#------------------------------------------------------------------------------ #$Date: 2016-03-26 11:48:58 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180236 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112271.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_7112271 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 H48 P3 Ru, C F3 O3 S, C4 H10 O' _chemical_formula_sum 'C51 H58 F3 O4 P3 Ru S' _chemical_formula_weight 1018.01 _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 94.114(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.0971(12) _cell_length_b 19.4201(19) _cell_length_c 20.657(2) _cell_measurement_reflns_used 9899 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.32 _cell_volume 4840.4(8) _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 147(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _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 0.0466 _diffrn_reflns_av_unetI/netI 0.0211 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _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 -26 _diffrn_reflns_number 129010 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.552 _diffrn_reflns_theta_min 1.894 _diffrn_source 'sealed tube with Bruker Triumph monochromator' _exptl_absorpt_coefficient_mu 0.521 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.397 _exptl_crystal_density_meas 0 _exptl_crystal_description plate _exptl_crystal_F_000 2112 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.126 _refine_diff_density_min -0.601 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 11171 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0308 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.5087P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.0805 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9688 _reflns_number_total 11171 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c3cc49456j2.cif _cod_data_source_block S1 _cod_database_code 7112271 #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 0.876 _shelx_estimated_absorpt_t_max 0.945 _shelxl_version_number 2013-2 _shelx_res_file ; TITL mo_d13118_0m in P2(1)/n CELL 0.71073 12.0971 19.4201 20.6572 90.000 94.114 90.000 ZERR 4.00 0.0012 0.0019 0.0021 0.000 0.003 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H O F P S RU UNIT 204 232 16 12 12 4 4 TEMP -126.180 SIZE 0.110 0.250 0.260 ACTA L.S. 4 FMAP 2 PLAN 20 HTAB P2 O3 BOND $H EXYZ C1S C1SA EXYZ C3S C3SA EXYZ C4S C4SA EADP C1S C1SA EADP C3S C3SA EADP C4S C4SA SADI 0.01 O1S C2S O1SA C2SA SADI 0.01 C1S C2S C1SA C2SA SADI 0.01 O1S C3S O1SA C3SA CONF WGHT 0.034000 5.508700 FVAR 0.08258 0.57287 RU1 7 0.573466 0.705044 0.657674 11.00000 0.01766 0.01483 = 0.01582 -0.00064 0.00308 0.00066 P1 5 0.581585 0.611894 0.589256 11.00000 0.01644 0.01670 = 0.01609 -0.00095 0.00358 0.00020 H1P 2 0.522949 0.559183 0.604803 11.00000 -1.20000 P2 5 0.643607 0.650321 0.750521 11.00000 0.01959 0.01934 = 0.01706 -0.00066 0.00185 0.00187 H2P 2 0.630876 0.690075 0.800372 11.00000 -1.50000 P3 5 0.390185 0.681285 0.671286 11.00000 0.01819 0.02092 = 0.01832 -0.00067 0.00390 0.00225 H3P 2 0.320377 0.721691 0.616476 11.00000 -1.20000 C1 1 0.710303 0.565352 0.578893 11.00000 0.01827 0.01960 = 0.01495 -0.00300 0.00187 0.00040 C2 1 0.712244 0.494098 0.583779 11.00000 0.01998 0.02247 = 0.02713 -0.00105 0.00547 -0.00048 AFIX 43 H2A 2 0.645792 0.469881 0.590477 11.00000 -1.20000 AFIX 0 C3 1 0.810293 0.457740 0.578987 11.00000 0.02702 0.02315 = 0.03413 -0.00067 0.00625 0.00432 AFIX 43 H3A 2 0.810996 0.409015 0.583082 11.00000 -1.20000 AFIX 0 C4 1 0.906698 0.492715 0.568249 11.00000 0.01984 0.03522 = 0.02791 -0.00288 0.00462 0.00631 AFIX 43 H4A 2 0.974051 0.468047 0.565653 11.00000 -1.20000 AFIX 0 C5 1 0.905460 0.563498 0.561271 11.00000 0.01849 0.03393 = 0.02760 -0.00227 0.00519 -0.00396 AFIX 43 H5A 2 0.971482 0.587328 0.552821 11.00000 -1.20000 AFIX 0 C6 1 0.807733 0.599677 0.566619 11.00000 0.02204 0.02150 = 0.02366 -0.00071 0.00246 -0.00225 AFIX 43 H6A 2 0.807206 0.648335 0.561869 11.00000 -1.20000 AFIX 0 C7 1 0.527402 0.623927 0.504607 11.00000 0.01837 0.01935 = 0.01757 -0.00052 0.00157 -0.00226 C8 1 0.434488 0.665074 0.491244 11.00000 0.02210 0.02184 = 0.02201 -0.00012 0.00485 0.00170 AFIX 43 H8A 2 0.398532 0.685176 0.526021 11.00000 -1.20000 AFIX 0 C9 1 0.393609 0.677154 0.427798 11.00000 0.02287 0.02314 = 0.02528 0.00328 0.00059 0.00079 AFIX 43 H9A 2 0.330002 0.705308 0.419293 11.00000 -1.20000 AFIX 0 C10 1 0.445686 0.648106 0.376940 11.00000 0.02483 0.02947 = 0.01882 0.00348 0.00060 -0.00406 AFIX 43 H10A 2 0.419330 0.657500 0.333406 11.00000 -1.20000 AFIX 0 C11 1 0.536603 0.605166 0.389584 11.00000 0.02246 0.03159 = 0.02039 -0.00310 0.00546 -0.00361 AFIX 43 H11A 2 0.570919 0.584056 0.354703 11.00000 -1.20000 AFIX 0 C12 1 0.577203 0.593120 0.452917 11.00000 0.01879 0.02541 = 0.02122 -0.00302 0.00339 -0.00081 AFIX 43 H12A 2 0.639340 0.563715 0.461311 11.00000 -1.20000 AFIX 0 C13 1 0.588964 0.572157 0.784929 11.00000 0.02288 0.02267 = 0.01968 0.00177 0.00253 0.00301 C14 1 0.556326 0.573644 0.848356 11.00000 0.03742 0.02833 = 0.02272 0.00070 0.00685 0.00379 AFIX 43 H14A 2 0.560789 0.615391 0.872373 11.00000 -1.20000 AFIX 0 C15 1 0.517446 0.514419 0.876383 11.00000 0.05281 0.04014 = 0.02508 0.00715 0.01569 0.00216 AFIX 43 H15A 2 0.494953 0.515748 0.919493 11.00000 -1.20000 AFIX 0 C16 1 0.511265 0.453657 0.842037 11.00000 0.05321 0.03071 = 0.03575 0.01164 0.01120 -0.00388 AFIX 43 H16A 2 0.484081 0.413208 0.861312 11.00000 -1.20000 AFIX 0 C17 1 0.544653 0.451542 0.779461 11.00000 0.05389 0.02193 = 0.03007 0.00249 0.00312 -0.00138 AFIX 43 H17A 2 0.541142 0.409429 0.756005 11.00000 -1.20000 AFIX 0 C18 1 0.583117 0.510354 0.750823 11.00000 0.03804 0.02346 = 0.02153 0.00157 0.00424 0.00243 AFIX 43 H18A 2 0.605622 0.508561 0.707730 11.00000 -1.20000 AFIX 0 C19 1 0.792240 0.635658 0.767026 11.00000 0.02210 0.02842 = 0.02242 0.00329 0.00096 0.00194 C20 1 0.852125 0.594391 0.727085 11.00000 0.02782 0.05295 = 0.02050 -0.00274 -0.00084 0.00959 AFIX 43 H20A 2 0.815259 0.572266 0.690628 11.00000 -1.20000 AFIX 0 C21 1 0.965432 0.585268 0.740081 11.00000 0.03050 0.07380 = 0.03255 -0.00258 0.00377 0.02001 AFIX 43 H21A 2 1.005958 0.557391 0.712325 11.00000 -1.20000 AFIX 0 C22 1 1.018825 0.616646 0.793172 11.00000 0.02304 0.07457 = 0.04680 -0.00153 -0.00570 0.00922 AFIX 43 H22A 2 1.096548 0.611112 0.801622 11.00000 -1.20000 AFIX 0 C23 1 0.959938 0.656091 0.834154 11.00000 0.03224 0.05689 = 0.04896 -0.01095 -0.01280 0.00169 AFIX 43 H23A 2 0.996988 0.677094 0.871161 11.00000 -1.20000 AFIX 0 C24 1 0.846978 0.665221 0.821588 11.00000 0.02959 0.03557 = 0.03436 -0.00820 -0.00362 0.00368 AFIX 43 H24A 2 0.806619 0.691852 0.850429 11.00000 -1.20000 AFIX 0 C25 1 0.325049 0.718348 0.740103 11.00000 0.02328 0.02201 = 0.02340 -0.00116 0.00789 0.00259 C26 1 0.215841 0.741056 0.731086 11.00000 0.02518 0.04485 = 0.03257 -0.00551 0.00441 0.00605 AFIX 43 H26A 2 0.176497 0.736898 0.689790 11.00000 -1.20000 AFIX 0 C27 1 0.164802 0.769777 0.782708 11.00000 0.02939 0.05865 = 0.04496 -0.00730 0.01062 0.01644 AFIX 43 H27A 2 0.090611 0.785815 0.776478 11.00000 -1.20000 AFIX 0 C28 1 0.220831 0.775233 0.842936 11.00000 0.04406 0.04250 = 0.03303 -0.00453 0.01838 0.01381 AFIX 43 H28A 2 0.184743 0.794345 0.878133 11.00000 -1.20000 AFIX 0 C29 1 0.328303 0.753228 0.852281 11.00000 0.04353 0.04118 = 0.02412 -0.00267 0.00585 0.01379 AFIX 43 H29A 2 0.367018 0.757106 0.893786 11.00000 -1.20000 AFIX 0 C30 1 0.380462 0.725076 0.800372 11.00000 0.02936 0.03742 = 0.02747 -0.00207 0.00514 0.01308 AFIX 43 H30A 2 0.455333 0.710318 0.806669 11.00000 -1.20000 AFIX 0 C31 1 0.323087 0.596645 0.667375 11.00000 0.01544 0.02399 = 0.02319 -0.00191 0.00520 0.00190 C32 1 0.317373 0.556257 0.722779 11.00000 0.02641 0.03159 = 0.02457 0.00109 0.00294 -0.00206 AFIX 43 H32A 2 0.352671 0.571390 0.762831 11.00000 -1.20000 AFIX 0 C33 1 0.260705 0.494261 0.719983 11.00000 0.03062 0.03203 = 0.03619 0.00596 0.00729 -0.00316 AFIX 43 H33A 2 0.257540 0.467080 0.758041 11.00000 -1.20000 AFIX 0 C34 1 0.208832 0.471800 0.662179 11.00000 0.02367 0.02700 = 0.04449 -0.00549 0.00844 -0.00395 AFIX 43 H34A 2 0.169757 0.429331 0.660406 11.00000 -1.20000 AFIX 0 C35 1 0.213935 0.511279 0.606935 11.00000 0.02286 0.03619 = 0.03190 -0.01013 0.00361 -0.00233 AFIX 43 H35A 2 0.178393 0.495807 0.567070 11.00000 -1.20000 AFIX 0 C36 1 0.270634 0.573413 0.609243 11.00000 0.02159 0.03292 = 0.02326 -0.00130 0.00361 0.00053 AFIX 43 H36A 2 0.273695 0.600255 0.570966 11.00000 -1.20000 AFIX 0 C37 1 0.714847 0.779156 0.649949 11.00000 0.02723 0.01698 = 0.03429 0.00042 0.00657 -0.00455 C38 1 0.645070 0.804106 0.698639 11.00000 0.03224 0.01757 = 0.02730 -0.00256 0.00181 -0.00532 C39 1 0.539174 0.818573 0.668012 11.00000 0.03023 0.01543 = 0.03193 -0.00130 0.00596 -0.00010 C40 1 0.541749 0.802871 0.600312 11.00000 0.03586 0.01558 = 0.02832 0.00227 -0.00028 0.00085 C41 1 0.650927 0.780234 0.589513 11.00000 0.03871 0.01584 = 0.02888 0.00233 0.01014 -0.00363 C42 1 0.838002 0.769884 0.659416 11.00000 0.02786 0.02843 = 0.06397 -0.00039 0.00600 -0.00833 AFIX 137 H42A 2 0.874515 0.814716 0.656540 11.00000 -1.50000 H42B 2 0.862901 0.739250 0.625681 11.00000 -1.50000 H42C 2 0.857080 0.749627 0.702215 11.00000 -1.50000 AFIX 0 C43 1 0.682470 0.822993 0.766938 11.00000 0.05696 0.02878 = 0.03249 -0.00622 -0.00642 -0.00965 AFIX 137 H43A 2 0.705217 0.871431 0.768590 11.00000 -1.50000 H43B 2 0.745300 0.793877 0.782011 11.00000 -1.50000 H43C 2 0.621392 0.816044 0.794953 11.00000 -1.50000 AFIX 0 C44 1 0.448429 0.857478 0.697612 11.00000 0.04385 0.02175 = 0.05699 -0.00362 0.01798 0.00692 AFIX 137 H44A 2 0.460067 0.907028 0.692229 11.00000 -1.50000 H44B 2 0.449137 0.846490 0.743942 11.00000 -1.50000 H44C 2 0.376745 0.844355 0.676019 11.00000 -1.50000 AFIX 0 C45 1 0.454097 0.824034 0.549257 11.00000 0.05972 0.02558 = 0.04281 0.00610 -0.01681 0.00534 AFIX 137 H45A 2 0.455242 0.874197 0.544175 11.00000 -1.50000 H45B 2 0.381282 0.809612 0.562256 11.00000 -1.50000 H45C 2 0.468440 0.802136 0.507947 11.00000 -1.50000 AFIX 0 C46 1 0.693852 0.771917 0.523630 11.00000 0.06855 0.02515 = 0.03237 0.00361 0.02523 -0.00512 AFIX 137 H46A 2 0.698424 0.817138 0.502938 11.00000 -1.50000 H46B 2 0.643492 0.742239 0.496879 11.00000 -1.50000 H46C 2 0.767689 0.750939 0.528024 11.00000 -1.50000 AFIX 0 S1 6 0.591163 0.763824 0.981828 11.00000 0.04350 0.02898 = 0.02792 -0.00264 0.00286 -0.00558 F1 4 0.498278 0.645257 0.999516 11.00000 0.12526 0.07995 = 0.08670 -0.02058 0.02240 -0.07534 F2 4 0.581196 0.689032 1.084596 11.00000 0.19448 0.08030 = 0.03818 0.01327 0.00922 -0.06419 F3 4 0.670742 0.643440 1.010279 11.00000 0.13909 0.05631 = 0.13063 -0.00076 -0.02974 0.04632 O1 3 0.486328 0.793607 0.993813 11.00000 0.07559 0.08516 = 0.07447 -0.03452 -0.01156 0.04355 O2 3 0.684913 0.794798 1.015704 11.00000 0.06753 0.07025 = 0.04662 -0.00776 0.00564 -0.04386 O3 3 0.604989 0.746266 0.915364 11.00000 0.07671 0.06327 = 0.02695 -0.00253 0.01023 -0.01256 C47 1 0.584450 0.681978 1.020406 11.00000 0.07593 0.03657 = 0.04092 0.00114 0.00139 -0.01659 PART 1 O1S 3 0.195816 0.544936 1.013455 21.00000 0.04687 C1S 1 0.244281 0.570238 0.912252 11.00000 0.09143 0.14058 = 0.05863 -0.00994 0.00039 0.04526 AFIX 133 H1S1 2 0.193177 0.609259 0.906372 21.00000 -1.50000 H1S2 2 0.263932 0.553729 0.869741 21.00000 -1.50000 H1S3 2 0.311501 0.584933 0.937840 21.00000 -1.50000 AFIX 0 C2S 1 0.193887 0.517819 0.944379 21.00000 0.08736 AFIX 23 H2S1 2 0.236097 0.474291 0.942353 21.00000 -1.20000 H2S2 2 0.117013 0.510124 0.926039 21.00000 -1.20000 AFIX 0 C3S 1 0.166070 0.491959 1.056599 11.00000 0.12512 0.06980 = 0.06512 -0.00369 0.00036 0.03888 AFIX 23 H3S1 2 0.221192 0.454232 1.057426 21.00000 -1.20000 H3S2 2 0.092519 0.472825 1.042213 21.00000 -1.20000 AFIX 0 C4S 1 0.163100 0.522049 1.120183 11.00000 0.08226 0.04057 = 0.04777 0.00577 0.00571 0.01616 AFIX 133 H4S1 2 0.238823 0.532118 1.137674 21.00000 -1.50000 H4S2 2 0.128445 0.489695 1.148989 21.00000 -1.50000 H4S3 2 0.120012 0.564806 1.117148 21.00000 -1.50000 AFIX 0 PART 2 O1SA 3 0.139755 0.534073 1.003116 -21.00000 0.10582 C1SA 1 0.244281 0.570238 0.912252 10.00000 0.09143 0.14058 = 0.05863 -0.00994 0.00039 0.04526 AFIX 133 H1S4 2 0.181959 0.602488 0.912150 -21.00000 -1.50000 H1S5 2 0.240011 0.544319 0.871444 -21.00000 -1.50000 H1S6 2 0.314157 0.595913 0.916672 -21.00000 -1.50000 AFIX 0 C2SA 1 0.239569 0.524337 0.964586 -21.00000 0.09116 AFIX 23 H2S3 2 0.307285 0.530118 0.993942 -21.00000 -1.20000 H2S4 2 0.239332 0.476625 0.947697 -21.00000 -1.20000 AFIX 0 C3SA 1 0.166070 0.491959 1.056599 10.00000 0.12512 0.06980 = 0.06512 -0.00369 0.00036 0.03888 AFIX 23 H3S3 2 0.241526 0.473445 1.052606 -21.00000 -1.20000 H3S4 2 0.114438 0.452342 1.054054 -21.00000 -1.20000 AFIX 0 C4SA 1 0.163100 0.522049 1.120183 10.00000 0.08226 0.04057 = 0.04777 0.00577 0.00571 0.01616 AFIX 133 H4S4 2 0.238907 0.531233 1.138048 -21.00000 -1.50000 H4S5 2 0.127053 0.490089 1.148744 -21.00000 -1.50000 H4S6 2 0.121320 0.565298 1.117018 -21.00000 -1.50000 PART 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_d13118_0m in P2(1)/n REM R1 = 0.0308 for 9688 Fo > 4sig(Fo) and 0.0385 for all 11171 data REM 581 parameters refined using 3 restraints END WGHT 0.0338 5.5147 REM Highest difference peak 1.126, deepest hole -0.601, 1-sigma level 0.065 Q1 1 0.1410 0.4984 0.9990 11.00000 0.05 1.13 Q2 1 0.1468 0.5621 1.0088 11.00000 0.05 0.84 Q3 1 0.2018 0.5007 0.8990 11.00000 0.05 0.80 Q4 1 0.2578 0.5386 0.9937 11.00000 0.05 0.59 Q5 1 0.6464 0.6728 1.0678 11.00000 0.05 0.54 Q6 1 0.3349 0.7010 0.6340 11.00000 0.05 0.54 Q7 1 0.5169 0.6883 1.0660 11.00000 0.05 0.51 Q8 1 0.4626 0.6604 0.9662 11.00000 0.05 0.50 Q9 1 0.1226 0.5330 0.9482 11.00000 0.05 0.46 Q10 1 0.5548 0.6192 0.5444 11.00000 0.05 0.44 Q11 1 0.2429 0.5345 1.0510 11.00000 0.05 0.44 Q12 1 0.5838 0.7191 1.0002 11.00000 0.05 0.40 Q13 1 0.5407 0.8073 0.9770 11.00000 0.05 0.38 Q14 1 0.5975 0.6361 1.0034 11.00000 0.05 0.38 Q15 1 0.3401 0.6345 0.6688 11.00000 0.05 0.37 Q16 1 0.5561 0.8129 0.9890 11.00000 0.05 0.36 Q17 1 0.3663 0.6989 0.7096 11.00000 0.05 0.35 Q18 1 0.6865 0.7980 0.6741 11.00000 0.05 0.34 Q19 1 0.6096 0.6020 0.7691 11.00000 0.05 0.34 Q20 1 0.5773 0.6969 1.0998 11.00000 0.05 0.34 ; _shelx_res_checksum 73215 #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 0.57347(2) 0.70504(2) 0.65767(2) 0.01601(5) Uani 1 1 d . . . . . P1 P 0.58158(4) 0.61189(2) 0.58926(2) 0.01629(9) Uani 1 1 d . . . . . H1P H 0.5229(18) 0.5592(11) 0.6048(10) 0.020 Uiso 1 1 d . U . . . P2 P 0.64361(4) 0.65032(2) 0.75052(2) 0.01864(10) Uani 1 1 d . . . . . H2P H 0.631(2) 0.6901(12) 0.8004(12) 0.028 Uiso 1 1 d . U . . . P3 P 0.39018(4) 0.68128(3) 0.67129(2) 0.01902(10) Uani 1 1 d . . . . . H3P H 0.3204(19) 0.7217(12) 0.6165(11) 0.023 Uiso 1 1 d . U . . . C1 C 0.71030(15) 0.56535(9) 0.57889(9) 0.0176(3) Uani 1 1 d . . . . . C2 C 0.71224(16) 0.49410(10) 0.58378(10) 0.0230(4) Uani 1 1 d . . . . . H2A H 0.6458 0.4699 0.5905 0.028 Uiso 1 1 calc R U . . . C3 C 0.81029(17) 0.45774(11) 0.57899(11) 0.0279(4) Uani 1 1 d . . . . . H3A H 0.8110 0.4090 0.5831 0.033 Uiso 1 1 calc R U . . . C4 C 0.90670(17) 0.49272(11) 0.56825(10) 0.0275(4) Uani 1 1 d . . . . . H4A H 0.9741 0.4680 0.5657 0.033 Uiso 1 1 calc R U . . . C5 C 0.90546(16) 0.56350(11) 0.56127(10) 0.0265(4) Uani 1 1 d . . . . . H5A H 0.9715 0.5873 0.5528 0.032 Uiso 1 1 calc R U . . . C6 C 0.80773(16) 0.59968(10) 0.56662(10) 0.0224(4) Uani 1 1 d . . . . . H6A H 0.8072 0.6483 0.5619 0.027 Uiso 1 1 calc R U . . . C7 C 0.52740(15) 0.62393(9) 0.50461(9) 0.0184(4) Uani 1 1 d . . . . . C8 C 0.43449(16) 0.66507(10) 0.49124(10) 0.0218(4) Uani 1 1 d . . . . . H8A H 0.3985 0.6852 0.5260 0.026 Uiso 1 1 calc R U . . . C9 C 0.39361(16) 0.67715(10) 0.42780(10) 0.0238(4) Uani 1 1 d . . . . . H9A H 0.3300 0.7053 0.4193 0.029 Uiso 1 1 calc R U . . . C10 C 0.44569(16) 0.64811(11) 0.37694(10) 0.0244(4) Uani 1 1 d . . . . . H10A H 0.4193 0.6575 0.3334 0.029 Uiso 1 1 calc R U . . . C11 C 0.53660(16) 0.60517(11) 0.38958(10) 0.0246(4) Uani 1 1 d . . . . . H11A H 0.5709 0.5841 0.3547 0.030 Uiso 1 1 calc R U . . . C12 C 0.57720(16) 0.59312(10) 0.45292(9) 0.0217(4) Uani 1 1 d . . . . . H12A H 0.6393 0.5637 0.4613 0.026 Uiso 1 1 calc R U . . . C13 C 0.58896(16) 0.57216(10) 0.78493(9) 0.0217(4) Uani 1 1 d . . . . . C14 C 0.55633(19) 0.57364(11) 0.84836(10) 0.0293(4) Uani 1 1 d . . . . . H14A H 0.5608 0.6154 0.8724 0.035 Uiso 1 1 calc R U . . . C15 C 0.5174(2) 0.51442(13) 0.87638(12) 0.0387(6) Uani 1 1 d . . . . . H15A H 0.4950 0.5157 0.9195 0.046 Uiso 1 1 calc R U . . . C16 C 0.5113(2) 0.45366(13) 0.84204(12) 0.0395(6) Uani 1 1 d . . . . . H16A H 0.4841 0.4132 0.8613 0.047 Uiso 1 1 calc R U . . . C17 C 0.5447(2) 0.45154(12) 0.77946(11) 0.0353(5) Uani 1 1 d . . . . . H17A H 0.5411 0.4094 0.7560 0.042 Uiso 1 1 calc R U . . . C18 C 0.58312(19) 0.51035(11) 0.75082(10) 0.0276(4) Uani 1 1 d . . . . . H18A H 0.6056 0.5086 0.7077 0.033 Uiso 1 1 calc R U . . . C19 C 0.79224(16) 0.63566(11) 0.76703(10) 0.0243(4) Uani 1 1 d . . . . . C20 C 0.85212(18) 0.59439(14) 0.72709(11) 0.0339(5) Uani 1 1 d . . . . . H20A H 0.8153 0.5723 0.6906 0.041 Uiso 1 1 calc R U . . . C21 C 0.9654(2) 0.58527(16) 0.74008(12) 0.0455(7) Uani 1 1 d . . . . . H21A H 1.0060 0.5574 0.7123 0.055 Uiso 1 1 calc R U . . . C22 C 1.0188(2) 0.61665(17) 0.79317(14) 0.0485(7) Uani 1 1 d . . . . . H22A H 1.0965 0.6111 0.8016 0.058 Uiso 1 1 calc R U . . . C23 C 0.9599(2) 0.65609(15) 0.83415(14) 0.0468(6) Uani 1 1 d . . . . . H23A H 0.9970 0.6771 0.8712 0.056 Uiso 1 1 calc R U . . . C24 C 0.84698(19) 0.66522(12) 0.82159(12) 0.0335(5) Uani 1 1 d . . . . . H24A H 0.8066 0.6919 0.8504 0.040 Uiso 1 1 calc R U . . . C25 C 0.32505(16) 0.71835(10) 0.74010(10) 0.0226(4) Uani 1 1 d . . . . . C26 C 0.21584(18) 0.74106(13) 0.73109(12) 0.0341(5) Uani 1 1 d . . . . . H26A H 0.1765 0.7369 0.6898 0.041 Uiso 1 1 calc R U . . . C27 C 0.1648(2) 0.76978(15) 0.78271(13) 0.0440(6) Uani 1 1 d . . . . . H27A H 0.0906 0.7858 0.7765 0.053 Uiso 1 1 calc R U . . . C28 C 0.2208(2) 0.77523(13) 0.84294(12) 0.0391(6) Uani 1 1 d . . . . . H28A H 0.1847 0.7943 0.8781 0.047 Uiso 1 1 calc R U . . . C29 C 0.3283(2) 0.75323(13) 0.85228(11) 0.0361(5) Uani 1 1 d . . . . . H29A H 0.3670 0.7571 0.8938 0.043 Uiso 1 1 calc R U . . . C30 C 0.38046(19) 0.72508(12) 0.80037(11) 0.0313(5) Uani 1 1 d . . . . . H30A H 0.4553 0.7103 0.8067 0.038 Uiso 1 1 calc R U . . . C31 C 0.32309(15) 0.59665(10) 0.66737(9) 0.0207(4) Uani 1 1 d . . . . . C32 C 0.31737(17) 0.55626(11) 0.72278(10) 0.0275(4) Uani 1 1 d . . . . . H32A H 0.3527 0.5714 0.7628 0.033 Uiso 1 1 calc R U . . . C33 C 0.26071(18) 0.49426(12) 0.71998(12) 0.0327(5) Uani 1 1 d . . . . . H33A H 0.2575 0.4671 0.7580 0.039 Uiso 1 1 calc R U . . . C34 C 0.20883(17) 0.47180(11) 0.66218(12) 0.0314(5) Uani 1 1 d . . . . . H34A H 0.1698 0.4293 0.6604 0.038 Uiso 1 1 calc R U . . . C35 C 0.21394(17) 0.51128(12) 0.60694(11) 0.0302(5) Uani 1 1 d . . . . . H35A H 0.1784 0.4958 0.5671 0.036 Uiso 1 1 calc R U . . . C36 C 0.27063(16) 0.57341(11) 0.60924(10) 0.0258(4) Uani 1 1 d . . . . . H36A H 0.2737 0.6003 0.5710 0.031 Uiso 1 1 calc R U . . . C37 C 0.71485(17) 0.77916(10) 0.64995(11) 0.0260(4) Uani 1 1 d . . . . . C38 C 0.64507(18) 0.80411(10) 0.69864(10) 0.0257(4) Uani 1 1 d . . . . . C39 C 0.53917(18) 0.81857(10) 0.66801(11) 0.0257(4) Uani 1 1 d . . . . . C40 C 0.54175(18) 0.80287(10) 0.60031(11) 0.0267(4) Uani 1 1 d . . . . . C41 C 0.65093(19) 0.78023(10) 0.58951(11) 0.0274(4) Uani 1 1 d . . . . . C42 C 0.83800(19) 0.76988(12) 0.65942(14) 0.0400(6) Uani 1 1 d . . . . . H42A H 0.8745 0.8147 0.6565 0.060 Uiso 1 1 calc R U . . . H42B H 0.8629 0.7393 0.6257 0.060 Uiso 1 1 calc R U . . . H42C H 0.8571 0.7496 0.7022 0.060 Uiso 1 1 calc R U . . . C43 C 0.6825(2) 0.82299(13) 0.76694(12) 0.0399(6) Uani 1 1 d . . . . . H43A H 0.7052 0.8714 0.7686 0.060 Uiso 1 1 calc R U . . . H43B H 0.7453 0.7939 0.7820 0.060 Uiso 1 1 calc R U . . . H43C H 0.6214 0.8160 0.7950 0.060 Uiso 1 1 calc R U . . . C44 C 0.4484(2) 0.85748(12) 0.69761(14) 0.0402(6) Uani 1 1 d . . . . . H44A H 0.4601 0.9070 0.6922 0.060 Uiso 1 1 calc R U . . . H44B H 0.4491 0.8465 0.7439 0.060 Uiso 1 1 calc R U . . . H44C H 0.3767 0.8444 0.6760 0.060 Uiso 1 1 calc R U . . . C45 C 0.4541(2) 0.82403(13) 0.54926(13) 0.0437(6) Uani 1 1 d . . . . . H45A H 0.4552 0.8742 0.5442 0.066 Uiso 1 1 calc R U . . . H45B H 0.3813 0.8096 0.5623 0.066 Uiso 1 1 calc R U . . . H45C H 0.4684 0.8021 0.5079 0.066 Uiso 1 1 calc R U . . . C46 C 0.6939(2) 0.77192(12) 0.52363(12) 0.0410(6) Uani 1 1 d . . . . . H46A H 0.6984 0.8171 0.5029 0.061 Uiso 1 1 calc R U . . . H46B H 0.6435 0.7422 0.4969 0.061 Uiso 1 1 calc R U . . . H46C H 0.7677 0.7509 0.5280 0.061 Uiso 1 1 calc R U . . . S1 S 0.59116(5) 0.76382(3) 0.98183(3) 0.03345(13) Uani 1 1 d . . . . . F1 F 0.4983(2) 0.64526(12) 0.99952(12) 0.0966(8) Uani 1 1 d . . . . . F2 F 0.5812(3) 0.68903(12) 1.08460(10) 0.1043(10) Uani 1 1 d . . . . . F3 F 0.6707(3) 0.64344(12) 1.01028(14) 0.1106(10) Uani 1 1 d . . . . . O1 O 0.4863(2) 0.79361(14) 0.99381(13) 0.0792(8) Uani 1 1 d . . . . . O2 O 0.68491(19) 0.79480(12) 1.01570(10) 0.0614(6) Uani 1 1 d . . . . . O3 O 0.60499(19) 0.74627(11) 0.91536(9) 0.0553(5) Uani 1 1 d . . . . . C47 C 0.5844(3) 0.68198(15) 1.02041(14) 0.0513(7) Uani 1 1 d . . . . . O1S O 0.1958(4) 0.54494(18) 1.01346(17) 0.0469(13) Uiso 0.573(9) 1 d D . P A 1 C1S C 0.2443(4) 0.5702(3) 0.9123(2) 0.0971(16) Uani 1 1 d D . . A 1 H1S1 H 0.1932 0.6093 0.9064 0.146 Uiso 0.573(9) 1 calc R U P A 1 H1S2 H 0.2639 0.5537 0.8697 0.146 Uiso 0.573(9) 1 calc R U P A 1 H1S3 H 0.3115 0.5849 0.9378 0.146 Uiso 0.573(9) 1 calc R U P A 1 C2S C 0.1939(8) 0.5178(4) 0.9444(4) 0.087(3) Uiso 0.573(9) 1 d D . P A 1 H2S1 H 0.2361 0.4743 0.9424 0.105 Uiso 0.573(9) 1 calc R U P A 1 H2S2 H 0.1170 0.5101 0.9260 0.105 Uiso 0.573(9) 1 calc R U P A 1 C3S C 0.1661(4) 0.4920(2) 1.0566(2) 0.0870(13) Uani 1 1 d D . . A 1 H3S1 H 0.2212 0.4542 1.0574 0.104 Uiso 0.573(9) 1 calc R U P A 1 H3S2 H 0.0925 0.4728 1.0422 0.104 Uiso 0.573(9) 1 calc R U P A 1 C4S C 0.1631(3) 0.52205(15) 1.12018(15) 0.0568(8) Uani 1 1 d . . . A 1 H4S1 H 0.2388 0.5321 1.1377 0.085 Uiso 0.573(9) 1 calc R U P A 1 H4S2 H 0.1284 0.4897 1.1490 0.085 Uiso 0.573(9) 1 calc R U P A 1 H4S3 H 0.1200 0.5648 1.1171 0.085 Uiso 0.573(9) 1 calc R U P A 1 O1SA O 0.1398(8) 0.5341(5) 1.0031(4) 0.106(3) Uiso 0.427(9) 1 d D . P A 2 H1S4 H 0.1820 0.6025 0.9122 0.146 Uiso 0.427(9) 1 calc R U P A 2 H1S5 H 0.2400 0.5443 0.8714 0.146 Uiso 0.427(9) 1 calc R U P A 2 H1S6 H 0.3142 0.5959 0.9167 0.146 Uiso 0.427(9) 1 calc R U P A 2 C2SA C 0.2396(9) 0.5243(6) 0.9646(5) 0.091(4) Uiso 0.427(9) 1 d D . P A 2 H2S3 H 0.3073 0.5301 0.9939 0.109 Uiso 0.427(9) 1 calc R U P A 2 H2S4 H 0.2393 0.4766 0.9477 0.109 Uiso 0.427(9) 1 calc R U P A 2 H3S3 H 0.2415 0.4734 1.0526 0.104 Uiso 0.427(9) 1 calc R U P A 2 H3S4 H 0.1144 0.4523 1.0541 0.104 Uiso 0.427(9) 1 calc R U P A 2 H4S4 H 0.2389 0.5312 1.1380 0.085 Uiso 0.427(9) 1 calc R U P A 2 H4S5 H 0.1271 0.4901 1.1487 0.085 Uiso 0.427(9) 1 calc R U P A 2 H4S6 H 0.1213 0.5653 1.1170 0.085 Uiso 0.427(9) 1 calc R U P A 2 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 0.01766(8) 0.01483(7) 0.01582(8) -0.00064(5) 0.00308(5) 0.00066(5) P1 0.0164(2) 0.0167(2) 0.0161(2) -0.00095(17) 0.00358(17) 0.00020(17) P2 0.0196(2) 0.0193(2) 0.0171(2) -0.00066(18) 0.00185(17) 0.00187(18) P3 0.0182(2) 0.0209(2) 0.0183(2) -0.00067(18) 0.00390(18) 0.00225(18) C1 0.0183(8) 0.0196(9) 0.0150(8) -0.0030(7) 0.0019(7) 0.0004(7) C2 0.0200(9) 0.0225(9) 0.0271(10) -0.0010(8) 0.0055(7) -0.0005(7) C3 0.0270(10) 0.0232(10) 0.0341(12) -0.0007(8) 0.0063(9) 0.0043(8) C4 0.0198(9) 0.0352(11) 0.0279(11) -0.0029(9) 0.0046(8) 0.0063(8) C5 0.0185(9) 0.0339(11) 0.0276(11) -0.0023(9) 0.0052(8) -0.0040(8) C6 0.0220(9) 0.0215(9) 0.0237(10) -0.0007(7) 0.0025(7) -0.0022(7) C7 0.0184(8) 0.0194(8) 0.0176(9) -0.0005(7) 0.0016(7) -0.0023(7) C8 0.0221(9) 0.0218(9) 0.0220(10) -0.0001(7) 0.0048(7) 0.0017(7) C9 0.0229(9) 0.0231(9) 0.0253(10) 0.0033(8) 0.0006(8) 0.0008(8) C10 0.0248(9) 0.0295(10) 0.0188(9) 0.0035(8) 0.0006(7) -0.0041(8) C11 0.0225(9) 0.0316(11) 0.0204(10) -0.0031(8) 0.0055(7) -0.0036(8) C12 0.0188(9) 0.0254(9) 0.0212(9) -0.0030(8) 0.0034(7) -0.0008(7) C13 0.0229(9) 0.0227(9) 0.0197(9) 0.0018(7) 0.0025(7) 0.0030(7) C14 0.0374(12) 0.0283(11) 0.0227(10) 0.0007(8) 0.0069(9) 0.0038(9) C15 0.0528(15) 0.0401(13) 0.0251(11) 0.0072(10) 0.0157(10) 0.0022(11) C16 0.0532(15) 0.0307(12) 0.0358(13) 0.0116(10) 0.0112(11) -0.0039(11) C17 0.0539(14) 0.0219(10) 0.0301(12) 0.0025(9) 0.0031(10) -0.0014(10) C18 0.0380(11) 0.0235(10) 0.0215(10) 0.0016(8) 0.0042(8) 0.0024(9) C19 0.0221(9) 0.0284(10) 0.0224(10) 0.0033(8) 0.0010(7) 0.0019(8) C20 0.0278(11) 0.0530(14) 0.0205(10) -0.0027(10) -0.0008(8) 0.0096(10) C21 0.0305(12) 0.0738(19) 0.0326(13) -0.0026(13) 0.0038(10) 0.0200(12) C22 0.0230(11) 0.075(2) 0.0468(16) -0.0015(14) -0.0057(10) 0.0092(12) C23 0.0322(12) 0.0569(17) 0.0490(16) -0.0109(13) -0.0128(11) 0.0017(12) C24 0.0296(11) 0.0356(12) 0.0344(12) -0.0082(10) -0.0036(9) 0.0037(9) C25 0.0233(9) 0.0220(9) 0.0234(10) -0.0012(7) 0.0079(8) 0.0026(7) C26 0.0252(10) 0.0448(13) 0.0326(12) -0.0055(10) 0.0044(9) 0.0061(9) C27 0.0294(12) 0.0587(16) 0.0450(15) -0.0073(13) 0.0106(11) 0.0164(11) C28 0.0441(13) 0.0425(13) 0.0330(13) -0.0045(10) 0.0184(11) 0.0138(11) C29 0.0435(13) 0.0412(13) 0.0241(11) -0.0027(10) 0.0058(9) 0.0138(11) C30 0.0294(11) 0.0374(12) 0.0275(11) -0.0021(9) 0.0051(9) 0.0131(9) C31 0.0154(8) 0.0240(9) 0.0232(10) -0.0019(7) 0.0052(7) 0.0019(7) C32 0.0264(10) 0.0316(11) 0.0246(10) 0.0011(8) 0.0029(8) -0.0021(8) C33 0.0306(11) 0.0320(11) 0.0362(12) 0.0060(9) 0.0073(9) -0.0032(9) C34 0.0237(10) 0.0270(10) 0.0445(13) -0.0055(9) 0.0084(9) -0.0040(8) C35 0.0229(10) 0.0362(12) 0.0319(12) -0.0101(9) 0.0036(8) -0.0023(9) C36 0.0216(9) 0.0329(11) 0.0233(10) -0.0013(8) 0.0036(8) 0.0005(8) C37 0.0272(10) 0.0170(9) 0.0343(11) 0.0004(8) 0.0066(8) -0.0046(7) C38 0.0322(11) 0.0176(9) 0.0273(11) -0.0026(8) 0.0018(8) -0.0053(8) C39 0.0302(10) 0.0154(9) 0.0319(11) -0.0013(8) 0.0060(8) -0.0001(8) C40 0.0359(11) 0.0156(9) 0.0283(11) 0.0023(8) -0.0003(9) 0.0008(8) C41 0.0387(11) 0.0158(9) 0.0289(11) 0.0023(8) 0.0101(9) -0.0036(8) C42 0.0279(11) 0.0284(11) 0.0640(17) -0.0004(11) 0.0060(11) -0.0083(9) C43 0.0570(16) 0.0288(11) 0.0325(13) -0.0062(10) -0.0064(11) -0.0096(11) C44 0.0439(14) 0.0217(10) 0.0570(16) -0.0036(10) 0.0180(12) 0.0069(10) C45 0.0597(16) 0.0256(11) 0.0428(15) 0.0061(10) -0.0168(12) 0.0053(11) C46 0.0685(17) 0.0251(11) 0.0324(13) 0.0036(9) 0.0252(12) -0.0051(11) S1 0.0435(3) 0.0290(3) 0.0279(3) -0.0026(2) 0.0029(2) -0.0056(2) F1 0.1253(19) 0.0800(15) 0.0867(16) -0.0206(12) 0.0224(14) -0.0753(15) F2 0.194(3) 0.0803(15) 0.0382(11) 0.0133(10) 0.0092(14) -0.0642(17) F3 0.139(2) 0.0563(13) 0.131(2) -0.0008(14) -0.0297(18) 0.0463(15) O1 0.0756(16) 0.0852(18) 0.0745(17) -0.0345(14) -0.0116(13) 0.0436(14) O2 0.0675(14) 0.0702(14) 0.0466(12) -0.0078(10) 0.0056(10) -0.0439(12) O3 0.0767(14) 0.0633(13) 0.0269(9) -0.0025(9) 0.0102(9) -0.0126(11) C47 0.076(2) 0.0366(14) 0.0409(15) 0.0011(12) 0.0014(14) -0.0166(14) C1S 0.091(3) 0.141(4) 0.059(2) -0.010(3) 0.000(2) 0.045(3) C3S 0.125(4) 0.070(2) 0.065(2) -0.004(2) 0.000(2) 0.039(2) C4S 0.082(2) 0.0406(15) 0.0478(17) 0.0058(13) 0.0057(15) 0.0162(15) C1SA 0.091(3) 0.141(4) 0.059(2) -0.010(3) 0.000(2) 0.045(3) C3SA 0.125(4) 0.070(2) 0.065(2) -0.004(2) 0.000(2) 0.039(2) C4SA 0.082(2) 0.0406(15) 0.0478(17) 0.0058(13) 0.0057(15) 0.0162(15) 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 C37 Ru1 C38 37.40(8) C37 Ru1 C39 61.80(7) C38 Ru1 C39 36.62(8) C37 Ru1 C40 61.69(8) C38 Ru1 C40 61.59(8) C39 Ru1 C40 37.04(8) C37 Ru1 C41 36.58(8) C38 Ru1 C41 61.30(8) C39 Ru1 C41 61.21(7) C40 Ru1 C41 36.63(8) C37 Ru1 P2 96.77(6) C38 Ru1 P2 88.42(6) C39 Ru1 P2 115.58(6) C40 Ru1 P2 149.87(6) C41 Ru1 P2 131.93(6) C37 Ru1 P3 151.74(5) C38 Ru1 P3 118.28(6) C39 Ru1 P3 89.95(6) C40 Ru1 P3 95.96(6) C41 Ru1 P3 130.32(6) P2 Ru1 P3 96.110(19) C37 Ru1 P1 113.14(6) C38 Ru1 P1 150.53(6) C39 Ru1 P1 147.37(6) C40 Ru1 P1 110.62(6) C41 Ru1 P1 94.98(5) P2 Ru1 P1 96.857(19) P3 Ru1 P1 90.079(18) C1 P1 C7 101.55(8) C1 P1 Ru1 122.36(6) C7 P1 Ru1 117.14(6) C1 P1 H1P 97.1(9) C7 P1 H1P 99.9(10) Ru1 P1 H1P 114.8(10) C13 P2 C19 100.20(9) C13 P2 Ru1 126.02(7) C19 P2 Ru1 121.76(7) C13 P2 H2P 96.8(11) C19 P2 H2P 96.6(11) Ru1 P2 H2P 109.1(11) C25 P3 C31 100.01(9) C25 P3 Ru1 119.37(7) C31 P3 Ru1 127.01(6) C25 P3 H3P 97.2(8) C31 P3 H3P 101.7(8) Ru1 P3 H3P 106.5(8) C2 C1 C6 118.71(17) C2 C1 P1 119.68(14) C6 C1 P1 121.61(14) C1 C2 C3 120.76(18) C1 C2 H2A 119.6 C3 C2 H2A 119.6 C4 C3 C2 119.76(19) C4 C3 H3A 120.1 C2 C3 H3A 120.1 C3 C4 C5 120.19(19) C3 C4 H4A 119.9 C5 C4 H4A 119.9 C4 C5 C6 119.91(19) C4 C5 H5A 120.0 C6 C5 H5A 120.0 C5 C6 C1 120.62(18) C5 C6 H6A 119.7 C1 C6 H6A 119.7 C8 C7 C12 118.75(18) C8 C7 P1 119.34(14) C12 C7 P1 121.91(14) C9 C8 C7 120.87(18) C9 C8 H8A 119.6 C7 C8 H8A 119.6 C10 C9 C8 119.84(19) C10 C9 H9A 120.1 C8 C9 H9A 120.1 C9 C10 C11 119.95(19) C9 C10 H10A 120.0 C11 C10 H10A 120.0 C12 C11 C10 120.09(18) C12 C11 H11A 120.0 C10 C11 H11A 120.0 C11 C12 C7 120.44(18) C11 C12 H12A 119.8 C7 C12 H12A 119.8 C18 C13 C14 119.07(19) C18 C13 P2 121.90(15) C14 C13 P2 118.98(16) C15 C14 C13 120.2(2) C15 C14 H14A 119.9 C13 C14 H14A 119.9 C16 C15 C14 120.3(2) C16 C15 H15A 119.9 C14 C15 H15A 119.9 C15 C16 C17 119.9(2) C15 C16 H16A 120.0 C17 C16 H16A 120.0 C18 C17 C16 120.4(2) C18 C17 H17A 119.8 C16 C17 H17A 119.8 C17 C18 C13 120.2(2) C17 C18 H18A 119.9 C13 C18 H18A 119.9 C24 C19 C20 118.8(2) C24 C19 P2 119.47(16) C20 C19 P2 121.76(16) C21 C20 C19 120.5(2) C21 C20 H20A 119.7 C19 C20 H20A 119.7 C22 C21 C20 119.9(2) C22 C21 H21A 120.1 C20 C21 H21A 120.1 C21 C22 C23 120.2(2) C21 C22 H22A 119.9 C23 C22 H22A 119.9 C22 C23 C24 120.2(2) C22 C23 H23A 119.9 C24 C23 H23A 119.9 C23 C24 C19 120.4(2) C23 C24 H24A 119.8 C19 C24 H24A 119.8 C30 C25 C26 119.11(19) C30 C25 P3 122.21(15) C26 C25 P3 118.68(16) C27 C26 C25 119.7(2) C27 C26 H26A 120.2 C25 C26 H26A 120.2 C28 C27 C26 120.5(2) C28 C27 H27A 119.7 C26 C27 H27A 119.7 C29 C28 C27 120.3(2) C29 C28 H28A 119.9 C27 C28 H28A 119.9 C28 C29 C30 119.4(2) C28 C29 H29A 120.3 C30 C29 H29A 120.3 C25 C30 C29 121.0(2) C25 C30 H30A 119.5 C29 C30 H30A 119.5 C36 C31 C32 118.66(19) C36 C31 P3 120.11(15) C32 C31 P3 121.11(16) C33 C32 C31 120.6(2) C33 C32 H32A 119.7 C31 C32 H32A 119.7 C34 C33 C32 120.3(2) C34 C33 H33A 119.9 C32 C33 H33A 119.9 C33 C34 C35 119.7(2) C33 C34 H34A 120.1 C35 C34 H34A 120.1 C34 C35 C36 120.4(2) C34 C35 H35A 119.8 C36 C35 H35A 119.8 C35 C36 C31 120.3(2) C35 C36 H36A 119.8 C31 C36 H36A 119.8 C41 C37 C38 107.39(19) C41 C37 C42 126.1(2) C38 C37 C42 125.1(2) C41 C37 Ru1 72.73(12) C38 C37 Ru1 71.31(11) C42 C37 Ru1 131.85(15) C39 C38 C37 108.13(19) C39 C38 C43 125.1(2) C37 C38 C43 126.0(2) C39 C38 Ru1 71.94(11) C37 C38 Ru1 71.29(11) C43 C38 Ru1 130.28(15) C38 C39 C40 108.14(18) C38 C39 C44 125.7(2) C40 C39 C44 125.0(2) C38 C39 Ru1 71.44(11) C40 C39 Ru1 71.51(11) C44 C39 Ru1 132.55(15) C41 C40 C39 107.67(19) C41 C40 C45 126.3(2) C39 C40 C45 124.4(2) C41 C40 Ru1 72.42(11) C39 C40 Ru1 71.44(11) C45 C40 Ru1 133.27(16) C37 C41 C40 108.61(19) C37 C41 C46 126.4(2) C40 C41 C46 124.1(2) C37 C41 Ru1 70.69(11) C40 C41 Ru1 70.96(11) C46 C41 Ru1 132.60(15) 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 O2 S1 O1 115.40(15) O2 S1 O3 115.29(13) O1 S1 O3 115.26(15) O2 S1 C47 102.56(14) O1 S1 C47 102.34(17) O3 S1 C47 103.17(13) F1 C47 F3 105.1(3) F1 C47 F2 107.6(3) F3 C47 F2 107.3(3) F1 C47 S1 113.5(2) F3 C47 S1 112.0(2) F2 C47 S1 111.0(2) C3S O1S C2S 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 C1S C2S O1S 102.6(5) C1S C2S H2S1 111.2 O1S C2S H2S1 111.2 C1S C2S H2S2 111.2 O1S C2S H2S2 111.2 H2S1 C2S H2S2 109.2 O1S C3S C4S 107.5(3) 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 O1SA C2SA H2S3 108.8 O1SA C2SA H2S4 108.8 H2S3 C2SA H2S4 107.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 C37 2.250(2) Ru1 C38 2.250(2) Ru1 C39 2.256(2) Ru1 C40 2.257(2) Ru1 C41 2.276(2) Ru1 P2 2.3010(5) Ru1 P3 2.3016(5) Ru1 P1 2.3021(5) P1 C1 1.8263(18) P1 C7 1.8378(19) P1 H1P 1.30(2) P2 C13 1.820(2) P2 C19 1.828(2) P2 H2P 1.30(2) P3 C25 1.822(2) P3 C31 1.832(2) P3 H3P 1.57(2) C1 C2 1.388(3) C1 C6 1.393(3) C2 C3 1.390(3) C2 H2A 0.9500 C3 C4 1.381(3) C3 H3A 0.9500 C4 C5 1.382(3) C4 H4A 0.9500 C5 C6 1.386(3) C5 H5A 0.9500 C6 H6A 0.9500 C7 C8 1.391(3) C7 C12 1.398(3) C8 C9 1.387(3) C8 H8A 0.9500 C9 C10 1.383(3) C9 H9A 0.9500 C10 C11 1.390(3) C10 H10A 0.9500 C11 C12 1.384(3) C11 H11A 0.9500 C12 H12A 0.9500 C13 C18 1.391(3) C13 C14 1.396(3) C14 C15 1.385(3) C14 H14A 0.9500 C15 C16 1.376(4) C15 H15A 0.9500 C16 C17 1.382(3) C16 H16A 0.9500 C17 C18 1.382(3) C17 H17A 0.9500 C18 H18A 0.9500 C19 C24 1.390(3) C19 C20 1.391(3) C20 C21 1.389(3) C20 H20A 0.9500 C21 C22 1.375(4) C21 H21A 0.9500 C22 C23 1.377(4) C22 H22A 0.9500 C23 C24 1.384(3) C23 H23A 0.9500 C24 H24A 0.9500 C25 C30 1.377(3) C25 C26 1.393(3) C26 C27 1.387(3) C26 H26A 0.9500 C27 C28 1.378(4) C27 H27A 0.9500 C28 C29 1.369(3) C28 H28A 0.9500 C29 C30 1.394(3) C29 H29A 0.9500 C30 H30A 0.9500 C31 C36 1.392(3) C31 C32 1.393(3) C32 C33 1.385(3) C32 H32A 0.9500 C33 C34 1.379(3) C33 H33A 0.9500 C34 C35 1.380(3) C34 H34A 0.9500 C35 C36 1.387(3) C35 H35A 0.9500 C36 H36A 0.9500 C37 C41 1.421(3) C37 C38 1.442(3) C37 C42 1.499(3) C38 C39 1.416(3) C38 C43 1.496(3) C39 C40 1.434(3) C39 C44 1.499(3) C40 C41 1.425(3) C40 C45 1.498(3) C41 C46 1.500(3) C42 H42A 0.9800 C42 H42B 0.9800 C42 H42C 0.9800 C43 H43A 0.9800 C43 H43B 0.9800 C43 H43C 0.9800 C44 H44A 0.9800 C44 H44B 0.9800 C44 H44C 0.9800 C45 H45A 0.9800 C45 H45B 0.9800 C45 H45C 0.9800 C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 S1 O2 1.423(2) S1 O1 1.432(2) S1 O3 1.4360(19) S1 C47 1.782(3) F1 C47 1.310(4) F2 C47 1.336(3) F3 C47 1.313(4) O1S C3S 1.424(5) O1S C2S 1.520(7) C1S C2S 1.381(8) C1S H1S1 0.9800 C1S H1S2 0.9800 C1S H1S3 0.9800 C2S H2S1 0.9900 C2S H2S2 0.9900 C3S C4S 1.440(5) C3S H3S1 0.9900 C3S H3S2 0.9900 C4S H4S1 0.9800 C4S H4S2 0.9800 C4S H4S3 0.9800 O1SA C2SA 1.505(9) C2SA H2S3 0.9900 C2SA H2S4 0.9900 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 P2 H2P O3 1.30(2) 2.65(2) 3.939(2) 168.0(16) 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 -96.74(17) Ru1 P1 C1 C2 130.36(14) C7 P1 C1 C6 83.78(17) Ru1 P1 C1 C6 -49.12(18) C6 C1 C2 C3 2.4(3) P1 C1 C2 C3 -177.09(16) C1 C2 C3 C4 -1.0(3) C2 C3 C4 C5 -1.0(3) C3 C4 C5 C6 1.6(3) C4 C5 C6 C1 -0.1(3) C2 C1 C6 C5 -1.9(3) P1 C1 C6 C5 177.63(15) C1 P1 C7 C8 -172.55(15) Ru1 P1 C7 C8 -36.61(17) C1 P1 C7 C12 7.15(17) Ru1 P1 C7 C12 143.09(14) C12 C7 C8 C9 -1.9(3) P1 C7 C8 C9 177.81(15) C7 C8 C9 C10 -0.1(3) C8 C9 C10 C11 2.0(3) C9 C10 C11 C12 -2.0(3) C10 C11 C12 C7 0.0(3) C8 C7 C12 C11 2.0(3) P1 C7 C12 C11 -177.75(15) C19 P2 C13 C18 -81.75(19) Ru1 P2 C13 C18 60.63(19) C19 P2 C13 C14 95.53(18) Ru1 P2 C13 C14 -122.09(15) C18 C13 C14 C15 -0.8(3) P2 C13 C14 C15 -178.15(19) C13 C14 C15 C16 0.3(4) C14 C15 C16 C17 0.4(4) C15 C16 C17 C18 -0.7(4) C16 C17 C18 C13 0.3(4) C14 C13 C18 C17 0.5(3) P2 C13 C18 C17 177.76(18) C13 P2 C19 C24 -97.10(19) Ru1 P2 C19 C24 118.40(17) C13 P2 C19 C20 81.6(2) Ru1 P2 C19 C20 -62.9(2) C24 C19 C20 C21 -2.6(4) P2 C19 C20 C21 178.7(2) C19 C20 C21 C22 0.7(4) C20 C21 C22 C23 1.2(5) C21 C22 C23 C24 -1.0(5) C22 C23 C24 C19 -1.0(4) C20 C19 C24 C23 2.8(4) P2 C19 C24 C23 -178.5(2) C31 P3 C25 C30 105.14(19) Ru1 P3 C25 C30 -38.1(2) C31 P3 C25 C26 -75.37(19) Ru1 P3 C25 C26 141.43(16) C30 C25 C26 C27 -0.2(4) P3 C25 C26 C27 -179.7(2) C25 C26 C27 C28 -0.8(4) C26 C27 C28 C29 1.0(4) C27 C28 C29 C30 -0.2(4) C26 C25 C30 C29 0.9(3) P3 C25 C30 C29 -179.58(19) C28 C29 C30 C25 -0.8(4) C25 P3 C31 C36 127.43(16) Ru1 P3 C31 C36 -93.40(16) C25 P3 C31 C32 -48.57(18) Ru1 P3 C31 C32 90.60(16) C36 C31 C32 C33 0.0(3) P3 C31 C32 C33 176.10(16) C31 C32 C33 C34 -0.2(3) C32 C33 C34 C35 0.2(3) C33 C34 C35 C36 -0.2(3) C34 C35 C36 C31 0.0(3) C32 C31 C36 C35 0.0(3) P3 C31 C36 C35 -176.05(15) C41 C37 C38 C39 1.3(2) C42 C37 C38 C39 168.53(19) Ru1 C37 C38 C39 -62.92(14) C41 C37 C38 C43 -169.0(2) C42 C37 C38 C43 -1.8(3) Ru1 C37 C38 C43 126.7(2) C41 C37 C38 Ru1 64.26(13) C42 C37 C38 Ru1 -128.5(2) C37 C38 C39 C40 0.0(2) C43 C38 C39 C40 170.5(2) Ru1 C38 C39 C40 -62.48(14) C37 C38 C39 C44 -167.9(2) C43 C38 C39 C44 2.6(3) Ru1 C38 C39 C44 129.6(2) C37 C38 C39 Ru1 62.50(13) C43 C38 C39 Ru1 -127.0(2) C38 C39 C40 C41 -1.4(2) C44 C39 C40 C41 166.7(2) Ru1 C39 C40 C41 -63.81(14) C38 C39 C40 C45 -167.3(2) C44 C39 C40 C45 0.8(3) Ru1 C39 C40 C45 130.3(2) C38 C39 C40 Ru1 62.44(14) C44 C39 C40 Ru1 -129.5(2) C38 C37 C41 C40 -2.2(2) C42 C37 C41 C40 -169.22(19) Ru1 C37 C41 C40 61.13(14) C38 C37 C41 C46 167.43(19) C42 C37 C41 C46 0.4(3) Ru1 C37 C41 C46 -129.3(2) C38 C37 C41 Ru1 -63.32(13) C42 C37 C41 Ru1 129.7(2) C39 C40 C41 C37 2.2(2) C45 C40 C41 C37 167.8(2) Ru1 C40 C41 C37 -60.96(14) C39 C40 C41 C46 -167.70(19) C45 C40 C41 C46 -2.1(3) Ru1 C40 C41 C46 129.1(2) C39 C40 C41 Ru1 63.17(14) C45 C40 C41 Ru1 -131.2(2) O2 S1 C47 F1 175.8(2) O1 S1 C47 F1 55.9(3) O3 S1 C47 F1 -64.1(3) O2 S1 C47 F3 -65.4(3) O1 S1 C47 F3 174.7(2) O3 S1 C47 F3 54.7(3) O2 S1 C47 F2 54.4(3) O1 S1 C47 F2 -65.5(3) O3 S1 C47 F2 174.6(3) C3S O1S C2S C1S -168.9(5) C2S O1S C3S C4S -176.6(5)