.033 Uiso 1 1 calc R . . C83 C 0.4781(3) 0.88521(17) 0.45475(18) 0.0235(6) Uani 1 1 d . . . H83A H 0.4851 0.9331 0.4940 0.028 Uiso 1 1 calc R . . H83B H 0.5168 0.8956 0.4184 0.028 Uiso 1 1 calc R . . C84 C 0.5515(3) 0.84362(15) 0.48648(15) 0.0178(6) Uani 1 1 d . . . H84A H 0.5179 0.8372 0.5260 0.021 Uiso 1 1 calc R . . H84B H 0.6437 0.8729 0.5073 0.021 Uiso 1 1 calc R . . C85 C 0.6011(3) 0.68613(14) 0.51883(15) 0.0157(5) Uani 1 1 d . . . H85 H 0.6792 0.6785 0.5431 0.019 Uiso 1 1 calc R . . C86 C 0.4915(3) 0.61196(15) 0.49028(15) 0.0190(6) Uani 1 1 d . . . H86A H 0.4089 0.6179 0.4708 0.023 Uiso 1 1 calc R . . H86B H 0.5089 0.5732 0.4505 0.023 Uiso 1 1 calc R . . C87 C 0.4823(3) 0.58849(16) 0.55213(16) 0.0218(6) Uani 1 1 d . . . H87A H 0.4123 0.5412 0.5335 0.026 Uiso 1 1 calc R . . H87B H 0.5637 0.5803 0.5697 0.026 Uiso 1 1 calc R . . C88 C 0.4566(3) 0.64666(16) 0.61512(17) 0.0264(7) Uani 1 1 d . . . H88A H 0.4573 0.6313 0.6554 0.032 Uiso 1 1 calc R . . H88B H 0.3707 0.6510 0.5992 0.032 Uiso 1 1 calc R . . C89 C 0.5588(3) 0.72148(16) 0.64171(16) 0.0250(7) Uani 1 1 d . . . H89A H 0.5373 0.7595 0.6801 0.030 Uiso 1 1 calc R . . H89B H 0.6432 0.7186 0.6630 0.030 Uiso 1 1 calc R . . C90 C 0.5675(3) 0.74411(15) 0.57953(15) 0.0178(6) Uani 1 1 d . . . H90A H 0.6342 0.7927 0.5981 0.021 Uiso 1 1 calc R . . H90B H 0.4843 0.7492 0.5596 0.021 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01401(10) 0.01092(10) 0.00829(11) 0.00340(9) 0.00237(8) 0.00474(8) P1 0.0188(3) 0.0127(3) 0.0095(3) 0.0043(3) 0.0030(3) 0.0063(3) Cl1 0.0205(3) 0.0156(3) 0.0142(3) 0.0080(3) 0.0052(3) 0.0069(3) N1 0.0183(11) 0.0128(11) 0.0135(12) 0.0050(10) 0.0014(9) 0.0057(9) N2 0.0183(11) 0.0110(11) 0.0075(11) 0.0000(9) 0.0019(9) 0.0039(9) N3 0.0193(11) 0.0112(11) 0.0136(12) 0.0033(10) 0.0021(9) 0.0032(9) N4 0.0135(10) 0.0149(11) 0.0099(11) 0.0033(9) 0.0028(9) 0.0056(9) B1 0.0180(14) 0.0118(14) 0.0121(15) 0.0041(12) 0.0021(12) 0.0058(12) C1 0.0177(13) 0.0133(13) 0.0085(13) 0.0002(11) 0.0015(10) 0.0042(10) C2 0.0284(15) 0.0166(14) 0.0178(15) 0.0054(12) 0.0028(12) 0.0100(12) C3 0.0211(14) 0.0218(15) 0.0249(17) 0.0072(13) 0.0035(12) 0.0124(12) C4 0.0206(14) 0.0152(14) 0.0142(14) 0.0007(11) 0.0028(11) 0.0082(11) C5 0.0159(13) 0.0228(15) 0.0200(16) 0.0014(13) 0.0056(11) 0.0052(11) C6 0.0228(14) 0.0189(14) 0.0186(15) 0.0056(12) 0.0086(12) 0.0023(12) C7 0.0203(13) 0.0153(13) 0.0098(13) 0.0017(11) 0.0029(11) 0.0045(11) C8 0.0131(12) 0.0160(13) 0.0128(14) 0.0044(11) 0.0044(10) 0.0061(10) C9 0.0255(15) 0.0122(13) 0.0225(16) 0.0075(12) 0.0048(12) 0.0032(11) C10 0.0257(15) 0.0132(14) 0.0222(16) 0.0020(12) 0.0028(12) 0.0027(12) C11 0.0160(13) 0.0155(14) 0.0162(15) 0.0009(12) 0.0029(11) 0.0050(11) C12 0.0162(13) 0.0197(15) 0.0162(15) -0.0008(12) -0.0004(11) 0.0048(11) C13 0.0186(13) 0.0236(15) 0.0126(14) 0.0043(12) 0.0029(11) 0.0076(12) C14 0.0159(13) 0.0201(14) 0.0117(14) 0.0056(12) 0.0042(10) 0.0080(11) C15 0.0324(16) 0.0122(13) 0.0146(14) 0.0054(12) 0.0067(12) 0.0094(12) C16 0.0341(17) 0.0183(15) 0.0260(17) 0.0115(13) 0.0111(14) 0.0080(13) C17 0.056(2) 0.0248(17) 0.039(2) 0.0190(16) 0.0306(18) 0.0180(16) C18 0.088(3) 0.0302(19) 0.029(2) 0.0206(17) 0.033(2) 0.029(2) C19 0.073(3) 0.0247(17) 0.0162(17) 0.0100(14) 0.0059(17) 0.0220(18) C20 0.0406(18) 0.0152(14) 0.0166(15) 0.0069(12) 0.0031(13) 0.0121(13) C21 0.0207(13) 0.0151(13) 0.0107(13) 0.0025(11) 0.0075(11) 0.0108(11) C22 0.0173(13) 0.0178(14) 0.0148(14) 0.0037(12) 0.0069(11) 0.0085(11) C23 0.0198(14) 0.0206(15) 0.0211(16) 0.0065(13) 0.0038(12) 0.0071(12) C24 0.0184(14) 0.0259(17) 0.0311(18) 0.0040(14) 0.0047(13) 0.0056(12) C25 0.0156(14) 0.0359(18) 0.0192(16) 0.0037(14) -0.0011(12) 0.0102(13) C26 0.0225(15) 0.0390(18) 0.0155(15) 0.0109(14) 0.0046(12) 0.0155(13) C27 0.0181(14) 0.0260(16) 0.0161(15) 0.0071(13) 0.0045(11) 0.0068(12) C28 0.0295(15) 0.0169(14) 0.0129(14) 0.0064(12) 0.0053(12) 0.0121(12) C29 0.0329(16) 0.0232(15) 0.0134(15) 0.0063(13) 0.0055(12) 0.0166(13) C30 0.050(2) 0.0331(18) 0.0176(16) 0.0110(14) 0.0090(14) 0.0295(16) C31 0.072(3) 0.0301(18) 0.0234(18) 0.0132(15) 0.0136(17) 0.0358(19) C32 0.062(2) 0.0165(15) 0.0223(17) 0.0060(14) 0.0106(16) 0.0191(16) C33 0.0409(18) 0.0169(14) 0.0133(15) 0.0044(12) 0.0063(13) 0.0146(13) C34 0.0231(14) 0.0147(13) 0.0127(14) 0.0053(12) 0.0056(11) 0.0054(11) C35 0.0261(15) 0.0213(15) 0.0171(15) 0.0059(13) 0.0082(12) 0.0086(12) C36 0.0303(17) 0.0295(17) 0.0309(19) 0.0114(15) 0.0156(14) 0.0087(14) C37 0.0415(19) 0.0312(18) 0.0264(18) 0.0119(15) 0.0223(15) 0.0098(15) C38 0.0455(19) 0.0282(17) 0.0151(16) 0.0104(14) 0.0130(14) 0.0137(15) C39 0.0292(15) 0.0218(15) 0.0116(14) 0.0066(12) 0.0069(12) 0.0095(12) C40 0.0193(13) 0.0137(13) 0.0081(13) 0.0019(11) 0.0007(10) 0.0026(11) C41 0.0254(15) 0.0172(14) 0.0169(15) 0.0063(12) 0.0042(12) 0.0005(12) C42 0.0241(15) 0.0283(17) 0.0217(17) 0.0082(14) 0.0046(13) -0.0034(13) C43 0.0199(15) 0.0350(18) 0.0225(17) 0.0077(15) 0.0028(12) 0.0030(13) C44 0.0209(14) 0.0308(17) 0.0153(15) 0.0091(13) 0.0011(11) 0.0079(12) C45 0.0181(13) 0.0179(14) 0.0108(14) 0.0040(12) 0.0022(11) 0.0026(11) Ru2 0.01320(10) 0.01003(10) 0.00864(11) 0.00342(8) 0.00205(8) 0.00384(8) P2 0.0146(3) 0.0115(3) 0.0102(3) 0.0028(3) 0.0023(3) 0.0032(3) Cl2 0.0159(3) 0.0154(3) 0.0149(3) 0.0082(3) 0.0027(2) 0.0054(2) N5 0.0205(12) 0.0166(12) 0.0145(12) 0.0072(10) 0.0056(9) 0.0091(9) N6 0.0149(11) 0.0136(11) 0.0101(11) 0.0031(9) 0.0026(9) 0.0035(9) N7 0.0158(11) 0.0187(12) 0.0147(12) 0.0084(10) 0.0026(9) 0.0075(9) N8 0.0139(10) 0.0145(11) 0.0144(12) 0.0068(10) 0.0043(9) 0.0054(9) B2 0.0163(14) 0.0107(14) 0.0138(15) 0.0053(12) 0.0040(12) 0.0069(11) C46 0.0147(12) 0.0141(13) 0.0127(14) 0.0044(11) 0.0041(10) 0.0029(10) C47 0.0287(16) 0.0238(15) 0.0239(16) 0.0132(14) 0.0109(13) 0.0165(13) C48 0.0324(16) 0.0225(16) 0.0252(17) 0.0086(14) 0.0141(13) 0.0165(13) C49 0.0190(13) 0.0158(14) 0.0165(15) 0.0031(12) 0.0058(11) 0.0051(11) C50 0.0210(14) 0.0227(15) 0.0125(14) 0.0008(12) 0.0059(11) 0.0046(12) C51 0.0209(14) 0.0237(15) 0.0096(14) 0.0054(12) 0.0036(11) 0.0025(12) C52 0.0166(13) 0.0172(14) 0.0141(14) 0.0074(12) 0.0027(11) 0.0028(11) C53 0.0163(13) 0.0180(14) 0.0130(14) 0.0065(12) 0.0050(10) 0.0073(11) C54 0.0233(14) 0.0264(16) 0.0165(15) 0.0109(13) 0.0030(12) 0.0111(12) C55 0.0182(14) 0.0265(16) 0.0218(16) 0.0081(13) 0.0004(12) 0.0087(12) C56 0.0156(13) 0.0185(14) 0.0171(15) 0.0037(12) 0.0033(11) 0.0066(11) C57 0.0154(13) 0.0183(15) 0.0270(17) 0.0043(13) 0.0020(12) 0.0017(11) C58 0.0174(13) 0.0150(14) 0.0288(17) 0.0093(13) 0.0076(12) 0.0038(11) C59 0.0161(13) 0.0147(13) 0.0185(14) 0.0065(12) 0.0076(11) 0.0095(11) C60 0.0190(13) 0.0207(14) 0.0145(14) 0.0093(12) 0.0031(11) 0.0098(11) C61 0.0253(15) 0.0193(14) 0.0171(15) 0.0093(12) 0.0057(12) 0.0095(12) C62 0.0338(17) 0.0254(16) 0.0161(15) 0.0102(13) 0.0082(13) 0.0128(13) C63 0.0324(16) 0.0282(17) 0.0258(17) 0.0194(15) 0.0133(13) 0.0130(14) C64 0.0279(15) 0.0184(15) 0.0263(17) 0.0138(13) 0.0067(13) 0.0081(12) C65 0.0241(14) 0.0167(14) 0.0155(14) 0.0064(12) 0.0045(11) 0.0087(11) C66 0.0123(12) 0.0144(13) 0.0131(13) 0.0052(11) 0.0011(10) 0.0040(10) C67 0.0109(12) 0.0180(14) 0.0134(14) 0.0042(11) 0.0024(10) 0.0054(10) C68 0.0181(13) 0.0187(14) 0.0132(14) 0.0044(12) 0.0057(11) 0.0073(11) C69 0.0198(14) 0.0161(14) 0.0202(15) 0.0041(12) 0.0081(12) 0.0045(11) C70 0.0163(13) 0.0190(15) 0.0190(16) -0.0034(12) 0.0043(11) 0.0026(11) C71 0.0185(14) 0.0282(16) 0.0128(14) 0.0019(13) 0.0019(11) 0.0091(12) C72 0.0190(13) 0.0202(14) 0.0142(14) 0.0056(12) 0.0026(11) 0.0087(11) C73 0.0160(13) 0.0143(13) 0.0123(14) 0.0005(11) 0.0033(10) 0.0016(10) C74 0.0241(14) 0.0133(13) 0.0180(15) 0.0033(12) 0.0080(12) 0.0055(11) C75 0.0308(17) 0.0158(15) 0.0285(18) -0.0004(13) 0.0125(14) 0.0041(13) C76 0.0305(17) 0.0252(17) 0.0188(17) -0.0061(14) 0.0098(13) -0.0002(13) C77 0.0258(16) 0.0321(18) 0.0125(15) -0.0010(13) 0.0024(12) -0.0034(13) C78 0.0203(14) 0.0209(15) 0.0135(14) 0.0042(12) 0.0018(11) 0.0011(11) C79 0.0174(13) 0.0154(13) 0.0123(14) 0.0048(11) 0.0018(10) 0.0044(11) C80 0.0161(13) 0.0219(15) 0.0259(17) 0.0101(13) 0.0014(12) 0.0039(11) C81 0.0145(14) 0.0352(18) 0.0320(18) 0.0179(15) -0.0003(12) 0.0053(13) C82 0.0189(14) 0.0345(18) 0.042(2) 0.0262(17) 0.0104(14) 0.0141(13) C83 0.0226(15) 0.0234(15) 0.0335(18) 0.0177(14) 0.0116(13) 0.0112(12) C84 0.0175(13) 0.0171(14) 0.0190(15) 0.0067(12) 0.0062(11) 0.0065(11) C85 0.0197(13) 0.0130(13) 0.0148(14) 0.0064(11) 0.0059(11) 0.0039(11) C86 0.0235(14) 0.0130(13) 0.0171(15) 0.0048(12) 0.0065(12) 0.0014(11) C87 0.0288(15) 0.0146(14) 0.0216(16) 0.0068(12) 0.0103(13) 0.0049(12) C88 0.0395(18) 0.0200(15) 0.0235(17) 0.0106(13) 0.0174(14) 0.0071(13) C89 0.0410(18) 0.0181(15) 0.0161(15) 0.0056(13) 0.0139(13) 0.0080(13) C90 0.0234(14) 0.0120(13) 0.0170(15) 0.0050(12) 0.0078(11) 0.0042(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 Ru1 C21 1.885(3) . ? Ru1 N4 2.185(2) . ? Ru1 N2 2.234(2) . ? Ru1 P1 2.3640(7) . ? Ru1 Cl1 2.4128(6) . ? Ru1 H1 1.64(3) . ? P1 C28 1.852(3) . ? P1 C40 1.860(3) . ? P1 C34 1.876(3) . ? N1 C1 1.366(3) . ? N1 C2 1.394(3) . ? N1 B1 1.539(4) . ? N2 C1 1.344(3) . ? N2 C7 1.345(3) . ? N3 C8 1.369(3) . ? N3 C9 1.392(3) . ? N3 B1 1.528(4) . ? N4 C14 1.344(3) . ? N4 C8 1.349(3) . ? B1 C15 1.606(4) . ? B1 H1 1.25(3) . ? C1 C4 1.421(4) . ? C2 C3 1.362(4) . ? C2 H2A 0.9500 . ? C3 C4 1.433(4) . ? C3 H3 0.9500 . ? C4 C5 1.394(4) . ? C5 C6 1.380(4) . ? C5 H5 0.9500 . ? C6 C7 1.395(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C11 1.407(4) . ? C9 C10 1.359(4) . ? C9 H9 0.9500 . ? C10 C11 1.434(4) . ? C10 H10 0.9500 . ? C11 C12 1.394(4) . ? C12 C13 1.379(4) . ? C12 H12 0.9500 . ? C13 C14 1.398(4) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.393(4) . ? C15 C16 1.400(4) . ? C16 C17 1.392(4) . ? C16 H16 0.9500 . ? C17 C18 1.378(5) . ? C17 H17 0.9500 . ? C18 C19 1.376(6) . ? C18 H18 0.9500 . ? C19 C20 1.398(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.459(4) . ? C21 H21 0.9500 . ? C22 C27 1.402(4) . ? C22 C23 1.409(4) . ? C23 C24 1.384(4) . ? C23 H23 0.9500 . ? C24 C25 1.386(5) . ? C24 H24 0.9500 . ? C25 C26 1.378(4) . ? C25 H25 0.9500 . ? C26 C27 1.390(4) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.540(4) . ? C28 C33 1.541(4) . ? C28 H28 1.0000 . ? C29 C30 1.523(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.524(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.519(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.533(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.542(4) . ? C34 C39 1.545(4) . ? C34 H34 1.0000 . ? C35 C36 1.524(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.528(5) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.519(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.534(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C45 1.534(4) . ? C40 C41 1.539(4) . ? C40 H40 1.0000 . ? C41 C42 1.534(4) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.517(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.518(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.528(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? Ru2 C66 1.888(3) . ? Ru2 N8 2.163(2) . ? Ru2 N6 2.245(2) . ? Ru2 P2 2.3675(7) . ? Ru2 Cl2 2.3951(6) . ? Ru2 H2 1.68(3) . ? P2 C73 1.857(3) . ? P2 C79 1.855(3) . ? P2 C85 1.880(3) . ? N5 C46 1.372(3) . ? N5 C47 1.385(4) . ? N5 B2 1.535(4) . ? N6 C46 1.342(3) . ? N6 C52 1.346(3) . ? N7 C53 1.367(3) . ? N7 C54 1.393(3) . ? N7 B2 1.541(4) . ? N8 C53 1.344(3) . ? N8 C59 1.348(3) . ? B2 C60 1.605(4) . ? B2 H2 1.26(3) . ? C46 C49 1.422(4) . ? C47 C48 1.363(4) . ? C47 H47 0.9500 . ? C48 C49 1.427(4) . ? C48 H48 0.9500 . ? C49 C50 1.394(4) . ? C50 C51 1.381(4) . ? C50 H50 0.9500 . ? C51 C52 1.395(4) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C56 1.410(4) . ? C54 C55 1.362(4) . ? C54 H54 0.9500 . ? C55 C56 1.433(4) . ? C55 H55 0.9500 . ? C56 C57 1.395(4) . ? C57 C58 1.380(4) . ? C57 H57 0.9500 . ? C58 C59 1.395(4) . ? C58 H58 0.9500 . ? C59 H59 0.9500 . ? C60 C65 1.398(4) . ? C60 C61 1.405(4) . ? C61 C62 1.388(4) . ? C61 H61 0.9500 . ? C62 C63 1.386(4) . ? C62 H62 0.9500 . ? C63 C64 1.382(4) . ? C63 H63 0.9500 . ? C64 C65 1.390(4) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 C67 1.458(4) . ? C66 H66 0.9500 . ? C67 C68 1.404(4) . ? C67 C72 1.406(4) . ? C68 C69 1.384(4) . ? C68 H68 0.9500 . ? C69 C70 1.383(4) . ? C69 H69 0.9500 . ? C70 C71 1.390(4) . ? C70 H70 0.9500 . ? C71 C72 1.383(4) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C74 1.533(4) . ? C73 C78 1.542(4) . ? C73 H73 1.0000 . ? C74 C75 1.529(4) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.521(4) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.522(5) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.530(4) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C84 1.537(4) . ? C79 C80 1.538(4) . ? C79 H79 1.0000 . ? C80 C81 1.535(4) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.514(5) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.522(4) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.535(4) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C90 1.540(4) . ? C85 C86 1.552(4) . ? C85 H85 1.0000 . ? C86 C87 1.531(4) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.524(4) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 C89 1.526(4) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.527(4) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? 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 C21 Ru1 N4 82.71(10) . . ? C21 Ru1 N2 161.00(10) . . ? N4 Ru1 N2 82.84(8) . . ? C21 Ru1 P1 90.83(8) . . ? N4 Ru1 P1 173.40(6) . . ? N2 Ru1 P1 103.18(6) . . ? C21 Ru1 Cl1 105.59(8) . . ? N4 Ru1 Cl1 91.36(6) . . ? N2 Ru1 Cl1 87.00(6) . . ? P1 Ru1 Cl1 91.66(2) . . ? C21 Ru1 H1 83.4(10) . . ? N4 Ru1 H1 92.3(10) . . ? N2 Ru1 H1 85.0(10) . . ? P1 Ru1 H1 85.6(10) . . ? Cl1 Ru1 H1 170.7(10) . . ? C28 P1 C40 103.45(13) . . ? C28 P1 C34 108.71(13) . . ? C40 P1 C34 102.72(12) . . ? C28 P1 Ru1 113.05(9) . . ? C40 P1 Ru1 114.35(9) . . ? C34 P1 Ru1 113.58(9) . . ? C1 N1 C2 105.7(2) . . ? C1 N1 B1 127.4(2) . . ? C2 N1 B1 126.4(2) . . ? C1 N2 C7 115.0(2) . . ? C1 N2 Ru1 116.77(17) . . ? C7 N2 Ru1 128.15(18) . . ? C8 N3 C9 105.9(2) . . ? C8 N3 B1 124.7(2) . . ? C9 N3 B1 126.9(2) . . ? C14 N4 C8 115.1(2) . . ? C14 N4 Ru1 128.20(18) . . ? C8 N4 Ru1 114.95(17) . . ? N3 B1 N1 111.7(2) . . ? N3 B1 C15 113.1(2) . . ? N1 B1 C15 116.0(2) . . ? N3 B1 H1 109.0(13) . . ? N1 B1 H1 105.3(13) . . ? C15 B1 H1 100.6(13) . . ? N2 C1 N1 123.9(2) . . ? N2 C1 C4 125.6(2) . . ? N1 C1 C4 110.5(2) . . ? C3 C2 N1 111.8(3) . . ? C3 C2 H2A 124.1 . . ? N1 C2 H2A 124.1 . . ? C2 C3 C4 106.6(3) . . ? C2 C3 H3 126.7 . . ? C4 C3 H3 126.7 . . ? C5 C4 C1 117.3(3) . . ? C5 C4 C3 137.3(3) . . ? C1 C4 C3 105.4(2) . . ? C6 C5 C4 117.8(3) . . ? C6 C5 H5 121.1 . . ? C4 C5 H5 121.1 . . ? C5 C6 C7 120.6(3) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 . . ? N2 C7 C6 123.8(3) . . ? N2 C7 H7 118.1 . . ? C6 C7 H7 118.1 . . ? N4 C8 N3 123.2(2) . . ? N4 C8 C11 126.2(2) . . ? N3 C8 C11 110.6(2) . . ? C10 C9 N3 111.2(3) . . ? C10 C9 H9 124.4 . . ? N3 C9 H9 124.4 . . ? C9 C10 C11 106.9(2) . . ? C9 C10 H10 126.5 . . ? C11 C10 H10 126.5 . . ? C12 C11 C8 117.0(3) . . ? C12 C11 C10 137.6(3) . . ? C8 C11 C10 105.4(2) . . ? C13 C12 C11 117.5(3) . . ? C13 C12 H12 121.2 . . ? C11 C12 H12 121.2 . . ? C12 C13 C14 121.4(3) . . ? C12 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? N4 C14 C13 122.7(3) . . ? N4 C14 H14 118.7 . . ? C13 C14 H14 118.7 . . ? C20 C15 C16 116.9(3) . . ? C20 C15 B1 122.8(3) . . ? C16 C15 B1 119.9(3) . . ? C17 C16 C15 122.0(3) . . ? C17 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C18 C17 C16 119.9(3) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 119.2(3) . . ? C19 C18 H18 120.4 . . ? C17 C18 H18 120.4 . . ? C18 C19 C20 121.1(3) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.4 . . ? C15 C20 C19 120.8(3) . . ? C15 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C22 C21 Ru1 130.0(2) . . ? C22 C21 H21 115.0 . . ? Ru1 C21 H21 115.0 . . ? C27 C22 C23 118.3(3) . . ? C27 C22 C21 122.3(2) . . ? C23 C22 C21 119.4(2) . . ? C24 C23 C22 120.7(3) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 119.9(3) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C26 C25 C24 120.4(3) . . ? C26 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C25 C26 C27 120.3(3) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C26 C27 C22 120.4(3) . . ? C26 C27 H27 119.8 . . ? C22 C27 H27 119.8 . . ? C29 C28 C33 109.7(2) . . ? C29 C28 P1 114.5(2) . . ? C33 C28 P1 116.22(19) . . ? C29 C28 H28 105.1 . . ? C33 C28 H28 105.1 . . ? P1 C28 H28 105.1 . . ? C30 C29 C28 109.7(3) . . ? C30 C29 H29A 109.7 . . ? C28 C29 H29A 109.7 . . ? C30 C29 H29B 109.7 . . ? C28 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C29 C30 C31 111.1(2) . . ? C29 C30 H30A 109.4 . . ? C31 C30 H30A 109.4 . . ? C29 C30 H30B 109.4 . . ? C31 C30 H30B 109.4 . . ? H30A C30 H30B 108.0 . . ? C32 C31 C30 111.3(3) . . ? C32 C31 H31A 109.4 . . ? C30 C31 H31A 109.4 . . ? C32 C31 H31B 109.4 . . ? C30 C31 H31B 109.4 . . ? H31A C31 H31B 108.0 . . ? C31 C32 C33 111.9(3) . . ? C31 C32 H32A 109.2 . . ? C33 C32 H32A 109.2 . . ? C31 C32 H32B 109.2 . . ? C33 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? C32 C33 C28 110.2(2) . . ? C32 C33 H33A 109.6 . . ? C28 C33 H33A 109.6 . . ? C32 C33 H33B 109.6 . . ? C28 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? C35 C34 C39 107.3(2) . . ? C35 C34 P1 114.18(19) . . ? C39 C34 P1 117.22(19) . . ? C35 C34 H34 105.7 . . ? C39 C34 H34 105.7 . . ? P1 C34 H34 105.7 . . ? C36 C35 C34 111.3(2) . . ? C36 C35 H35A 109.4 . . ? C34 C35 H35A 109.4 . . ? C36 C35 H35B 109.4 . . ? C34 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? C35 C36 C37 110.4(3) . . ? C35 C36 H36A 109.6 . . ? C37 C36 H36A 109.6 . . ? C35 C36 H36B 109.6 . . ? C37 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C38 C37 C36 111.5(3) . . ? C38 C37 H37A 109.3 . . ? C36 C37 H37A 109.3 . . ? C38 C37 H37B 109.3 . . ? C36 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? C37 C38 C39 112.7(3) . . ? C37 C38 H38A 109.1 . . ? C39 C38 H38A 109.1 . . ? C37 C38 H38B 109.1 . . ? C39 C38 H38B 109.1 . . ? H38A C38 H38B 107.8 . . ? C38 C39 C34 110.5(2) . . ? C38 C39 H39A 109.6 . . ? C34 C39 H39A 109.6 . . ? C38 C39 H39B 109.6 . . ? C34 C39 H39B 109.6 . . ? H39A C39 H39B 108.1 . . ? C45 C40 C41 111.6(2) . . ? C45 C40 P1 109.39(18) . . ? C41 C40 P1 112.51(18) . . ? C45 C40 H40 107.7 . . ? C41 C40 H40 107.7 . . ? P1 C40 H40 107.7 . . ? C42 C41 C40 110.7(2) . . ? C42 C41 H41A 109.5 . . ? C40 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 108.1 . . ? C43 C42 C41 112.2(2) . . ? C43 C42 H42A 109.2 . . ? C41 C42 H42A 109.2 . . ? C43 C42 H42B 109.2 . . ? C41 C42 H42B 109.2 . . ? H42A C42 H42B 107.9 . . ? C42 C43 C44 110.2(3) . . ? C42 C43 H43A 109.6 . . ? C44 C43 H43A 109.6 . . ? C42 C43 H43B 109.6 . . ? C44 C43 H43B 109.6 . . ? H43A C43 H43B 108.1 . . ? C43 C44 C45 111.0(2) . . ? C43 C44 H44A 109.4 . . ? C45 C44 H44A 109.4 . . ? C43 C44 H44B 109.4 . . ? C45 C44 H44B 109.4 . . ? H44A C44 H44B 108.0 . . ? C44 C45 C40 113.5(2) . . ? C44 C45 H45A 108.9 . . ? C40 C45 H45A 108.9 . . ? C44 C45 H45B 108.9 . . ? C40 C45 H45B 108.9 . . ? H45A C45 H45B 107.7 . . ? C66 Ru2 N8 87.08(10) . . ? C66 Ru2 N6 162.23(9) . . ? N8 Ru2 N6 80.82(8) . . ? C66 Ru2 P2 89.49(8) . . ? N8 Ru2 P2 176.57(6) . . ? N6 Ru2 P2 102.51(6) . . ? C66 Ru2 Cl2 104.40(8) . . ? N8 Ru2 Cl2 89.88(6) . . ? N6 Ru2 Cl2 88.64(6) . . ? P2 Ru2 Cl2 91.02(2) . . ? C66 Ru2 H2 83.8(10) . . ? N8 Ru2 H2 96.2(10) . . ? N6 Ru2 H2 84.7(10) . . ? P2 Ru2 H2 83.3(10) . . ? Cl2 Ru2 H2 170.1(10) . . ? C73 P2 C79 102.08(12) . . ? C73 P2 C85 102.68(12) . . ? C79 P2 C85 109.13(13) . . ? C73 P2 Ru2 115.17(9) . . ? C79 P2 Ru2 112.79(9) . . ? C85 P2 Ru2 113.90(9) . . ? C46 N5 C47 106.1(2) . . ? C46 N5 B2 125.3(2) . . ? C47 N5 B2 128.0(2) . . ? C46 N6 C52 115.0(2) . . ? C46 N6 Ru2 116.71(17) . . ? C52 N6 Ru2 128.34(18) . . ? C53 N7 C54 105.7(2) . . ? C53 N7 B2 125.3(2) . . ? C54 N7 B2 127.0(2) . . ? C53 N8 C59 115.1(2) . . ? C53 N8 Ru2 115.75(17) . . ? C59 N8 Ru2 128.34(18) . . ? N5 B2 N7 112.0(2) . . ? N5 B2 C60 115.7(2) . . ? N7 B2 C60 112.0(2) . . ? N5 B2 H2 103.7(13) . . ? N7 B2 H2 114.4(13) . . ? C60 B2 H2 97.9(13) . . ? N6 C46 N5 124.3(2) . . ? N6 C46 C49 125.9(2) . . ? N5 C46 C49 109.7(2) . . ? C48 C47 N5 111.8(3) . . ? C48 C47 H47 124.1 . . ? N5 C47 H47 124.1 . . ? C47 C48 C49 106.6(3) . . ? C47 C48 H48 126.7 . . ? C49 C48 H48 126.7 . . ? C50 C49 C46 116.9(3) . . ? C50 C49 C48 137.3(3) . . ? C46 C49 C48 105.8(2) . . ? C51 C50 C49 117.8(3) . . ? C51 C50 H50 121.1 . . ? C49 C50 H50 121.1 . . ? C50 C51 C52 120.9(3) . . ? C50 C51 H51 119.6 . . ? C52 C51 H51 119.6 . . ? N6 C52 C51 123.4(3) . . ? N6 C52 H52 118.3 . . ? C51 C52 H52 118.3 . . ? N8 C53 N7 123.2(2) . . ? N8 C53 C56 126.0(2) . . ? N7 C53 C56 110.7(2) . . ? C55 C54 N7 111.5(3) . . ? C55 C54 H54 124.3 . . ? N7 C54 H54 124.3 . . ? C54 C55 C56 106.7(2) . . ? C54 C55 H55 126.7 . . ? C56 C55 H55 126.7 . . ? C57 C56 C53 116.9(3) . . ? C57 C56 C55 137.7(3) . . ? C53 C56 C55 105.4(2) . . ? C58 C57 C56 118.2(3) . . ? C58 C57 H57 120.9 . . ? C56 C57 H57 120.9 . . ? C57 C58 C59 120.5(3) . . ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 . . ? N8 C59 C58 123.3(2) . . ? N8 C59 H59 118.4 . . ? C58 C59 H59 118.4 . . ? C65 C60 C61 116.9(3) . . ? C65 C60 B2 123.7(2) . . ? C61 C60 B2 119.0(2) . . ? C62 C61 C60 121.6(3) . . ? C62 C61 H61 119.2 . . ? C60 C61 H61 119.2 . . ? C63 C62 C61 120.2(3) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C64 C63 C62 119.4(3) . . ? C64 C63 H63 120.3 . . ? C62 C63 H63 120.3 . . ? C63 C64 C65 120.3(3) . . ? C63 C64 H64 119.8 . . ? C65 C64 H64 119.8 . . ? C64 C65 C60 121.6(3) . . ? C64 C65 H65 119.2 . . ? C60 C65 H65 119.2 . . ? C67 C66 Ru2 132.6(2) . . ? C67 C66 H66 113.7 . . ? Ru2 C66 H66 113.7 . . ? C68 C67 C72 118.0(3) . . ? C68 C67 C66 123.5(2) . . ? C72 C67 C66 118.5(2) . . ? C69 C68 C67 120.4(3) . . ? C69 C68 H68 119.8 . . ? C67 C68 H68 119.8 . . ? C68 C69 C70 120.4(3) . . ? C68 C69 H69 119.8 . . ? C70 C69 H69 119.8 . . ? C69 C70 C71 120.6(3) . . ? C69 C70 H70 119.7 . . ? C71 C70 H70 119.7 . . ? C72 C71 C70 119.1(3) . . ? C72 C71 H71 120.5 . . ? C70 C71 H71 120.5 . . ? C71 C72 C67 121.5(3) . . ? C71 C72 H72 119.2 . . ? C67 C72 H72 119.2 . . ? C74 C73 C78 110.4(2) . . ? C74 C73 P2 111.67(18) . . ? C78 C73 P2 112.41(19) . . ? C74 C73 H73 107.4 . . ? C78 C73 H73 107.4 . . ? P2 C73 H73 107.4 . . ? C75 C74 C73 111.8(2) . . ? C75 C74 H74A 109.3 . . ? C73 C74 H74A 109.3 . . ? C75 C74 H74B 109.3 . . ? C73 C74 H74B 109.3 . . ? H74A C74 H74B 107.9 . . ? C76 C75 C74 110.4(3) . . ? C76 C75 H75A 109.6 . . ? C74 C75 H75A 109.6 . . ? C76 C75 H75B 109.6 . . ? C74 C75 H75B 109.6 . . ? H75A C75 H75B 108.1 . . ? C75 C76 C77 111.0(3) . . ? C75 C76 H76A 109.4 . . ? C77 C76 H76A 109.4 . . ? C75 C76 H76B 109.4 . . ? C77 C76 H76B 109.4 . . ? H76A C76 H76B 108.0 . . ? C76 C77 C78 112.4(3) . . ? C76 C77 H77A 109.1 . . ? C78 C77 H77A 109.1 . . ? C76 C77 H77B 109.1 . . ? C78 C77 H77B 109.1 . . ? H77A C77 H77B 107.9 . . ? C77 C78 C73 111.1(2) . . ? C77 C78 H78A 109.4 . . ? C73 C78 H78A 109.4 . . ? C77 C78 H78B 109.4 . . ? C73 C78 H78B 109.4 . . ? H78A C78 H78B 108.0 . . ? C84 C79 C80 110.2(2) . . ? C84 C79 P2 116.10(18) . . ? C80 C79 P2 116.75(19) . . ? C84 C79 H79 104.0 . . ? C80 C79 H79 104.0 . . ? P2 C79 H79 104.0 . . ? C81 C80 C79 108.9(2) . . ? C81 C80 H80A 109.9 . . ? C79 C80 H80A 109.9 . . ? C81 C80 H80B 109.9 . . ? C79 C80 H80B 109.9 . . ? H80A C80 H80B 108.3 . . ? C82 C81 C80 110.9(3) . . ? C82 C81 H81A 109.5 . . ? C80 C81 H81A 109.5 . . ? C82 C81 H81B 109.5 . . ? C80 C81 H81B 109.5 . . ? H81A C81 H81B 108.0 . . ? C81 C82 C83 110.8(2) . . ? C81 C82 H82A 109.5 . . ? C83 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? C83 C82 H82B 109.5 . . ? H82A C82 H82B 108.1 . . ? C82 C83 C84 110.6(2) . . ? C82 C83 H83A 109.5 . . ? C84 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? C84 C83 H83B 109.5 . . ? H83A C83 H83B 108.1 . . ? C83 C84 C79 110.3(2) . . ? C83 C84 H84A 109.6 . . ? C79 C84 H84A 109.6 . . ? C83 C84 H84B 109.6 . . ? C79 C84 H84B 109.6 . . ? H84A C84 H84B 108.1 . . ? C90 C85 C86 107.2(2) . . ? C90 C85 P2 113.45(18) . . ? C86 C85 P2 117.35(19) . . ? C90 C85 H85 106.0 . . ? C86 C85 H85 106.0 . . ? P2 C85 H85 106.0 . . ? C87 C86 C85 109.7(2) . . ? C87 C86 H86A 109.7 . . ? C85 C86 H86A 109.7 . . ? C87 C86 H86B 109.7 . . ? C85 C86 H86B 109.7 . . ? H86A C86 H86B 108.2 . . ? C88 C87 C86 111.8(2) . . ? C88 C87 H87A 109.3 . . ? C86 C87 H87A 109.3 . . ? C88 C87 H87B 109.3 . . ? C86 C87 H87B 109.3 . . ? H87A C87 H87B 107.9 . . ? C87 C88 C89 110.3(2) . . ? C87 C88 H88A 109.6 . . ? C89 C88 H88A 109.6 . . ? C87 C88 H88B 109.6 . . ? C89 C88 H88B 109.6 . . ? H88A C88 H88B 108.1 . . ? C90 C89 C88 111.0(2) . . ? C90 C89 H89A 109.4 . . ? C88 C89 H89A 109.4 . . ? C90 C89 H89B 109.4 . . ? C88 C89 H89B 109.4 . . ? H89A C89 H89B 108.0 . . ? C89 C90 C85 110.8(2) . . ? C89 C90 H90A 109.5 . . ? C85 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? C85 C90 H90B 109.5 . . ? H90A C90 H90B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C21 Ru1 P1 C28 84.05(13) . . . . ? N4 Ru1 P1 C28 95.6(5) . . . . ? N2 Ru1 P1 C28 -108.88(12) . . . . ? Cl1 Ru1 P1 C28 -21.57(11) . . . . ? C21 Ru1 P1 C40 -157.90(12) . . . . ? N4 Ru1 P1 C40 -146.4(5) . . . . ? N2 Ru1 P1 C40 9.16(11) . . . . ? Cl1 Ru1 P1 C40 96.47(9) . . . . ? C21 Ru1 P1 C34 -40.43(12) . . . . ? N4 Ru1 P1 C34 -28.9(5) . . . . ? N2 Ru1 P1 C34 126.63(11) . . . . ? Cl1 Ru1 P1 C34 -146.06(10) . . . . ? C21 Ru1 N2 C1 35.6(4) . . . . ? N4 Ru1 N2 C1 76.29(19) . . . . ? P1 Ru1 N2 C1 -100.96(18) . . . . ? Cl1 Ru1 N2 C1 168.04(18) . . . . ? C21 Ru1 N2 C7 -140.2(3) . . . . ? N4 Ru1 N2 C7 -99.5(2) . . . . ? P1 Ru1 N2 C7 83.2(2) . . . . ? Cl1 Ru1 N2 C7 -7.8(2) . . . . ? C21 Ru1 N4 C14 -95.5(2) . . . . ? N2 Ru1 N4 C14 96.9(2) . . . . ? P1 Ru1 N4 C14 -107.1(5) . . . . ? Cl1 Ru1 N4 C14 10.1(2) . . . . ? C21 Ru1 N4 C8 68.70(19) . . . . ? N2 Ru1 N4 C8 -98.94(18) . . . . ? P1 Ru1 N4 C8 57.1(6) . . . . ? Cl1 Ru1 N4 C8 174.25(17) . . . . ? C8 N3 B1 N1 68.4(3) . . . . ? C9 N3 B1 N1 -91.0(3) . . . . ? C8 N3 B1 C15 -158.6(2) . . . . ? C9 N3 B1 C15 42.0(4) . . . . ? C1 N1 B1 N3 -89.8(3) . . . . ? C2 N1 B1 N3 81.5(3) . . . . ? C1 N1 B1 C15 138.7(3) . . . . ? C2 N1 B1 C15 -50.0(4) . . . . ? C7 N2 C1 N1 179.5(2) . . . . ? Ru1 N2 C1 N1 3.1(3) . . . . ? C7 N2 C1 C4 -1.1(4) . . . . ? Ru1 N2 C1 C4 -177.5(2) . . . . ? C2 N1 C1 N2 -179.3(2) . . . . ? B1 N1 C1 N2 -6.6(4) . . . . ? C2 N1 C1 C4 1.2(3) . . . . ? B1 N1 C1 C4 174.0(2) . . . . ? C1 N1 C2 C3 -0.9(3) . . . . ? B1 N1 C2 C3 -173.8(3) . . . . ? N1 C2 C3 C4 0.3(3) . . . . ? N2 C1 C4 C5 0.6(4) . . . . ? N1 C1 C4 C5 -180.0(2) . . . . ? N2 C1 C4 C3 179.5(3) . . . . ? N1 C1 C4 C3 -1.1(3) . . . . ? C2 C3 C4 C5 179.0(3) . . . . ? C2 C3 C4 C1 0.5(3) . . . . ? C1 C4 C5 C6 0.1(4) . . . . ? C3 C4 C5 C6 -178.3(3) . . . . ? C4 C5 C6 C7 -0.2(4) . . . . ? C1 N2 C7 C6 1.1(4) . . . . ? Ru1 N2 C7 C6 176.9(2) . . . . ? C5 C6 C7 N2 -0.5(4) . . . . ? C14 N4 C8 N3 -179.7(2) . . . . ? Ru1 N4 C8 N3 14.0(3) . . . . ? C14 N4 C8 C11 1.7(4) . . . . ? Ru1 N4 C8 C11 -164.6(2) . . . . ? C9 N3 C8 N4 179.3(2) . . . . ? B1 N3 C8 N4 16.3(4) . . . . ? C9 N3 C8 C11 -1.9(3) . . . . ? B1 N3 C8 C11 -164.9(2) . . . . ? C8 N3 C9 C10 2.2(3) . . . . ? B1 N3 C9 C10 164.7(3) . . . . ? N3 C9 C10 C11 -1.6(3) . . . . ? N4 C8 C11 C12 -1.3(4) . . . . ? N3 C8 C11 C12 179.9(2) . . . . ? N4 C8 C11 C10 179.7(3) . . . . ? N3 C8 C11 C10 0.9(3) . . . . ? C9 C10 C11 C12 -178.2(3) . . . . ? C9 C10 C11 C8 0.4(3) . . . . ? C8 C11 C12 C13 -0.1(4) . . . . ? C10 C11 C12 C13 178.5(3) . . . . ? C11 C12 C13 C14 0.9(4) . . . . ? C8 N4 C14 C13 -0.8(4) . . . . ? Ru1 N4 C14 C13 163.3(2) . . . . ? C12 C13 C14 N4 -0.4(4) . . . . ? N3 B1 C15 C20 -149.0(3) . . . . ? N1 B1 C15 C20 -18.1(4) . . . . ? N3 B1 C15 C16 38.5(4) . . . . ? N1 B1 C15 C16 169.4(2) . . . . ? C20 C15 C16 C17 -1.0(4) . . . . ? B1 C15 C16 C17 171.9(3) . . . . ? C15 C16 C17 C18 -0.1(5) . . . . ? C16 C17 C18 C19 0.9(5) . . . . ? C17 C18 C19 C20 -0.6(5) . . . . ? C16 C15 C20 C19 1.3(4) . . . . ? B1 C15 C20 C19 -171.4(3) . . . . ? C18 C19 C20 C15 -0.5(5) . . . . ? N4 Ru1 C21 C22 45.6(2) . . . . ? N2 Ru1 C21 C22 86.3(4) . . . . ? P1 Ru1 C21 C22 -135.7(2) . . . . ? Cl1 Ru1 C21 C22 -43.8(3) . . . . ? Ru1 C21 C22 C27 39.4(4) . . . . ? Ru1 C21 C22 C23 -141.2(2) . . . . ? C27 C22 C23 C24 -1.0(4) . . . . ? C21 C22 C23 C24 179.6(3) . . . . ? C22 C23 C24 C25 2.5(5) . . . . ? C23 C24 C25 C26 -1.8(5) . . . . ? C24 C25 C26 C27 -0.4(5) . . . . ? C25 C26 C27 C22 1.9(5) . . . . ? C23 C22 C27 C26 -1.2(4) . . . . ? C21 C22 C27 C26 178.2(3) . . . . ? C40 P1 C28 C29 -179.6(2) . . . . ? C34 P1 C28 C29 71.7(2) . . . . ? Ru1 P1 C28 C29 -55.4(2) . . . . ? C40 P1 C28 C33 50.9(2) . . . . ? C34 P1 C28 C33 -57.8(2) . . . . ? Ru1 P1 C28 C33 175.10(19) . . . . ? C33 C28 C29 C30 -59.7(3) . . . . ? P1 C28 C29 C30 167.6(2) . . . . ? C28 C29 C30 C31 58.7(4) . . . . ? C29 C30 C31 C32 -56.0(4) . . . . ? C30 C31 C32 C33 54.3(4) . . . . ? C31 C32 C33 C28 -55.4(4) . . . . ? C29 C28 C33 C32 57.8(3) . . . . ? P1 C28 C33 C32 -170.4(2) . . . . ? C28 P1 C34 C35 -46.7(2) . . . . ? C40 P1 C34 C35 -155.8(2) . . . . ? Ru1 P1 C34 C35 80.1(2) . . . . ? C28 P1 C34 C39 80.0(2) . . . . ? C40 P1 C34 C39 -29.1(2) . . . . ? Ru1 P1 C34 C39 -153.17(18) . . . . ? C39 C34 C35 C36 61.4(3) . . . . ? P1 C34 C35 C36 -166.9(2) . . . . ? C34 C35 C36 C37 -59.4(3) . . . . ? C35 C36 C37 C38 53.7(4) . . . . ? C36 C37 C38 C39 -52.7(4) . . . . ? C37 C38 C39 C34 55.9(3) . . . . ? C35 C34 C39 C38 -58.6(3) . . . . ? P1 C34 C39 C38 171.4(2) . . . . ? C28 P1 C40 C45 178.78(19) . . . . ? C34 P1 C40 C45 -68.1(2) . . . . ? Ru1 P1 C40 C45 55.4(2) . . . . ? C28 P1 C40 C41 54.2(2) . . . . ? C34 P1 C40 C41 167.2(2) . . . . ? Ru1 P1 C40 C41 -69.2(2) . . . . ? C45 C40 C41 C42 51.0(3) . . . . ? P1 C40 C41 C42 174.4(2) . . . . ? C40 C41 C42 C43 -56.0(3) . . . . ? C41 C42 C43 C44 58.9(3) . . . . ? C42 C43 C44 C45 -56.5(3) . . . . ? C43 C44 C45 C40 53.6(3) . . . . ? C41 C40 C45 C44 -50.9(3) . . . . ? P1 C40 C45 C44 -176.03(19) . . . . ? C66 Ru2 P2 C73 -160.18(12) . . . . ? N8 Ru2 P2 C73 -159.3(10) . . . . ? N6 Ru2 P2 C73 6.60(11) . . . . ? Cl2 Ru2 P2 C73 95.43(10) . . . . ? C66 Ru2 P2 C79 83.19(12) . . . . ? N8 Ru2 P2 C79 84.1(10) . . . . ? N6 Ru2 P2 C79 -110.03(11) . . . . ? Cl2 Ru2 P2 C79 -21.20(10) . . . . ? C66 Ru2 P2 C85 -41.92(12) . . . . ? N8 Ru2 P2 C85 -41.0(10) . . . . ? N6 Ru2 P2 C85 124.86(11) . . . . ? Cl2 Ru2 P2 C85 -146.31(10) . . . . ? C66 Ru2 N6 C46 36.9(4) . . . . ? N8 Ru2 N6 C46 84.62(19) . . . . ? P2 Ru2 N6 C46 -94.53(18) . . . . ? Cl2 Ru2 N6 C46 174.73(18) . . . . ? C66 Ru2 N6 C52 -143.1(3) . . . . ? N8 Ru2 N6 C52 -95.4(2) . . . . ? P2 Ru2 N6 C52 85.4(2) . . . . ? Cl2 Ru2 N6 C52 -5.3(2) . . . . ? C66 Ru2 N8 C53 72.5(2) . . . . ? N6 Ru2 N8 C53 -94.5(2) . . . . ? P2 Ru2 N8 C53 71.6(11) . . . . ? Cl2 Ru2 N8 C53 176.88(19) . . . . ? C66 Ru2 N8 C59 -96.7(2) . . . . ? N6 Ru2 N8 C59 96.4(2) . . . . ? P2 Ru2 N8 C59 -97.6(10) . . . . ? Cl2 Ru2 N8 C59 7.7(2) . . . . ? C46 N5 B2 N7 -83.7(3) . . . . ? C47 N5 B2 N7 86.4(3) . . . . ? C46 N5 B2 C60 146.3(2) . . . . ? C47 N5 B2 C60 -43.7(4) . . . . ? C53 N7 B2 N5 73.5(3) . . . . ? C54 N7 B2 N5 -87.7(3) . . . . ? C53 N7 B2 C60 -154.5(2) . . . . ? C54 N7 B2 C60 44.2(4) . . . . ? C52 N6 C46 N5 177.8(2) . . . . ? Ru2 N6 C46 N5 -2.2(3) . . . . ? C52 N6 C46 C49 -4.9(4) . . . . ? Ru2 N6 C46 C49 175.0(2) . . . . ? C47 N5 C46 N6 179.1(3) . . . . ? B2 N5 C46 N6 -9.0(4) . . . . ? C47 N5 C46 C49 1.5(3) . . . . ? B2 N5 C46 C49 173.4(2) . . . . ? C46 N5 C47 C48 -1.6(3) . . . . ? B2 N5 C47 C48 -173.2(3) . . . . ? N5 C47 C48 C49 1.1(4) . . . . ? N6 C46 C49 C50 3.1(4) . . . . ? N5 C46 C49 C50 -179.3(2) . . . . ? N6 C46 C49 C48 -178.5(3) . . . . ? N5 C46 C49 C48 -0.9(3) . . . . ? C47 C48 C49 C50 177.8(3) . . . . ? C47 C48 C49 C46 -0.1(3) . . . . ? C46 C49 C50 C51 0.7(4) . . . . ? C48 C49 C50 C51 -177.0(3) . . . . ? C49 C50 C51 C52 -2.4(4) . . . . ? C46 N6 C52 C51 3.0(4) . . . . ? Ru2 N6 C52 C51 -176.92(19) . . . . ? C50 C51 C52 N6 0.5(4) . . . . ? C59 N8 C53 N7 -179.4(2) . . . . ? Ru2 N8 C53 N7 10.0(3) . . . . ? C59 N8 C53 C56 2.0(4) . . . . ? Ru2 N8 C53 C56 -168.6(2) . . . . ? C54 N7 C53 N8 -179.5(3) . . . . ? B2 N7 C53 N8 16.0(4) . . . . ? C54 N7 C53 C56 -0.8(3) . . . . ? B2 N7 C53 C56 -165.3(2) . . . . ? C53 N7 C54 C55 1.3(3) . . . . ? B2 N7 C54 C55 165.5(3) . . . . ? N7 C54 C55 C56 -1.4(3) . . . . ? N8 C53 C56 C57 -1.1(4) . . . . ? N7 C53 C56 C57 -179.8(3) . . . . ? N8 C53 C56 C55 178.7(3) . . . . ? N7 C53 C56 C55 0.0(3) . . . . ? C54 C55 C56 C57 -179.4(3) . . . . ? C54 C55 C56 C53 0.8(3) . . . . ? C53 C56 C57 C58 -1.3(4) . . . . ? C55 C56 C57 C58 179.0(3) . . . . ? C56 C57 C58 C59 2.6(4) . . . . ? C53 N8 C59 C58 -0.6(4) . . . . ? Ru2 N8 C59 C58 168.7(2) . . . . ? C57 C58 C59 N8 -1.8(4) . . . . ? N5 B2 C60 C65 -21.0(4) . . . . ? N7 B2 C60 C65 -151.1(3) . . . . ? N5 B2 C60 C61 166.6(2) . . . . ? N7 B2 C60 C61 36.5(3) . . . . ? C65 C60 C61 C62 0.4(4) . . . . ? B2 C60 C61 C62 173.3(3) . . . . ? C60 C61 C62 C63 0.4(4) . . . . ? C61 C62 C63 C64 -0.2(5) . . . . ? C62 C63 C64 C65 -0.8(5) . . . . ? C63 C64 C65 C60 1.6(4) . . . . ? C61 C60 C65 C64 -1.3(4) . . . . ? B2 C60 C65 C64 -173.9(3) . . . . ? N8 Ru2 C66 C67 43.4(2) . . . . ? N6 Ru2 C66 C67 90.3(4) . . . . ? P2 Ru2 C66 C67 -136.7(2) . . . . ? Cl2 Ru2 C66 C67 -45.8(3) . . . . ? Ru2 C66 C67 C68 26.0(4) . . . . ? Ru2 C66 C67 C72 -154.1(2) . . . . ? C72 C67 C68 C69 0.2(4) . . . . ? C66 C67 C68 C69 -179.9(2) . . . . ? C67 C68 C69 C70 1.7(4) . . . . ? C68 C69 C70 C71 -1.6(4) . . . . ? C69 C70 C71 C72 -0.5(4) . . . . ? C70 C71 C72 C67 2.5(4) . . . . ? C68 C67 C72 C71 -2.4(4) . . . . ? C66 C67 C72 C71 177.8(2) . . . . ? C79 P2 C73 C74 -179.84(19) . . . . ? C85 P2 C73 C74 -66.8(2) . . . . ? Ru2 P2 C73 C74 57.6(2) . . . . ? C79 P2 C73 C78 55.5(2) . . . . ? C85 P2 C73 C78 168.53(19) . . . . ? Ru2 P2 C73 C78 -67.1(2) . . . . ? C78 C73 C74 C75 -56.0(3) . . . . ? P2 C73 C74 C75 178.20(19) . . . . ? C73 C74 C75 C76 57.4(3) . . . . ? C74 C75 C76 C77 -56.3(3) . . . . ? C75 C76 C77 C78 55.5(3) . . . . ? C76 C77 C78 C73 -54.2(3) . . . . ? C74 C73 C78 C77 53.7(3) . . . . ? P2 C73 C78 C77 179.1(2) . . . . ? C73 P2 C79 C84 179.3(2) . . . . ? C85 P2 C79 C84 71.1(2) . . . . ? Ru2 P2 C79 C84 -56.5(2) . . . . ? C73 P2 C79 C80 46.6(2) . . . . ? C85 P2 C79 C80 -61.5(2) . . . . ? Ru2 P2 C79 C80 170.80(18) . . . . ? C84 C79 C80 C81 58.7(3) . . . . ? P2 C79 C80 C81 -166.0(2) . . . . ? C79 C80 C81 C82 -59.0(3) . . . . ? C80 C81 C82 C83 58.4(3) . . . . ? C81 C82 C83 C84 -56.7(3) . . . . ? C82 C83 C84 C79 56.5(3) . . . . ? C80 C79 C84 C83 -58.0(3) . . . . ? P2 C79 C84 C83 166.39(19) . . . . ? C73 P2 C85 C90 -150.5(2) . . . . ? C79 P2 C85 C90 -42.8(2) . . . . ? Ru2 P2 C85 C90 84.3(2) . . . . ? C73 P2 C85 C86 -24.6(2) . . . . ? C79 P2 C85 C86 83.2(2) . . . . ? Ru2 P2 C85 C86 -149.77(18) . . . . ? C90 C85 C86 C87 -60.2(3) . . . . ? P2 C85 C86 C87 170.78(19) . . . . ? C85 C86 C87 C88 58.9(3) . . . . ? C86 C87 C88 C89 -55.4(3) . . . . ? C87 C88 C89 C90 54.9(3) . . . . ? C88 C89 C90 C85 -59.2(3) . . . . ? C86 C85 C90 C89 60.9(3) . . . . ? P2 C85 C90 C89 -167.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.972 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.088 #===END data_nt_grubbstai_thermolysis_Complex_6 _database_code_depnum_ccdc_archive 'CCDC 791422' #TrackingRef '- Complexes 4_5_6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H43 B Cl N6 P Ru, 0.5(C7 H8)' _chemical_formula_sum 'C42.50 H51 B Cl N6 P Ru' _chemical_formula_weight 824.19 _chemical_absolute_configuration ad 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 17.0169(4) _cell_length_b 20.4376(5) _cell_length_c 21.4837(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7471.7(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8396 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 27.10 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3432 _exptl_absorpt_coefficient_mu 0.575 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6468 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 65855 _diffrn_reflns_av_R_equivalents 0.0732 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 27.52 _reflns_number_total 17180 _reflns_number_gt 13586 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex II' _computing_cell_refinement 'Bruker Apex II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker ShelXTL' _computing_publication_material 'Bruker ShelXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+8.9455P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.05(2) _refine_ls_number_reflns 17180 _refine_ls_number_parameters 954 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0696 _refine_ls_R_factor_gt 0.0466 _refine_ls_wR_factor_ref 0.1007 _refine_ls_wR_factor_gt 0.0905 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _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 -0.011355(19) 0.640209(15) 0.721616(14) 0.01236(8) Uani 1 1 d . . . P1 P 0.12181(7) 0.64297(6) 0.70403(5) 0.0148(2) Uani 1 1 d . . . Cl1 Cl -0.04308(7) 0.68365(6) 0.61931(5) 0.0236(3) Uani 1 1 d . . . B1 B -0.0195(3) 0.6268(2) 0.8497(2) 0.0151(10) Uani 1 1 d . . . H1 H 0.012(3) 0.6205(19) 0.7883(17) 0.018 Uiso 1 1 d . . . N1 N -0.1068(2) 0.61255(18) 0.84952(16) 0.0166(8) Uani 1 1 d . . . N2 N -0.1343(2) 0.62546(18) 0.74092(16) 0.0153(8) Uani 1 1 d . . . N3 N -0.0024(2) 0.69859(17) 0.86412(15) 0.0159(8) Uani 1 1 d . . . N4 N -0.0151(2) 0.73792(16) 0.75905(15) 0.0129(7) Uani 1 1 d . . . N5 N 0.0243(2) 0.58148(18) 0.89299(16) 0.0170(8) Uani 1 1 d . . . N6 N -0.0455(2) 0.47973(18) 0.87549(17) 0.0178(8) Uani 1 1 d . . . C1 C -0.1563(3) 0.6137(2) 0.7995(2) 0.0167(9) Uani 1 1 d . . . C2 C -0.1523(3) 0.5993(2) 0.9008(2) 0.0189(10) Uani 1 1 d . . . H2A H -0.1325 0.5962 0.9420 0.023 Uiso 1 1 calc R . . C3 C -0.2293(3) 0.5911(2) 0.8855(2) 0.0215(10) Uani 1 1 d . . . H3 H -0.2713 0.5815 0.9131 0.026 Uiso 1 1 calc R . . C4 C -0.2343(3) 0.5997(2) 0.8200(2) 0.0186(10) Uani 1 1 d . . . C5 C -0.2919(2) 0.5946(2) 0.7749(2) 0.0223(10) Uani 1 1 d . . . H5 H -0.3446 0.5837 0.7853 0.027 Uiso 1 1 calc R . . C6 C -0.2694(3) 0.6060(2) 0.7134(2) 0.0226(10) Uani 1 1 d . . . H6 H -0.3075 0.6031 0.6812 0.027 Uiso 1 1 calc R . . C7 C -0.1925(3) 0.6216(2) 0.6986(2) 0.0201(10) Uani 1 1 d . . . H7 H -0.1800 0.6299 0.6562 0.024 Uiso 1 1 calc R . . C8 C -0.0075(3) 0.7470(2) 0.82050(17) 0.0137(8) Uani 1 1 d . . . C9 C 0.0010(3) 0.7296(2) 0.92186(19) 0.0199(10) Uani 1 1 d . . . H9 H 0.0023 0.7074 0.9607 0.024 Uiso 1 1 calc R . . C10 C 0.0022(3) 0.7954(2) 0.91515(19) 0.0212(10) Uani 1 1 d . . . H10 H 0.0061 0.8267 0.9476 0.025 Uiso 1 1 calc R . . C11 C -0.0034(2) 0.8088(2) 0.85036(18) 0.0167(9) Uani 1 1 d . . . C12 C -0.0054(3) 0.8643(2) 0.81358(19) 0.0220(10) Uani 1 1 d . . . H12 H -0.0013 0.9068 0.8313 0.026 Uiso 1 1 calc R . . C13 C -0.0137(3) 0.8557(2) 0.75015(18) 0.0208(9) Uani 1 1 d . . . H13 H -0.0159 0.8928 0.7236 0.025 Uiso 1 1 calc R . . C14 C -0.0188(2) 0.79309(19) 0.7246(2) 0.0158(8) Uani 1 1 d . . . H14 H -0.0251 0.7891 0.6808 0.019 Uiso 1 1 calc R . . C15 C 0.0108(3) 0.5150(2) 0.90334(18) 0.0149(8) Uani 1 1 d . . . C16 C 0.0916(3) 0.5965(2) 0.9272(2) 0.0225(10) Uani 1 1 d . . . H16 H 0.1157 0.6384 0.9277 0.027 Uiso 1 1 calc R . . C17 C 0.1184(3) 0.5440(2) 0.9597(2) 0.0217(10) Uani 1 1 d . . . H17 H 0.1626 0.5430 0.9866 0.026 Uiso 1 1 calc R . . C18 C 0.0672(3) 0.4906(2) 0.9456(2) 0.0197(10) Uani 1 1 d . . . C19 C 0.0626(3) 0.4246(2) 0.9617(2) 0.0209(10) Uani 1 1 d . . . H19 H 0.0982 0.4059 0.9908 0.025 Uiso 1 1 calc R . . C20 C 0.0049(3) 0.3877(2) 0.93425(17) 0.0233(10) Uani 1 1 d . . . H20 H 0.0005 0.3424 0.9438 0.028 Uiso 1 1 calc R . . C21 C -0.0474(3) 0.4165(2) 0.89231(19) 0.0182(10) Uani 1 1 d . . . H21 H -0.0869 0.3895 0.8745 0.022 Uiso 1 1 calc R . . C22 C 0.1441(2) 0.5551(2) 0.6921(2) 0.0187(10) Uani 1 1 d . . . H22 H 0.2010 0.5467 0.7005 0.022 Uiso 1 1 calc R . . C23 C 0.0938(3) 0.5188(2) 0.7398(2) 0.0211(10) Uani 1 1 d . . . H23A H 0.1032 0.4711 0.7365 0.025 Uiso 1 1 calc R . . H23B H 0.1080 0.5330 0.7824 0.025 Uiso 1 1 calc R . . C24 C 0.0082(2) 0.53347(19) 0.7274(2) 0.0180(9) Uani 1 1 d . . . H24 H -0.0302 0.5088 0.7536 0.022 Uiso 1 1 calc R . . C25 C -0.0166(3) 0.5478(2) 0.66711(19) 0.0161(9) Uani 1 1 d . . . H25 H -0.0716 0.5331 0.6588 0.019 Uiso 1 1 calc R . . C26 C 0.0361(3) 0.5415(2) 0.6106(2) 0.0226(11) Uani 1 1 d . . . H26A H 0.0323 0.5821 0.5856 0.027 Uiso 1 1 calc R . . H26B H 0.0171 0.5049 0.5845 0.027 Uiso 1 1 calc R . . C27 C 0.1223(3) 0.5296(2) 0.6272(2) 0.0235(11) Uani 1 1 d . . . H27A H 0.1561 0.5513 0.5959 0.028 Uiso 1 1 calc R . . H27B H 0.1331 0.4820 0.6254 0.028 Uiso 1 1 calc R . . C28 C 0.1649(3) 0.6819(2) 0.6346(2) 0.0210(10) Uani 1 1 d . . . H28 H 0.1385 0.6600 0.5987 0.025 Uiso 1 1 calc R . . C29 C 0.2533(3) 0.6668(3) 0.6256(2) 0.0267(11) Uani 1 1 d . . . H29A H 0.2845 0.6906 0.6572 0.032 Uiso 1 1 calc R . . H29B H 0.2626 0.6193 0.6312 0.032 Uiso 1 1 calc R . . C30 C 0.2795(3) 0.6876(3) 0.5600(3) 0.0350(13) Uani 1 1 d . . . H30A H 0.3365 0.6792 0.5551 0.042 Uiso 1 1 calc R . . H30B H 0.2512 0.6612 0.5286 0.042 Uiso 1 1 calc R . . C31 C 0.2630(3) 0.7596(3) 0.5493(3) 0.0361(14) Uani 1 1 d . . . H31A H 0.2780 0.7716 0.5062 0.043 Uiso 1 1 calc R . . H31B H 0.2951 0.7862 0.5782 0.043 Uiso 1 1 calc R . . C32 C 0.1757(3) 0.7749(3) 0.5595(2) 0.0300(12) Uani 1 1 d . . . H32A H 0.1439 0.7517 0.5278 0.036 Uiso 1 1 calc R . . H32B H 0.1666 0.8224 0.5545 0.036 Uiso 1 1 calc R . . C33 C 0.1495(3) 0.7534(2) 0.6250(2) 0.0257(11) Uani 1 1 d . . . H33A H 0.1785 0.7791 0.6567 0.031 Uiso 1 1 calc R . . H33B H 0.0927 0.7623 0.6302 0.031 Uiso 1 1 calc R . . C34 C 0.1790(2) 0.6648(2) 0.7743(2) 0.0164(9) Uani 1 1 d . . . H34 H 0.1458 0.6500 0.8101 0.020 Uiso 1 1 calc R . . C35 C 0.1883(2) 0.7394(2) 0.7836(2) 0.0210(10) Uani 1 1 d . . . H35A H 0.2266 0.7568 0.7532 0.025 Uiso 1 1 calc R . . H35B H 0.1372 0.7614 0.7765 0.025 Uiso 1 1 calc R . . C36 C 0.2168(3) 0.7533(3) 0.8497(2) 0.0293(12) Uani 1 1 d . . . H36A H 0.2220 0.8011 0.8559 0.035 Uiso 1 1 calc R . . H36B H 0.1778 0.7367 0.8801 0.035 Uiso 1 1 calc R . . C37 C 0.2958(3) 0.7204(3) 0.8610(2) 0.0320(13) Uani 1 1 d . . . H37A H 0.3126 0.7283 0.9045 0.038 Uiso 1 1 calc R . . H37B H 0.3358 0.7398 0.8330 0.038 Uiso 1 1 calc R . . C38 C 0.2909(3) 0.6464(3) 0.8492(2) 0.0331(13) Uani 1 1 d . . . H38A H 0.3439 0.6270 0.8535 0.040 Uiso 1 1 calc R . . H38B H 0.2563 0.6262 0.8808 0.040 Uiso 1 1 calc R . . C39 C 0.2589(3) 0.6313(3) 0.7844(2) 0.0282(12) Uani 1 1 d . . . H39A H 0.2528 0.5834 0.7795 0.034 Uiso 1 1 calc R . . H39B H 0.2966 0.6467 0.7525 0.034 Uiso 1 1 calc R . . Ru2 Ru -0.01187(2) 0.616231(16) 0.228941(14) 0.01279(8) Uani 1 1 d . . . P2 P 0.12191(6) 0.61765(6) 0.21461(5) 0.0160(2) Uani 1 1 d . . . Cl2 Cl -0.04001(7) 0.66061(6) 0.12665(5) 0.0244(3) Uani 1 1 d . . . N7 N -0.1122(2) 0.58903(18) 0.35446(16) 0.0159(8) Uani 1 1 d . . . N8 N -0.13538(19) 0.60075(18) 0.24567(16) 0.0136(8) Uani 1 1 d . . . N9 N -0.0070(2) 0.67376(17) 0.37196(15) 0.0175(8) Uani 1 1 d . . . N10 N -0.0151(2) 0.71391(16) 0.26595(15) 0.0145(7) Uani 1 1 d . . . N11 N 0.0180(2) 0.55625(18) 0.39949(16) 0.0194(8) Uani 1 1 d . . . N12 N -0.0515(2) 0.45504(19) 0.37838(17) 0.0186(8) Uani 1 1 d . . . B2 B -0.0252(3) 0.6024(3) 0.3566(2) 0.0176(11) Uani 1 1 d . . . H2 H 0.000(3) 0.588(2) 0.3094(18) 0.021 Uiso 1 1 d . . . C40 C -0.1595(2) 0.5890(2) 0.3039(2) 0.0142(9) Uani 1 1 d . . . C41 C -0.1595(3) 0.5744(2) 0.4050(2) 0.0209(10) Uani 1 1 d . . . H41 H -0.1411 0.5709 0.4466 0.025 Uiso 1 1 calc R . . C42 C -0.2354(3) 0.5656(2) 0.3879(2) 0.0203(10) Uani 1 1 d . . . H42 H -0.2784 0.5559 0.4144 0.024 Uiso 1 1 calc R . . C43 C -0.2378(2) 0.5738(2) 0.3220(2) 0.0169(10) Uani 1 1 d . . . C44 C -0.2941(2) 0.5682(2) 0.2755(2) 0.0218(10) Uani 1 1 d . . . H44 H -0.3470 0.5567 0.2846 0.026 Uiso 1 1 calc R . . C45 C -0.2693(3) 0.5802(2) 0.2152(2) 0.0230(11) Uani 1 1 d . . . H45 H -0.3063 0.5775 0.1821 0.028 Uiso 1 1 calc R . . C46 C -0.1921(3) 0.5960(2) 0.2017(2) 0.0190(10) Uani 1 1 d . . . H46 H -0.1782 0.6039 0.1596 0.023 Uiso 1 1 calc R . . C47 C -0.0094(3) 0.7230(2) 0.32830(19) 0.0172(9) Uani 1 1 d . . . C48 C -0.0041(3) 0.7049(2) 0.42972(19) 0.0218(10) Uani 1 1 d . . . H48 H -0.0044 0.6829 0.4687 0.026 Uiso 1 1 calc R . . C49 C -0.0009(3) 0.7707(2) 0.4229(2) 0.0260(11) Uani 1 1 d . . . H49 H 0.0025 0.8019 0.4556 0.031 Uiso 1 1 calc R . . C50 C -0.0034(3) 0.7847(2) 0.35839(19) 0.0220(10) Uani 1 1 d . . . C51 C -0.0021(3) 0.8399(2) 0.3210(2) 0.0239(10) Uani 1 1 d . . . H51 H 0.0027 0.8824 0.3386 0.029 Uiso 1 1 calc R . . C52 C -0.0080(3) 0.8313(2) 0.2578(2) 0.0225(10) Uani 1 1 d . . . H52 H -0.0072 0.8683 0.2311 0.027 Uiso 1 1 calc R . . C53 C -0.0149(3) 0.7692(2) 0.2323(2) 0.0198(9) Uani 1 1 d . . . H53 H -0.0199 0.7656 0.1884 0.024 Uiso 1 1 calc R . . C54 C 0.0070(3) 0.4885(2) 0.40548(17) 0.0186(9) Uani 1 1 d . . . C55 C 0.0879(3) 0.5688(3) 0.4313(2) 0.0231(11) Uani 1 1 d . . . H55 H 0.1112 0.6110 0.4344 0.028 Uiso 1 1 calc R . . C56 C 0.1187(3) 0.5142(3) 0.4573(2) 0.0243(11) Uani 1 1 d . . . H56 H 0.1655 0.5115 0.4811 0.029 Uiso 1 1 calc R . . C57 C 0.0678(3) 0.4619(3) 0.4421(2) 0.0211(11) Uani 1 1 d . . . C58 C 0.0657(3) 0.3944(3) 0.4522(2) 0.0257(11) Uani 1 1 d . . . H58 H 0.1049 0.3736 0.4767 0.031 Uiso 1 1 calc R . . C59 C 0.0058(3) 0.3586(2) 0.42611(18) 0.0232(10) Uani 1 1 d . . . H59 H 0.0026 0.3127 0.4325 0.028 Uiso 1 1 calc R . . C60 C -0.0503(3) 0.3909(2) 0.39004(19) 0.0223(10) Uani 1 1 d . . . H60 H -0.0910 0.3651 0.3723 0.027 Uiso 1 1 calc R . . C61 C 0.1440(3) 0.5299(2) 0.2039(2) 0.0237(11) Uani 1 1 d . . . H61 H 0.2005 0.5212 0.2139 0.028 Uiso 1 1 calc R . . C62 C 0.0909(3) 0.4940(2) 0.2503(2) 0.0234(11) Uani 1 1 d . . . H62A H 0.1000 0.4463 0.2476 0.028 Uiso 1 1 calc R . . H62B H 0.1031 0.5083 0.2933 0.028 Uiso 1 1 calc R . . C63 C 0.0060(3) 0.50935(19) 0.2350(2) 0.0192(9) Uani 1 1 d . . . H63 H -0.0340 0.4850 0.2600 0.023 Uiso 1 1 calc R . . C64 C -0.0159(3) 0.52401(19) 0.17324(19) 0.0158(9) Uani 1 1 d . . . H64 H -0.0706 0.5097 0.1628 0.019 Uiso 1 1 calc R . . C65 C 0.0401(3) 0.5183(2) 0.1194(2) 0.0214(10) Uani 1 1 d . . . H65A H 0.0390 0.5596 0.0953 0.026 Uiso 1 1 calc R . . H65B H 0.0219 0.4827 0.0916 0.026 Uiso 1 1 calc R . . C66 C 0.1247(3) 0.5042(3) 0.1389(2) 0.0279(12) Uani 1 1 d . . . H66A H 0.1609 0.5245 0.1084 0.034 Uiso 1 1 calc R . . H66B H 0.1337 0.4563 0.1379 0.034 Uiso 1 1 calc R . . C67 C 0.1682(3) 0.6553(3) 0.1465(2) 0.0245(12) Uani 1 1 d . . . H67 H 0.1439 0.6325 0.1101 0.029 Uiso 1 1 calc R . . C68 C 0.1530(3) 0.7271(3) 0.1349(2) 0.0274(12) Uani 1 1 d . . . H68A H 0.1803 0.7536 0.1669 0.033 Uiso 1 1 calc R . . H68B H 0.0960 0.7360 0.1380 0.033 Uiso 1 1 calc R . . C69 C 0.1828(3) 0.7463(3) 0.0698(3) 0.0351(13) Uani 1 1 d . . . H69A H 0.1745 0.7938 0.0632 0.042 Uiso 1 1 calc R . . H69B H 0.1525 0.7223 0.0377 0.042 Uiso 1 1 calc R . . C70 C 0.2708(3) 0.7301(3) 0.0631(3) 0.0409(15) Uani 1 1 d . . . H70A H 0.2881 0.7406 0.0203 0.049 Uiso 1 1 calc R . . H70B H 0.3014 0.7578 0.0922 0.049 Uiso 1 1 calc R . . C71 C 0.2877(3) 0.6594(3) 0.0765(3) 0.0376(14) Uani 1 1 d . . . H71A H 0.3451 0.6516 0.0746 0.045 Uiso 1 1 calc R . . H71B H 0.2623 0.6316 0.0446 0.045 Uiso 1 1 calc R . . C72 C 0.2571(3) 0.6411(3) 0.1405(2) 0.0299(12) Uani 1 1 d . . . H72A H 0.2861 0.6662 0.1725 0.036 Uiso 1 1 calc R . . H72B H 0.2667 0.5939 0.1480 0.036 Uiso 1 1 calc R . . C73 C 0.1774(2) 0.6401(2) 0.2856(2) 0.0181(9) Uani 1 1 d . . . H73 H 0.1429 0.6264 0.3209 0.022 Uiso 1 1 calc R . . C74 C 0.1879(3) 0.7141(2) 0.2940(2) 0.0203(10) Uani 1 1 d . . . H74A H 0.2265 0.7307 0.2634 0.024 Uiso 1 1 calc R . . H74B H 0.1372 0.7365 0.2865 0.024 Uiso 1 1 calc R . . C75 C 0.2166(3) 0.7291(3) 0.3601(2) 0.0275(12) Uani 1 1 d . . . H75A H 0.2227 0.7770 0.3653 0.033 Uiso 1 1 calc R . . H75B H 0.1772 0.7137 0.3907 0.033 Uiso 1 1 calc R . . C76 C 0.2948(3) 0.6954(3) 0.3720(2) 0.0330(13) Uani 1 1 d . . . H76A H 0.3117 0.7039 0.4154 0.040 Uiso 1 1 calc R . . H76B H 0.3351 0.7138 0.3438 0.040 Uiso 1 1 calc R . . C77 C 0.2887(3) 0.6215(3) 0.3616(2) 0.0344(13) Uani 1 1 d . . . H77A H 0.3415 0.6017 0.3662 0.041 Uiso 1 1 calc R . . H77B H 0.2541 0.6023 0.3937 0.041 Uiso 1 1 calc R . . C78 C 0.2565(3) 0.6053(3) 0.2977(2) 0.0269(12) Uani 1 1 d . . . H78A H 0.2490 0.5574 0.2943 0.032 Uiso 1 1 calc R . . H78B H 0.2950 0.6187 0.2656 0.032 Uiso 1 1 calc R . . C79 C 0.7122(4) 0.5267(3) 0.0487(3) 0.0446(16) Uani 1 1 d . . . C80 C 0.7037(4) 0.4604(3) 0.0528(2) 0.0375(14) Uani 1 1 d . . . H80 H 0.6527 0.4418 0.0558 0.045 Uiso 1 1 calc R . . C81 C 0.7704(5) 0.4196(4) 0.0525(3) 0.060(2) Uani 1 1 d . . . H81 H 0.7632 0.3737 0.0561 0.071 Uiso 1 1 calc R . . C82 C 0.8450(4) 0.4436(4) 0.0473(3) 0.0479(17) Uani 1 1 d . . . H82 H 0.8895 0.4156 0.0464 0.057 Uiso 1 1 calc R . . C83 C 0.8524(4) 0.5129(4) 0.0431(3) 0.0517(18) Uani 1 1 d . . . H83 H 0.9030 0.5320 0.0391 0.062 Uiso 1 1 calc R . . C84 C 0.7875(3) 0.5522(4) 0.0447(2) 0.0430(16) Uani 1 1 d . . . H84 H 0.7942 0.5983 0.0432 0.052 Uiso 1 1 calc R . . C85 C 0.6427(4) 0.5678(4) 0.0472(3) 0.0516(18) Uani 1 1 d . . . H85A H 0.6585 0.6138 0.0443 0.077 Uiso 1 1 calc R . . H85B H 0.6121 0.5611 0.0853 0.077 Uiso 1 1 calc R . . H85C H 0.6105 0.5563 0.0109 0.077 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01141(15) 0.01125(18) 0.01442(15) -0.00210(14) 0.00003(14) 0.00135(12) P1 0.0121(5) 0.0122(7) 0.0200(6) -0.0023(5) 0.0004(4) 0.0012(4) Cl1 0.0238(6) 0.0237(7) 0.0233(6) 0.0001(5) -0.0007(5) 0.0021(5) B1 0.018(2) 0.007(3) 0.020(2) -0.0049(18) 0.003(2) 0.001(2) N1 0.0165(18) 0.014(2) 0.0188(18) 0.0036(17) 0.0014(14) -0.0003(15) N2 0.0161(18) 0.014(2) 0.0161(18) -0.0051(16) 0.0003(14) 0.0005(14) N3 0.019(2) 0.014(2) 0.0150(16) -0.0001(14) -0.0010(15) 0.0013(15) N4 0.0118(15) 0.0097(18) 0.0171(17) -0.0011(13) -0.0001(15) 0.0022(14) N5 0.017(2) 0.013(2) 0.0209(18) -0.0033(15) -0.0057(15) 0.0008(15) N6 0.0235(19) 0.013(2) 0.0166(19) -0.0008(16) -0.0001(15) 0.0008(16) C1 0.019(2) 0.011(3) 0.020(2) -0.001(2) 0.0015(17) 0.0022(19) C2 0.024(2) 0.015(3) 0.018(2) 0.0013(19) 0.0036(18) 0.0045(19) C3 0.023(2) 0.018(3) 0.024(2) 0.004(2) 0.0064(19) 0.0028(19) C4 0.021(2) 0.015(3) 0.020(2) -0.0007(19) 0.0053(18) 0.0016(18) C5 0.015(2) 0.021(3) 0.031(3) -0.006(2) 0.003(2) 0.0013(17) C6 0.019(2) 0.026(3) 0.023(2) 0.001(2) -0.0052(18) 0.0009(19) C7 0.021(2) 0.024(3) 0.016(2) 0.001(2) -0.0025(17) 0.004(2) C8 0.014(2) 0.012(2) 0.0155(19) -0.0028(16) 0.0023(18) 0.0021(17) C9 0.019(3) 0.025(3) 0.016(2) -0.0005(17) -0.0018(18) 0.0021(19) C10 0.025(3) 0.019(3) 0.020(2) -0.0083(18) 0.0028(19) 0.004(2) C11 0.016(2) 0.017(2) 0.0170(19) -0.0010(17) 0.0021(17) 0.0017(17) C12 0.023(2) 0.017(2) 0.027(2) -0.0033(18) -0.0003(19) 0.006(2) C13 0.028(2) 0.014(2) 0.0199(19) 0.0033(17) 0.0028(19) 0.000(2) C14 0.0152(19) 0.011(2) 0.021(2) -0.0020(18) 0.001(2) 0.0036(16) C15 0.017(2) 0.010(2) 0.0178(19) 0.0006(16) 0.0044(19) -0.0009(18) C16 0.024(2) 0.018(3) 0.026(2) 0.003(2) -0.0035(19) -0.0052(19) C17 0.017(2) 0.022(3) 0.026(3) 0.002(2) -0.0057(19) -0.0012(19) C18 0.018(2) 0.025(3) 0.016(2) 0.003(2) -0.0001(17) 0.0042(19) C19 0.025(2) 0.023(3) 0.015(2) 0.008(2) 0.0035(17) 0.007(2) C20 0.034(3) 0.019(3) 0.0170(19) 0.0078(18) 0.007(2) 0.001(2) C21 0.025(2) 0.015(3) 0.014(2) 0.0033(19) 0.0038(18) -0.0026(19) C22 0.012(2) 0.014(3) 0.030(3) -0.003(2) -0.0026(18) 0.0012(17) C23 0.025(2) 0.006(2) 0.033(3) -0.003(2) -0.0044(19) 0.0015(17) C24 0.018(2) 0.010(2) 0.026(2) -0.0031(18) -0.003(2) 0.0018(17) C25 0.0139(19) 0.012(2) 0.022(2) -0.0065(17) -0.0018(19) -0.0019(18) C26 0.025(3) 0.021(3) 0.021(2) -0.010(2) 0.0011(18) -0.0009(19) C27 0.025(3) 0.016(3) 0.029(3) -0.007(2) 0.005(2) 0.002(2) C28 0.017(2) 0.020(3) 0.026(3) 0.001(2) 0.0048(19) 0.0018(19) C29 0.016(2) 0.026(3) 0.038(3) 0.003(2) 0.007(2) 0.003(2) C30 0.032(3) 0.026(3) 0.047(3) -0.010(3) 0.017(2) 0.000(2) C31 0.042(3) 0.024(3) 0.042(3) 0.004(3) 0.023(3) 0.002(2) C32 0.031(3) 0.027(3) 0.032(3) 0.001(2) 0.011(2) 0.006(2) C33 0.021(2) 0.021(3) 0.036(3) 0.002(2) 0.008(2) -0.003(2) C34 0.016(2) 0.016(2) 0.018(2) -0.005(2) -0.0001(18) -0.0018(16) C35 0.017(2) 0.020(3) 0.025(3) -0.005(2) 0.0012(19) -0.0026(17) C36 0.030(3) 0.028(3) 0.030(3) -0.012(2) 0.004(2) -0.012(2) C37 0.026(3) 0.042(4) 0.028(3) -0.008(2) -0.005(2) -0.010(2) C38 0.025(3) 0.040(4) 0.035(3) -0.004(3) -0.011(2) 0.004(2) C39 0.027(3) 0.028(3) 0.030(3) -0.012(2) -0.006(2) 0.006(2) Ru2 0.01144(15) 0.01334(19) 0.01357(14) -0.00197(14) 0.00066(14) 0.00066(13) P2 0.0135(5) 0.0147(7) 0.0197(6) -0.0048(5) 0.0018(4) 0.0010(4) Cl2 0.0244(6) 0.0264(7) 0.0225(6) -0.0008(5) 0.0016(4) 0.0020(5) N7 0.0152(18) 0.018(2) 0.0146(18) 0.0021(16) -0.0005(14) 0.0001(15) N8 0.0116(17) 0.012(2) 0.0167(18) 0.0008(15) -0.0010(13) -0.0006(14) N9 0.0201(19) 0.018(2) 0.0145(16) -0.0031(14) -0.0001(16) 0.0004(16) N10 0.0145(15) 0.0118(18) 0.0172(17) -0.0015(14) 0.0000(16) -0.0008(14) N11 0.0194(19) 0.020(2) 0.0186(18) 0.0024(15) -0.0027(17) 0.0005(17) N12 0.021(2) 0.021(2) 0.0141(19) 0.0035(16) 0.0018(15) 0.0025(16) B2 0.018(3) 0.023(3) 0.011(2) 0.000(2) 0.0008(18) 0.001(2) C40 0.015(2) 0.010(2) 0.017(2) -0.0039(18) 0.0024(17) 0.0019(17) C41 0.024(2) 0.024(3) 0.014(2) -0.001(2) 0.0030(18) 0.001(2) C42 0.019(2) 0.021(3) 0.021(2) -0.004(2) 0.0046(18) 0.0014(19) C43 0.011(2) 0.016(3) 0.023(2) 0.0021(19) 0.0063(17) 0.0008(17) C44 0.013(2) 0.023(3) 0.029(3) -0.002(2) 0.006(2) 0.0005(17) C45 0.018(2) 0.029(3) 0.022(2) -0.004(2) -0.0046(19) -0.0003(19) C46 0.019(2) 0.020(3) 0.018(2) -0.0046(19) -0.0026(17) -0.0010(19) C47 0.015(2) 0.014(2) 0.022(2) -0.0021(17) 0.0030(19) 0.0017(18) C48 0.024(3) 0.024(3) 0.017(2) -0.0023(18) -0.0012(19) -0.003(2) C49 0.032(3) 0.023(3) 0.023(2) -0.0122(19) -0.001(2) 0.002(2) C50 0.023(3) 0.018(3) 0.025(2) -0.0064(18) 0.002(2) 0.0018(19) C51 0.027(3) 0.016(2) 0.029(2) -0.0030(18) 0.006(2) 0.001(2) C52 0.027(2) 0.010(2) 0.031(2) -0.0028(18) 0.005(2) 0.0011(19) C53 0.0187(19) 0.024(3) 0.017(2) 0.0028(19) 0.003(2) 0.0027(19) C54 0.021(2) 0.024(3) 0.0108(18) 0.0012(17) 0.0025(18) 0.002(2) C55 0.017(2) 0.038(3) 0.015(2) -0.002(2) -0.0018(18) -0.001(2) C56 0.020(2) 0.035(3) 0.019(2) 0.002(2) -0.0033(18) 0.002(2) C57 0.018(2) 0.030(3) 0.015(2) 0.006(2) 0.0049(17) 0.0052(19) C58 0.030(3) 0.028(3) 0.018(2) 0.008(2) 0.0027(19) 0.009(2) C59 0.029(3) 0.022(3) 0.0193(19) 0.0102(18) 0.007(2) 0.003(2) C60 0.022(2) 0.029(3) 0.016(2) -0.001(2) 0.0073(17) -0.002(2) C61 0.016(2) 0.020(3) 0.036(3) -0.005(2) -0.0009(19) 0.0083(18) C62 0.019(2) 0.014(3) 0.037(3) -0.006(2) -0.0057(19) 0.0026(18) C63 0.020(2) 0.007(2) 0.030(2) -0.0017(18) -0.004(2) 0.0007(17) C64 0.0156(19) 0.008(2) 0.024(2) -0.0045(17) 0.0009(19) -0.0019(18) C65 0.021(2) 0.020(3) 0.023(2) -0.010(2) 0.0031(18) -0.0049(19) C66 0.023(3) 0.025(3) 0.035(3) -0.017(2) 0.007(2) 0.002(2) C67 0.017(2) 0.033(3) 0.024(2) 0.002(2) 0.0053(19) 0.002(2) C68 0.026(3) 0.028(3) 0.029(3) 0.000(2) 0.006(2) 0.000(2) C69 0.043(3) 0.031(3) 0.031(3) 0.006(2) 0.015(2) 0.001(3) C70 0.035(3) 0.038(4) 0.049(4) -0.004(3) 0.030(3) -0.011(3) C71 0.030(3) 0.041(4) 0.042(3) -0.015(3) 0.016(2) -0.007(2) C72 0.018(2) 0.041(3) 0.032(3) -0.004(3) 0.0067(19) -0.004(2) C73 0.015(2) 0.018(3) 0.021(2) -0.006(2) 0.0016(17) -0.0007(18) C74 0.017(2) 0.021(3) 0.023(2) -0.003(2) 0.0025(17) -0.0031(18) C75 0.030(3) 0.026(3) 0.026(3) -0.006(2) 0.005(2) -0.012(2) C76 0.021(3) 0.049(4) 0.029(3) -0.009(3) -0.004(2) -0.008(2) C77 0.021(3) 0.048(4) 0.034(3) -0.001(3) -0.009(2) -0.004(2) C78 0.017(2) 0.033(3) 0.031(3) -0.005(2) -0.0068(19) 0.006(2) C79 0.056(4) 0.059(5) 0.019(3) -0.001(3) 0.004(3) 0.006(3) C80 0.048(4) 0.051(4) 0.013(2) -0.005(3) 0.001(2) -0.005(3) C81 0.100(6) 0.056(5) 0.023(3) 0.001(3) -0.002(3) 0.000(4) C82 0.044(4) 0.075(6) 0.025(3) -0.002(3) 0.002(3) 0.005(3) C83 0.057(4) 0.074(6) 0.024(3) 0.005(3) -0.010(3) -0.017(4) C84 0.038(3) 0.078(5) 0.014(2) 0.001(3) 0.000(2) -0.015(3) C85 0.052(4) 0.085(6) 0.018(3) 0.005(3) -0.003(3) 0.016(4) _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 2.154(3) . ? Ru1 N4 2.154(3) . ? Ru1 C24 2.210(4) . ? Ru1 C25 2.224(4) . ? Ru1 P1 2.2981(12) . ? Ru1 Cl1 2.4312(12) . ? Ru1 H1 1.54(4) . ? P1 C28 1.843(5) . ? P1 C34 1.851(4) . ? P1 C22 1.853(5) . ? B1 N5 1.509(6) . ? B1 N1 1.515(6) . ? B1 N3 1.527(6) . ? B1 H1 1.43(4) . ? N1 C1 1.366(5) . ? N1 C2 1.374(5) . ? N2 C1 1.334(5) . ? N2 C7 1.346(5) . ? N3 C8 1.366(5) . ? N3 C9 1.394(5) . ? N4 C8 1.339(5) . ? N4 C14 1.350(5) . ? N5 C16 1.394(6) . ? N5 C15 1.395(5) . ? N6 C15 1.341(6) . ? N6 C21 1.343(6) . ? C1 C4 1.428(6) . ? C2 C3 1.360(6) . ? C2 H2A 0.9500 . ? C3 C4 1.419(6) . ? C3 H3 0.9500 . ? C4 C5 1.384(6) . ? C5 C6 1.395(7) . ? C5 H5 0.9500 . ? C6 C7 1.384(6) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C11 1.417(6) . ? C9 C10 1.352(6) . ? C9 H9 0.9500 . ? C10 C11 1.422(5) . ? C10 H10 0.9500 . ? C11 C12 1.384(6) . ? C12 C13 1.381(5) . ? C12 H12 0.9500 . ? C13 C14 1.395(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C18 1.411(6) . ? C16 C17 1.359(6) . ? C16 H16 0.9500 . ? C17 C18 1.428(7) . ? C17 H17 0.9500 . ? C18 C19 1.396(7) . ? C19 C20 1.371(7) . ? C19 H19 0.9500 . ? C20 C21 1.397(6) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.528(6) . ? C22 C27 1.534(6) . ? C22 H22 1.0000 . ? C23 C24 1.510(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.394(6) . ? C24 H24 1.0000 . ? C25 C26 1.515(6) . ? C25 H25 1.0000 . ? C26 C27 1.529(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C33 1.500(7) . ? C28 C29 1.547(6) . ? C28 H28 1.0000 . ? C29 C30 1.537(7) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.517(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.535(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.539(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C39 1.538(6) . ? C34 C35 1.545(6) . ? C34 H34 1.0000 . ? C35 C36 1.528(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.524(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.535(8) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.526(7) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? Ru2 N10 2.149(3) . ? Ru2 N8 2.156(3) . ? Ru2 C63 2.209(4) . ? Ru2 C64 2.234(4) . ? Ru2 P2 2.2975(11) . ? Ru2 Cl2 2.4251(12) . ? Ru2 H2 1.83(4) . ? P2 C67 1.832(5) . ? P2 C61 1.846(5) . ? P2 C73 1.852(4) . ? N7 C40 1.352(5) . ? N7 C41 1.385(5) . ? N7 B2 1.506(6) . ? N8 C40 1.338(5) . ? N8 C46 1.353(5) . ? N9 C47 1.376(5) . ? N9 C48 1.396(5) . ? N9 B2 1.526(6) . ? N10 C53 1.341(5) . ? N10 C47 1.356(5) . ? N11 C55 1.396(6) . ? N11 C54 1.403(6) . ? N11 B2 1.510(6) . ? N12 C60 1.335(6) . ? N12 C54 1.341(6) . ? B2 H2 1.14(4) . ? C40 C43 1.422(6) . ? C41 C42 1.354(6) . ? C41 H41 0.9500 . ? C42 C43 1.425(6) . ? C42 H42 0.9500 . ? C43 C44 1.390(6) . ? C44 C45 1.385(7) . ? C44 H44 0.9500 . ? C45 C46 1.384(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C50 1.420(6) . ? C48 C49 1.353(6) . ? C48 H48 0.9500 . ? C49 C50 1.416(6) . ? C49 H49 0.9500 . ? C50 C51 1.386(6) . ? C51 C52 1.374(6) . ? C51 H51 0.9500 . ? C52 C53 1.387(6) . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? C54 C57 1.409(6) . ? C55 C56 1.352(7) . ? C55 H55 0.9500 . ? C56 C57 1.415(7) . ? C56 H56 0.9500 . ? C57 C58 1.397(7) . ? C58 C59 1.374(7) . ? C58 H58 0.9500 . ? C59 C60 1.395(6) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.529(7) . ? C61 C62 1.533(7) . ? C61 H61 1.0000 . ? C62 C63 1.514(6) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.412(6) . ? C63 H63 1.0000 . ? C64 C65 1.504(6) . ? C64 H64 1.0000 . ? C65 C66 1.527(7) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.510(7) . ? C67 C72 1.546(6) . ? C67 H67 1.0000 . ? C68 C69 1.539(7) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.542(7) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.501(8) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.517(7) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.534(6) . ? C73 C78 1.544(6) . ? C73 H73 1.0000 . ? C74 C75 1.533(6) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.521(7) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.530(8) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.514(7) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.365(9) . ? C79 C84 1.386(8) . ? C79 C85 1.453(8) . ? C80 C81 1.408(9) . ? C80 H80 0.9500 . ? C81 C82 1.364(9) . ? C81 H81 0.9500 . ? C82 C83 1.426(9) . ? C82 H82 0.9500 . ? C83 C84 1.365(9) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? 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 N4 91.69(14) . . ? N2 Ru1 C24 89.86(15) . . ? N4 Ru1 C24 153.96(14) . . ? N2 Ru1 C25 86.78(15) . . ? N4 Ru1 C25 169.37(14) . . ? C24 Ru1 C25 36.63(15) . . ? N2 Ru1 P1 173.14(10) . . ? N4 Ru1 P1 93.87(10) . . ? C24 Ru1 P1 83.38(12) . . ? C25 Ru1 P1 88.49(12) . . ? N2 Ru1 Cl1 90.55(10) . . ? N4 Ru1 Cl1 89.57(9) . . ? C24 Ru1 Cl1 116.41(12) . . ? C25 Ru1 Cl1 79.93(11) . . ? P1 Ru1 Cl1 93.52(4) . . ? N2 Ru1 H1 91.8(16) . . ? N4 Ru1 H1 84.4(14) . . ? C24 Ru1 H1 69.6(14) . . ? C25 Ru1 H1 106.1(14) . . ? P1 Ru1 H1 84.7(16) . . ? Cl1 Ru1 H1 173.6(15) . . ? C28 P1 C34 110.3(2) . . ? C28 P1 C22 103.0(2) . . ? C34 P1 C22 103.8(2) . . ? C28 P1 Ru1 122.43(15) . . ? C34 P1 Ru1 112.95(14) . . ? C22 P1 Ru1 101.57(14) . . ? N5 B1 N1 111.6(4) . . ? N5 B1 N3 111.8(4) . . ? N1 B1 N3 111.9(4) . . ? N5 B1 H1 109.3(17) . . ? N1 B1 H1 110.1(18) . . ? N3 B1 H1 101.7(16) . . ? C1 N1 C2 106.7(4) . . ? C1 N1 B1 127.1(4) . . ? C2 N1 B1 126.1(4) . . ? C1 N2 C7 114.8(4) . . ? C1 N2 Ru1 118.6(3) . . ? C7 N2 Ru1 126.3(3) . . ? C8 N3 C9 106.5(3) . . ? C8 N3 B1 123.0(3) . . ? C9 N3 B1 128.6(3) . . ? C8 N4 C14 115.4(3) . . ? C8 N4 Ru1 119.6(3) . . ? C14 N4 Ru1 124.8(3) . . ? C16 N5 C15 105.4(4) . . ? C16 N5 B1 126.5(4) . . ? C15 N5 B1 127.9(4) . . ? C15 N6 C21 114.5(4) . . ? N2 C1 N1 124.9(4) . . ? N2 C1 C4 126.0(4) . . ? N1 C1 C4 109.0(4) . . ? C3 C2 N1 111.9(4) . . ? C3 C2 H2A 124.1 . . ? N1 C2 H2A 124.1 . . ? C2 C3 C4 106.4(4) . . ? C2 C3 H3 126.8 . . ? C4 C3 H3 126.8 . . ? C5 C4 C3 136.7(4) . . ? C5 C4 C1 117.2(4) . . ? C3 C4 C1 106.0(4) . . ? C4 C5 C6 117.1(4) . . ? C4 C5 H5 121.4 . . ? C6 C5 H5 121.4 . . ? C7 C6 C5 121.1(4) . . ? C7 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? N2 C7 C6 123.6(4) . . ? N2 C7 H7 118.2 . . ? C6 C7 H7 118.2 . . ? N4 C8 N3 125.6(4) . . ? N4 C8 C11 125.1(4) . . ? N3 C8 C11 109.3(3) . . ? C10 C9 N3 110.9(4) . . ? C10 C9 H9 124.5 . . ? N3 C9 H9 124.5 . . ? C9 C10 C11 107.1(4) . . ? C9 C10 H10 126.4 . . ? C11 C10 H10 126.4 . . ? C12 C11 C8 118.1(4) . . ? C12 C11 C10 135.9(4) . . ? C8 C11 C10 106.0(4) . . ? C13 C12 C11 117.4(4) . . ? C13 C12 H12 121.3 . . ? C11 C12 H12 121.3 . . ? C12 C13 C14 120.8(4) . . ? C12 C13 H13 119.6 . . ? C14 C13 H13 119.6 . . ? N4 C14 C13 123.2(4) . . ? N4 C14 H14 118.4 . . ? C13 C14 H14 118.4 . . ? N6 C15 N5 124.8(4) . . ? N6 C15 C18 125.6(4) . . ? N5 C15 C18 109.5(4) . . ? C17 C16 N5 111.9(4) . . ? C17 C16 H16 124.1 . . ? N5 C16 H16 124.1 . . ? C16 C17 C18 106.8(4) . . ? C16 C17 H17 126.6 . . ? C18 C17 H17 126.6 . . ? C19 C18 C15 117.6(4) . . ? C19 C18 C17 136.0(4) . . ? C15 C18 C17 106.3(4) . . ? C20 C19 C18 117.7(4) . . ? C20 C19 H19 121.1 . . ? C18 C19 H19 121.1 . . ? C19 C20 C21 120.1(4) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? N6 C21 C20 124.3(4) . . ? N6 C21 H21 117.8 . . ? C20 C21 H21 117.8 . . ? C23 C22 C27 108.0(4) . . ? C23 C22 P1 105.3(3) . . ? C27 C22 P1 114.0(3) . . ? C23 C22 H22 109.8 . . ? C27 C22 H22 109.8 . . ? P1 C22 H22 109.8 . . ? C24 C23 C22 109.0(4) . . ? C24 C23 H23A 109.9 . . ? C22 C23 H23A 109.9 . . ? C24 C23 H23B 109.9 . . ? C22 C23 H23B 109.9 . . ? H23A C23 H23B 108.3 . . ? C25 C24 C23 119.8(4) . . ? C25 C24 Ru1 72.2(2) . . ? C23 C24 Ru1 110.6(3) . . ? C25 C24 H24 115.5 . . ? C23 C24 H24 115.5 . . ? Ru1 C24 H24 115.5 . . ? C24 C25 C26 123.2(4) . . ? C24 C25 Ru1 71.2(2) . . ? C26 C25 Ru1 118.1(3) . . ? C24 C25 H25 112.7 . . ? C26 C25 H25 112.7 . . ? Ru1 C25 H25 112.7 . . ? C25 C26 C27 113.2(4) . . ? C25 C26 H26A 108.9 . . ? C27 C26 H26A 108.9 . . ? C25 C26 H26B 108.9 . . ? C27 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? C26 C27 C22 112.9(4) . . ? C26 C27 H27A 109.0 . . ? C22 C27 H27A 109.0 . . ? C26 C27 H27B 109.0 . . ? C22 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? C33 C28 C29 110.3(4) . . ? C33 C28 P1 117.5(3) . . ? C29 C28 P1 113.7(3) . . ? C33 C28 H28 104.6 . . ? C29 C28 H28 104.6 . . ? P1 C28 H28 104.6 . . ? C30 C29 C28 110.0(4) . . ? C30 C29 H29A 109.7 . . ? C28 C29 H29A 109.7 . . ? C30 C29 H29B 109.7 . . ? C28 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C31 C30 C29 110.7(4) . . ? C31 C30 H30A 109.5 . . ? C29 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C30 C31 C32 110.8(4) . . ? C30 C31 H31A 109.5 . . ? C32 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C32 C31 H31B 109.5 . . ? H31A C31 H31B 108.1 . . ? C31 C32 C33 110.7(4) . . ? C31 C32 H32A 109.5 . . ? C33 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C33 C32 H32B 109.5 . . ? H32A C32 H32B 108.1 . . ? C28 C33 C32 110.6(4) . . ? C28 C33 H33A 109.5 . . ? C32 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 108.1 . . ? C39 C34 C35 109.3(3) . . ? C39 C34 P1 118.1(3) . . ? C35 C34 P1 113.4(3) . . ? C39 C34 H34 104.9 . . ? C35 C34 H34 104.9 . . ? P1 C34 H34 104.9 . . ? C36 C35 C34 109.6(4) . . ? C36 C35 H35A 109.7 . . ? C34 C35 H35A 109.7 . . ? C36 C35 H35B 109.7 . . ? C34 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C35 110.2(4) . . ? C37 C36 H36A 109.6 . . ? C35 C36 H36A 109.6 . . ? C37 C36 H36B 109.6 . . ? C35 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C36 C37 C38 111.1(4) . . ? C36 C37 H37A 109.4 . . ? C38 C37 H37A 109.4 . . ? C36 C37 H37B 109.4 . . ? C38 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? C39 C38 C37 111.8(4) . . ? C39 C38 H38A 109.3 . . ? C37 C38 H38A 109.3 . . ? C39 C38 H38B 109.3 . . ? C37 C38 H38B 109.3 . . ? H38A C38 H38B 107.9 . . ? C38 C39 C34 110.7(4) . . ? C38 C39 H39A 109.5 . . ? C34 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 108.1 . . ? N10 Ru2 N8 92.87(14) . . ? N10 Ru2 C63 154.12(15) . . ? N8 Ru2 C63 88.82(15) . . ? N10 Ru2 C64 168.83(14) . . ? N8 Ru2 C64 86.28(15) . . ? C63 Ru2 C64 37.05(15) . . ? N10 Ru2 P2 93.60(10) . . ? N8 Ru2 P2 172.02(10) . . ? C63 Ru2 P2 83.33(12) . . ? C64 Ru2 P2 88.26(12) . . ? N10 Ru2 Cl2 89.02(9) . . ? N8 Ru2 Cl2 90.77(9) . . ? C63 Ru2 Cl2 116.79(12) . . ? C64 Ru2 Cl2 79.86(11) . . ? P2 Ru2 Cl2 93.99(4) . . ? N10 Ru2 H2 86.7(13) . . ? N8 Ru2 H2 84.5(15) . . ? C63 Ru2 H2 67.7(13) . . ? C64 Ru2 H2 104.3(13) . . ? P2 Ru2 H2 91.3(15) . . ? Cl2 Ru2 H2 173.4(14) . . ? C67 P2 C61 102.8(2) . . ? C67 P2 C73 109.6(2) . . ? C61 P2 C73 103.8(2) . . ? C67 P2 Ru2 122.60(16) . . ? C61 P2 Ru2 101.92(15) . . ? C73 P2 Ru2 113.46(14) . . ? C40 N7 C41 106.4(4) . . ? C40 N7 B2 127.6(4) . . ? C41 N7 B2 126.0(4) . . ? C40 N8 C46 114.9(4) . . ? C40 N8 Ru2 118.8(3) . . ? C46 N8 Ru2 126.1(3) . . ? C47 N9 C48 105.9(3) . . ? C47 N9 B2 123.0(3) . . ? C48 N9 B2 129.4(4) . . ? C53 N10 C47 114.7(4) . . ? C53 N10 Ru2 125.6(3) . . ? C47 N10 Ru2 119.4(3) . . ? C55 N11 C54 104.5(4) . . ? C55 N11 B2 126.8(4) . . ? C54 N11 B2 127.4(4) . . ? C60 N12 C54 114.1(4) . . ? N7 B2 N11 112.6(4) . . ? N7 B2 N9 112.3(4) . . ? N11 B2 N9 111.5(4) . . ? N7 B2 H2 107(2) . . ? N11 B2 H2 102(2) . . ? N9 B2 H2 111(2) . . ? N8 C40 N7 124.6(4) . . ? N8 C40 C43 125.6(4) . . ? N7 C40 C43 109.7(4) . . ? C42 C41 N7 111.8(4) . . ? C42 C41 H41 124.1 . . ? N7 C41 H41 124.1 . . ? C41 C42 C43 106.3(4) . . ? C41 C42 H42 126.8 . . ? C43 C42 H42 126.8 . . ? C44 C43 C40 117.8(4) . . ? C44 C43 C42 136.4(4) . . ? C40 C43 C42 105.7(4) . . ? C45 C44 C43 116.6(4) . . ? C45 C44 H44 121.7 . . ? C43 C44 H44 121.7 . . ? C46 C45 C44 121.7(4) . . ? C46 C45 H45 119.1 . . ? C44 C45 H45 119.1 . . ? N8 C46 C45 123.3(4) . . ? N8 C46 H46 118.4 . . ? C45 C46 H46 118.4 . . ? N10 C47 N9 125.1(4) . . ? N10 C47 C50 125.2(4) . . ? N9 C47 C50 109.7(4) . . ? C49 C48 N9 111.0(4) . . ? C49 C48 H48 124.5 . . ? N9 C48 H48 124.5 . . ? C48 C49 C50 107.8(4) . . ? C48 C49 H49 126.1 . . ? C50 C49 H49 126.1 . . ? C51 C50 C49 137.0(4) . . ? C51 C50 C47 117.5(4) . . ? C49 C50 C47 105.6(4) . . ? C52 C51 C50 117.8(4) . . ? C52 C51 H51 121.1 . . ? C50 C51 H51 121.1 . . ? C51 C52 C53 121.0(4) . . ? C51 C52 H52 119.5 . . ? C53 C52 H52 119.5 . . ? N10 C53 C52 123.9(4) . . ? N10 C53 H53 118.0 . . ? C52 C53 H53 118.0 . . ? N12 C54 N11 124.3(4) . . ? N12 C54 C57 126.2(4) . . ? N11 C54 C57 109.5(4) . . ? C56 C55 N11 112.3(5) . . ? C56 C55 H55 123.9 . . ? N11 C55 H55 123.9 . . ? C55 C56 C57 107.0(4) . . ? C55 C56 H56 126.5 . . ? C57 C56 H56 126.5 . . ? C58 C57 C54 116.8(4) . . ? C58 C57 C56 136.6(4) . . ? C54 C57 C56 106.6(4) . . ? C59 C58 C57 118.7(4) . . ? C59 C58 H58 120.7 . . ? C57 C58 H58 120.7 . . ? C58 C59 C60 119.0(4) . . ? C58 C59 H59 120.5 . . ? C60 C59 H59 120.5 . . ? N12 C60 C59 125.3(4) . . ? N12 C60 H60 117.4 . . ? C59 C60 H60 117.4 . . ? C66 C61 C62 107.6(4) . . ? C66 C61 P2 113.8(4) . . ? C62 C61 P2 105.3(3) . . ? C66 C61 H61 110.0 . . ? C62 C61 H61 110.0 . . ? P2 C61 H61 110.0 . . ? C63 C62 C61 108.8(4) . . ? C63 C62 H62A 109.9 . . ? C61 C62 H62A 109.9 . . ? C63 C62 H62B 109.9 . . ? C61 C62 H62B 109.9 . . ? H62A C62 H62B 108.3 . . ? C64 C63 C62 120.0(4) . . ? C64 C63 Ru2 72.4(2) . . ? C62 C63 Ru2 110.4(3) . . ? C64 C63 H63 115.5 . . ? C62 C63 H63 115.5 . . ? Ru2 C63 H63 115.5 . . ? C63 C64 C65 122.6(4) . . ? C63 C64 Ru2 70.5(2) . . ? C65 C64 Ru2 117.3(3) . . ? C63 C64 H64 113.3 . . ? C65 C64 H64 113.3 . . ? Ru2 C64 H64 113.3 . . ? C64 C65 C66 113.7(4) . . ? C64 C65 H65A 108.8 . . ? C66 C65 H65A 108.8 . . ? C64 C65 H65B 108.8 . . ? C66 C65 H65B 108.8 . . ? H65A C65 H65B 107.7 . . ? C65 C66 C61 112.9(4) . . ? C65 C66 H66A 109.0 . . ? C61 C66 H66A 109.0 . . ? C65 C66 H66B 109.0 . . ? C61 C66 H66B 109.0 . . ? H66A C66 H66B 107.8 . . ? C68 C67 C72 109.7(4) . . ? C68 C67 P2 117.8(3) . . ? C72 C67 P2 114.1(3) . . ? C68 C67 H67 104.6 . . ? C72 C67 H67 104.6 . . ? P2 C67 H67 104.6 . . ? C67 C68 C69 110.0(4) . . ? C67 C68 H68A 109.7 . . ? C69 C68 H68A 109.7 . . ? C67 C68 H68B 109.7 . . ? C69 C68 H68B 109.7 . . ? H68A C68 H68B 108.2 . . ? C68 C69 C70 110.5(5) . . ? C68 C69 H69A 109.6 . . ? C70 C69 H69A 109.6 . . ? C68 C69 H69B 109.6 . . ? C70 C69 H69B 109.6 . . ? H69A C69 H69B 108.1 . . ? C71 C70 C69 112.0(4) . . ? C71 C70 H70A 109.2 . . ? C69 C70 H70A 109.2 . . ? C71 C70 H70B 109.2 . . ? C69 C70 H70B 109.2 . . ? H70A C70 H70B 107.9 . . ? C70 C71 C72 110.2(5) . . ? C70 C71 H71A 109.6 . . ? C72 C71 H71A 109.6 . . ? C70 C71 H71B 109.6 . . ? C72 C71 H71B 109.6 . . ? H71A C71 H71B 108.1 . . ? C71 C72 C67 111.4(4) . . ? C71 C72 H72A 109.3 . . ? C67 C72 H72A 109.3 . . ? C71 C72 H72B 109.3 . . ? C67 C72 H72B 109.3 . . ? H72A C72 H72B 108.0 . . ? C74 C73 C78 109.5(4) . . ? C74 C73 P2 113.6(3) . . ? C78 C73 P2 118.0(3) . . ? C74 C73 H73 104.8 . . ? C78 C73 H73 104.8 . . ? P2 C73 H73 104.8 . . ? C75 C74 C73 110.1(4) . . ? C75 C74 H74A 109.6 . . ? C73 C74 H74A 109.6 . . ? C75 C74 H74B 109.6 . . ? C73 C74 H74B 109.6 . . ? H74A C74 H74B 108.2 . . ? C76 C75 C74 110.1(4) . . ? C76 C75 H75A 109.6 . . ? C74 C75 H75A 109.6 . . ? C76 C75 H75B 109.6 . . ? C74 C75 H75B 109.6 . . ? H75A C75 H75B 108.2 . . ? C75 C76 C77 111.3(4) . . ? C75 C76 H76A 109.4 . . ? C77 C76 H76A 109.4 . . ? C75 C76 H76B 109.4 . . ? C77 C76 H76B 109.4 . . ? H76A C76 H76B 108.0 . . ? C78 C77 C76 112.0(5) . . ? C78 C77 H77A 109.2 . . ? C76 C77 H77A 109.2 . . ? C78 C77 H77B 109.2 . . ? C76 C77 H77B 109.2 . . ? H77A C77 H77B 107.9 . . ? C77 C78 C73 111.5(4) . . ? C77 C78 H78A 109.3 . . ? C73 C78 H78A 109.3 . . ? C77 C78 H78B 109.3 . . ? C73 C78 H78B 109.3 . . ? H78A C78 H78B 108.0 . . ? C80 C79 C84 118.4(6) . . ? C80 C79 C85 119.3(6) . . ? C84 C79 C85 122.3(7) . . ? C79 C80 C81 120.1(6) . . ? C79 C80 H80 120.0 . . ? C81 C80 H80 120.0 . . ? C82 C81 C80 122.5(7) . . ? C82 C81 H81 118.7 . . ? C80 C81 H81 118.7 . . ? C81 C82 C83 116.3(7) . . ? C81 C82 H82 121.8 . . ? C83 C82 H82 121.8 . . ? C84 C83 C82 120.7(6) . . ? C84 C83 H83 119.6 . . ? C82 C83 H83 119.6 . . ? C83 C84 C79 121.8(7) . . ? C83 C84 H84 119.1 . . ? C79 C84 H84 119.1 . . ? C79 C85 H85A 109.5 . . ? C79 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C79 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 P1 C28 134.4(8) . . . . ? N4 Ru1 P1 C28 -81.6(2) . . . . ? C24 Ru1 P1 C28 124.4(2) . . . . ? C25 Ru1 P1 C28 88.0(2) . . . . ? Cl1 Ru1 P1 C28 8.2(2) . . . . ? N2 Ru1 P1 C34 -89.9(8) . . . . ? N4 Ru1 P1 C34 54.07(18) . . . . ? C24 Ru1 P1 C34 -99.93(19) . . . . ? C25 Ru1 P1 C34 -136.31(19) . . . . ? Cl1 Ru1 P1 C34 143.87(16) . . . . ? N2 Ru1 P1 C22 20.7(8) . . . . ? N4 Ru1 P1 C22 164.65(17) . . . . ? C24 Ru1 P1 C22 10.65(19) . . . . ? C25 Ru1 P1 C22 -25.73(19) . . . . ? Cl1 Ru1 P1 C22 -105.54(16) . . . . ? N5 B1 N1 C1 -141.2(4) . . . . ? N3 B1 N1 C1 92.7(5) . . . . ? N5 B1 N1 C2 42.6(6) . . . . ? N3 B1 N1 C2 -83.5(5) . . . . ? N4 Ru1 N2 C1 -76.3(4) . . . . ? C24 Ru1 N2 C1 77.7(4) . . . . ? C25 Ru1 N2 C1 114.2(4) . . . . ? P1 Ru1 N2 C1 67.7(10) . . . . ? Cl1 Ru1 N2 C1 -165.9(3) . . . . ? N4 Ru1 N2 C7 109.4(4) . . . . ? C24 Ru1 N2 C7 -96.6(4) . . . . ? C25 Ru1 N2 C7 -60.0(4) . . . . ? P1 Ru1 N2 C7 -106.5(8) . . . . ? Cl1 Ru1 N2 C7 19.9(4) . . . . ? N5 B1 N3 C8 153.5(4) . . . . ? N1 B1 N3 C8 -80.5(5) . . . . ? N5 B1 N3 C9 -44.1(6) . . . . ? N1 B1 N3 C9 81.9(5) . . . . ? N2 Ru1 N4 C8 84.0(3) . . . . ? C24 Ru1 N4 C8 -9.2(6) . . . . ? C25 Ru1 N4 C8 165.5(7) . . . . ? P1 Ru1 N4 C8 -92.0(3) . . . . ? Cl1 Ru1 N4 C8 174.5(3) . . . . ? N2 Ru1 N4 C14 -101.3(3) . . . . ? C24 Ru1 N4 C14 165.6(3) . . . . ? C25 Ru1 N4 C14 -19.8(10) . . . . ? P1 Ru1 N4 C14 82.8(3) . . . . ? Cl1 Ru1 N4 C14 -10.7(3) . . . . ? N1 B1 N5 C16 -147.5(4) . . . . ? N3 B1 N5 C16 -21.4(6) . . . . ? N1 B1 N5 C15 38.4(6) . . . . ? N3 B1 N5 C15 164.5(4) . . . . ? C7 N2 C1 N1 177.4(4) . . . . ? Ru1 N2 C1 N1 2.6(6) . . . . ? C7 N2 C1 C4 -1.9(7) . . . . ? Ru1 N2 C1 C4 -176.8(4) . . . . ? C2 N1 C1 N2 179.6(4) . . . . ? B1 N1 C1 N2 2.8(8) . . . . ? C2 N1 C1 C4 -1.0(5) . . . . ? B1 N1 C1 C4 -177.8(4) . . . . ? C1 N1 C2 C3 0.7(5) . . . . ? B1 N1 C2 C3 177.6(4) . . . . ? N1 C2 C3 C4 -0.1(6) . . . . ? C2 C3 C4 C5 175.4(6) . . . . ? C2 C3 C4 C1 -0.5(5) . . . . ? N2 C1 C4 C5 3.5(7) . . . . ? N1 C1 C4 C5 -175.9(4) . . . . ? N2 C1 C4 C3 -179.7(5) . . . . ? N1 C1 C4 C3 0.9(5) . . . . ? C3 C4 C5 C6 -178.0(5) . . . . ? C1 C4 C5 C6 -2.5(7) . . . . ? C4 C5 C6 C7 0.3(7) . . . . ? C1 N2 C7 C6 -0.6(7) . . . . ? Ru1 N2 C7 C6 173.8(4) . . . . ? C5 C6 C7 N2 1.4(8) . . . . ? C14 N4 C8 N3 -179.8(4) . . . . ? Ru1 N4 C8 N3 -4.5(6) . . . . ? C14 N4 C8 C11 0.0(6) . . . . ? Ru1 N4 C8 C11 175.3(3) . . . . ? C9 N3 C8 N4 -177.2(4) . . . . ? B1 N3 C8 N4 -11.5(7) . . . . ? C9 N3 C8 C11 3.0(5) . . . . ? B1 N3 C8 C11 168.7(4) . . . . ? C8 N3 C9 C10 -3.2(5) . . . . ? B1 N3 C9 C10 -167.9(4) . . . . ? N3 C9 C10 C11 2.1(5) . . . . ? N4 C8 C11 C12 -1.6(7) . . . . ? N3 C8 C11 C12 178.3(4) . . . . ? N4 C8 C11 C10 178.4(4) . . . . ? N3 C8 C11 C10 -1.7(5) . . . . ? C9 C10 C11 C12 179.8(5) . . . . ? C9 C10 C11 C8 -0.3(5) . . . . ? C8 C11 C12 C13 1.8(6) . . . . ? C10 C11 C12 C13 -178.2(5) . . . . ? C11 C12 C13 C14 -0.7(7) . . . . ? C8 N4 C14 C13 1.2(6) . . . . ? Ru1 N4 C14 C13 -173.8(3) . . . . ? C12 C13 C14 N4 -0.9(7) . . . . ? C21 N6 C15 N5 179.6(4) . . . . ? C21 N6 C15 C18 2.2(6) . . . . ? C16 N5 C15 N6 -175.3(4) . . . . ? B1 N5 C15 N6 -0.2(7) . . . . ? C16 N5 C15 C18 2.6(5) . . . . ? B1 N5 C15 C18 177.6(4) . . . . ? C15 N5 C16 C17 -2.3(5) . . . . ? B1 N5 C16 C17 -177.5(4) . . . . ? N5 C16 C17 C18 1.2(6) . . . . ? N6 C15 C18 C19 -2.5(7) . . . . ? N5 C15 C18 C19 179.7(4) . . . . ? N6 C15 C18 C17 175.9(4) . . . . ? N5 C15 C18 C17 -1.9(5) . . . . ? C16 C17 C18 C19 178.4(5) . . . . ? C16 C17 C18 C15 0.5(5) . . . . ? C15 C18 C19 C20 1.7(6) . . . . ? C17 C18 C19 C20 -176.1(5) . . . . ? C18 C19 C20 C21 -0.9(6) . . . . ? C15 N6 C21 C20 -1.2(6) . . . . ? C19 C20 C21 N6 0.6(7) . . . . ? C28 P1 C22 C23 -167.2(3) . . . . ? C34 P1 C22 C23 77.8(3) . . . . ? Ru1 P1 C22 C23 -39.7(3) . . . . ? C28 P1 C22 C27 -49.0(4) . . . . ? C34 P1 C22 C27 -164.1(3) . . . . ? Ru1 P1 C22 C27 78.5(3) . . . . ? C27 C22 C23 C24 -61.8(5) . . . . ? P1 C22 C23 C24 60.3(4) . . . . ? C22 C23 C24 C25 29.0(5) . . . . ? C22 C23 C24 Ru1 -51.8(4) . . . . ? N2 Ru1 C24 C25 84.8(3) . . . . ? N4 Ru1 C24 C25 178.3(3) . . . . ? P1 Ru1 C24 C25 -96.4(3) . . . . ? Cl1 Ru1 C24 C25 -5.8(3) . . . . ? N2 Ru1 C24 C23 -159.3(3) . . . . ? N4 Ru1 C24 C23 -65.7(5) . . . . ? C25 Ru1 C24 C23 116.0(4) . . . . ? P1 Ru1 C24 C23 19.6(3) . . . . ? Cl1 Ru1 C24 C23 110.2(3) . . . . ? C23 C24 C25 C26 7.7(6) . . . . ? Ru1 C24 C25 C26 111.8(4) . . . . ? C23 C24 C25 Ru1 -104.0(4) . . . . ? N2 Ru1 C25 C24 -94.1(3) . . . . ? N4 Ru1 C25 C24 -176.1(7) . . . . ? P1 Ru1 C25 C24 80.9(3) . . . . ? Cl1 Ru1 C25 C24 174.8(3) . . . . ? N2 Ru1 C25 C26 147.6(3) . . . . ? N4 Ru1 C25 C26 65.6(10) . . . . ? C24 Ru1 C25 C26 -118.3(5) . . . . ? P1 Ru1 C25 C26 -37.4(3) . . . . ? Cl1 Ru1 C25 C26 56.5(3) . . . . ? C24 C25 C26 C27 -10.0(6) . . . . ? Ru1 C25 C26 C27 74.9(5) . . . . ? C25 C26 C27 C22 -24.9(6) . . . . ? C23 C22 C27 C26 61.1(5) . . . . ? P1 C22 C27 C26 -55.5(5) . . . . ? C34 P1 C28 C33 -76.7(4) . . . . ? C22 P1 C28 C33 173.0(4) . . . . ? Ru1 P1 C28 C33 60.0(4) . . . . ? C34 P1 C28 C29 54.4(4) . . . . ? C22 P1 C28 C29 -55.9(4) . . . . ? Ru1 P1 C28 C29 -168.9(3) . . . . ? C33 C28 C29 C30 -58.3(6) . . . . ? P1 C28 C29 C30 167.2(4) . . . . ? C28 C29 C30 C31 57.2(6) . . . . ? C29 C30 C31 C32 -56.5(6) . . . . ? C30 C31 C32 C33 56.2(6) . . . . ? C29 C28 C33 C32 58.3(5) . . . . ? P1 C28 C33 C32 -169.1(3) . . . . ? C31 C32 C33 C28 -57.4(6) . . . . ? C28 P1 C34 C39 -75.3(4) . . . . ? C22 P1 C34 C39 34.4(4) . . . . ? Ru1 P1 C34 C39 143.6(3) . . . . ? C28 P1 C34 C35 54.5(4) . . . . ? C22 P1 C34 C35 164.3(3) . . . . ? Ru1 P1 C34 C35 -86.6(3) . . . . ? C39 C34 C35 C36 -60.4(5) . . . . ? P1 C34 C35 C36 165.5(3) . . . . ? C34 C35 C36 C37 60.1(5) . . . . ? C35 C36 C37 C38 -56.8(6) . . . . ? C36 C37 C38 C39 54.5(6) . . . . ? C37 C38 C39 C34 -55.0(6) . . . . ? C35 C34 C39 C38 57.8(6) . . . . ? P1 C34 C39 C38 -170.6(4) . . . . ? N10 Ru2 P2 C67 -81.9(2) . . . . ? N8 Ru2 P2 C67 133.8(7) . . . . ? C63 Ru2 P2 C67 123.9(2) . . . . ? C64 Ru2 P2 C67 87.0(2) . . . . ? Cl2 Ru2 P2 C67 7.3(2) . . . . ? N10 Ru2 P2 C61 164.27(19) . . . . ? N8 Ru2 P2 C61 20.1(7) . . . . ? C63 Ru2 P2 C61 10.1(2) . . . . ? C64 Ru2 P2 C61 -26.75(19) . . . . ? Cl2 Ru2 P2 C61 -106.46(17) . . . . ? N10 Ru2 P2 C73 53.33(19) . . . . ? N8 Ru2 P2 C73 -90.9(7) . . . . ? C63 Ru2 P2 C73 -100.9(2) . . . . ? C64 Ru2 P2 C73 -137.7(2) . . . . ? Cl2 Ru2 P2 C73 142.59(17) . . . . ? N10 Ru2 N8 C40 -76.1(3) . . . . ? C63 Ru2 N8 C40 78.1(4) . . . . ? C64 Ru2 N8 C40 115.1(3) . . . . ? P2 Ru2 N8 C40 68.2(8) . . . . ? Cl2 Ru2 N8 C40 -165.2(3) . . . . ? N10 Ru2 N8 C46 110.1(4) . . . . ? C63 Ru2 N8 C46 -95.8(4) . . . . ? C64 Ru2 N8 C46 -58.8(4) . . . . ? P2 Ru2 N8 C46 -105.7(7) . . . . ? Cl2 Ru2 N8 C46 21.0(4) . . . . ? N8 Ru2 N10 C53 -103.3(4) . . . . ? C63 Ru2 N10 C53 163.5(4) . . . . ? C64 Ru2 N10 C53 -17.9(10) . . . . ? P2 Ru2 N10 C53 81.4(4) . . . . ? Cl2 Ru2 N10 C53 -12.5(4) . . . . ? N8 Ru2 N10 C47 83.4(3) . . . . ? C63 Ru2 N10 C47 -9.8(6) . . . . ? C64 Ru2 N10 C47 168.7(7) . . . . ? P2 Ru2 N10 C47 -92.0(3) . . . . ? Cl2 Ru2 N10 C47 174.1(3) . . . . ? C40 N7 B2 N11 -138.2(4) . . . . ? C41 N7 B2 N11 42.0(6) . . . . ? C40 N7 B2 N9 95.0(5) . . . . ? C41 N7 B2 N9 -84.8(5) . . . . ? C55 N11 B2 N7 -152.5(4) . . . . ? C54 N11 B2 N7 42.4(6) . . . . ? C55 N11 B2 N9 -25.2(6) . . . . ? C54 N11 B2 N9 169.7(4) . . . . ? C47 N9 B2 N7 -80.7(5) . . . . ? C48 N9 B2 N7 82.2(5) . . . . ? C47 N9 B2 N11 151.9(4) . . . . ? C48 N9 B2 N11 -45.2(6) . . . . ? C46 N8 C40 N7 177.8(4) . . . . ? Ru2 N8 C40 N7 3.3(6) . . . . ? C46 N8 C40 C43 -1.3(7) . . . . ? Ru2 N8 C40 C43 -175.8(3) . . . . ? C41 N7 C40 N8 -179.6(4) . . . . ? B2 N7 C40 N8 0.5(8) . . . . ? C41 N7 C40 C43 -0.3(5) . . . . ? B2 N7 C40 C43 179.8(4) . . . . ? C40 N7 C41 C42 -0.5(6) . . . . ? B2 N7 C41 C42 179.3(4) . . . . ? N7 C41 C42 C43 1.1(6) . . . . ? N8 C40 C43 C44 2.5(7) . . . . ? N7 C40 C43 C44 -176.8(4) . . . . ? N8 C40 C43 C42 -179.7(4) . . . . ? N7 C40 C43 C42 1.0(5) . . . . ? C41 C42 C43 C44 175.9(5) . . . . ? C41 C42 C43 C40 -1.3(5) . . . . ? C40 C43 C44 C45 -2.1(7) . . . . ? C42 C43 C44 C45 -179.0(5) . . . . ? C43 C44 C45 C46 0.9(7) . . . . ? C40 N8 C46 C45 -0.1(7) . . . . ? Ru2 N8 C46 C45 174.0(4) . . . . ? C44 C45 C46 N8 0.2(8) . . . . ? C53 N10 C47 N9 -178.7(4) . . . . ? Ru2 N10 C47 N9 -4.6(6) . . . . ? C53 N10 C47 C50 -0.2(7) . . . . ? Ru2 N10 C47 C50 173.8(3) . . . . ? C48 N9 C47 N10 -177.9(4) . . . . ? B2 N9 C47 N10 -11.5(7) . . . . ? C48 N9 C47 C50 3.5(5) . . . . ? B2 N9 C47 C50 169.8(4) . . . . ? C47 N9 C48 C49 -3.0(5) . . . . ? B2 N9 C48 C49 -168.2(4) . . . . ? N9 C48 C49 C50 1.4(6) . . . . ? C48 C49 C50 C51 -179.8(5) . . . . ? C48 C49 C50 C47 0.8(6) . . . . ? N10 C47 C50 C51 -0.9(7) . . . . ? N9 C47 C50 C51 177.7(4) . . . . ? N10 C47 C50 C49 178.6(5) . . . . ? N9 C47 C50 C49 -2.7(5) . . . . ? C49 C50 C51 C52 -178.4(6) . . . . ? C47 C50 C51 C52 1.0(7) . . . . ? C50 C51 C52 C53 0.0(7) . . . . ? C47 N10 C53 C52 1.4(6) . . . . ? Ru2 N10 C53 C52 -172.3(3) . . . . ? C51 C52 C53 N10 -1.3(7) . . . . ? C60 N12 C54 N11 179.5(4) . . . . ? C60 N12 C54 C57 1.8(6) . . . . ? C55 N11 C54 N12 -176.0(4) . . . . ? B2 N11 C54 N12 -8.3(7) . . . . ? C55 N11 C54 C57 2.1(5) . . . . ? B2 N11 C54 C57 169.7(4) . . . . ? C54 N11 C55 C56 -1.5(5) . . . . ? B2 N11 C55 C56 -169.3(4) . . . . ? N11 C55 C56 C57 0.4(5) . . . . ? N12 C54 C57 C58 -1.6(6) . . . . ? N11 C54 C57 C58 -179.6(4) . . . . ? N12 C54 C57 C56 176.1(4) . . . . ? N11 C54 C57 C56 -1.9(5) . . . . ? C55 C56 C57 C58 177.9(5) . . . . ? C55 C56 C57 C54 0.9(5) . . . . ? C54 C57 C58 C59 0.3(6) . . . . ? C56 C57 C58 C59 -176.5(5) . . . . ? C57 C58 C59 C60 0.5(6) . . . . ? C54 N12 C60 C59 -0.8(6) . . . . ? C58 C59 C60 N12 -0.3(7) . . . . ? C67 P2 C61 C66 -49.3(4) . . . . ? C73 P2 C61 C66 -163.4(3) . . . . ? Ru2 P2 C61 C66 78.5(3) . . . . ? C67 P2 C61 C62 -166.9(3) . . . . ? C73 P2 C61 C62 79.0(3) . . . . ? Ru2 P2 C61 C62 -39.1(3) . . . . ? C66 C61 C62 C63 -61.6(5) . . . . ? P2 C61 C62 C63 60.2(4) . . . . ? C61 C62 C63 C64 28.8(5) . . . . ? C61 C62 C63 Ru2 -52.2(4) . . . . ? N10 Ru2 C63 C64 179.5(3) . . . . ? N8 Ru2 C63 C64 85.4(3) . . . . ? P2 Ru2 C63 C64 -96.0(3) . . . . ? Cl2 Ru2 C63 C64 -4.9(3) . . . . ? N10 Ru2 C63 C62 -64.2(5) . . . . ? N8 Ru2 C63 C62 -158.4(3) . . . . ? C64 Ru2 C63 C62 116.2(4) . . . . ? P2 Ru2 C63 C62 20.3(3) . . . . ? Cl2 Ru2 C63 C62 111.4(3) . . . . ? C62 C63 C64 C65 6.7(6) . . . . ? Ru2 C63 C64 C65 110.5(4) . . . . ? C62 C63 C64 Ru2 -103.9(4) . . . . ? N8 Ru2 C64 C63 -93.0(3) . . . . ? P2 Ru2 C64 C63 81.2(3) . . . . ? Cl2 Ru2 C64 C63 175.6(3) . . . . ? N10 Ru2 C64 C65 63.6(9) . . . . ? N8 Ru2 C64 C65 149.6(3) . . . . ? C63 Ru2 C64 C65 -117.4(5) . . . . ? P2 Ru2 C64 C65 -36.2(3) . . . . ? Cl2 Ru2 C64 C65 58.1(3) . . . . ? C63 C64 C65 C66 -7.7(6) . . . . ? Ru2 C64 C65 C66 75.7(5) . . . . ? C64 C65 C66 C61 -27.3(6) . . . . ? C62 C61 C66 C65 62.5(5) . . . . ? P2 C61 C66 C65 -53.7(5) . . . . ? C61 P2 C67 C68 172.1(4) . . . . ? C73 P2 C67 C68 -78.0(4) . . . . ? Ru2 P2 C67 C68 58.7(4) . . . . ? C61 P2 C67 C72 -57.1(4) . . . . ? C73 P2 C67 C72 52.8(4) . . . . ? Ru2 P2 C67 C72 -170.5(3) . . . . ? C72 C67 C68 C69 58.3(5) . . . . ? P2 C67 C68 C69 -168.9(4) . . . . ? C67 C68 C69 C70 -57.0(6) . . . . ? C68 C69 C70 C71 55.8(7) . . . . ? C69 C70 C71 C72 -55.3(6) . . . . ? C70 C71 C72 C67 56.8(6) . . . . ? C68 C67 C72 C71 -58.8(6) . . . . ? P2 C67 C72 C71 166.5(4) . . . . ? C67 P2 C73 C74 54.3(4) . . . . ? C61 P2 C73 C74 163.5(3) . . . . ? Ru2 P2 C73 C74 -86.7(3) . . . . ? C67 P2 C73 C78 -75.8(4) . . . . ? C61 P2 C73 C78 33.4(4) . . . . ? Ru2 P2 C73 C78 143.2(3) . . . . ? C78 C73 C74 C75 -59.0(5) . . . . ? P2 C73 C74 C75 166.8(3) . . . . ? C73 C74 C75 C76 59.8(5) . . . . ? C74 C75 C76 C77 -56.7(6) . . . . ? C75 C76 C77 C78 54.2(6) . . . . ? C76 C77 C78 C73 -53.9(6) . . . . ? C74 C73 C78 C77 56.2(5) . . . . ? P2 C73 C78 C77 -171.8(4) . . . . ? C84 C79 C80 C81 -0.5(8) . . . . ? C85 C79 C80 C81 178.2(5) . . . . ? C79 C80 C81 C82 -1.0(9) . . . . ? C80 C81 C82 C83 1.0(9) . . . . ? C81 C82 C83 C84 0.4(8) . . . . ? C82 C83 C84 C79 -1.9(9) . . . . ? C80 C79 C84 C83 1.9(8) . . . . ? C85 C79 C84 C83 -176.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.951 _refine_diff_density_min -0.743 _refine_diff_density_rms 0.092 #===END