#------------------------------------------------------------------------------ #$Date: 2016-03-26 11:48:58 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180236 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112270.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_7112270 loop_ _publ_author_name 'Sues, Peter E.' 'Lough, Alan J.' 'Morris, Robert H.' _publ_section_title ; A sulfur mimic of 1,1-bis(diphenylphosphino)methane: a new ligand opens up. ; _journal_issue 36 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 4707 _journal_page_last 4710 _journal_paper_doi 10.1039/c3cc49456j _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C46 H46 P3 Ru S, C F3 O3 S, C4 H10 O' _chemical_formula_sum 'C51 H56 F3 O4 P3 Ru S2' _chemical_formula_weight 1048.05 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 95.243(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9425(10) _cell_length_b 19.3668(17) _cell_length_c 21.7142(18) _cell_measurement_reflns_used 9898 _cell_measurement_temperature 230(2) _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 2.16 _cell_volume 5001.2(7) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 230(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0465 _diffrn_reflns_av_unetI/netI 0.0478 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 43900 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.540 _diffrn_reflns_theta_min 1.877 _diffrn_source 'sealed tube with Bruker Triumph monochromator' _exptl_absorpt_coefficient_mu 0.547 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6355 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.392 _exptl_crystal_description needle _exptl_crystal_F_000 2168 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.060 _refine_diff_density_max 1.132 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 611 _refine_ls_number_reflns 11508 _refine_ls_number_restraints 92 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0376 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+2.5181P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0874 _refine_ls_wR_factor_ref 0.0968 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8876 _reflns_number_total 11508 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c3cc49456j2.cif _cod_data_source_block 5 _cod_database_code 7112270 #BEGIN Tags that were not found in dictionaries: _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. ; _shelx_estimated_absorpt_t_min 0.898 _shelx_estimated_absorpt_t_max 0.968 _shelxl_version_number 2013-2 _shelx_res_file ; TITL mo_d1383_0m in P2(1)/n CELL 0.71073 11.9425 19.3668 21.7142 90.000 95.243 90.000 ZERR 4.00 0.0010 0.0017 0.0018 0.000 0.002 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H O F P S RU UNIT 204 224 16 12 12 8 4 TEMP -43.140 SIZE 0.060 0.100 0.200 ACTA L.S. 4 FMAP 2 PLAN 20 HTAB EQIV $1 x+1, y, z HTAB P3 O2A_$1 HTAB C2 S1 HTAB C6 O1A HTAB C14 S1 HTAB C20 S1 HTAB C24 O3_$1 HTAB C24 O3A_$1 BOND $H SADI 0.005 S2 C47 S2A C47A SADI 0.005 S2 O1 S2 O2 S2 O3 S2A O1A S2A O2A S2A O3A SADI 0.005 C47 F1 C47 F2 C47 F3 C47A F1A C47A F2A C47A F3A SADI 0.005 O1 O2 O2 O3 O3 O1 O1A O2A O2A O3A O3A O1A SADI 0.005 F1 F2 F2 F3 F3 F1 F1A F2A F2A F3A F3A F1A SADI 0.005 S2 F1 S2 F2 S2 F3 S2A F1A S2A F2A S2A F3A SADI 0.005 C47 O1 C47 O2 C47 O3 C47A O1A C47A O2A C47A O3A SADI 0.005 C1S C2S C3S C4S CONF WGHT 0.043600 2.518100 FVAR 0.10416 0.87289 RU1 7 0.209256 0.602143 0.199387 11.00000 0.02512 0.02153 = 0.02429 -0.00143 0.00466 -0.00053 S1 6 0.185350 0.522608 0.058787 11.00000 0.03113 0.03261 = 0.02988 -0.00736 0.00554 -0.00149 P1 5 0.080918 0.549639 0.129099 11.00000 0.02533 0.02619 = 0.02904 -0.00277 0.00400 -0.00175 P2 5 0.303623 0.584861 0.112663 11.00000 0.02494 0.02453 = 0.02602 -0.00045 0.00508 0.00018 P3 5 0.303425 0.507758 0.246574 11.00000 0.03423 0.02735 = 0.02824 0.00190 0.00386 0.00187 H1P 2 0.406117 0.526748 0.269805 11.00000 0.02796 C1 1 0.002581 0.470875 0.143568 11.00000 0.02831 0.03188 = 0.03585 0.00165 -0.00065 -0.00616 C2 1 0.000510 0.413044 0.105811 11.00000 0.03986 0.03711 = 0.04796 -0.00570 0.00258 -0.00809 AFIX 43 H2A 2 0.036809 0.413922 0.069188 11.00000 -1.20000 AFIX 0 C3 1 -0.054891 0.354246 0.122084 11.00000 0.05185 0.03227 = 0.06512 -0.00242 -0.00902 -0.01152 AFIX 43 H3A 2 -0.053835 0.314666 0.097087 11.00000 -1.20000 AFIX 0 C4 1 -0.111649 0.352745 0.174382 11.00000 0.04936 0.04862 = 0.06203 0.01624 -0.00983 -0.02188 AFIX 43 H4A 2 -0.148280 0.312252 0.185471 11.00000 -1.20000 AFIX 0 C5 1 -0.114274 0.411464 0.210511 11.00000 0.04480 0.06543 = 0.04950 0.01245 0.00295 -0.01774 AFIX 43 H5A 2 -0.155245 0.411314 0.245471 11.00000 -1.20000 AFIX 0 C6 1 -0.057077 0.470426 0.195606 11.00000 0.03803 0.04553 = 0.03857 0.00110 0.00309 -0.00685 AFIX 43 H6A 2 -0.058574 0.510003 0.220577 11.00000 -1.20000 AFIX 0 C7 1 -0.027824 0.602187 0.085879 11.00000 0.03224 0.03375 = 0.02747 -0.00640 0.00189 0.00329 C8 1 -0.141325 0.585713 0.082785 11.00000 0.03483 0.04356 = 0.04737 -0.00714 -0.00321 0.00096 AFIX 43 H8A 2 -0.164566 0.545091 0.101601 11.00000 -1.20000 AFIX 0 C9 1 -0.220403 0.628718 0.052179 11.00000 0.03791 0.06484 = 0.06322 -0.01325 -0.01176 0.00978 AFIX 43 H9A 2 -0.297075 0.617183 0.050519 11.00000 -1.20000 AFIX 0 C10 1 -0.187929 0.688172 0.024165 11.00000 0.06007 0.06529 = 0.04381 -0.00088 -0.00776 0.02716 AFIX 43 H10A 2 -0.242159 0.717413 0.003785 11.00000 -1.20000 AFIX 0 C11 1 -0.075587 0.704635 0.026126 11.00000 0.06789 0.04841 = 0.04390 0.01021 0.00838 0.01982 AFIX 43 H11A 2 -0.052850 0.744825 0.006435 11.00000 -1.20000 AFIX 0 C12 1 0.004093 0.662066 0.057082 11.00000 0.03985 0.04212 = 0.04130 0.00174 0.00892 0.00709 AFIX 43 H12A 2 0.080633 0.673893 0.058587 11.00000 -1.20000 AFIX 0 C13 1 0.337508 0.654164 0.059562 11.00000 0.03404 0.02392 = 0.03081 0.00015 0.01061 0.00330 C14 1 0.275968 0.667078 0.003554 11.00000 0.03792 0.03468 = 0.03440 0.00422 0.00878 0.00337 AFIX 43 H14A 2 0.211105 0.640944 -0.007994 11.00000 -1.20000 AFIX 0 C15 1 0.309124 0.718191 -0.035644 11.00000 0.05101 0.04236 = 0.03756 0.01053 0.00932 0.00594 AFIX 43 H15A 2 0.266687 0.726512 -0.073535 11.00000 -1.20000 AFIX 0 C16 1 0.403579 0.756627 -0.019324 11.00000 0.06027 0.03681 = 0.04947 0.01077 0.02193 0.00276 AFIX 43 H16A 2 0.425679 0.791188 -0.046094 11.00000 -1.20000 AFIX 0 C17 1 0.466210 0.744847 0.036082 11.00000 0.04832 0.03710 = 0.05854 0.00114 0.01350 -0.00998 AFIX 43 H17A 2 0.530847 0.771314 0.047302 11.00000 -1.20000 AFIX 0 C18 1 0.433226 0.693664 0.075191 11.00000 0.04162 0.03571 = 0.03896 0.00237 0.00640 -0.00582 AFIX 43 H18A 2 0.476250 0.685487 0.112928 11.00000 -1.20000 AFIX 0 C19 1 0.434224 0.535759 0.113652 11.00000 0.03022 0.02947 = 0.02849 0.00432 0.00887 0.00265 C20 1 0.446640 0.482378 0.072300 11.00000 0.03729 0.03642 = 0.02720 0.00215 0.00813 0.00651 AFIX 43 H20A 2 0.386113 0.469594 0.043859 11.00000 -1.20000 AFIX 0 C21 1 0.548894 0.447717 0.072946 11.00000 0.04430 0.04064 = 0.04095 0.00269 0.01584 0.01288 AFIX 43 H21A 2 0.557309 0.411389 0.045033 11.00000 -1.20000 AFIX 0 C22 1 0.637285 0.466534 0.114258 11.00000 0.03348 0.05022 = 0.06167 0.00959 0.01420 0.01344 AFIX 43 H22A 2 0.706299 0.443164 0.114430 11.00000 -1.20000 AFIX 0 C23 1 0.625614 0.519265 0.155346 11.00000 0.02853 0.05264 = 0.05354 0.00582 0.00175 0.00203 AFIX 43 H23A 2 0.686747 0.531974 0.183407 11.00000 -1.20000 AFIX 0 C24 1 0.523767 0.554023 0.155693 11.00000 0.03213 0.03843 = 0.03918 0.00033 0.00620 -0.00126 AFIX 43 H24A 2 0.515659 0.589718 0.184280 11.00000 -1.20000 AFIX 0 C25 1 0.347116 0.428496 0.210107 11.00000 0.04846 0.02901 = 0.03096 0.00731 0.01055 0.00644 C26 1 0.270944 0.388258 0.174954 11.00000 0.06830 0.03138 = 0.04356 0.00336 0.00469 0.00165 AFIX 43 H26A 2 0.195147 0.401814 0.169023 11.00000 -1.20000 AFIX 0 C27 1 0.305705 0.327290 0.147999 11.00000 0.11905 0.03264 = 0.04582 -0.00165 0.02020 -0.00540 AFIX 43 H27A 2 0.253468 0.300195 0.123659 11.00000 -1.20000 AFIX 0 C28 1 0.415276 0.307114 0.156989 11.00000 0.13289 0.02993 = 0.07424 0.01157 0.05870 0.02249 AFIX 43 H28A 2 0.438749 0.266455 0.138326 11.00000 -1.20000 AFIX 0 C29 1 0.490990 0.345773 0.193006 11.00000 0.08382 0.04800 = 0.08686 0.02957 0.04962 0.03124 AFIX 43 H29A 2 0.566244 0.331205 0.199325 11.00000 -1.20000 AFIX 0 C30 1 0.458409 0.406141 0.220345 11.00000 0.05239 0.04518 = 0.04968 0.01830 0.01696 0.01322 AFIX 43 H30A 2 0.510923 0.431986 0.245687 11.00000 -1.20000 AFIX 0 C31 1 0.257983 0.469816 0.317249 11.00000 0.04846 0.02713 = 0.02945 0.00167 0.00701 0.00511 C32 1 0.151730 0.441609 0.317774 11.00000 0.05372 0.03957 = 0.04137 0.00313 0.01226 -0.00174 AFIX 43 H32A 2 0.101182 0.444158 0.282031 11.00000 -1.20000 AFIX 0 C33 1 0.118752 0.409663 0.370215 11.00000 0.07578 0.04417 = 0.05645 0.00102 0.02542 -0.01142 AFIX 43 H33A 2 0.046507 0.390344 0.369976 11.00000 -1.20000 AFIX 0 C34 1 0.192297 0.406381 0.422596 11.00000 0.11560 0.04422 = 0.04017 0.00263 0.02929 -0.00954 AFIX 43 H34A 2 0.169844 0.385411 0.458522 11.00000 -1.20000 AFIX 0 C35 1 0.298068 0.433498 0.422703 11.00000 0.10394 0.05213 = 0.03080 0.00547 -0.00164 0.00037 AFIX 43 H35A 2 0.347998 0.430657 0.458676 11.00000 -1.20000 AFIX 0 C36 1 0.332384 0.465075 0.370422 11.00000 0.06233 0.03945 = 0.03646 0.00205 -0.00128 0.00104 AFIX 43 H36A 2 0.405441 0.483221 0.370767 11.00000 -1.20000 AFIX 0 C37 1 0.278570 0.703562 0.238159 11.00000 0.03300 0.02481 = 0.03368 -0.00706 0.00568 -0.00364 C38 1 0.173267 0.716397 0.202445 11.00000 0.04077 0.02053 = 0.03252 -0.00489 0.00569 0.00235 C39 1 0.087979 0.680661 0.231464 11.00000 0.03492 0.02597 = 0.03547 -0.00956 0.00749 0.00381 C40 1 0.138974 0.644645 0.283850 11.00000 0.03954 0.02820 = 0.02988 -0.00647 0.01057 -0.00072 C41 1 0.257368 0.660468 0.288178 11.00000 0.03917 0.02607 = 0.02989 -0.00762 0.00306 0.00096 C42 1 0.386114 0.740700 0.230392 11.00000 0.04121 0.03748 = 0.05095 -0.01050 0.00699 -0.01016 AFIX 137 H42A 2 0.389797 0.782384 0.255260 11.00000 -1.50000 H42B 2 0.389137 0.752786 0.187224 11.00000 -1.50000 H42C 2 0.449188 0.711028 0.243652 11.00000 -1.50000 AFIX 0 C43 1 0.156940 0.771282 0.153583 11.00000 0.05898 0.02873 = 0.04641 0.00322 0.00248 0.00336 AFIX 137 H43A 2 0.166628 0.816428 0.172672 11.00000 -1.50000 H43B 2 0.081783 0.767676 0.132751 11.00000 -1.50000 H43C 2 0.211864 0.765189 0.123769 11.00000 -1.50000 AFIX 0 C44 1 -0.036316 0.687020 0.215726 11.00000 0.03329 0.04397 = 0.04671 -0.01297 0.00654 0.00680 AFIX 137 H44A 2 -0.067114 0.719096 0.244053 11.00000 -1.50000 H44B 2 -0.071283 0.642153 0.219211 11.00000 -1.50000 H44C 2 -0.051061 0.703929 0.173719 11.00000 -1.50000 AFIX 0 C45 1 0.076384 0.610420 0.332388 11.00000 0.05475 0.04309 = 0.03948 -0.00413 0.01925 -0.00200 AFIX 137 H45A 2 0.050281 0.645224 0.359843 11.00000 -1.50000 H45B 2 0.125999 0.578485 0.355998 11.00000 -1.50000 H45C 2 0.012422 0.585431 0.312691 11.00000 -1.50000 AFIX 0 C46 1 0.341464 0.645501 0.341803 11.00000 0.05555 0.04557 = 0.03645 -0.00969 -0.00577 0.00126 AFIX 137 H46A 2 0.351979 0.686331 0.367555 11.00000 -1.50000 H46B 2 0.412540 0.632603 0.326724 11.00000 -1.50000 H46C 2 0.314439 0.607857 0.365925 11.00000 -1.50000 AFIX 0 PART 1 S2 6 -0.282331 0.632346 0.313994 21.00000 0.05067 0.06537 = 0.04232 -0.00453 -0.00131 0.00459 F1 4 -0.226130 0.583076 0.423608 21.00000 0.14449 0.13027 = 0.07781 0.03808 -0.04965 -0.00309 F2 4 -0.383079 0.544035 0.380820 21.00000 0.11769 0.11247 = 0.14650 0.03637 0.00237 -0.05711 F3 4 -0.375652 0.648220 0.416106 21.00000 0.12626 0.14332 = 0.07273 -0.02082 0.04372 -0.01814 O1 3 -0.218684 0.575847 0.291116 21.00000 0.05551 0.08615 = 0.10091 -0.04090 0.00977 0.00897 O2 3 -0.217771 0.692747 0.330408 21.00000 0.09470 0.05107 = 0.05400 -0.00862 0.02109 -0.00926 O3 3 -0.388752 0.643543 0.280676 21.00000 0.07300 0.11618 = 0.05597 -0.01228 -0.02083 0.03774 C47 1 -0.318859 0.600075 0.387368 21.00000 0.08974 0.09080 = 0.06555 0.00943 -0.00726 -0.03716 O1S 3 -0.315957 0.846125 0.090269 11.00000 0.12307 0.09823 = 0.10218 0.01400 -0.00685 -0.04219 PART 2 S2A 6 -0.311277 0.572285 0.308187 -21.00000 10.10000 F2A 4 -0.369128 0.675916 0.374112 -21.00000 10.10000 F1A 4 -0.255990 0.603082 0.423366 -21.00000 10.10000 F3A 4 -0.193275 0.673969 0.357476 -21.00000 10.10000 O1A 3 -0.203730 0.541847 0.301887 -21.00000 10.10000 O2A 3 -0.391501 0.527748 0.332768 -21.00000 10.10000 O3A 3 -0.354408 0.614752 0.257433 -21.00000 10.10000 C47A 1 -0.280746 0.634571 0.369224 -21.00000 10.10000 PART 0 C1S 1 -0.304731 0.771716 0.175799 11.00000 0.08512 0.13499 = 0.08055 0.00831 0.01837 0.02493 AFIX 133 H1S1 2 -0.380234 0.786264 0.182830 11.00000 -1.50000 H1S2 2 -0.262989 0.761131 0.215096 11.00000 -1.50000 H1S3 2 -0.308554 0.730920 0.149777 11.00000 -1.50000 AFIX 0 C2S 1 -0.246931 0.828364 0.144571 11.00000 0.07415 0.12551 = 0.07756 -0.02398 0.00834 0.00555 AFIX 23 H2S1 2 -0.236353 0.868475 0.172001 11.00000 -1.20000 H2S2 2 -0.173009 0.812849 0.133924 11.00000 -1.20000 AFIX 0 C3S 1 -0.272337 0.899379 0.058121 11.00000 0.28972 0.11472 = 0.15065 0.03460 -0.00804 -0.09286 AFIX 23 H3S1 2 -0.199726 0.885903 0.044138 11.00000 -1.20000 H3S2 2 -0.260858 0.940144 0.084687 11.00000 -1.20000 AFIX 0 C4S 1 -0.353525 0.915143 0.004318 11.00000 0.44710 0.19413 = 0.14791 0.08629 -0.02604 -0.16982 AFIX 133 H4S1 2 -0.367233 0.873834 -0.020490 11.00000 -1.50000 H4S2 2 -0.322913 0.950921 -0.020528 11.00000 -1.50000 H4S3 2 -0.423631 0.931003 0.018716 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_d1383_0m in P2(1)/n REM R1 = 0.0376 for 8876 Fo > 4sig(Fo) and 0.0577 for all 11508 data REM 611 parameters refined using 92 restraints END WGHT 0.0436 2.6089 REM Instructions for potential hydrogen bonds HTAB C2 S1 HTAB C6 O1A HTAB C14 S1 HTAB C20 S1 HTAB C24 O3_$1 HTAB C24 O3A_$1 REM Highest difference peak 1.132, deepest hole -0.543, 1-sigma level 0.068 Q1 1 -0.3209 0.6619 0.3366 11.00000 0.05 1.13 Q2 1 -0.4072 0.6025 0.2905 11.00000 0.05 0.44 Q3 1 0.2595 0.5838 0.2282 11.00000 0.05 0.41 Q4 1 0.1265 0.5605 0.1759 11.00000 0.05 0.38 Q5 1 -0.2738 0.5655 0.3559 11.00000 0.05 0.37 Q6 1 -0.1343 0.9006 0.0512 11.00000 0.05 0.35 Q7 1 -0.1296 0.9027 0.0180 11.00000 0.05 0.35 Q8 1 -0.1364 0.8937 0.0903 11.00000 0.05 0.34 Q9 1 0.2510 0.5938 0.1466 11.00000 0.05 0.34 Q10 1 0.0313 0.5042 0.1313 11.00000 0.05 0.34 Q11 1 0.0200 0.5810 0.1023 11.00000 0.05 0.32 Q12 1 0.2186 0.7142 0.2199 11.00000 0.05 0.32 Q13 1 -0.2237 0.8569 0.0988 11.00000 0.05 0.31 Q14 1 0.1496 0.5853 0.1525 11.00000 0.05 0.30 Q15 1 -0.2078 0.5281 0.3279 11.00000 0.05 0.30 Q16 1 0.3197 0.6240 0.0768 11.00000 0.05 0.30 Q17 1 0.3850 0.5506 0.1152 11.00000 0.05 0.30 Q18 1 -0.1628 0.8664 0.1179 11.00000 0.05 0.30 Q19 1 0.1330 0.7025 0.2140 11.00000 0.05 0.28 Q20 1 -0.3220 0.6470 0.2591 11.00000 0.05 0.28 ; _shelx_res_checksum 40073 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.20926(2) 0.60214(2) 0.19939(2) 0.02349(6) Uani 1 1 d . . . . . S1 S 0.18535(5) 0.52261(3) 0.05879(3) 0.03103(14) Uani 1 1 d . . . . . P1 P 0.08092(5) 0.54964(3) 0.12910(3) 0.02676(14) Uani 1 1 d . . . . . P2 P 0.30362(5) 0.58486(3) 0.11266(3) 0.02499(13) Uani 1 1 d . . . . . P3 P 0.30342(5) 0.50776(3) 0.24657(3) 0.02988(15) Uani 1 1 d . . . . . H1P H 0.406(2) 0.5267(13) 0.2698(11) 0.028(6) Uiso 1 1 d . . . . . C1 C 0.0026(2) 0.47088(13) 0.14357(12) 0.0322(6) Uani 1 1 d . . . . . C2 C 0.0005(2) 0.41304(14) 0.10581(14) 0.0417(7) Uani 1 1 d . . . . . H2A H 0.0368 0.4139 0.0692 0.050 Uiso 1 1 calc R U . . . C3 C -0.0549(3) 0.35425(15) 0.12208(16) 0.0506(8) Uani 1 1 d . . . . . H3A H -0.0538 0.3147 0.0971 0.061 Uiso 1 1 calc R U . . . C4 C -0.1116(3) 0.35274(17) 0.17438(16) 0.0543(9) Uani 1 1 d . . . . . H4A H -0.1483 0.3123 0.1855 0.065 Uiso 1 1 calc R U . . . C5 C -0.1143(3) 0.41146(18) 0.21051(15) 0.0533(8) Uani 1 1 d . . . . . H5A H -0.1552 0.4113 0.2455 0.064 Uiso 1 1 calc R U . . . C6 C -0.0571(2) 0.47043(16) 0.19561(13) 0.0407(6) Uani 1 1 d . . . . . H6A H -0.0586 0.5100 0.2206 0.049 Uiso 1 1 calc R U . . . C7 C -0.0278(2) 0.60219(13) 0.08588(11) 0.0312(5) Uani 1 1 d . . . . . C8 C -0.1413(2) 0.58571(16) 0.08278(14) 0.0423(7) Uani 1 1 d . . . . . H8A H -0.1646 0.5451 0.1016 0.051 Uiso 1 1 calc R U . . . C9 C -0.2204(3) 0.62872(19) 0.05218(16) 0.0563(9) Uani 1 1 d . . . . . H9A H -0.2971 0.6172 0.0505 0.068 Uiso 1 1 calc R U . . . C10 C -0.1879(3) 0.68817(19) 0.02416(15) 0.0572(9) Uani 1 1 d . . . . . H10A H -0.2422 0.7174 0.0038 0.069 Uiso 1 1 calc R U . . . C11 C -0.0756(3) 0.70464(17) 0.02613(14) 0.0532(8) Uani 1 1 d . . . . . H11A H -0.0529 0.7448 0.0064 0.064 Uiso 1 1 calc R U . . . C12 C 0.0041(2) 0.66207(15) 0.05708(13) 0.0408(6) Uani 1 1 d . . . . . H12A H 0.0806 0.6739 0.0586 0.049 Uiso 1 1 calc R U . . . C13 C 0.3375(2) 0.65416(12) 0.05956(11) 0.0291(5) Uani 1 1 d . . . . . C14 C 0.2760(2) 0.66708(14) 0.00355(12) 0.0353(6) Uani 1 1 d . . . . . H14A H 0.2111 0.6409 -0.0080 0.042 Uiso 1 1 calc R U . . . C15 C 0.3091(3) 0.71819(15) -0.03564(14) 0.0433(7) Uani 1 1 d . . . . . H15A H 0.2667 0.7265 -0.0735 0.052 Uiso 1 1 calc R U . . . C16 C 0.4036(3) 0.75663(15) -0.01932(15) 0.0478(7) Uani 1 1 d . . . . . H16A H 0.4257 0.7912 -0.0461 0.057 Uiso 1 1 calc R U . . . C17 C 0.4662(3) 0.74485(15) 0.03608(15) 0.0475(7) Uani 1 1 d . . . . . H17A H 0.5308 0.7713 0.0473 0.057 Uiso 1 1 calc R U . . . C18 C 0.4332(2) 0.69366(14) 0.07519(13) 0.0386(6) Uani 1 1 d . . . . . H18A H 0.4763 0.6855 0.1129 0.046 Uiso 1 1 calc R U . . . C19 C 0.4342(2) 0.53576(13) 0.11365(11) 0.0290(5) Uani 1 1 d . . . . . C20 C 0.4466(2) 0.48238(13) 0.07230(12) 0.0333(6) Uani 1 1 d . . . . . H20A H 0.3861 0.4696 0.0439 0.040 Uiso 1 1 calc R U . . . C21 C 0.5489(2) 0.44772(15) 0.07295(13) 0.0412(7) Uani 1 1 d . . . . . H21A H 0.5573 0.4114 0.0450 0.049 Uiso 1 1 calc R U . . . C22 C 0.6373(2) 0.46653(16) 0.11426(15) 0.0479(8) Uani 1 1 d . . . . . H22A H 0.7063 0.4432 0.1144 0.057 Uiso 1 1 calc R U . . . C23 C 0.6256(2) 0.51926(16) 0.15535(14) 0.0450(7) Uani 1 1 d . . . . . H23A H 0.6867 0.5320 0.1834 0.054 Uiso 1 1 calc R U . . . C24 C 0.5238(2) 0.55402(14) 0.15569(13) 0.0364(6) Uani 1 1 d . . . . . H24A H 0.5157 0.5897 0.1843 0.044 Uiso 1 1 calc R U . . . C25 C 0.3471(2) 0.42850(14) 0.21011(12) 0.0357(6) Uani 1 1 d . . . . . C26 C 0.2709(3) 0.38826(15) 0.17495(14) 0.0478(7) Uani 1 1 d . . . . . H26A H 0.1951 0.4018 0.1690 0.057 Uiso 1 1 calc R U . . . C27 C 0.3057(4) 0.32729(17) 0.14800(16) 0.0651(11) Uani 1 1 d . . . . . H27A H 0.2535 0.3002 0.1237 0.078 Uiso 1 1 calc R U . . . C28 C 0.4153(4) 0.30711(18) 0.15699(19) 0.0760(14) Uani 1 1 d . . . . . H28A H 0.4387 0.2665 0.1383 0.091 Uiso 1 1 calc R U . . . C29 C 0.4910(4) 0.3458(2) 0.19301(19) 0.0703(12) Uani 1 1 d . . . . . H29A H 0.5662 0.3312 0.1993 0.084 Uiso 1 1 calc R U . . . C30 C 0.4584(3) 0.40614(16) 0.22034(15) 0.0483(8) Uani 1 1 d . . . . . H30A H 0.5109 0.4320 0.2457 0.058 Uiso 1 1 calc R U . . . C31 C 0.2580(2) 0.46982(13) 0.31725(12) 0.0348(6) Uani 1 1 d . . . . . C32 C 0.1517(3) 0.44161(15) 0.31777(14) 0.0444(7) Uani 1 1 d . . . . . H32A H 0.1012 0.4442 0.2820 0.053 Uiso 1 1 calc R U . . . C33 C 0.1188(3) 0.40966(16) 0.37021(17) 0.0576(9) Uani 1 1 d . . . . . H33A H 0.0465 0.3903 0.3700 0.069 Uiso 1 1 calc R U . . . C34 C 0.1923(4) 0.40638(17) 0.42260(16) 0.0653(11) Uani 1 1 d . . . . . H34A H 0.1698 0.3854 0.4585 0.078 Uiso 1 1 calc R U . . . C35 C 0.2981(4) 0.43350(18) 0.42270(15) 0.0628(10) Uani 1 1 d . . . . . H35A H 0.3480 0.4307 0.4587 0.075 Uiso 1 1 calc R U . . . C36 C 0.3324(3) 0.46508(15) 0.37042(13) 0.0464(7) Uani 1 1 d . . . . . H36A H 0.4054 0.4832 0.3708 0.056 Uiso 1 1 calc R U . . . C37 C 0.2786(2) 0.70356(13) 0.23816(12) 0.0303(5) Uani 1 1 d . . . . . C38 C 0.1733(2) 0.71640(12) 0.20245(12) 0.0311(5) Uani 1 1 d . . . . . C39 C 0.0880(2) 0.68066(13) 0.23146(12) 0.0319(6) Uani 1 1 d . . . . . C40 C 0.1390(2) 0.64464(13) 0.28385(12) 0.0321(6) Uani 1 1 d . . . . . C41 C 0.2574(2) 0.66047(13) 0.28818(12) 0.0317(5) Uani 1 1 d . . . . . C42 C 0.3861(2) 0.74070(15) 0.23039(14) 0.0430(7) Uani 1 1 d . . . . . H42A H 0.3898 0.7824 0.2553 0.065 Uiso 1 1 calc R U . . . H42B H 0.3891 0.7528 0.1872 0.065 Uiso 1 1 calc R U . . . H42C H 0.4492 0.7110 0.2437 0.065 Uiso 1 1 calc R U . . . C43 C 0.1569(3) 0.77128(14) 0.15358(14) 0.0448(7) Uani 1 1 d . . . . . H43A H 0.1666 0.8164 0.1727 0.067 Uiso 1 1 calc R U . . . H43B H 0.0818 0.7677 0.1328 0.067 Uiso 1 1 calc R U . . . H43C H 0.2119 0.7652 0.1238 0.067 Uiso 1 1 calc R U . . . C44 C -0.0363(2) 0.68702(16) 0.21573(14) 0.0411(7) Uani 1 1 d . . . . . H44A H -0.0671 0.7191 0.2441 0.062 Uiso 1 1 calc R U . . . H44B H -0.0713 0.6422 0.2192 0.062 Uiso 1 1 calc R U . . . H44C H -0.0511 0.7039 0.1737 0.062 Uiso 1 1 calc R U . . . C45 C 0.0764(3) 0.61042(15) 0.33239(13) 0.0449(7) Uani 1 1 d . . . . . H45A H 0.0503 0.6452 0.3598 0.067 Uiso 1 1 calc R U . . . H45B H 0.1260 0.5785 0.3560 0.067 Uiso 1 1 calc R U . . . H45C H 0.0124 0.5854 0.3127 0.067 Uiso 1 1 calc R U . . . C46 C 0.3415(3) 0.64550(16) 0.34180(13) 0.0465(7) Uani 1 1 d . . . . . H46A H 0.3520 0.6863 0.3676 0.070 Uiso 1 1 calc R U . . . H46B H 0.4125 0.6326 0.3267 0.070 Uiso 1 1 calc R U . . . H46C H 0.3144 0.6079 0.3659 0.070 Uiso 1 1 calc R U . . . S2 S -0.28233(8) 0.63235(5) 0.31399(4) 0.0531(3) Uani 0.8729(19) 1 d D . P A 1 F1 F -0.2261(3) 0.58308(18) 0.42361(13) 0.1212(15) Uani 0.8729(19) 1 d D . P A 1 F2 F -0.3831(3) 0.54404(16) 0.38082(16) 0.1262(13) Uani 0.8729(19) 1 d D . P A 1 F3 F -0.3757(3) 0.64822(18) 0.41611(13) 0.1120(12) Uani 0.8729(19) 1 d D . P A 1 O1 O -0.2187(2) 0.57585(16) 0.29112(14) 0.0807(10) Uani 0.8729(19) 1 d D . P A 1 O2 O -0.2178(2) 0.69275(12) 0.33041(13) 0.0657(8) Uani 0.8729(19) 1 d D . P A 1 O3 O -0.3888(2) 0.64354(17) 0.28068(12) 0.0834(11) Uani 0.8729(19) 1 d D . P A 1 C47 C -0.3189(3) 0.60007(16) 0.3874(2) 0.0829(16) Uani 0.8729(19) 1 d D . P A 1 O1S O -0.3160(3) 0.84612(18) 0.09027(17) 0.1089(11) Uani 1 1 d . . . B 1 S2A S -0.3113(8) 0.5723(5) 0.3082(4) 0.100 Uiso 0.1271(19) 1 d D U P A 2 F2A F -0.3691(13) 0.6759(8) 0.3741(9) 0.100 Uiso 0.1271(19) 1 d D U P A 2 F1A F -0.256(2) 0.6031(9) 0.4234(4) 0.100 Uiso 0.1271(19) 1 d D U P A 2 F3A F -0.1933(13) 0.6740(9) 0.3575(8) 0.100 Uiso 0.1271(19) 1 d D U P A 2 O1A O -0.2037(11) 0.5418(9) 0.3019(8) 0.100 Uiso 0.1271(19) 1 d D U P A 2 O2A O -0.3915(14) 0.5277(7) 0.3328(7) 0.100 Uiso 0.1271(19) 1 d D U P A 2 O3A O -0.3544(17) 0.6148(8) 0.2574(5) 0.100 Uiso 0.1271(19) 1 d D U P A 2 C47A C -0.2807(10) 0.6346(6) 0.3692(5) 0.100 Uiso 0.1271(19) 1 d D U P A 2 C1S C -0.3047(4) 0.7717(3) 0.1758(2) 0.0996(16) Uani 1 1 d D . . . . H1S1 H -0.3802 0.7863 0.1828 0.149 Uiso 1 1 calc R U . . . H1S2 H -0.2630 0.7611 0.2151 0.149 Uiso 1 1 calc R U . . . H1S3 H -0.3086 0.7309 0.1498 0.149 Uiso 1 1 calc R U . . . C2S C -0.2469(4) 0.8284(3) 0.1446(2) 0.0923(15) Uani 1 1 d D . . . . H2S1 H -0.2364 0.8685 0.1720 0.111 Uiso 1 1 calc R U . B 1 H2S2 H -0.1730 0.8128 0.1339 0.111 Uiso 1 1 calc R U . B 1 C3S C -0.2723(8) 0.8994(4) 0.0581(4) 0.187(4) Uani 1 1 d D . . . . H3S1 H -0.1997 0.8859 0.0441 0.224 Uiso 1 1 calc R U . B 1 H3S2 H -0.2609 0.9401 0.0847 0.224 Uiso 1 1 calc R U . B 1 C4S C -0.3535(9) 0.9151(5) 0.0043(4) 0.266(7) Uani 1 1 d D . . . . H4S1 H -0.3672 0.8738 -0.0205 0.399 Uiso 1 1 calc R U . . . H4S2 H -0.3229 0.9509 -0.0205 0.399 Uiso 1 1 calc R U . . . H4S3 H -0.4236 0.9310 0.0187 0.399 Uiso 1 1 calc R U . . . 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 0.02512(10) 0.02153(10) 0.02429(11) -0.00143(8) 0.00466(7) -0.00053(8) S1 0.0311(3) 0.0326(3) 0.0299(3) -0.0074(3) 0.0055(2) -0.0015(3) P1 0.0253(3) 0.0262(3) 0.0290(3) -0.0028(3) 0.0040(2) -0.0017(2) P2 0.0249(3) 0.0245(3) 0.0260(3) -0.0004(2) 0.0051(2) 0.0002(2) P3 0.0342(3) 0.0273(3) 0.0282(4) 0.0019(3) 0.0039(3) 0.0019(3) C1 0.0283(12) 0.0319(13) 0.0358(15) 0.0016(11) -0.0007(10) -0.0062(10) C2 0.0399(15) 0.0371(16) 0.0480(18) -0.0057(13) 0.0026(12) -0.0081(12) C3 0.0518(18) 0.0323(16) 0.065(2) -0.0024(14) -0.0090(15) -0.0115(14) C4 0.0494(18) 0.0486(19) 0.062(2) 0.0162(16) -0.0098(15) -0.0219(15) C5 0.0448(17) 0.065(2) 0.050(2) 0.0125(16) 0.0030(14) -0.0177(16) C6 0.0380(15) 0.0455(17) 0.0386(16) 0.0011(13) 0.0031(11) -0.0068(13) C7 0.0322(13) 0.0337(14) 0.0275(13) -0.0064(11) 0.0019(10) 0.0033(11) C8 0.0348(14) 0.0436(17) 0.0474(18) -0.0071(13) -0.0032(12) 0.0010(12) C9 0.0379(16) 0.065(2) 0.063(2) -0.0132(18) -0.0118(14) 0.0098(16) C10 0.060(2) 0.065(2) 0.0438(19) -0.0009(17) -0.0078(15) 0.0272(18) C11 0.068(2) 0.0484(19) 0.0439(19) 0.0102(15) 0.0084(15) 0.0198(16) C12 0.0399(15) 0.0421(16) 0.0413(17) 0.0017(13) 0.0089(12) 0.0071(13) C13 0.0340(13) 0.0239(12) 0.0308(14) 0.0001(10) 0.0106(10) 0.0033(10) C14 0.0379(14) 0.0347(14) 0.0344(15) 0.0042(11) 0.0088(11) 0.0034(11) C15 0.0510(17) 0.0424(17) 0.0376(16) 0.0105(13) 0.0093(13) 0.0059(14) C16 0.0603(19) 0.0368(16) 0.0495(19) 0.0108(14) 0.0219(15) 0.0028(14) C17 0.0483(17) 0.0371(16) 0.059(2) 0.0011(14) 0.0135(14) -0.0100(13) C18 0.0416(15) 0.0357(15) 0.0390(16) 0.0024(12) 0.0064(12) -0.0058(12) C19 0.0302(12) 0.0295(13) 0.0285(13) 0.0043(10) 0.0089(10) 0.0027(10) C20 0.0373(14) 0.0364(14) 0.0272(14) 0.0021(11) 0.0081(10) 0.0065(11) C21 0.0443(16) 0.0406(16) 0.0409(17) 0.0027(13) 0.0158(13) 0.0129(13) C22 0.0335(15) 0.0502(18) 0.062(2) 0.0096(16) 0.0142(13) 0.0134(13) C23 0.0285(13) 0.0526(19) 0.0535(19) 0.0058(15) 0.0017(12) 0.0020(13) C24 0.0321(13) 0.0384(15) 0.0392(16) 0.0003(12) 0.0062(11) -0.0013(11) C25 0.0485(16) 0.0290(13) 0.0310(15) 0.0073(11) 0.0106(11) 0.0064(12) C26 0.068(2) 0.0314(15) 0.0436(18) 0.0034(13) 0.0047(14) 0.0016(14) C27 0.119(3) 0.0326(17) 0.046(2) -0.0016(14) 0.020(2) -0.005(2) C28 0.133(4) 0.0299(18) 0.074(3) 0.0116(18) 0.059(3) 0.022(2) C29 0.084(3) 0.048(2) 0.087(3) 0.030(2) 0.050(2) 0.031(2) C30 0.0524(18) 0.0452(18) 0.0497(19) 0.0183(14) 0.0170(14) 0.0132(14) C31 0.0485(16) 0.0271(13) 0.0295(14) 0.0017(11) 0.0070(11) 0.0051(12) C32 0.0537(18) 0.0396(16) 0.0414(17) 0.0031(13) 0.0123(13) -0.0017(14) C33 0.076(2) 0.0442(19) 0.056(2) 0.0010(15) 0.0254(18) -0.0114(17) C34 0.116(3) 0.0442(19) 0.040(2) 0.0026(15) 0.029(2) -0.010(2) C35 0.104(3) 0.052(2) 0.0308(18) 0.0055(15) -0.0016(17) 0.000(2) C36 0.062(2) 0.0394(16) 0.0365(17) 0.0021(13) -0.0013(13) 0.0010(14) C37 0.0330(13) 0.0248(12) 0.0337(14) -0.0071(10) 0.0057(10) -0.0036(10) C38 0.0408(14) 0.0205(12) 0.0325(14) -0.0049(10) 0.0057(11) 0.0024(10) C39 0.0349(13) 0.0260(13) 0.0355(15) -0.0096(11) 0.0075(10) 0.0038(11) C40 0.0395(14) 0.0282(13) 0.0299(14) -0.0065(11) 0.0106(11) -0.0007(11) C41 0.0392(14) 0.0261(13) 0.0299(14) -0.0076(10) 0.0031(10) 0.0010(11) C42 0.0412(15) 0.0375(16) 0.0509(18) -0.0105(13) 0.0070(13) -0.0102(13) C43 0.0590(19) 0.0287(14) 0.0464(18) 0.0032(12) 0.0025(14) 0.0034(13) C44 0.0333(14) 0.0440(16) 0.0467(17) -0.0130(13) 0.0065(12) 0.0068(12) C45 0.0548(18) 0.0431(17) 0.0395(17) -0.0041(13) 0.0192(13) -0.0020(14) C46 0.0555(18) 0.0456(17) 0.0365(17) -0.0097(13) -0.0058(13) 0.0013(14) S2 0.0507(5) 0.0654(7) 0.0423(6) -0.0045(5) -0.0013(4) 0.0046(5) F1 0.144(4) 0.130(3) 0.078(2) 0.038(2) -0.050(2) -0.003(2) F2 0.118(3) 0.112(3) 0.147(3) 0.036(2) 0.002(2) -0.057(2) F3 0.126(3) 0.143(3) 0.073(2) -0.021(2) 0.0437(18) -0.018(2) O1 0.0555(18) 0.086(2) 0.101(3) -0.041(2) 0.0098(16) 0.0090(16) O2 0.095(2) 0.0511(17) 0.0540(18) -0.0086(13) 0.0211(15) -0.0093(16) O3 0.073(2) 0.116(3) 0.0560(19) -0.0123(18) -0.0208(15) 0.0377(19) C47 0.090(4) 0.091(4) 0.066(3) 0.009(3) -0.007(3) -0.037(3) O1S 0.123(3) 0.098(3) 0.102(3) 0.014(2) -0.007(2) -0.042(2) C1S 0.085(3) 0.135(5) 0.081(3) 0.008(3) 0.018(2) 0.025(3) C2S 0.074(3) 0.126(4) 0.078(3) -0.024(3) 0.008(2) 0.006(3) C3S 0.290(12) 0.115(6) 0.151(7) 0.035(5) -0.008(7) -0.093(6) C4S 0.447(19) 0.194(9) 0.148(8) 0.086(7) -0.026(10) -0.170(11) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 '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 C40 Ru1 C39 36.90(9) C40 Ru1 C38 61.92(9) C39 Ru1 C38 36.84(9) C40 Ru1 C41 37.32(9) C39 Ru1 C41 61.33(9) C38 Ru1 C41 61.29(9) C40 Ru1 C37 61.88(9) C39 Ru1 C37 61.52(9) C38 Ru1 C37 37.09(9) C41 Ru1 C37 36.32(9) C40 Ru1 P1 115.39(7) C39 Ru1 P1 95.47(7) C38 Ru1 P1 109.64(7) C41 Ru1 P1 152.67(7) C37 Ru1 P1 146.06(7) C40 Ru1 P2 165.66(7) C39 Ru1 P2 136.57(7) C38 Ru1 P2 105.96(7) C41 Ru1 P2 131.55(7) C37 Ru1 P2 103.90(6) P1 Ru1 P2 74.90(2) C40 Ru1 P3 97.46(7) C39 Ru1 P3 133.66(7) C38 Ru1 P3 147.22(7) C41 Ru1 P3 86.69(7) C37 Ru1 P3 111.79(7) P1 Ru1 P3 102.14(2) P2 Ru1 P3 89.60(2) P1 S1 P2 82.46(3) C1 P1 C7 101.57(12) C1 P1 S1 105.12(9) C7 P1 S1 101.73(8) C1 P1 Ru1 125.06(9) C7 P1 Ru1 119.41(8) S1 P1 Ru1 100.76(3) C19 P2 C13 98.68(11) C19 P2 S1 103.60(9) C13 P2 S1 104.02(9) C19 P2 Ru1 123.16(8) C13 P2 Ru1 123.94(8) S1 P2 Ru1 100.49(3) C25 P3 C31 98.32(12) C25 P3 Ru1 127.86(9) C31 P3 Ru1 121.02(9) C25 P3 H1P 96.1(10) C31 P3 H1P 97.3(10) Ru1 P3 H1P 109.8(10) C2 C1 C6 119.5(3) C2 C1 P1 123.6(2) C6 C1 P1 116.9(2) C3 C2 C1 119.9(3) C3 C2 H2A 120.1 C1 C2 H2A 120.1 C4 C3 C2 120.9(3) C4 C3 H3A 119.6 C2 C3 H3A 119.6 C3 C4 C5 119.3(3) C3 C4 H4A 120.4 C5 C4 H4A 120.4 C4 C5 C6 120.6(3) C4 C5 H5A 119.7 C6 C5 H5A 119.7 C5 C6 C1 119.7(3) C5 C6 H6A 120.1 C1 C6 H6A 120.1 C12 C7 C8 118.5(3) C12 C7 P1 118.8(2) C8 C7 P1 122.6(2) C9 C8 C7 120.4(3) C9 C8 H8A 119.8 C7 C8 H8A 119.8 C10 C9 C8 120.6(3) C10 C9 H9A 119.7 C8 C9 H9A 119.7 C9 C10 C11 119.6(3) C9 C10 H10A 120.2 C11 C10 H10A 120.2 C10 C11 C12 120.1(3) C10 C11 H11A 119.9 C12 C11 H11A 119.9 C11 C12 C7 120.7(3) C11 C12 H12A 119.6 C7 C12 H12A 119.6 C14 C13 C18 118.2(2) C14 C13 P2 123.6(2) C18 C13 P2 118.1(2) C13 C14 C15 120.6(3) C13 C14 H14A 119.7 C15 C14 H14A 119.7 C16 C15 C14 120.2(3) C16 C15 H15A 119.9 C14 C15 H15A 119.9 C15 C16 C17 120.3(3) C15 C16 H16A 119.8 C17 C16 H16A 119.8 C16 C17 C18 119.5(3) C16 C17 H17A 120.3 C18 C17 H17A 120.3 C17 C18 C13 121.1(3) C17 C18 H18A 119.4 C13 C18 H18A 119.4 C20 C19 C24 119.7(2) C20 C19 P2 121.5(2) C24 C19 P2 118.78(19) C19 C20 C21 119.9(3) C19 C20 H20A 120.0 C21 C20 H20A 120.0 C22 C21 C20 120.0(3) C22 C21 H21A 120.0 C20 C21 H21A 120.0 C21 C22 C23 120.4(3) C21 C22 H22A 119.8 C23 C22 H22A 119.8 C22 C23 C24 120.3(3) C22 C23 H23A 119.8 C24 C23 H23A 119.8 C19 C24 C23 119.7(3) C19 C24 H24A 120.2 C23 C24 H24A 120.2 C26 C25 C30 119.0(3) C26 C25 P3 121.1(2) C30 C25 P3 119.8(2) C25 C26 C27 120.3(3) C25 C26 H26A 119.9 C27 C26 H26A 119.8 C28 C27 C26 120.0(4) C28 C27 H27A 120.0 C26 C27 H27A 120.0 C27 C28 C29 120.2(3) C27 C28 H28A 119.9 C29 C28 H28A 119.9 C28 C29 C30 120.8(4) C28 C29 H29A 119.6 C30 C29 H29A 119.6 C29 C30 C25 119.7(4) C29 C30 H30A 120.2 C25 C30 H30A 120.2 C32 C31 C36 118.9(3) C32 C31 P3 120.6(2) C36 C31 P3 120.4(2) C31 C32 C33 120.9(3) C31 C32 H32A 119.5 C33 C32 H32A 119.5 C34 C33 C32 119.6(3) C34 C33 H33A 120.2 C32 C33 H33A 120.2 C35 C34 C33 120.3(3) C35 C34 H34A 119.9 C33 C34 H34A 119.9 C34 C35 C36 120.7(3) C34 C35 H35A 119.6 C36 C35 H35A 119.6 C35 C36 C31 119.6(3) C35 C36 H36A 120.2 C31 C36 H36A 120.2 C41 C37 C38 107.9(2) C41 C37 C42 126.0(2) C38 C37 C42 125.0(2) C41 C37 Ru1 71.81(14) C38 C37 Ru1 71.17(13) C42 C37 Ru1 131.62(18) C39 C38 C37 107.6(2) C39 C38 C43 127.2(2) C37 C38 C43 123.7(2) C39 C38 Ru1 71.49(14) C37 C38 Ru1 71.74(14) C43 C38 Ru1 133.32(18) C40 C39 C38 108.7(2) C40 C39 C44 124.4(2) C38 C39 C44 126.4(2) C40 C39 Ru1 71.10(14) C38 C39 Ru1 71.67(14) C44 C39 Ru1 129.53(18) C39 C40 C41 107.1(2) C39 C40 C45 125.0(2) C41 C40 C45 126.6(2) C39 C40 Ru1 72.00(14) C41 C40 Ru1 72.13(14) C45 C40 Ru1 131.30(18) C37 C41 C40 108.6(2) C37 C41 C46 124.0(2) C40 C41 C46 126.5(2) C37 C41 Ru1 71.87(14) C40 C41 Ru1 70.56(14) C46 C41 Ru1 131.84(18) C37 C42 H42A 109.5 C37 C42 H42B 109.5 H42A C42 H42B 109.5 C37 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C38 C43 H43A 109.5 C38 C43 H43B 109.5 H43A C43 H43B 109.5 C38 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C39 C44 H44A 109.5 C39 C44 H44B 109.5 H44A C44 H44B 109.5 C39 C44 H44C 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C40 C45 H45A 109.5 C40 C45 H45B 109.5 H45A C45 H45B 109.5 C40 C45 H45C 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 C41 C46 H46A 109.5 C41 C46 H46B 109.5 H46A C46 H46B 109.5 C41 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 O3 S2 O2 116.08(18) O3 S2 O1 114.49(16) O2 S2 O1 114.63(16) O3 S2 C47 103.04(15) O2 S2 C47 103.43(14) O1 S2 C47 102.63(16) F2 C47 F1 107.5(3) F2 C47 F3 107.8(3) F1 C47 F3 108.9(3) F2 C47 S2 111.9(3) F1 C47 S2 110.5(3) F3 C47 S2 110.1(3) C3S O1S C2S 112.7(5) O2A S2A O1A 115.2(3) O2A S2A O3A 115.3(3) O1A S2A O3A 115.2(3) O2A S2A C47A 103.1(3) O1A S2A C47A 102.9(3) O3A S2A C47A 102.4(3) F1A C47A F2A 108.5(4) F1A C47A F3A 108.4(4) F2A C47A F3A 108.0(4) F1A C47A S2A 110.8(4) F2A C47A S2A 110.5(4) F3A C47A S2A 110.5(4) C2S C1S H1S1 109.5 C2S C1S H1S2 109.5 H1S1 C1S H1S2 109.5 C2S C1S H1S3 109.5 H1S1 C1S H1S3 109.5 H1S2 C1S H1S3 109.5 O1S C2S C1S 107.4(4) O1S C2S H2S1 110.2 C1S C2S H2S1 110.2 O1S C2S H2S2 110.2 C1S C2S H2S2 110.2 H2S1 C2S H2S2 108.5 O1S C3S C4S 107.7(6) O1S C3S H3S1 110.2 C4S C3S H3S1 110.2 O1S C3S H3S2 110.2 C4S C3S H3S2 110.2 H3S1 C3S H3S2 108.5 C3S C4S H4S1 109.5 C3S C4S H4S2 109.5 H4S1 C4S H4S2 109.5 C3S C4S H4S3 109.5 H4S1 C4S H4S3 109.5 H4S2 C4S H4S3 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 C40 2.242(2) Ru1 C39 2.254(2) Ru1 C38 2.256(2) Ru1 C41 2.263(2) Ru1 C37 2.264(2) Ru1 P1 2.2989(7) Ru1 P2 2.3057(6) Ru1 P3 2.3335(7) S1 P1 2.1233(9) S1 P2 2.1249(9) P1 C1 1.832(3) P1 C7 1.839(3) P2 C19 1.825(2) P2 C13 1.838(2) P3 C25 1.825(3) P3 C31 1.828(3) P3 H1P 1.33(2) C1 C2 1.387(4) C1 C6 1.390(4) C2 C3 1.379(4) C2 H2A 0.9400 C3 C4 1.375(5) C3 H3A 0.9400 C4 C5 1.384(5) C4 H4A 0.9400 C5 C6 1.384(4) C5 H5A 0.9400 C6 H6A 0.9400 C7 C12 1.387(4) C7 C8 1.388(4) C8 C9 1.383(4) C8 H8A 0.9400 C9 C10 1.375(5) C9 H9A 0.9400 C10 C11 1.376(5) C10 H10A 0.9400 C11 C12 1.386(4) C11 H11A 0.9400 C12 H12A 0.9400 C13 C14 1.385(4) C13 C18 1.391(4) C14 C15 1.387(4) C14 H14A 0.9400 C15 C16 1.371(4) C15 H15A 0.9400 C16 C17 1.376(4) C16 H16A 0.9400 C17 C18 1.386(4) C17 H17A 0.9400 C18 H18A 0.9400 C19 C20 1.386(4) C19 C24 1.387(4) C20 C21 1.392(4) C20 H20A 0.9400 C21 C22 1.371(4) C21 H21A 0.9400 C22 C23 1.372(4) C22 H22A 0.9400 C23 C24 1.391(4) C23 H23A 0.9400 C24 H24A 0.9400 C25 C26 1.375(4) C25 C30 1.396(4) C26 C27 1.398(4) C26 H26A 0.9400 C27 C28 1.363(6) C27 H27A 0.9400 C28 C29 1.364(6) C28 H28A 0.9400 C29 C30 1.383(5) C29 H29A 0.9400 C30 H30A 0.9400 C31 C32 1.383(4) C31 C36 1.394(4) C32 C33 1.384(4) C32 H32A 0.9400 C33 C34 1.374(5) C33 H33A 0.9400 C34 C35 1.368(5) C34 H34A 0.9400 C35 C36 1.384(4) C35 H35A 0.9400 C36 H36A 0.9400 C37 C41 1.411(4) C37 C38 1.438(4) C37 C42 1.495(4) C38 C39 1.425(4) C38 C43 1.502(4) C39 C40 1.423(4) C39 C44 1.498(4) C40 C41 1.441(4) C40 C45 1.501(4) C41 C46 1.495(4) C42 H42A 0.9700 C42 H42B 0.9700 C42 H42C 0.9700 C43 H43A 0.9700 C43 H43B 0.9700 C43 H43C 0.9700 C44 H44A 0.9700 C44 H44B 0.9700 C44 H44C 0.9700 C45 H45A 0.9700 C45 H45B 0.9700 C45 H45C 0.9700 C46 H46A 0.9700 C46 H46B 0.9700 C46 H46C 0.9700 S2 O3 1.420(2) S2 O2 1.428(2) S2 O1 1.446(2) S2 C47 1.802(5) F1 C47 1.340(3) F2 C47 1.329(3) F3 C47 1.340(3) O1S C3S 1.374(7) O1S C2S 1.418(5) S2A O2A 1.428(4) S2A O1A 1.431(4) S2A O3A 1.433(4) S2A C47A 1.805(6) F2A C47A 1.337(4) F1A C47A 1.333(4) F3A C47A 1.337(4) C1S C2S 1.492(6) C1S H1S1 0.9700 C1S H1S2 0.9700 C1S H1S3 0.9700 C2S H2S1 0.9800 C2S H2S2 0.9800 C3S C4S 1.480(7) C3S H3S1 0.9800 C3S H3S2 0.9800 C4S H4S1 0.9700 C4S H4S2 0.9700 C4S H4S3 0.9700 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A P3 H1P O2A 1.33(2) 2.67(3) 3.960(17) 162.7(16) 1_655 C2 H2A S1 0.94 2.78 3.291(3) 115.5 . C6 H6A O1A 0.94 2.66 3.323(12) 128.3 . C14 H14A S1 0.94 2.74 3.267(3) 116.0 . C20 H20A S1 0.94 2.66 3.204(3) 117.8 . C24 H24A O3 0.94 2.52 3.308(4) 142.0 1_655 C24 H24A O3A 0.94 2.17 2.792(13) 122.5 1_655 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 C7 P1 C1 C2 94.3(2) S1 P1 C1 C2 -11.4(3) Ru1 P1 C1 C2 -126.6(2) C7 P1 C1 C6 -85.9(2) S1 P1 C1 C6 168.45(19) Ru1 P1 C1 C6 53.2(2) C6 C1 C2 C3 -3.9(4) P1 C1 C2 C3 176.0(2) C1 C2 C3 C4 2.2(5) C2 C3 C4 C5 0.9(5) C3 C4 C5 C6 -2.3(5) C4 C5 C6 C1 0.6(5) C2 C1 C6 C5 2.5(4) P1 C1 C6 C5 -177.4(2) C1 P1 C7 C12 -169.0(2) S1 P1 C7 C12 -60.7(2) Ru1 P1 C7 C12 48.9(2) C1 P1 C7 C8 13.4(2) S1 P1 C7 C8 121.8(2) Ru1 P1 C7 C8 -128.6(2) C12 C7 C8 C9 -0.7(4) P1 C7 C8 C9 176.8(2) C7 C8 C9 C10 0.3(5) C8 C9 C10 C11 0.6(5) C9 C10 C11 C12 -1.1(5) C10 C11 C12 C7 0.6(5) C8 C7 C12 C11 0.3(4) P1 C7 C12 C11 -177.4(2) C19 P2 C13 C14 119.5(2) S1 P2 C13 C14 13.0(2) Ru1 P2 C13 C14 -100.2(2) C19 P2 C13 C18 -57.4(2) S1 P2 C13 C18 -163.86(18) Ru1 P2 C13 C18 82.9(2) C18 C13 C14 C15 -0.2(4) P2 C13 C14 C15 -177.0(2) C13 C14 C15 C16 0.0(4) C14 C15 C16 C17 0.0(4) C15 C16 C17 C18 0.2(5) C16 C17 C18 C13 -0.3(4) C14 C13 C18 C17 0.3(4) P2 C13 C18 C17 177.3(2) C13 P2 C19 C20 -91.1(2) S1 P2 C19 C20 15.7(2) Ru1 P2 C19 C20 128.12(18) C13 P2 C19 C24 86.9(2) S1 P2 C19 C24 -166.29(19) Ru1 P2 C19 C24 -53.8(2) C24 C19 C20 C21 -0.4(4) P2 C19 C20 C21 177.7(2) C19 C20 C21 C22 -0.3(4) C20 C21 C22 C23 0.3(4) C21 C22 C23 C24 0.3(5) C20 C19 C24 C23 0.9(4) P2 C19 C24 C23 -177.1(2) C22 C23 C24 C19 -0.9(4) C31 P3 C25 C26 85.4(2) Ru1 P3 C25 C26 -55.3(3) C31 P3 C25 C30 -91.4(2) Ru1 P3 C25 C30 127.94(19) C30 C25 C26 C27 -2.4(4) P3 C25 C26 C27 -179.2(2) C25 C26 C27 C28 0.6(5) C26 C27 C28 C29 0.9(5) C27 C28 C29 C30 -0.7(5) C28 C29 C30 C25 -1.1(5) C26 C25 C30 C29 2.7(4) P3 C25 C30 C29 179.5(2) C25 P3 C31 C32 -83.0(2) Ru1 P3 C31 C32 61.2(3) C25 P3 C31 C36 93.0(2) Ru1 P3 C31 C36 -122.7(2) C36 C31 C32 C33 0.6(4) P3 C31 C32 C33 176.7(2) C31 C32 C33 C34 0.5(5) C32 C33 C34 C35 -1.0(5) C33 C34 C35 C36 0.5(5) C34 C35 C36 C31 0.6(5) C32 C31 C36 C35 -1.1(4) P3 C31 C36 C35 -177.2(2) C41 C37 C38 C39 0.1(3) C42 C37 C38 C39 -168.9(2) Ru1 C37 C38 C39 62.89(16) C41 C37 C38 C43 166.8(2) C42 C37 C38 C43 -2.2(4) Ru1 C37 C38 C43 -130.4(2) C41 C37 C38 Ru1 -62.80(17) C42 C37 C38 Ru1 128.2(2) C37 C38 C39 C40 -1.2(3) C43 C38 C39 C40 -167.3(2) Ru1 C38 C39 C40 61.82(17) C37 C38 C39 C44 170.9(2) C43 C38 C39 C44 4.8(4) Ru1 C38 C39 C44 -126.1(2) C37 C38 C39 Ru1 -63.06(16) C43 C38 C39 Ru1 130.9(3) C38 C39 C40 C41 1.9(3) C44 C39 C40 C41 -170.4(2) Ru1 C39 C40 C41 64.06(16) C38 C39 C40 C45 169.5(2) C44 C39 C40 C45 -2.8(4) Ru1 C39 C40 C45 -128.3(3) C38 C39 C40 Ru1 -62.18(17) C44 C39 C40 Ru1 125.5(2) C38 C37 C41 C40 1.1(3) C42 C37 C41 C40 170.0(2) Ru1 C37 C41 C40 -61.31(17) C38 C37 C41 C46 -168.9(2) C42 C37 C41 C46 0.0(4) Ru1 C37 C41 C46 128.7(2) C38 C37 C41 Ru1 62.39(16) C42 C37 C41 Ru1 -128.7(3) C39 C40 C41 C37 -1.8(3) C45 C40 C41 C37 -169.2(2) Ru1 C40 C41 C37 62.14(17) C39 C40 C41 C46 167.8(2) C45 C40 C41 C46 0.4(4) Ru1 C40 C41 C46 -128.2(3) C39 C40 C41 Ru1 -63.98(17) C45 C40 C41 Ru1 128.6(3) O3 S2 C47 F2 56.8(3) O2 S2 C47 F2 178.1(2) O1 S2 C47 F2 -62.4(3) O3 S2 C47 F1 176.5(2) O2 S2 C47 F1 -62.2(3) O1 S2 C47 F1 57.3(3) O3 S2 C47 F3 -63.1(2) O2 S2 C47 F3 58.2(2) O1 S2 C47 F3 177.7(2) O2A S2A C47A F1A 50.1(11) O1A S2A C47A F1A -70.0(11) O3A S2A C47A F1A 170.2(11) O2A S2A C47A F2A -70.2(11) O1A S2A C47A F2A 169.7(11) O3A S2A C47A F2A 49.9(11) O2A S2A C47A F3A 170.2(11) O1A S2A C47A F3A 50.2(11) O3A S2A C47A F3A -69.7(11) C3S O1S C2S C1S 178.5(6) C2S O1S C3S C4S -177.6(7)