#------------------------------------------------------------------------------ #$Date: 2017-10-22 05:43:45 +0300 (Sun, 22 Oct 2017) $ #$Revision: 202248 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229371.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7229371 loop_ _publ_author_name 'Nguyen, Duc Hanh' 'Raffa, Guillaume' 'Morin, Yohann' 'Desset, Simon Laurent' 'Capet, Fr\'ed\'eric' 'nardello-rataj, veronique' 'Dumeignil, Franck Yves' 'Gauvin, R\'egis' _publ_section_title ; Solvent- and Base-Free Synthesis of Wax Esters from Fatty Acid Methyl Esters by Consecutive One-Pot, Two-Step Catalysis. ; _journal_name_full 'Green Chem.' _journal_paper_doi 10.1039/C7GC02764H _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C17 H40 B N O P2 Ru' _chemical_formula_sum 'C17 H40 B N O P2 Ru' _chemical_formula_weight 448.32 _chemical_name_systematic 'Carbonyl(trihydroborato)(hydruro)[bis(2-diisopropylphosphinoethyl)amido] ruthenium(II)' _chemical_properties_physical ', Air-sensitive,Moisture-sensitive,Oxygen-sensitive' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2017-01-18 _audit_creation_method ; Olex2 1.2 (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; _audit_update_record ; 2017-06-21 deposited with the CCDC. 2017-10-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.1736(5) _cell_length_b 15.6168(7) _cell_length_c 20.0291(8) _cell_measurement_reflns_used 9859 _cell_measurement_temperature 99.98 _cell_measurement_theta_max 30.16 _cell_measurement_theta_min 2.61 _cell_volume 4433.4(3) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015a)' _diffrn_ambient_temperature 99.98 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0619 _diffrn_reflns_av_unetI/netI 0.0494 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 80842 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 30.509 _diffrn_reflns_theta_min 1.653 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.855 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6981 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0697 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.9357. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.343 _exptl_crystal_description prism _exptl_crystal_F_000 1888 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluene and n-pentane' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.413 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.081 _refine_ls_abs_structure_details ; Flack x determined using 4793 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.022(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 463 _refine_ls_number_reflns 13439 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.0416 _refine_ls_R_factor_gt 0.0302 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.8064P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.0528 _reflns_Friedel_coverage 0.825 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.990 _reflns_number_gt 11682 _reflns_number_total 13439 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7gc02764h2.cif _cod_data_source_block mo_dhng285 _cod_database_code 7229371 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C14(H14), C31(H31), C11(H11), C4(H4), C28(H28), C21(H21), C1(H1), C18(H18) 2.b Secondary CH2 refined with riding coordinates: C27(H27A,H27B), C8(H8A,H8B), C7(H7A,H7B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C9(H9A,H9B), C10(H10A,H10B) 2.c Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C2(H2D,H2E, H2F), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C13(H13A, H13B,H13C) ; _shelx_res_file ; mo_dhng285.res created by SHELXL-2014/7 TITL mo_dhng285_a.res in P2(1)2(1)2(1) REM Old TITL mo_DHNG285 in P212121 #19 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.055, Rweak 0.017, Alpha 0.008, Orientation as input REM Flack x = -0.002 ( 0.011 ) from Parsons' quotients REM Formula found by SHELXT: C35 B N2 O2 P4 Ru2 CELL 0.71073 14.1736 15.6168 20.0291 90 90 90 ZERR 8 0.0005 0.0007 0.0008 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B N O P Ru UNIT 136 320 8 8 8 16 8 L.S. 4 PLAN 20 TEMP -173.17 BOND $H LIST 4 MORE -1 CONF fmap 2 acta 52 REM REM REM WGHT 0.016000 0.806400 FVAR 0.21031 RU2 7 1.023580 0.775584 0.586223 11.00000 0.01003 0.01340 = 0.01033 -0.00005 0.00041 -0.00035 RU1 7 0.523473 0.258037 0.647149 11.00000 0.01470 0.01315 = 0.00984 -0.00117 0.00020 -0.00035 P3 6 1.015582 0.917390 0.553972 11.00000 0.01211 0.01303 = 0.01367 -0.00169 0.00093 0.00003 P2 6 0.682401 0.241803 0.668881 11.00000 0.01489 0.01603 = 0.01209 -0.00152 0.00052 -0.00347 P4 6 0.986696 0.631802 0.591783 11.00000 0.01342 0.01409 = 0.01237 0.00119 -0.00017 -0.00040 P1 6 0.361888 0.260884 0.662549 11.00000 0.01618 0.01452 = 0.01290 0.00008 0.00012 0.00208 N1 4 0.525953 0.335338 0.734922 11.00000 0.01935 0.01638 = 0.01360 -0.00476 -0.00060 0.00080 O1 5 0.521836 0.169197 0.514022 11.00000 0.03248 0.04666 = 0.01871 -0.01334 0.00019 0.00072 O2 5 1.234712 0.754930 0.584135 11.00000 0.01415 0.03912 = 0.03212 0.00647 0.00191 0.00181 N2 4 0.876687 0.792195 0.605590 11.00000 0.01285 0.01365 = 0.01669 -0.00143 -0.00041 -0.00152 C14 1 0.720978 0.134890 0.696708 11.00000 0.01421 0.01840 = 0.01984 0.00272 -0.00187 -0.00051 AFIX 13 H14 2 0.791372 0.135836 0.699984 11.00000 -1.20000 AFIX 0 C31 1 0.993675 0.569793 0.513583 11.00000 0.03098 0.01571 = 0.01836 -0.00086 0.00105 -0.00127 AFIX 13 H31 2 0.977992 0.508902 0.524328 11.00000 -1.20000 AFIX 0 C27 1 0.860704 0.633336 0.615297 11.00000 0.01418 0.01899 = 0.02005 0.00131 -0.00059 -0.00319 AFIX 23 H27A 2 0.827772 0.584515 0.594059 11.00000 -1.20000 H27B 2 0.854587 0.627317 0.664311 11.00000 -1.20000 AFIX 0 C8 1 0.439153 0.332463 0.776554 11.00000 0.02343 0.02044 = 0.01544 -0.00574 0.00234 0.00115 AFIX 23 H8A 2 0.438505 0.382781 0.806615 11.00000 -1.20000 H8B 2 0.440831 0.280415 0.804746 11.00000 -1.20000 AFIX 0 C11 1 0.775705 0.271306 0.607844 11.00000 0.02207 0.02436 = 0.01833 -0.00290 0.00527 -0.00799 AFIX 13 H11 2 0.774850 0.226508 0.572175 11.00000 -1.20000 AFIX 0 C7 1 0.348291 0.332004 0.735221 11.00000 0.02301 0.01859 = 0.01703 -0.00401 0.00090 0.00452 AFIX 23 H7A 2 0.333916 0.390845 0.719898 11.00000 -1.20000 H7B 2 0.295083 0.311983 0.763179 11.00000 -1.20000 AFIX 0 C4 1 0.304862 0.157946 0.684558 11.00000 0.01726 0.01749 = 0.01878 0.00252 0.00250 0.00031 AFIX 13 H4 2 0.235058 0.167115 0.685822 11.00000 -1.20000 AFIX 0 C28 1 1.041542 0.558095 0.652402 11.00000 0.01461 0.02229 = 0.02129 0.00665 -0.00242 -0.00046 AFIX 13 H28 2 1.105559 0.543340 0.634847 11.00000 -1.20000 AFIX 0 C24 1 0.893798 0.947512 0.575743 11.00000 0.01346 0.01775 = 0.02465 -0.00148 0.00137 0.00281 AFIX 23 H24A 2 0.892559 0.973816 0.620707 11.00000 -1.20000 H24B 2 0.869800 0.990070 0.543284 11.00000 -1.20000 AFIX 0 C25 1 0.831093 0.867986 0.574824 11.00000 0.01317 0.01708 = 0.02712 -0.00150 -0.00007 0.00116 AFIX 23 H25A 2 0.771840 0.880646 0.599064 11.00000 -1.20000 H25B 2 0.814451 0.854321 0.528017 11.00000 -1.20000 AFIX 0 C21 1 1.026946 0.941709 0.464039 11.00000 0.02186 0.01453 = 0.01658 0.00232 -0.00099 0.00314 AFIX 13 H21 2 1.019078 1.004899 0.458182 11.00000 -1.20000 AFIX 0 C16 1 0.682189 0.110277 0.765554 11.00000 0.02516 0.02613 = 0.02497 0.00712 0.00054 -0.00122 AFIX 137 H16A 2 0.702526 0.152663 0.798640 11.00000 -1.50000 H16B 2 0.706145 0.053670 0.778147 11.00000 -1.50000 H16C 2 0.613107 0.108770 0.763872 11.00000 -1.50000 AFIX 0 C6 1 0.336375 0.125038 0.753167 11.00000 0.02084 0.02199 = 0.02360 0.00598 0.00267 0.00251 AFIX 137 H6A 2 0.404816 0.116121 0.753027 11.00000 -1.50000 H6B 2 0.304542 0.070735 0.762856 11.00000 -1.50000 H6C 2 0.319905 0.167229 0.787460 11.00000 -1.50000 AFIX 0 C1 1 0.277675 0.304019 0.599804 11.00000 0.02249 0.01888 = 0.01664 0.00136 -0.00296 0.00257 AFIX 13 H1 2 0.264364 0.256600 0.567601 11.00000 -1.20000 AFIX 0 C26 1 0.815849 0.716410 0.593100 11.00000 0.01279 0.01774 = 0.02166 -0.00196 -0.00196 -0.00354 AFIX 23 H26A 2 0.801757 0.712936 0.544765 11.00000 -1.20000 H26B 2 0.755321 0.724049 0.617039 11.00000 -1.20000 AFIX 0 C5 1 0.326469 0.091497 0.630698 11.00000 0.02121 0.01899 = 0.02594 -0.00150 0.00085 -0.00341 AFIX 137 H5A 2 0.305329 0.112990 0.587230 11.00000 -1.50000 H5B 2 0.293359 0.038031 0.641048 11.00000 -1.50000 H5C 2 0.394579 0.080849 0.629268 11.00000 -1.50000 AFIX 0 C12 1 0.753719 0.355990 0.573990 11.00000 0.02729 0.04229 = 0.02507 0.01532 0.00283 -0.00666 AFIX 137 H12A 2 0.691092 0.353062 0.553381 11.00000 -1.50000 H12B 2 0.801152 0.367497 0.539539 11.00000 -1.50000 H12C 2 0.754724 0.402063 0.607202 11.00000 -1.50000 AFIX 0 C23 1 0.952016 0.897124 0.421746 11.00000 0.03404 0.02441 = 0.02011 0.00224 -0.00772 -0.00083 AFIX 137 H23A 2 0.957154 0.834998 0.427612 11.00000 -1.50000 H23B 2 0.961565 0.911583 0.374616 11.00000 -1.50000 H23C 2 0.889225 0.916167 0.435859 11.00000 -1.50000 AFIX 0 C32 1 1.094165 0.571883 0.486491 11.00000 0.04743 0.03463 = 0.03194 -0.01167 0.01502 0.00621 AFIX 137 H32A 2 1.111632 0.631058 0.475888 11.00000 -1.50000 H32B 2 1.097909 0.536851 0.445982 11.00000 -1.50000 H32C 2 1.137550 0.549083 0.520186 11.00000 -1.50000 AFIX 0 C30 1 0.987497 0.473760 0.660960 11.00000 0.02706 0.01954 = 0.02279 0.00523 -0.00068 0.00280 AFIX 137 H30A 2 0.923976 0.485763 0.677869 11.00000 -1.50000 H30B 2 1.021041 0.437005 0.692729 11.00000 -1.50000 H30C 2 0.982928 0.444608 0.617752 11.00000 -1.50000 AFIX 0 C3 1 0.182254 0.331449 0.629360 11.00000 0.02070 0.03185 = 0.02699 0.00273 -0.00413 0.00938 AFIX 137 H3A 2 0.155740 0.284186 0.655512 11.00000 -1.50000 H3B 2 0.138810 0.346294 0.593098 11.00000 -1.50000 H3C 2 0.191382 0.381355 0.658311 11.00000 -1.50000 AFIX 0 C34 1 1.152844 0.763446 0.584405 11.00000 0.01892 0.01671 = 0.01431 0.00404 0.00127 -0.00113 C22 1 1.125662 0.917604 0.439620 11.00000 0.02949 0.02848 = 0.01768 0.00409 0.00824 0.00844 AFIX 137 H22A 2 1.173047 0.946831 0.467012 11.00000 -1.50000 H22B 2 1.132934 0.935015 0.392895 11.00000 -1.50000 H22C 2 1.134268 0.855519 0.443305 11.00000 -1.50000 AFIX 0 C17 1 0.522628 0.203994 0.564944 11.00000 0.01646 0.02404 = 0.01806 -0.00162 0.00058 0.00190 C29 1 1.055687 0.602076 0.719386 11.00000 0.03489 0.02863 = 0.02403 0.01258 -0.01517 -0.01182 AFIX 137 H29A 2 1.092869 0.654358 0.713069 11.00000 -1.50000 H29B 2 1.089166 0.563395 0.749770 11.00000 -1.50000 H29C 2 0.994142 0.616820 0.738493 11.00000 -1.50000 AFIX 0 C9 1 0.610157 0.325562 0.779127 11.00000 0.02565 0.02307 = 0.01697 -0.00615 -0.00116 -0.00224 AFIX 23 H9A 2 0.600419 0.275567 0.808726 11.00000 -1.20000 H9B 2 0.615757 0.377009 0.807734 11.00000 -1.20000 AFIX 0 C19 1 1.103010 0.982237 0.667300 11.00000 0.02677 0.02975 = 0.02028 -0.00801 -0.00080 -0.00898 AFIX 137 H19A 2 1.041183 0.978475 0.689008 11.00000 -1.50000 H19B 2 1.139903 1.028194 0.687999 11.00000 -1.50000 H19C 2 1.136451 0.927716 0.672491 11.00000 -1.50000 AFIX 0 C2 1 0.321517 0.376898 0.559605 11.00000 0.03285 0.02890 = 0.02647 0.01433 -0.00493 0.00128 AFIX 137 H2D 2 0.339172 0.423601 0.589803 11.00000 -1.50000 H2E 2 0.275699 0.397918 0.526830 11.00000 -1.50000 H2F 2 0.377828 0.355968 0.536372 11.00000 -1.50000 AFIX 0 C33 1 0.923272 0.600844 0.460770 11.00000 0.05392 0.02379 = 0.01599 -0.00253 -0.00756 -0.00383 AFIX 137 H33A 2 0.858827 0.593674 0.477592 11.00000 -1.50000 H33B 2 0.931199 0.567238 0.419831 11.00000 -1.50000 H33C 2 0.934781 0.661472 0.451122 11.00000 -1.50000 AFIX 0 C18 1 1.089709 1.001506 0.592880 11.00000 0.01635 0.01921 = 0.02064 -0.00414 0.00106 -0.00283 AFIX 13 H18 2 1.153409 0.997871 0.571604 11.00000 -1.20000 AFIX 0 C10 1 0.702267 0.313470 0.740580 11.00000 0.02061 0.01961 = 0.01674 -0.00508 -0.00249 -0.00642 AFIX 23 H10A 2 0.750778 0.288564 0.770372 11.00000 -1.20000 H10B 2 0.725460 0.369650 0.724612 11.00000 -1.20000 AFIX 0 C15 1 0.694314 0.066839 0.645858 11.00000 0.02663 0.01963 = 0.02958 -0.00460 0.00382 0.00257 AFIX 137 H15A 2 0.625450 0.062204 0.643375 11.00000 -1.50000 H15B 2 0.720989 0.011626 0.659438 11.00000 -1.50000 H15C 2 0.719311 0.082804 0.601969 11.00000 -1.50000 AFIX 0 C20 1 1.053781 1.092315 0.581750 11.00000 0.03613 0.01687 = 0.03618 -0.00526 -0.00204 -0.00502 AFIX 137 H20A 2 1.049340 1.103653 0.533729 11.00000 -1.50000 H20B 2 1.097575 1.133179 0.602205 11.00000 -1.50000 H20C 2 0.991313 1.098538 0.602154 11.00000 -1.50000 AFIX 0 C13 1 0.875871 0.271936 0.637045 11.00000 0.02161 0.02684 = 0.04060 0.00568 0.00823 -0.00500 AFIX 137 H13A 2 0.879517 0.314304 0.673046 11.00000 -1.50000 H13B 2 0.921129 0.286832 0.601925 11.00000 -1.50000 H13C 2 0.890895 0.215073 0.654800 11.00000 -1.50000 AFIX 0 B2 3 0.913690 0.803888 0.677871 11.00000 0.01700 0.02340 = 0.01516 -0.00231 0.00394 -0.00398 B1 3 0.531843 0.406769 0.681710 11.00000 0.03126 0.01514 = 0.02250 0.00013 0.00157 -0.00307 H1A 2 0.465338 0.450440 0.680199 11.00000 0.02215 H2A 2 0.890664 0.754868 0.712356 11.00000 0.01585 H 2 1.020573 0.755164 0.510864 11.00000 0.02835 H2B 2 0.900391 0.868011 0.698200 11.00000 0.01579 HA 2 0.521159 0.169178 0.683409 11.00000 0.04150 H1B 2 0.595722 0.446087 0.684534 11.00000 0.01928 H2C 2 1.002571 0.800629 0.673437 11.00000 0.05572 H1C 2 0.534326 0.359489 0.626443 11.00000 0.03406 HKLF 4 REM mo_dhng285_a.res in P2(1)2(1)2(1) REM R1 = 0.0302 for 11682 Fo > 4sig(Fo) and 0.0416 for all 13439 data REM 463 parameters refined using 0 restraints END WGHT 0.0160 0.8064 REM Highest difference peak 0.413, deepest hole -0.417, 1-sigma level 0.081 Q1 1 0.3406 0.3003 0.6925 11.00000 0.05 0.41 Q2 1 0.5184 0.1989 0.6059 11.00000 0.05 0.40 Q3 1 0.5176 0.4779 0.7047 11.00000 0.05 0.38 Q4 1 0.5550 0.2246 0.5982 11.00000 0.05 0.38 Q5 1 0.5613 0.2736 0.5574 11.00000 0.05 0.37 Q6 1 0.9347 0.6208 0.5991 11.00000 0.05 0.37 Q7 1 0.9792 0.7212 0.5896 11.00000 0.05 0.37 Q8 1 0.7228 0.1827 0.6851 11.00000 0.05 0.36 Q9 1 0.9979 0.8391 0.5953 11.00000 0.05 0.36 Q10 1 1.1822 0.9767 0.4470 11.00000 0.05 0.34 Q11 1 0.7372 0.2417 0.6328 11.00000 0.05 0.34 Q12 1 0.5521 0.1874 0.6404 11.00000 0.05 0.34 Q13 1 0.6774 0.0624 0.5666 11.00000 0.05 0.34 Q14 1 0.8619 0.3805 0.6974 11.00000 0.05 0.34 Q15 1 0.4334 0.2476 0.6694 11.00000 0.05 0.33 Q16 1 1.1231 0.4759 0.4979 11.00000 0.05 0.33 Q17 1 0.5575 0.3022 0.6720 11.00000 0.05 0.32 Q18 1 0.9450 0.7408 0.5519 11.00000 0.05 0.32 Q19 1 0.9797 0.5704 0.7428 11.00000 0.05 0.32 Q20 1 0.3160 0.1321 0.6524 11.00000 0.05 0.31 ; _shelx_res_checksum 10053 _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Ru2 Ru 1.02358(2) 0.77558(2) 0.58622(2) 0.01125(5) Uani 1 1 d . Ru1 Ru 0.52347(2) 0.25804(2) 0.64715(2) 0.01256(5) Uani 1 1 d . P3 P 1.01558(7) 0.91739(5) 0.55397(4) 0.01294(15) Uani 1 1 d . P2 P 0.68240(6) 0.24180(6) 0.66888(4) 0.01434(17) Uani 1 1 d . P4 P 0.98670(6) 0.63180(5) 0.59178(4) 0.01329(15) Uani 1 1 d . P1 P 0.36189(6) 0.26088(6) 0.66255(4) 0.01453(17) Uani 1 1 d . N1 N 0.5260(2) 0.33534(16) 0.73492(12) 0.0164(5) Uani 1 1 d . O1 O 0.5218(2) 0.16920(17) 0.51402(11) 0.0326(6) Uani 1 1 d . O2 O 1.23471(15) 0.75493(17) 0.58413(12) 0.0285(6) Uani 1 1 d . N2 N 0.87669(18) 0.79220(17) 0.60559(12) 0.0144(6) Uani 1 1 d . C14 C 0.7210(2) 0.1349(2) 0.69671(16) 0.0175(7) Uani 1 1 d . H14 H 0.7914 0.1358 0.7000 0.021 Uiso 1 1 calc R C31 C 0.9937(2) 0.5698(2) 0.51358(15) 0.0217(8) Uani 1 1 d . H31 H 0.9780 0.5089 0.5243 0.026 Uiso 1 1 calc R C27 C 0.8607(2) 0.6333(2) 0.61530(16) 0.0177(7) Uani 1 1 d . H27A H 0.8278 0.5845 0.5941 0.021 Uiso 1 1 calc R H27B H 0.8546 0.6273 0.6643 0.021 Uiso 1 1 calc R C8 C 0.4392(2) 0.3325(2) 0.77655(16) 0.0198(7) Uani 1 1 d . H8A H 0.4385 0.3828 0.8066 0.024 Uiso 1 1 calc R H8B H 0.4408 0.2804 0.8047 0.024 Uiso 1 1 calc R C11 C 0.7757(2) 0.2713(2) 0.60784(15) 0.0216(7) Uani 1 1 d . H11 H 0.7748 0.2265 0.5722 0.026 Uiso 1 1 calc R C7 C 0.3483(2) 0.3320(2) 0.73522(16) 0.0195(7) Uani 1 1 d . H7A H 0.3339 0.3908 0.7199 0.023 Uiso 1 1 calc R H7B H 0.2951 0.3120 0.7632 0.023 Uiso 1 1 calc R C4 C 0.3049(2) 0.1579(2) 0.68456(16) 0.0178(7) Uani 1 1 d . H4 H 0.2351 0.1671 0.6858 0.021 Uiso 1 1 calc R C28 C 1.0415(2) 0.5581(2) 0.65240(16) 0.0194(7) Uani 1 1 d . H28 H 1.1056 0.5433 0.6348 0.023 Uiso 1 1 calc R C24 C 0.8938(2) 0.9475(2) 0.57574(17) 0.0186(7) Uani 1 1 d . H24A H 0.8926 0.9738 0.6207 0.022 Uiso 1 1 calc R H24B H 0.8698 0.9901 0.5433 0.022 Uiso 1 1 calc R C25 C 0.8311(2) 0.8680(2) 0.57482(17) 0.0191(7) Uani 1 1 d . H25A H 0.7718 0.8806 0.5991 0.023 Uiso 1 1 calc R H25B H 0.8145 0.8543 0.5280 0.023 Uiso 1 1 calc R C21 C 1.0269(3) 0.94171(19) 0.46404(14) 0.0177(6) Uani 1 1 d . H21 H 1.0191 1.0049 0.4582 0.021 Uiso 1 1 calc R C16 C 0.6822(3) 0.1103(3) 0.76555(17) 0.0254(8) Uani 1 1 d . H16A H 0.7025 0.1527 0.7986 0.038 Uiso 1 1 calc GR H16B H 0.7061 0.0537 0.7781 0.038 Uiso 1 1 calc GR H16C H 0.6131 0.1088 0.7639 0.038 Uiso 1 1 calc GR C6 C 0.3364(2) 0.1250(2) 0.75317(16) 0.0221(8) Uani 1 1 d . H6A H 0.4048 0.1161 0.7530 0.033 Uiso 1 1 calc GR H6B H 0.3045 0.0707 0.7629 0.033 Uiso 1 1 calc GR H6C H 0.3199 0.1672 0.7875 0.033 Uiso 1 1 calc GR C1 C 0.2777(2) 0.3040(2) 0.59980(15) 0.0193(7) Uani 1 1 d . H1 H 0.2644 0.2566 0.5676 0.023 Uiso 1 1 calc R C26 C 0.8158(2) 0.7164(2) 0.59310(16) 0.0174(7) Uani 1 1 d . H26A H 0.8018 0.7129 0.5448 0.021 Uiso 1 1 calc R H26B H 0.7553 0.7240 0.6170 0.021 Uiso 1 1 calc R C5 C 0.3265(2) 0.0915(2) 0.63070(17) 0.0220(8) Uani 1 1 d . H5A H 0.3053 0.1130 0.5872 0.033 Uiso 1 1 calc GR H5B H 0.2934 0.0380 0.6410 0.033 Uiso 1 1 calc GR H5C H 0.3946 0.0808 0.6293 0.033 Uiso 1 1 calc GR C12 C 0.7537(3) 0.3560(3) 0.57399(18) 0.0316(9) Uani 1 1 d . H12A H 0.6911 0.3531 0.5534 0.047 Uiso 1 1 calc GR H12B H 0.8012 0.3675 0.5395 0.047 Uiso 1 1 calc GR H12C H 0.7547 0.4021 0.6072 0.047 Uiso 1 1 calc GR C23 C 0.9520(2) 0.8971(2) 0.42175(16) 0.0262(8) Uani 1 1 d . H23A H 0.9572 0.8350 0.4276 0.039 Uiso 1 1 calc GR H23B H 0.9616 0.9116 0.3746 0.039 Uiso 1 1 calc GR H23C H 0.8892 0.9162 0.4359 0.039 Uiso 1 1 calc GR C32 C 1.0942(3) 0.5719(3) 0.48649(19) 0.0380(11) Uani 1 1 d . H32A H 1.1116 0.6311 0.4759 0.057 Uiso 1 1 calc GR H32B H 1.0979 0.5369 0.4460 0.057 Uiso 1 1 calc GR H32C H 1.1376 0.5491 0.5202 0.057 Uiso 1 1 calc GR C30 C 0.9875(3) 0.4738(2) 0.66096(15) 0.0231(7) Uani 1 1 d . H30A H 0.9240 0.4858 0.6779 0.035 Uiso 1 1 calc GR H30B H 1.0210 0.4370 0.6927 0.035 Uiso 1 1 calc GR H30C H 0.9829 0.4446 0.6178 0.035 Uiso 1 1 calc GR C3 C 0.1823(2) 0.3314(2) 0.62936(17) 0.0265(8) Uani 1 1 d . H3A H 0.1557 0.2842 0.6555 0.040 Uiso 1 1 calc GR H3B H 0.1388 0.3463 0.5931 0.040 Uiso 1 1 calc GR H3C H 0.1914 0.3814 0.6583 0.040 Uiso 1 1 calc GR C34 C 1.1528(2) 0.7634(2) 0.58441(15) 0.0166(6) Uani 1 1 d . C22 C 1.1257(3) 0.9176(2) 0.43962(17) 0.0252(8) Uani 1 1 d . H22A H 1.1730 0.9468 0.4670 0.038 Uiso 1 1 calc GR H22B H 1.1329 0.9350 0.3929 0.038 Uiso 1 1 calc GR H22C H 1.1343 0.8555 0.4433 0.038 Uiso 1 1 calc GR C17 C 0.5226(3) 0.2040(2) 0.56494(14) 0.0195(6) Uani 1 1 d . C29 C 1.0557(3) 0.6021(2) 0.71939(16) 0.0292(9) Uani 1 1 d . H29A H 1.0929 0.6544 0.7131 0.044 Uiso 1 1 calc GR H29B H 1.0892 0.5634 0.7498 0.044 Uiso 1 1 calc GR H29C H 0.9941 0.6168 0.7385 0.044 Uiso 1 1 calc GR C9 C 0.6102(2) 0.3256(2) 0.77913(17) 0.0219(8) Uani 1 1 d . H9A H 0.6004 0.2756 0.8087 0.026 Uiso 1 1 calc R H9B H 0.6158 0.3770 0.8077 0.026 Uiso 1 1 calc R C19 C 1.1030(2) 0.9822(2) 0.66730(16) 0.0256(8) Uani 1 1 d . H19A H 1.0412 0.9785 0.6890 0.038 Uiso 1 1 calc GR H19B H 1.1399 1.0282 0.6880 0.038 Uiso 1 1 calc GR H19C H 1.1365 0.9277 0.6725 0.038 Uiso 1 1 calc GR C2 C 0.3215(3) 0.3769(2) 0.55960(18) 0.0294(9) Uani 1 1 d . H2D H 0.3392 0.4236 0.5898 0.044 Uiso 1 1 calc GR H2E H 0.2757 0.3979 0.5268 0.044 Uiso 1 1 calc GR H2F H 0.3778 0.3560 0.5364 0.044 Uiso 1 1 calc GR C33 C 0.9233(3) 0.6008(2) 0.46077(16) 0.0312(9) Uani 1 1 d . H33A H 0.8588 0.5937 0.4776 0.047 Uiso 1 1 calc GR H33B H 0.9312 0.5672 0.4198 0.047 Uiso 1 1 calc GR H33C H 0.9348 0.6615 0.4511 0.047 Uiso 1 1 calc GR C18 C 1.0897(2) 1.0015(2) 0.59288(16) 0.0187(7) Uani 1 1 d . H18 H 1.1534 0.9979 0.5716 0.022 Uiso 1 1 calc R C10 C 0.7023(2) 0.3135(2) 0.74058(16) 0.0190(7) Uani 1 1 d . H10A H 0.7508 0.2886 0.7704 0.023 Uiso 1 1 calc R H10B H 0.7255 0.3696 0.7246 0.023 Uiso 1 1 calc R C15 C 0.6943(3) 0.0668(2) 0.64586(18) 0.0253(8) Uani 1 1 d . H15A H 0.6255 0.0622 0.6434 0.038 Uiso 1 1 calc GR H15B H 0.7210 0.0116 0.6594 0.038 Uiso 1 1 calc GR H15C H 0.7193 0.0828 0.6020 0.038 Uiso 1 1 calc GR C20 C 1.0538(3) 1.0923(2) 0.58175(19) 0.0297(9) Uani 1 1 d . H20A H 1.0493 1.1037 0.5337 0.045 Uiso 1 1 calc GR H20B H 1.0976 1.1332 0.6022 0.045 Uiso 1 1 calc GR H20C H 0.9913 1.0985 0.6022 0.045 Uiso 1 1 calc GR C13 C 0.8759(2) 0.2719(3) 0.63704(18) 0.0297(8) Uani 1 1 d . H13A H 0.8795 0.3143 0.6730 0.045 Uiso 1 1 calc GR H13B H 0.9211 0.2868 0.6019 0.045 Uiso 1 1 calc GR H13C H 0.8909 0.2151 0.6548 0.045 Uiso 1 1 calc GR B2 B 0.9137(3) 0.8039(3) 0.67787(18) 0.0185(8) Uani 1 1 d . B1 B 0.5318(4) 0.4068(2) 0.68171(19) 0.0230(8) Uani 1 1 d . H1A H 0.465(2) 0.450(2) 0.6802(16) 0.022(9) Uiso 1 1 d . H2A H 0.891(2) 0.755(2) 0.7124(15) 0.016(8) Uiso 1 1 d . H H 1.021(2) 0.755(2) 0.5109(15) 0.028(9) Uiso 1 1 d . H2B H 0.900(2) 0.868(2) 0.6982(16) 0.016(9) Uiso 1 1 d . HA H 0.521(3) 0.169(2) 0.6834(18) 0.041(11) Uiso 1 1 d . H1B H 0.596(2) 0.446(2) 0.6845(16) 0.019(9) Uiso 1 1 d . H2C H 1.003(3) 0.801(3) 0.673(2) 0.056(14) Uiso 1 1 d . H1C H 0.534(3) 0.359(2) 0.6264(17) 0.034(10) Uiso 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru2 0.01003(11) 0.01340(11) 0.01033(9) -0.00005(8) 0.00041(10) -0.00035(11) Ru1 0.01470(12) 0.01315(12) 0.00984(9) -0.00117(8) 0.00020(10) -0.00035(11) P3 0.0121(4) 0.0130(4) 0.0137(3) -0.0017(3) 0.0009(3) 0.0000(3) P2 0.0149(4) 0.0160(4) 0.0121(3) -0.0015(3) 0.0005(3) -0.0035(3) P4 0.0134(4) 0.0141(4) 0.0124(3) 0.0012(3) -0.0002(3) -0.0004(3) P1 0.0162(4) 0.0145(4) 0.0129(3) 0.0001(3) 0.0001(3) 0.0021(3) N1 0.0194(14) 0.0164(13) 0.0136(11) -0.0048(9) -0.0006(12) 0.0008(13) O1 0.0325(14) 0.0467(17) 0.0187(11) -0.0133(10) 0.0002(12) 0.0007(15) O2 0.0142(12) 0.0391(16) 0.0321(12) 0.0065(13) 0.0019(10) 0.0018(11) N2 0.0129(14) 0.0136(14) 0.0167(13) -0.0014(10) -0.0004(10) -0.0015(10) C14 0.0142(17) 0.0184(18) 0.0198(16) 0.0027(13) -0.0019(13) -0.0005(13) C31 0.031(2) 0.0157(16) 0.0184(15) -0.0009(12) 0.0010(13) -0.0013(13) C27 0.0142(17) 0.0190(18) 0.0200(16) 0.0013(13) -0.0006(13) -0.0032(13) C8 0.0234(19) 0.0204(19) 0.0154(16) -0.0057(13) 0.0023(13) 0.0012(14) C11 0.0221(18) 0.0244(19) 0.0183(14) -0.0029(14) 0.0053(12) -0.0080(15) C7 0.023(2) 0.0186(18) 0.0170(16) -0.0040(13) 0.0009(13) 0.0045(14) C4 0.0173(18) 0.0175(17) 0.0188(16) 0.0025(13) 0.0025(13) 0.0003(14) C28 0.0146(19) 0.0223(17) 0.0213(15) 0.0067(13) -0.0024(12) -0.0005(12) C24 0.0135(17) 0.0178(17) 0.0247(17) -0.0015(14) 0.0014(13) 0.0028(13) C25 0.0132(17) 0.0171(17) 0.0271(19) -0.0015(14) -0.0001(13) 0.0012(13) C21 0.0219(17) 0.0145(15) 0.0166(14) 0.0023(11) -0.0010(15) 0.0031(16) C16 0.025(2) 0.026(2) 0.0250(18) 0.0071(15) 0.0005(15) -0.0012(16) C6 0.021(2) 0.0220(19) 0.0236(18) 0.0060(15) 0.0027(14) 0.0025(14) C1 0.0225(19) 0.0189(18) 0.0166(16) 0.0014(13) -0.0030(13) 0.0026(14) C26 0.0128(16) 0.0177(17) 0.0217(16) -0.0020(14) -0.0020(13) -0.0035(13) C5 0.021(2) 0.0190(19) 0.0259(18) -0.0015(14) 0.0008(14) -0.0034(14) C12 0.027(2) 0.042(3) 0.025(2) 0.0153(17) 0.0028(15) -0.0067(17) C23 0.034(2) 0.0244(19) 0.0201(17) 0.0022(14) -0.0077(14) -0.0008(15) C32 0.047(3) 0.035(3) 0.032(2) -0.0117(18) 0.0150(19) 0.0062(19) C30 0.027(2) 0.0195(16) 0.0228(16) 0.0052(12) -0.0007(14) 0.0028(15) C3 0.021(2) 0.032(2) 0.0270(19) 0.0027(16) -0.0041(14) 0.0094(15) C34 0.0189(17) 0.0167(16) 0.0143(13) 0.0040(14) 0.0013(12) -0.0011(13) C22 0.029(2) 0.028(2) 0.0177(16) 0.0041(15) 0.0082(14) 0.0084(16) C17 0.0165(16) 0.0240(17) 0.0181(13) -0.0016(12) 0.0006(14) 0.0019(16) C29 0.035(2) 0.029(2) 0.0240(18) 0.0126(15) -0.0152(15) -0.0118(16) C9 0.026(2) 0.023(2) 0.0170(17) -0.0061(14) -0.0012(14) -0.0022(15) C19 0.027(2) 0.030(2) 0.0203(17) -0.0080(15) -0.0008(14) -0.0090(16) C2 0.033(2) 0.029(2) 0.0265(19) 0.0143(16) -0.0049(16) 0.0013(17) C33 0.054(3) 0.024(2) 0.0160(17) -0.0025(15) -0.0076(17) -0.0038(18) C18 0.0164(17) 0.0192(17) 0.0206(16) -0.0041(14) 0.0011(13) -0.0028(13) C10 0.0206(19) 0.0196(18) 0.0167(16) -0.0051(13) -0.0025(13) -0.0064(14) C15 0.027(2) 0.0196(18) 0.0296(19) -0.0046(16) 0.0038(16) 0.0026(14) C20 0.036(2) 0.0169(18) 0.036(2) -0.0053(16) -0.0020(17) -0.0050(14) C13 0.0216(19) 0.027(2) 0.041(2) 0.0057(18) 0.0082(15) -0.0050(16) B2 0.017(2) 0.023(2) 0.0152(17) -0.0023(15) 0.0039(14) -0.0040(16) B1 0.031(2) 0.0151(18) 0.0225(18) 0.0001(14) 0.0016(19) -0.0031(19) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle P3 Ru2 B2 90.31(10) P3 Ru2 H 85.6(12) P3 Ru2 H2C 93.1(13) P4 Ru2 P3 159.25(3) P4 Ru2 B2 89.73(10) P4 Ru2 H 80.8(13) P4 Ru2 H2C 97.2(13) N2 Ru2 P3 83.48(8) N2 Ru2 P4 83.60(8) N2 Ru2 B2 38.81(11) N2 Ru2 H 100.1(12) N2 Ru2 H2C 68.8(13) C34 Ru2 P3 98.16(10) C34 Ru2 P4 97.24(10) C34 Ru2 N2 170.58(12) C34 Ru2 B2 131.78(13) C34 Ru2 H 89.2(12) C34 Ru2 H2C 101.8(13) B2 Ru2 H 138.9(12) B2 Ru2 H2C 30.1(13) H Ru2 H2C 169.0(17) P2 Ru1 P1 160.72(3) P2 Ru1 B1 90.21(12) P2 Ru1 HA 80.5(14) P2 Ru1 H1C 93.6(13) P1 Ru1 B1 89.54(12) P1 Ru1 HA 86.2(14) P1 Ru1 H1C 96.2(13) N1 Ru1 P2 83.72(8) N1 Ru1 P1 84.00(9) N1 Ru1 B1 38.95(11) N1 Ru1 HA 96.9(13) N1 Ru1 H1C 70.2(12) C17 Ru1 P2 97.12(12) C17 Ru1 P1 96.96(12) C17 Ru1 N1 172.64(12) C17 Ru1 B1 133.69(13) C17 Ru1 HA 90.5(13) C17 Ru1 H1C 102.5(12) B1 Ru1 HA 135.8(13) B1 Ru1 H1C 31.3(12) HA Ru1 H1C 166.4(18) C24 P3 Ru2 102.99(11) C24 P3 C21 105.07(16) C24 P3 C18 104.52(15) C21 P3 Ru2 117.74(10) C21 P3 C18 102.40(15) C18 P3 Ru2 122.28(11) C14 P2 Ru1 116.49(11) C14 P2 C11 102.26(16) C11 P2 Ru1 122.89(11) C10 P2 Ru1 103.26(11) C10 P2 C14 105.62(15) C10 P2 C11 104.67(15) C31 P4 Ru2 117.24(11) C31 P4 C27 105.98(15) C31 P4 C28 102.05(15) C27 P4 Ru2 102.63(11) C28 P4 Ru2 122.91(11) C28 P4 C27 104.34(15) C7 P1 Ru1 102.76(12) C7 P1 C4 106.84(16) C7 P1 C1 104.39(15) C4 P1 Ru1 116.58(11) C4 P1 C1 101.25(15) C1 P1 Ru1 123.56(11) C8 N1 Ru1 115.6(2) C8 N1 C9 109.0(2) C8 N1 B1 117.0(3) C9 N1 Ru1 116.3(2) C9 N1 B1 116.1(3) B1 N1 Ru1 80.85(17) C25 N2 Ru2 116.54(19) C25 N2 C26 108.2(2) C25 N2 B2 116.2(3) C26 N2 Ru2 116.0(2) C26 N2 B2 116.6(3) B2 N2 Ru2 81.61(18) P2 C14 H14 107.6 C16 C14 P2 113.1(2) C16 C14 H14 107.6 C15 C14 P2 110.9(2) C15 C14 H14 107.6 C15 C14 C16 109.8(3) P4 C31 H31 107.7 C32 C31 P4 109.9(2) C32 C31 H31 107.7 C32 C31 C33 110.8(3) C33 C31 P4 112.6(2) C33 C31 H31 107.7 P4 C27 H27A 109.7 P4 C27 H27B 109.7 H27A C27 H27B 108.2 C26 C27 P4 110.0(2) C26 C27 H27A 109.7 C26 C27 H27B 109.7 N1 C8 H8A 109.0 N1 C8 H8B 109.0 N1 C8 C7 113.1(3) H8A C8 H8B 107.8 C7 C8 H8A 109.0 C7 C8 H8B 109.0 P2 C11 H11 106.7 C12 C11 P2 111.3(2) C12 C11 H11 106.7 C12 C11 C13 110.7(3) C13 C11 P2 114.1(2) C13 C11 H11 106.7 P1 C7 H7A 109.7 P1 C7 H7B 109.7 C8 C7 P1 110.0(2) C8 C7 H7A 109.7 C8 C7 H7B 109.7 H7A C7 H7B 108.2 P1 C4 H4 108.3 C6 C4 P1 112.1(2) C6 C4 H4 108.3 C5 C4 P1 109.5(2) C5 C4 H4 108.3 C5 C4 C6 110.3(3) P4 C28 H28 107.1 C30 C28 P4 113.5(2) C30 C28 H28 107.1 C29 C28 P4 110.8(2) C29 C28 H28 107.1 C29 C28 C30 110.8(3) P3 C24 H24A 109.8 P3 C24 H24B 109.8 H24A C24 H24B 108.2 C25 C24 P3 109.6(2) C25 C24 H24A 109.8 C25 C24 H24B 109.8 N2 C25 C24 113.0(3) N2 C25 H25A 109.0 N2 C25 H25B 109.0 C24 C25 H25A 109.0 C24 C25 H25B 109.0 H25A C25 H25B 107.8 P3 C21 H21 107.9 C23 C21 P3 112.7(2) C23 C21 H21 107.9 C23 C21 C22 110.3(3) C22 C21 P3 109.9(2) C22 C21 H21 107.9 C14 C16 H16A 109.5 C14 C16 H16B 109.5 C14 C16 H16C 109.5 H16A C16 H16B 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C4 C6 H6A 109.5 C4 C6 H6B 109.5 C4 C6 H6C 109.5 H6A C6 H6B 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 P1 C1 H1 106.8 C3 C1 P1 113.9(2) C3 C1 H1 106.8 C2 C1 P1 111.4(2) C2 C1 H1 106.8 C2 C1 C3 110.7(3) N2 C26 C27 113.0(3) N2 C26 H26A 109.0 N2 C26 H26B 109.0 C27 C26 H26A 109.0 C27 C26 H26B 109.0 H26A C26 H26B 107.8 C4 C5 H5A 109.5 C4 C5 H5B 109.5 C4 C5 H5C 109.5 H5A C5 H5B 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C11 C12 H12A 109.5 C11 C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C21 C23 H23A 109.5 C21 C23 H23B 109.5 C21 C23 H23C 109.5 H23A C23 H23B 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C31 C32 H32A 109.5 C31 C32 H32B 109.5 C31 C32 H32C 109.5 H32A C32 H32B 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C28 C30 H30A 109.5 C28 C30 H30B 109.5 C28 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C1 C3 H3A 109.5 C1 C3 H3B 109.5 C1 C3 H3C 109.5 H3A C3 H3B 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 O2 C34 Ru2 178.9(3) C21 C22 H22A 109.5 C21 C22 H22B 109.5 C21 C22 H22C 109.5 H22A C22 H22B 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 O1 C17 Ru1 179.1(3) C28 C29 H29A 109.5 C28 C29 H29B 109.5 C28 C29 H29C 109.5 H29A C29 H29B 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 N1 C9 H9A 108.9 N1 C9 H9B 108.9 N1 C9 C10 113.3(3) H9A C9 H9B 107.7 C10 C9 H9A 108.9 C10 C9 H9B 108.9 H19A C19 H19B 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C18 C19 H19A 109.5 C18 C19 H19B 109.5 C18 C19 H19C 109.5 C1 C2 H2D 109.5 C1 C2 H2E 109.5 C1 C2 H2F 109.5 H2D C2 H2E 109.5 H2D C2 H2F 109.5 H2E C2 H2F 109.5 C31 C33 H33A 109.5 C31 C33 H33B 109.5 C31 C33 H33C 109.5 H33A C33 H33B 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 P3 C18 H18 107.0 C19 C18 P3 109.8(2) C19 C18 H18 107.0 C20 C18 P3 114.1(2) C20 C18 C19 111.5(3) C20 C18 H18 107.0 P2 C10 H10A 109.7 P2 C10 H10B 109.7 C9 C10 P2 109.8(2) C9 C10 H10A 109.7 C9 C10 H10B 109.7 H10A C10 H10B 108.2 C14 C15 H15A 109.5 C14 C15 H15B 109.5 C14 C15 H15C 109.5 H15A C15 H15B 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C18 C20 H20A 109.5 C18 C20 H20B 109.5 C18 C20 H20C 109.5 H20A C20 H20B 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C11 C13 H13A 109.5 C11 C13 H13B 109.5 C11 C13 H13C 109.5 H13A C13 H13B 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 Ru2 B2 H2A 122.9(17) Ru2 B2 H2B 123.5(17) Ru2 B2 H2C 46.0(18) N2 B2 Ru2 59.59(15) N2 B2 H2A 114.3(17) N2 B2 H2B 113.3(17) N2 B2 H2C 105.5(18) H2A B2 H2B 111(2) H2A B2 H2C 108(2) H2B B2 H2C 104(2) Ru1 B1 H1A 120.9(17) Ru1 B1 H1B 126.3(18) Ru1 B1 H1C 39.9(15) N1 B1 Ru1 60.20(15) N1 B1 H1A 113.4(17) N1 B1 H1B 114.4(18) N1 B1 H1C 100.1(15) H1A B1 H1B 110(2) H1A B1 H1C 109(2) H1B B1 H1C 109(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru2 P3 2.3096(8) Ru2 P4 2.3082(8) Ru2 N2 2.134(3) Ru2 C34 1.842(3) Ru2 B2 2.448(4) Ru2 H 1.54(3) Ru2 H2C 1.81(4) Ru1 P2 2.3082(9) Ru1 P1 2.3113(9) Ru1 N1 2.133(2) Ru1 C17 1.850(3) Ru1 B1 2.427(4) Ru1 HA 1.57(4) Ru1 H1C 1.64(4) P3 C24 1.841(3) P3 C21 1.848(3) P3 C18 1.854(3) P2 C14 1.843(3) P2 C11 1.859(3) P2 C10 1.842(3) P4 C31 1.844(3) P4 C27 1.847(3) P4 C28 1.845(3) P1 C7 1.841(3) P1 C4 1.853(3) P1 C1 1.860(3) N1 C8 1.487(4) N1 C9 1.494(4) N1 B1 1.545(4) O1 C17 1.156(3) O2 C34 1.168(3) N2 C25 1.483(4) N2 C26 1.486(4) N2 B2 1.551(4) C14 H14 1.0000 C14 C16 1.533(4) C14 C15 1.520(5) C31 H31 1.0000 C31 C32 1.525(5) C31 C33 1.533(5) C27 H27A 0.9900 C27 H27B 0.9900 C27 C26 1.512(4) C8 H8A 0.9900 C8 H8B 0.9900 C8 C7 1.531(5) C11 H11 1.0000 C11 C12 1.519(5) C11 C13 1.535(5) C7 H7A 0.9900 C7 H7B 0.9900 C4 H4 1.0000 C4 C6 1.534(4) C4 C5 1.528(4) C28 H28 1.0000 C28 C30 1.533(4) C28 C29 1.521(4) C24 H24A 0.9900 C24 H24B 0.9900 C24 C25 1.527(4) C25 H25A 0.9900 C25 H25B 0.9900 C21 H21 1.0000 C21 C23 1.527(4) C21 C22 1.529(5) C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C1 H1 1.0000 C1 C3 1.537(5) C1 C2 1.526(5) C26 H26A 0.9900 C26 H26B 0.9900 C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C9 H9A 0.9900 C9 H9B 0.9900 C9 C10 1.528(5) C19 H19A 0.9800 C19 H19B 0.9800 C19 H19C 0.9800 C19 C18 1.532(4) C2 H2D 0.9800 C2 H2E 0.9800 C2 H2F 0.9800 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C18 H18 1.0000 C18 C20 1.523(5) C10 H10A 0.9900 C10 H10B 0.9900 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 B2 H2A 1.08(3) B2 H2B 1.10(3) B2 H2C 1.26(4) B1 H1A 1.16(3) B1 H1B 1.10(3) B1 H1C 1.33(3) 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 Ru2 P3 C24 C25 -26.3(2) Ru2 P3 C21 C23 58.4(3) Ru2 P3 C21 C22 -65.1(3) Ru2 P3 C18 C19 -35.5(3) Ru2 P3 C18 C20 -161.5(2) Ru2 P4 C31 C32 61.0(3) Ru2 P4 C31 C33 -63.2(3) Ru2 P4 C27 C26 25.3(2) Ru2 P4 C28 C30 163.32(19) Ru2 P4 C28 C29 37.9(3) Ru2 N2 C25 C24 -38.9(3) Ru2 N2 C26 C27 40.1(3) Ru1 P2 C14 C16 -66.5(3) Ru1 P2 C14 C15 57.3(3) Ru1 P2 C11 C12 42.4(3) Ru1 P2 C11 C13 168.7(2) Ru1 P2 C10 C9 25.1(3) Ru1 P1 C7 C8 -24.1(3) Ru1 P1 C4 C6 65.5(2) Ru1 P1 C4 C5 -57.3(3) Ru1 P1 C1 C3 -157.6(2) Ru1 P1 C1 C2 -31.5(3) Ru1 N1 C8 C7 -40.4(3) Ru1 N1 C9 C10 38.1(3) P3 C24 C25 N2 42.0(3) P4 C27 C26 N2 -42.1(3) N1 C8 C7 P1 41.6(3) N1 C9 C10 P2 -40.6(3) C14 P2 C11 C12 175.6(2) C14 P2 C11 C13 -58.2(3) C14 P2 C10 C9 -97.7(3) C31 P4 C27 C26 -98.2(2) C31 P4 C28 C30 -62.6(3) C31 P4 C28 C29 172.0(2) C27 P4 C31 C32 174.7(3) C27 P4 C31 C33 50.6(3) C27 P4 C28 C30 47.6(3) C27 P4 C28 C29 -77.8(3) C8 N1 C9 C10 170.9(3) C8 N1 B1 Ru1 -114.1(3) C11 P2 C14 C16 156.7(2) C11 P2 C14 C15 -79.5(3) C11 P2 C10 C9 154.8(2) C7 P1 C4 C6 -48.7(3) C7 P1 C4 C5 -171.5(2) C7 P1 C1 C3 -41.3(3) C7 P1 C1 C2 84.8(3) C4 P1 C7 C8 99.2(3) C4 P1 C1 C3 69.6(3) C4 P1 C1 C2 -164.3(3) C28 P4 C31 C32 -76.3(3) C28 P4 C31 C33 159.5(3) C28 P4 C27 C26 154.5(2) C24 P3 C21 C23 -55.5(3) C24 P3 C21 C22 -179.0(2) C24 P3 C18 C19 80.5(3) C24 P3 C18 C20 -45.5(3) C25 N2 C26 C27 173.3(3) C25 N2 B2 Ru2 -115.5(2) C21 P3 C24 C25 97.5(2) C21 P3 C18 C19 -170.1(2) C21 P3 C18 C20 63.9(3) C1 P1 C7 C8 -154.1(2) C1 P1 C4 C6 -157.7(2) C1 P1 C4 C5 79.6(3) C26 N2 C25 C24 -171.8(3) C26 N2 B2 Ru2 115.0(3) C9 N1 C8 C7 -173.6(3) C9 N1 B1 Ru1 114.9(2) C18 P3 C24 C25 -155.1(2) C18 P3 C21 C23 -164.4(2) C18 P3 C21 C22 72.1(3) C10 P2 C14 C16 47.4(3) C10 P2 C14 C15 171.2(2) C10 P2 C11 C12 -74.4(3) C10 P2 C11 C13 51.8(3) B2 N2 C25 C24 54.8(4) B2 N2 C26 C27 -53.5(4) B1 N1 C8 C7 52.2(4) B1 N1 C9 C10 -54.5(4)