#------------------------------------------------------------------------------ #$Date: 2014-04-10 04:31:27 +0100 (Thu, 10 Apr 2014) $ #$Revision: 109252 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112269.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_7112269 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 'C34 H59 Cl P2 Ru S' _chemical_formula_sum 'C34 H59 Cl P2 Ru S' _chemical_formula_weight 698.33 _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 geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 95.800(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.5879(7) _cell_length_b 20.4899(14) _cell_length_c 17.4167(12) _cell_measurement_reflns_used 9960 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 27.38 _cell_measurement_theta_min 2.31 _cell_volume 3404.1(4) _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 0.994 _diffrn_measured_fraction_theta_max 0.991 _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 0.0495 _diffrn_reflns_av_unetI/netI 0.0331 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 61189 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.497 _diffrn_reflns_theta_min 1.539 _diffrn_source 'sealed tube with Bruker Triumph monochromator' _exptl_absorpt_coefficient_mu 0.717 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6830 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.363 _exptl_crystal_description plate _exptl_crystal_F_000 1480 _exptl_crystal_size_max 0.135 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.482 _refine_diff_density_min -0.481 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 352 _refine_ls_number_reflns 7762 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0334 _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^)+(0.0303P)^2^+3.9335P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0725 _refine_ls_wR_factor_ref 0.0786 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6189 _reflns_number_total 7762 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file c3cc49456j2.cif _[local]_cod_data_source_block 4 _cod_database_code 7112269 _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 0.909 _shelx_estimated_absorpt_t_max 0.965 _diffrn_reflns_laue_measured_fraction_max 0.991 _diffrn_reflns_laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_point_group_measured_fraction_full 0.994 _shelxl_version_number 2013-3 _shelx_res_file ; TITL mo_d13226_0m in P2(1)/n CELL 0.71073 9.5879 20.4899 17.4167 90.000 95.800 90.000 ZERR 4.00 0.0007 0.0014 0.0012 0.000 0.002 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H P S CL RU UNIT 136 236 8 4 4 4 TEMP -126.120 SIZE 0.050 0.120 0.135 ACTA L.S. 4 FMAP 2 PLAN 20 HTAB BOND $H CONF WGHT 0.030300 3.933500 FVAR 0.08725 0.50368 RU1 6 0.172198 0.239458 0.355563 11.00000 0.01479 0.01652 = 0.01617 0.00126 0.00170 0.00198 CL1 5 0.126530 0.247342 0.214997 11.00000 0.02543 0.03027 = 0.01562 0.00147 0.00286 0.00583 S1 4 -0.183987 0.233303 0.332048 11.00000 0.01640 0.01708 = 0.02798 0.00025 -0.00138 0.00021 P1 3 -0.024314 0.303432 0.365213 11.00000 0.01539 0.01549 = 0.01756 0.00015 0.00105 0.00097 P2 3 -0.012671 0.167390 0.350948 11.00000 0.01921 0.01542 = 0.01947 -0.00089 -0.00109 0.00131 C1 1 0.318983 0.244936 0.462477 11.00000 0.01655 0.02443 = 0.01867 0.00277 -0.00105 0.00000 C2 1 0.340934 0.184697 0.423574 11.00000 0.01525 0.02045 = 0.02433 0.00449 -0.00057 0.00088 C3 1 0.383833 0.199015 0.349213 11.00000 0.01566 0.02014 = 0.02399 0.00104 0.00265 0.00262 C4 1 0.393586 0.269130 0.343681 11.00000 0.01660 0.02267 = 0.02214 0.00332 0.00101 0.00021 C5 1 0.355298 0.297052 0.412383 11.00000 0.01585 0.01952 = 0.02308 0.00305 0.00037 0.00062 C6 1 0.300960 0.253460 0.546350 11.00000 0.03046 0.03814 = 0.01932 0.00152 -0.00183 -0.00503 AFIX 137 H6A 2 0.392161 0.262648 0.574968 11.00000 -1.50000 H6B 2 0.261991 0.213390 0.566281 11.00000 -1.50000 H6C 2 0.236941 0.289915 0.552657 11.00000 -1.50000 AFIX 0 C7 1 0.336282 0.117679 0.458320 11.00000 0.02806 0.02456 = 0.03237 0.01063 -0.00416 0.00086 AFIX 137 H7A 2 0.424668 0.109018 0.490050 11.00000 -1.50000 H7B 2 0.322770 0.085127 0.417014 11.00000 -1.50000 H7C 2 0.258374 0.115199 0.490550 11.00000 -1.50000 AFIX 0 C8 1 0.427923 0.151901 0.290892 11.00000 0.02366 0.02632 = 0.03578 -0.00312 0.00646 0.00343 AFIX 137 H8A 2 0.530343 0.152136 0.292171 11.00000 -1.50000 H8B 2 0.386356 0.164679 0.239368 11.00000 -1.50000 H8C 2 0.396011 0.107965 0.302858 11.00000 -1.50000 AFIX 0 C9 1 0.444090 0.305379 0.277038 11.00000 0.02729 0.03028 = 0.03257 0.00725 0.00991 -0.00170 AFIX 137 H9A 2 0.546749 0.304185 0.281035 11.00000 -1.50000 H9B 2 0.412406 0.350820 0.277947 11.00000 -1.50000 H9C 2 0.406134 0.284832 0.228562 11.00000 -1.50000 AFIX 0 C10 1 0.373275 0.367625 0.434049 11.00000 0.02323 0.02373 = 0.03495 -0.00194 -0.00207 -0.00112 AFIX 137 H10A 2 0.472526 0.376559 0.449611 11.00000 -1.50000 H10B 2 0.318206 0.377455 0.477058 11.00000 -1.50000 H10C 2 0.340839 0.394969 0.389635 11.00000 -1.50000 AFIX 0 C11 1 -0.068804 0.376007 0.302379 11.00000 0.01947 0.01899 = 0.02364 0.00428 -0.00003 0.00240 AFIX 13 H11A 2 -0.127378 0.405805 0.331346 11.00000 -1.20000 AFIX 0 C12 1 -0.151926 0.361186 0.225163 11.00000 0.02038 0.02696 = 0.02642 0.00206 0.00002 0.00065 AFIX 23 H12A 2 -0.243186 0.341510 0.234121 11.00000 -1.20000 H12B 2 -0.099831 0.329277 0.196315 11.00000 -1.20000 AFIX 0 C13 1 -0.176759 0.423397 0.177451 11.00000 0.02245 0.03228 = 0.02157 0.00485 -0.00163 0.00361 AFIX 23 H13A 2 -0.227079 0.412365 0.126661 11.00000 -1.20000 H13B 2 -0.236628 0.453511 0.204133 11.00000 -1.20000 AFIX 0 C14 1 -0.039207 0.457414 0.165319 11.00000 0.02827 0.03362 = 0.02797 0.00966 0.00261 0.00272 AFIX 23 H14A 2 0.017969 0.428704 0.135188 11.00000 -1.20000 H14B 2 -0.059001 0.498131 0.135601 11.00000 -1.20000 AFIX 0 C15 1 0.041340 0.473252 0.241753 11.00000 0.02781 0.02630 = 0.03423 0.00982 -0.00050 -0.00077 AFIX 23 H15A 2 -0.012159 0.505331 0.269571 11.00000 -1.20000 H15B 2 0.132178 0.493354 0.232784 11.00000 -1.20000 AFIX 0 C16 1 0.067869 0.412326 0.291391 11.00000 0.02045 0.02121 = 0.02267 0.00545 -0.00120 0.00006 AFIX 23 H16A 2 0.114656 0.424981 0.342499 11.00000 -1.20000 H16B 2 0.131641 0.382734 0.266669 11.00000 -1.20000 AFIX 0 C21 1 -0.072696 0.331806 0.460961 11.00000 0.01728 0.01998 = 0.01914 0.00010 0.00275 0.00241 AFIX 13 H21A 2 -0.038149 0.297498 0.499070 11.00000 -1.20000 AFIX 0 C22 1 0.003460 0.395035 0.487452 11.00000 0.02669 0.02357 = 0.02586 -0.00535 0.00532 0.00001 AFIX 23 H22A 2 0.105517 0.389533 0.485071 11.00000 -1.20000 H22B 2 -0.029071 0.431101 0.452276 11.00000 -1.20000 AFIX 0 C23 1 -0.024521 0.412421 0.570055 11.00000 0.03153 0.03256 = 0.02919 -0.01108 0.00236 0.00183 AFIX 23 H23A 2 0.016687 0.378426 0.605846 11.00000 -1.20000 H23B 2 0.021561 0.454443 0.584869 11.00000 -1.20000 AFIX 0 C24 1 -0.180128 0.417850 0.577574 11.00000 0.03691 0.05077 = 0.02861 -0.01222 0.00448 0.01272 AFIX 23 H24A 2 -0.219476 0.455124 0.546338 11.00000 -1.20000 H24B 2 -0.194860 0.426266 0.632143 11.00000 -1.20000 AFIX 0 C25 1 -0.256173 0.355554 0.550525 11.00000 0.02547 0.06045 = 0.02690 -0.00501 0.01079 0.00293 AFIX 23 H25A 2 -0.358109 0.361165 0.553260 11.00000 -1.20000 H25B 2 -0.223704 0.319137 0.585184 11.00000 -1.20000 AFIX 0 C26 1 -0.229286 0.338650 0.467459 11.00000 0.02144 0.04058 = 0.02340 -0.00435 0.00460 0.00123 AFIX 23 H26A 2 -0.277212 0.297222 0.451882 11.00000 -1.20000 H26B 2 -0.268399 0.373419 0.432132 11.00000 -1.20000 AFIX 0 C31 1 -0.057495 0.119347 0.435297 11.00000 0.02216 0.01528 = 0.02534 0.00222 -0.00252 0.00038 AFIX 13 H31A 2 0.006703 0.080767 0.439427 11.00000 -1.20000 AFIX 0 C32 1 -0.030255 0.156880 0.510846 11.00000 0.02903 0.02655 = 0.02826 -0.00524 0.00915 -0.00914 AFIX 23 H32A 2 -0.095573 0.194324 0.510486 11.00000 -1.20000 H32B 2 0.066600 0.174236 0.515705 11.00000 -1.20000 AFIX 0 C33 1 -0.049843 0.112998 0.580005 11.00000 0.03224 0.04089 = 0.02377 -0.00434 0.00704 -0.00634 AFIX 23 H33A 2 0.017671 0.076354 0.581460 11.00000 -1.20000 H33B 2 -0.030557 0.138323 0.628320 11.00000 -1.20000 AFIX 0 C34 1 -0.198202 0.086254 0.574731 11.00000 0.02931 0.03283 = 0.04391 0.01084 0.01426 -0.00123 AFIX 23 H34A 2 -0.265270 0.122592 0.578364 11.00000 -1.20000 H34B 2 -0.207497 0.056092 0.618327 11.00000 -1.20000 AFIX 0 C35 1 -0.232574 0.050277 0.498923 11.00000 0.03174 0.03251 = 0.04643 0.01734 -0.00397 -0.01337 AFIX 23 H35A 2 -0.332016 0.036483 0.494602 11.00000 -1.20000 H35B 2 -0.174040 0.010478 0.498872 11.00000 -1.20000 AFIX 0 C36 1 -0.207412 0.092403 0.428632 11.00000 0.03214 0.03539 = 0.04382 0.01650 -0.00887 -0.01683 AFIX 23 H36A 2 -0.223992 0.065806 0.381132 11.00000 -1.20000 H36B 2 -0.274801 0.129148 0.424469 11.00000 -1.20000 AFIX 0 PART 1 C41 1 -0.021674 0.112447 0.264237 21.00000 0.02031 AFIX 13 H41A 2 0.040668 0.133027 0.228403 21.00000 -1.20000 AFIX 0 C42 1 0.044823 0.046213 0.285872 21.00000 0.02144 AFIX 23 H42A 2 -0.015993 0.020891 0.317619 21.00000 -1.20000 H42B 2 0.137373 0.052227 0.315753 21.00000 -1.20000 AFIX 0 C43 1 0.061725 0.009308 0.207661 21.00000 0.02582 AFIX 23 H43A 2 0.122657 0.035121 0.176480 21.00000 -1.20000 H43B 2 0.107027 -0.033525 0.218909 21.00000 -1.20000 AFIX 0 C44 1 -0.078533 -0.000665 0.162788 21.00000 0.02886 AFIX 23 H44A 2 -0.140006 -0.026573 0.193551 21.00000 -1.20000 H44B 2 -0.067375 -0.024653 0.114447 21.00000 -1.20000 AFIX 0 C45 1 -0.144254 0.066807 0.144068 21.00000 0.03096 AFIX 23 H45A 2 -0.083116 0.091900 0.112279 21.00000 -1.20000 H45B 2 -0.236430 0.061137 0.113682 21.00000 -1.20000 AFIX 0 C46 1 -0.163391 0.104850 0.217483 21.00000 0.02296 AFIX 23 H46A 2 -0.203672 0.148361 0.204105 21.00000 -1.20000 H46B 2 -0.228690 0.081257 0.248224 21.00000 -1.20000 AFIX 0 PART 2 C41A 1 -0.054732 0.100020 0.279940 -21.00000 0.02035 AFIX 13 H41B 2 -0.111664 0.067152 0.305569 -21.00000 -1.20000 AFIX 0 C42A 1 0.082576 0.066274 0.264193 -21.00000 0.02519 AFIX 23 H42C 2 0.138075 0.055983 0.313762 -21.00000 -1.20000 H42D 2 0.138639 0.096059 0.234748 -21.00000 -1.20000 AFIX 0 C43A 1 0.051432 0.002841 0.217882 -21.00000 0.02320 AFIX 23 H43C 2 -0.004742 -0.027415 0.246655 -21.00000 -1.20000 H43D 2 0.139867 -0.019195 0.208207 -21.00000 -1.20000 AFIX 0 C44A 1 -0.034429 0.023862 0.138146 -21.00000 0.03044 AFIX 23 H44C 2 0.023493 0.053514 0.109623 -21.00000 -1.20000 H44D 2 -0.056388 -0.015317 0.105910 -21.00000 -1.20000 AFIX 0 C45A 1 -0.167778 0.057572 0.152956 -21.00000 0.02177 AFIX 23 H45C 2 -0.227755 0.026885 0.178752 -21.00000 -1.20000 H45D 2 -0.219132 0.070540 0.103118 -21.00000 -1.20000 AFIX 0 C46A 1 -0.139163 0.119283 0.204508 -21.00000 0.02256 AFIX 23 H46C 2 -0.086402 0.151906 0.177062 -21.00000 -1.20000 H46D 2 -0.229173 0.139163 0.215432 -21.00000 -1.20000 PART 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_d13226_0m in P2(1)/n REM R1 = 0.0334 for 6189 Fo > 4sig(Fo) and 0.0508 for all 7762 data REM 352 parameters refined using 0 restraints END WGHT 0.0305 3.9131 REM Instructions for potential hydrogen bonds HTAB C12 Cl1 HTAB C16 Cl1 HTAB C26 S1 HTAB C36 S1 HTAB C41 Cl1 HTAB C46 S1 HTAB C46A Cl1 HTAB C46A S1 REM Highest difference peak 1.482, deepest hole -0.481, 1-sigma level 0.077 Q1 1 0.1590 0.2194 0.3983 11.00000 0.05 1.48 Q2 1 -0.1968 0.3985 0.2807 11.00000 0.05 0.57 Q3 1 0.0008 0.2420 0.2969 11.00000 0.05 0.50 Q4 1 0.1393 0.2706 0.3985 11.00000 0.05 0.49 Q5 1 -0.0534 0.2418 0.4453 11.00000 0.05 0.49 Q6 1 0.3247 0.2526 0.4994 11.00000 0.05 0.43 Q7 1 0.0959 0.1052 0.3995 11.00000 0.05 0.43 Q8 1 0.3889 0.1944 0.3934 11.00000 0.05 0.42 Q9 1 0.3214 0.2756 0.4389 11.00000 0.05 0.41 Q10 1 0.0615 0.2823 0.3780 11.00000 0.05 0.41 Q11 1 0.0386 0.2128 0.3616 11.00000 0.05 0.40 Q12 1 -0.1246 0.0319 0.1541 11.00000 0.05 0.39 Q13 1 -0.0503 0.1410 0.3989 11.00000 0.05 0.39 Q14 1 0.0014 0.1341 0.3109 11.00000 0.05 0.37 Q15 1 -0.1633 0.2648 0.3634 11.00000 0.05 0.37 Q16 1 0.0454 0.4470 0.2019 11.00000 0.05 0.37 Q17 1 -0.0621 0.3619 0.2616 11.00000 0.05 0.36 Q18 1 0.0877 0.2407 0.3488 11.00000 0.05 0.36 Q19 1 -0.0214 0.3446 0.3367 11.00000 0.05 0.34 Q20 1 -0.0925 0.4820 0.1989 11.00000 0.05 0.34 ; _shelx_res_checksum 72176 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 0.17220(2) 0.23946(2) 0.35556(2) 0.01582(6) Uani 1 1 d . . . . . Cl1 Cl 0.12653(7) 0.24734(3) 0.21500(3) 0.02372(13) Uani 1 1 d . . . . . S1 S -0.18399(6) 0.23330(3) 0.33205(4) 0.02073(13) Uani 1 1 d . . . . . P1 P -0.02431(6) 0.30343(3) 0.36521(4) 0.01619(13) Uani 1 1 d . . . . . P2 P -0.01267(7) 0.16739(3) 0.35095(4) 0.01824(13) Uani 1 1 d . . . . . C1 C 0.3190(3) 0.24494(12) 0.46248(14) 0.0201(5) Uani 1 1 d . . . . . C2 C 0.3409(3) 0.18470(12) 0.42357(15) 0.0202(5) Uani 1 1 d . . . . . C3 C 0.3838(3) 0.19902(12) 0.34921(14) 0.0199(5) Uani 1 1 d . . . . . C4 C 0.3936(3) 0.26913(12) 0.34368(14) 0.0205(5) Uani 1 1 d . . . . . C5 C 0.3553(3) 0.29705(11) 0.41238(14) 0.0196(5) Uani 1 1 d . . . . . C6 C 0.3010(3) 0.25346(14) 0.54635(15) 0.0296(6) Uani 1 1 d . . . . . H6A H 0.3922 0.2626 0.5750 0.044 Uiso 1 1 calc R U . . . H6B H 0.2620 0.2134 0.5663 0.044 Uiso 1 1 calc R U . . . H6C H 0.2369 0.2899 0.5527 0.044 Uiso 1 1 calc R U . . . C7 C 0.3363(3) 0.11768(13) 0.45832(17) 0.0288(6) Uani 1 1 d . . . . . H7A H 0.4247 0.1090 0.4901 0.043 Uiso 1 1 calc R U . . . H7B H 0.3228 0.0851 0.4170 0.043 Uiso 1 1 calc R U . . . H7C H 0.2584 0.1152 0.4905 0.043 Uiso 1 1 calc R U . . . C8 C 0.4279(3) 0.15190(13) 0.29089(17) 0.0283(6) Uani 1 1 d . . . . . H8A H 0.5303 0.1521 0.2922 0.043 Uiso 1 1 calc R U . . . H8B H 0.3864 0.1647 0.2394 0.043 Uiso 1 1 calc R U . . . H8C H 0.3960 0.1080 0.3029 0.043 Uiso 1 1 calc R U . . . C9 C 0.4441(3) 0.30538(14) 0.27704(16) 0.0296(6) Uani 1 1 d . . . . . H9A H 0.5467 0.3042 0.2810 0.044 Uiso 1 1 calc R U . . . H9B H 0.4124 0.3508 0.2779 0.044 Uiso 1 1 calc R U . . . H9C H 0.4061 0.2848 0.2286 0.044 Uiso 1 1 calc R U . . . C10 C 0.3733(3) 0.36763(12) 0.43405(17) 0.0276(6) Uani 1 1 d . . . . . H10A H 0.4725 0.3766 0.4496 0.041 Uiso 1 1 calc R U . . . H10B H 0.3182 0.3775 0.4771 0.041 Uiso 1 1 calc R U . . . H10C H 0.3408 0.3950 0.3896 0.041 Uiso 1 1 calc R U . . . C11 C -0.0688(3) 0.37601(12) 0.30238(15) 0.0209(5) Uani 1 1 d . . . . . H11A H -0.1274 0.4058 0.3313 0.025 Uiso 1 1 calc R U . . . C12 C -0.1519(3) 0.36119(13) 0.22516(15) 0.0247(6) Uani 1 1 d . . . . . H12A H -0.2432 0.3415 0.2341 0.030 Uiso 1 1 calc R U . . . H12B H -0.0998 0.3293 0.1963 0.030 Uiso 1 1 calc R U . . . C13 C -0.1768(3) 0.42340(13) 0.17745(15) 0.0257(6) Uani 1 1 d . . . . . H13A H -0.2271 0.4124 0.1267 0.031 Uiso 1 1 calc R U . . . H13B H -0.2366 0.4535 0.2041 0.031 Uiso 1 1 calc R U . . . C14 C -0.0392(3) 0.45741(14) 0.16532(16) 0.0300(6) Uani 1 1 d . . . . . H14A H 0.0180 0.4287 0.1352 0.036 Uiso 1 1 calc R U . . . H14B H -0.0590 0.4981 0.1356 0.036 Uiso 1 1 calc R U . . . C15 C 0.0413(3) 0.47325(13) 0.24175(16) 0.0297(6) Uani 1 1 d . . . . . H15A H -0.0122 0.5053 0.2696 0.036 Uiso 1 1 calc R U . . . H15B H 0.1322 0.4934 0.2328 0.036 Uiso 1 1 calc R U . . . C16 C 0.0679(3) 0.41233(12) 0.29139(15) 0.0217(5) Uani 1 1 d . . . . . H16A H 0.1147 0.4250 0.3425 0.026 Uiso 1 1 calc R U . . . H16B H 0.1316 0.3827 0.2667 0.026 Uiso 1 1 calc R U . . . C21 C -0.0727(3) 0.33181(11) 0.46096(14) 0.0187(5) Uani 1 1 d . . . . . H21A H -0.0381 0.2975 0.4991 0.022 Uiso 1 1 calc R U . . . C22 C 0.0035(3) 0.39503(12) 0.48745(15) 0.0252(6) Uani 1 1 d . . . . . H22A H 0.1055 0.3895 0.4851 0.030 Uiso 1 1 calc R U . . . H22B H -0.0291 0.4311 0.4523 0.030 Uiso 1 1 calc R U . . . C23 C -0.0245(3) 0.41242(14) 0.57006(16) 0.0311(6) Uani 1 1 d . . . . . H23A H 0.0167 0.3784 0.6058 0.037 Uiso 1 1 calc R U . . . H23B H 0.0216 0.4544 0.5849 0.037 Uiso 1 1 calc R U . . . C24 C -0.1801(3) 0.41785(16) 0.57757(18) 0.0387(7) Uani 1 1 d . . . . . H24A H -0.2195 0.4551 0.5463 0.046 Uiso 1 1 calc R U . . . H24B H -0.1949 0.4263 0.6321 0.046 Uiso 1 1 calc R U . . . C25 C -0.2562(3) 0.35555(16) 0.55052(17) 0.0371(7) Uani 1 1 d . . . . . H25A H -0.3581 0.3612 0.5533 0.044 Uiso 1 1 calc R U . . . H25B H -0.2237 0.3191 0.5852 0.044 Uiso 1 1 calc R U . . . C26 C -0.2293(3) 0.33865(14) 0.46746(15) 0.0283(6) Uani 1 1 d . . . . . H26A H -0.2772 0.2972 0.4519 0.034 Uiso 1 1 calc R U . . . H26B H -0.2684 0.3734 0.4321 0.034 Uiso 1 1 calc R U . . . C31 C -0.0575(3) 0.11935(11) 0.43530(15) 0.0213(5) Uani 1 1 d . . . . . H31A H 0.0067 0.0808 0.4394 0.026 Uiso 1 1 calc R U . . . C32 C -0.0303(3) 0.15688(13) 0.51085(15) 0.0275(6) Uani 1 1 d . . . . . H32A H -0.0956 0.1943 0.5105 0.033 Uiso 1 1 calc R U . . . H32B H 0.0666 0.1742 0.5157 0.033 Uiso 1 1 calc R U . . . C33 C -0.0498(3) 0.11300(15) 0.58000(16) 0.0320(6) Uani 1 1 d . . . . . H33A H 0.0177 0.0764 0.5815 0.038 Uiso 1 1 calc R U . . . H33B H -0.0306 0.1383 0.6283 0.038 Uiso 1 1 calc R U . . . C34 C -0.1982(3) 0.08625(14) 0.57473(18) 0.0346(7) Uani 1 1 d . . . . . H34A H -0.2653 0.1226 0.5784 0.042 Uiso 1 1 calc R U . . . H34B H -0.2075 0.0561 0.6183 0.042 Uiso 1 1 calc R U . . . C35 C -0.2326(3) 0.05028(14) 0.49892(18) 0.0374(7) Uani 1 1 d . . . . . H35A H -0.3320 0.0365 0.4946 0.045 Uiso 1 1 calc R U . . . H35B H -0.1740 0.0105 0.4989 0.045 Uiso 1 1 calc R U . . . C36 C -0.2074(3) 0.09240(15) 0.42863(19) 0.0380(7) Uani 1 1 d . . . . . H36A H -0.2240 0.0658 0.3811 0.046 Uiso 1 1 calc R U . . . H36B H -0.2748 0.1291 0.4245 0.046 Uiso 1 1 calc R U . . . C41 C -0.0217(7) 0.1124(3) 0.2642(3) 0.0203(13) Uiso 0.504(7) 1 d . . P A 1 H41A H 0.0407 0.1330 0.2284 0.024 Uiso 0.504(7) 1 calc R U P A 1 C42 C 0.0448(6) 0.0462(3) 0.2859(3) 0.0214(13) Uiso 0.504(7) 1 d . . P A 1 H42A H -0.0160 0.0209 0.3176 0.026 Uiso 0.504(7) 1 calc R U P A 1 H42B H 0.1374 0.0522 0.3158 0.026 Uiso 0.504(7) 1 calc R U P A 1 C43 C 0.0617(10) 0.0093(4) 0.2077(5) 0.026(3) Uiso 0.504(7) 1 d . . P A 1 H43A H 0.1227 0.0351 0.1765 0.031 Uiso 0.504(7) 1 calc R U P A 1 H43B H 0.1070 -0.0335 0.2189 0.031 Uiso 0.504(7) 1 calc R U P A 1 C44 C -0.0785(6) -0.0007(3) 0.1628(3) 0.0289(15) Uiso 0.504(7) 1 d . . P A 1 H44A H -0.1400 -0.0266 0.1936 0.035 Uiso 0.504(7) 1 calc R U P A 1 H44B H -0.0674 -0.0247 0.1144 0.035 Uiso 0.504(7) 1 calc R U P A 1 C45 C -0.1443(9) 0.0668(4) 0.1441(4) 0.031(2) Uiso 0.504(7) 1 d . . P A 1 H45A H -0.0831 0.0919 0.1123 0.037 Uiso 0.504(7) 1 calc R U P A 1 H45B H -0.2364 0.0611 0.1137 0.037 Uiso 0.504(7) 1 calc R U P A 1 C46 C -0.1634(7) 0.1049(3) 0.2175(4) 0.0230(14) Uiso 0.504(7) 1 d . . P A 1 H46A H -0.2037 0.1484 0.2041 0.028 Uiso 0.504(7) 1 calc R U P A 1 H46B H -0.2287 0.0813 0.2482 0.028 Uiso 0.504(7) 1 calc R U P A 1 C41A C -0.0547(7) 0.1000(3) 0.2799(3) 0.0203(13) Uiso 0.496(7) 1 d . . P A 2 H41B H -0.1117 0.0672 0.3056 0.024 Uiso 0.496(7) 1 calc R U P A 2 C42A C 0.0826(6) 0.0663(3) 0.2642(3) 0.0252(14) Uiso 0.496(7) 1 d . . P A 2 H42C H 0.1381 0.0560 0.3138 0.030 Uiso 0.496(7) 1 calc R U P A 2 H42D H 0.1386 0.0961 0.2347 0.030 Uiso 0.496(7) 1 calc R U P A 2 C43A C 0.0514(10) 0.0028(4) 0.2179(5) 0.023(3) Uiso 0.496(7) 1 d . . P A 2 H43C H -0.0047 -0.0274 0.2467 0.028 Uiso 0.496(7) 1 calc R U P A 2 H43D H 0.1399 -0.0192 0.2082 0.028 Uiso 0.496(7) 1 calc R U P A 2 C44A C -0.0344(7) 0.0239(3) 0.1381(3) 0.0304(16) Uiso 0.496(7) 1 d . . P A 2 H44C H 0.0235 0.0535 0.1096 0.037 Uiso 0.496(7) 1 calc R U P A 2 H44D H -0.0564 -0.0153 0.1059 0.037 Uiso 0.496(7) 1 calc R U P A 2 C45A C -0.1678(8) 0.0576(4) 0.1530(4) 0.0218(18) Uiso 0.496(7) 1 d . . P A 2 H45C H -0.2278 0.0269 0.1788 0.026 Uiso 0.496(7) 1 calc R U P A 2 H45D H -0.2191 0.0705 0.1031 0.026 Uiso 0.496(7) 1 calc R U P A 2 C46A C -0.1392(7) 0.1193(3) 0.2045(4) 0.0226(15) Uiso 0.496(7) 1 d . . P A 2 H46C H -0.0864 0.1519 0.1771 0.027 Uiso 0.496(7) 1 calc R U P A 2 H46D H -0.2292 0.1392 0.2154 0.027 Uiso 0.496(7) 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 0.01479(10) 0.01652(9) 0.01617(10) 0.00126(8) 0.00170(7) 0.00198(7) Cl1 0.0254(3) 0.0303(3) 0.0156(3) 0.0015(2) 0.0029(2) 0.0058(2) S1 0.0164(3) 0.0171(3) 0.0280(3) 0.0003(2) -0.0014(2) 0.0002(2) P1 0.0154(3) 0.0155(3) 0.0176(3) 0.0001(2) 0.0010(2) 0.0010(2) P2 0.0192(3) 0.0154(3) 0.0195(3) -0.0009(2) -0.0011(2) 0.0013(2) C1 0.0165(12) 0.0244(13) 0.0187(12) 0.0028(10) -0.0010(9) 0.0000(9) C2 0.0152(13) 0.0205(12) 0.0243(13) 0.0045(10) -0.0006(10) 0.0009(9) C3 0.0157(13) 0.0201(12) 0.0240(13) 0.0010(10) 0.0026(10) 0.0026(9) C4 0.0166(12) 0.0227(13) 0.0221(13) 0.0033(10) 0.0010(9) 0.0002(9) C5 0.0158(13) 0.0195(12) 0.0231(13) 0.0030(10) 0.0004(9) 0.0006(9) C6 0.0305(15) 0.0381(16) 0.0193(13) 0.0015(11) -0.0018(10) -0.0050(12) C7 0.0281(16) 0.0246(14) 0.0324(16) 0.0106(11) -0.0042(12) 0.0009(11) C8 0.0237(15) 0.0263(14) 0.0358(16) -0.0031(12) 0.0065(11) 0.0034(11) C9 0.0273(16) 0.0303(15) 0.0326(16) 0.0072(12) 0.0099(12) -0.0017(11) C10 0.0232(15) 0.0237(14) 0.0350(16) -0.0019(11) -0.0021(11) -0.0011(10) C11 0.0195(13) 0.0190(12) 0.0236(13) 0.0043(10) 0.0000(10) 0.0024(9) C12 0.0204(14) 0.0270(13) 0.0264(14) 0.0021(11) 0.0000(10) 0.0006(10) C13 0.0225(14) 0.0323(15) 0.0216(14) 0.0049(11) -0.0016(10) 0.0036(10) C14 0.0283(16) 0.0336(15) 0.0280(15) 0.0097(12) 0.0026(11) 0.0027(11) C15 0.0278(16) 0.0263(14) 0.0342(16) 0.0098(12) -0.0005(12) -0.0008(11) C16 0.0204(13) 0.0212(12) 0.0227(13) 0.0055(10) -0.0012(10) 0.0001(9) C21 0.0173(13) 0.0200(12) 0.0191(13) 0.0001(10) 0.0027(9) 0.0024(9) C22 0.0267(15) 0.0236(13) 0.0259(14) -0.0053(11) 0.0053(11) 0.0000(10) C23 0.0315(17) 0.0326(15) 0.0292(15) -0.0111(12) 0.0024(12) 0.0018(12) C24 0.0369(19) 0.0508(19) 0.0286(16) -0.0122(14) 0.0045(13) 0.0127(14) C25 0.0255(16) 0.060(2) 0.0269(16) -0.0050(14) 0.0108(12) 0.0029(13) C26 0.0214(15) 0.0406(16) 0.0234(14) -0.0043(12) 0.0046(11) 0.0012(11) C31 0.0222(14) 0.0153(11) 0.0253(14) 0.0022(10) -0.0025(10) 0.0004(9) C32 0.0290(16) 0.0266(14) 0.0283(15) -0.0052(11) 0.0091(11) -0.0091(11) C33 0.0322(17) 0.0409(17) 0.0238(15) -0.0043(12) 0.0070(12) -0.0063(12) C34 0.0293(17) 0.0328(16) 0.0439(18) 0.0108(13) 0.0143(13) -0.0012(12) C35 0.0317(17) 0.0325(16) 0.0464(19) 0.0173(14) -0.0040(13) -0.0134(12) C36 0.0321(17) 0.0354(16) 0.0438(18) 0.0165(14) -0.0089(13) -0.0168(13) 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C3 Ru1 C2 37.74(9) C3 Ru1 C1 63.42(9) C2 Ru1 C1 37.75(9) C3 Ru1 C4 37.91(9) C2 Ru1 C4 62.48(9) C1 Ru1 C4 62.42(9) C3 Ru1 C5 62.61(9) C2 Ru1 C5 62.38(9) C1 Ru1 C5 37.59(9) C4 Ru1 C5 36.49(9) C3 Ru1 P2 117.80(7) C2 Ru1 P2 102.25(7) C1 Ru1 P2 118.83(7) C4 Ru1 P2 154.86(7) C5 Ru1 P2 155.77(6) C3 Ru1 P1 167.48(7) C2 Ru1 P1 143.60(7) C1 Ru1 P1 111.22(7) C4 Ru1 P1 129.75(6) C5 Ru1 P1 105.93(6) P2 Ru1 P1 74.71(2) C3 Ru1 Cl1 92.70(7) C2 Ru1 Cl1 128.04(7) C1 Ru1 Cl1 150.38(7) C4 Ru1 Cl1 88.00(7) C5 Ru1 Cl1 117.14(6) P2 Ru1 Cl1 87.03(2) P1 Ru1 Cl1 88.32(2) P2 S1 P1 82.19(3) C21 P1 C11 102.26(11) C21 P1 S1 102.41(8) C11 P1 S1 105.18(8) C21 P1 Ru1 121.22(8) C11 P1 Ru1 123.16(8) S1 P1 Ru1 99.54(3) C31 P2 C41A 94.6(2) C31 P2 C41 108.9(2) C31 P2 S1 102.86(9) C41A P2 S1 104.77(18) C41 P2 S1 106.51(17) C31 P2 Ru1 123.51(8) C41A P2 Ru1 127.6(2) C41 P2 Ru1 112.7(2) S1 P2 Ru1 100.25(3) C2 C1 C5 107.2(2) C2 C1 C6 126.7(2) C5 C1 C6 124.2(2) C2 C1 Ru1 70.80(14) C5 C1 Ru1 72.65(14) C6 C1 Ru1 134.24(18) C3 C2 C1 108.7(2) C3 C2 C7 125.1(2) C1 C2 C7 125.8(2) C3 C2 Ru1 70.87(14) C1 C2 Ru1 71.46(14) C7 C2 Ru1 128.99(18) C2 C3 C4 106.9(2) C2 C3 C8 127.7(2) C4 C3 C8 125.0(2) C2 C3 Ru1 71.39(14) C4 C3 Ru1 72.27(14) C8 C3 Ru1 127.04(18) C5 C4 C3 108.9(2) C5 C4 C9 126.1(2) C3 C4 C9 125.0(2) C5 C4 Ru1 72.58(14) C3 C4 Ru1 69.82(14) C9 C4 Ru1 126.15(18) C4 C5 C1 108.2(2) C4 C5 C10 124.9(2) C1 C5 C10 126.1(2) C4 C5 Ru1 70.93(14) C1 C5 Ru1 69.76(14) C10 C5 Ru1 132.71(17) C1 C6 H6A 109.5 C1 C6 H6B 109.5 H6A C6 H6B 109.5 C1 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C2 C7 H7A 109.5 C2 C7 H7B 109.5 H7A C7 H7B 109.5 C2 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 C3 C8 H8A 109.5 C3 C8 H8B 109.5 H8A C8 H8B 109.5 C3 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C4 C9 H9A 109.5 C4 C9 H9B 109.5 H9A C9 H9B 109.5 C4 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C5 C10 H10A 109.5 C5 C10 H10B 109.5 H10A C10 H10B 109.5 C5 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C12 C11 C16 111.3(2) C12 C11 P1 115.23(17) C16 C11 P1 108.13(16) C12 C11 H11A 107.3 C16 C11 H11A 107.3 P1 C11 H11A 107.3 C11 C12 C13 110.7(2) C11 C12 H12A 109.5 C13 C12 H12A 109.5 C11 C12 H12B 109.5 C13 C12 H12B 109.5 H12A C12 H12B 108.1 C14 C13 C12 111.6(2) C14 C13 H13A 109.3 C12 C13 H13A 109.3 C14 C13 H13B 109.3 C12 C13 H13B 109.3 H13A C13 H13B 108.0 C15 C14 C13 110.5(2) C15 C14 H14A 109.6 C13 C14 H14A 109.6 C15 C14 H14B 109.6 C13 C14 H14B 109.6 H14A C14 H14B 108.1 C14 C15 C16 111.5(2) C14 C15 H15A 109.3 C16 C15 H15A 109.3 C14 C15 H15B 109.3 C16 C15 H15B 109.3 H15A C15 H15B 108.0 C15 C16 C11 111.8(2) C15 C16 H16A 109.3 C11 C16 H16A 109.3 C15 C16 H16B 109.3 C11 C16 H16B 109.3 H16A C16 H16B 107.9 C26 C21 C22 110.0(2) C26 C21 P1 115.49(17) C22 C21 P1 112.18(17) C26 C21 H21A 106.2 C22 C21 H21A 106.2 P1 C21 H21A 106.2 C23 C22 C21 110.8(2) C23 C22 H22A 109.5 C21 C22 H22A 109.5 C23 C22 H22B 109.5 C21 C22 H22B 109.5 H22A C22 H22B 108.1 C24 C23 C22 111.5(2) C24 C23 H23A 109.3 C22 C23 H23A 109.3 C24 C23 H23B 109.3 C22 C23 H23B 109.3 H23A C23 H23B 108.0 C23 C24 C25 110.9(2) C23 C24 H24A 109.5 C25 C24 H24A 109.5 C23 C24 H24B 109.5 C25 C24 H24B 109.5 H24A C24 H24B 108.0 C24 C25 C26 111.1(3) C24 C25 H25A 109.4 C26 C25 H25A 109.4 C24 C25 H25B 109.4 C26 C25 H25B 109.4 H25A C25 H25B 108.0 C21 C26 C25 110.6(2) C21 C26 H26A 109.5 C25 C26 H26A 109.5 C21 C26 H26B 109.5 C25 C26 H26B 109.5 H26A C26 H26B 108.1 C32 C31 C36 108.9(2) C32 C31 P2 112.52(17) C36 C31 P2 114.94(18) C32 C31 H31A 106.6 C36 C31 H31A 106.6 P2 C31 H31A 106.6 C31 C32 C33 111.1(2) C31 C32 H32A 109.4 C33 C32 H32A 109.4 C31 C32 H32B 109.4 C33 C32 H32B 109.4 H32A C32 H32B 108.0 C34 C33 C32 110.7(2) C34 C33 H33A 109.5 C32 C33 H33A 109.5 C34 C33 H33B 109.5 C32 C33 H33B 109.5 H33A C33 H33B 108.1 C33 C34 C35 110.3(2) C33 C34 H34A 109.6 C35 C34 H34A 109.6 C33 C34 H34B 109.6 C35 C34 H34B 109.6 H34A C34 H34B 108.1 C34 C35 C36 112.5(2) C34 C35 H35A 109.1 C36 C35 H35A 109.1 C34 C35 H35B 109.1 C36 C35 H35B 109.1 H35A C35 H35B 107.8 C31 C36 C35 111.3(2) C31 C36 H36A 109.4 C35 C36 H36A 109.4 C31 C36 H36B 109.4 C35 C36 H36B 109.4 H36A C36 H36B 108.0 C46 C41 C42 111.6(5) C46 C41 P2 117.3(4) C42 C41 P2 110.4(4) C46 C41 H41A 105.5 C42 C41 H41A 105.5 P2 C41 H41A 105.5 C41 C42 C43 106.8(5) C41 C42 H42A 110.4 C43 C42 H42A 110.4 C41 C42 H42B 110.4 C43 C42 H42B 110.4 H42A C42 H42B 108.6 C44 C43 C42 110.5(6) C44 C43 H43A 109.6 C42 C43 H43A 109.6 C44 C43 H43B 109.6 C42 C43 H43B 109.6 H43A C43 H43B 108.1 C43 C44 C45 108.3(6) C43 C44 H44A 110.0 C45 C44 H44A 110.0 C43 C44 H44B 110.0 C45 C44 H44B 110.0 H44A C44 H44B 108.4 C46 C45 C44 111.3(6) C46 C45 H45A 109.4 C44 C45 H45A 109.4 C46 C45 H45B 109.4 C44 C45 H45B 109.4 H45A C45 H45B 108.0 C41 C46 C45 109.0(6) C41 C46 H46A 109.9 C45 C46 H46A 109.9 C41 C46 H46B 109.9 C45 C46 H46B 109.9 H46A C46 H46B 108.3 C46A C41A C42A 110.7(5) C46A C41A P2 116.1(4) C42A C41A P2 108.6(4) C46A C41A H41B 107.0 C42A C41A H41B 107.0 P2 C41A H41B 107.0 C41A C42A C43A 110.4(6) C41A C42A H42C 109.6 C43A C42A H42C 109.6 C41A C42A H42D 109.6 C43A C42A H42D 109.6 H42C C42A H42D 108.1 C42A C43A C44A 106.4(6) C42A C43A H43C 110.4 C44A C43A H43C 110.4 C42A C43A H43D 110.4 C44A C43A H43D 110.4 H43C C43A H43D 108.6 C45A C44A C43A 110.4(6) C45A C44A H44C 109.6 C43A C44A H44C 109.6 C45A C44A H44D 109.6 C43A C44A H44D 109.6 H44C C44A H44D 108.1 C44A C45A C46A 111.7(6) C44A C45A H45C 109.3 C46A C45A H45C 109.3 C44A C45A H45D 109.3 C46A C45A H45D 109.3 H45C C45A H45D 107.9 C41A C46A C45A 109.5(5) C41A C46A H46C 109.8 C45A C46A H46C 109.8 C41A C46A H46D 109.8 C45A C46A H46D 109.8 H46C C46A H46D 108.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 C3 2.205(2) Ru1 C2 2.212(2) Ru1 C1 2.221(2) Ru1 C4 2.238(2) Ru1 C5 2.259(2) Ru1 P2 2.3022(7) Ru1 P1 2.3153(6) Ru1 Cl1 2.4484(6) S1 P2 2.1263(9) S1 P1 2.1362(9) P1 C21 1.868(2) P1 C11 1.870(2) P2 C31 1.855(3) P2 C41A 1.870(5) P2 C41 1.879(5) C1 C2 1.434(3) C1 C5 1.444(3) C1 C6 1.498(4) C2 C3 1.428(3) C2 C7 1.503(3) C3 C4 1.444(3) C3 C8 1.493(3) C4 C5 1.408(3) C4 C9 1.499(3) C5 C10 1.500(3) C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 C12 1.523(4) C11 C16 1.536(3) C11 H11A 1.0000 C12 C13 1.527(4) C12 H12A 0.9900 C12 H12B 0.9900 C13 C14 1.525(4) C13 H13A 0.9900 C13 H13B 0.9900 C14 C15 1.505(4) C14 H14A 0.9900 C14 H14B 0.9900 C15 C16 1.525(3) C15 H15A 0.9900 C15 H15B 0.9900 C16 H16A 0.9900 C16 H16B 0.9900 C21 C26 1.523(4) C21 C22 1.535(3) C21 H21A 1.0000 C22 C23 1.532(4) C22 H22A 0.9900 C22 H22B 0.9900 C23 C24 1.515(4) C23 H23A 0.9900 C23 H23B 0.9900 C24 C25 1.521(4) C24 H24A 0.9900 C24 H24B 0.9900 C25 C26 1.535(4) C25 H25A 0.9900 C25 H25B 0.9900 C26 H26A 0.9900 C26 H26B 0.9900 C31 C32 1.524(4) C31 C36 1.533(4) C31 H31A 1.0000 C32 C33 1.530(4) C32 H32A 0.9900 C32 H32B 0.9900 C33 C34 1.518(4) C33 H33A 0.9900 C33 H33B 0.9900 C34 C35 1.519(4) C34 H34A 0.9900 C34 H34B 0.9900 C35 C36 1.537(4) C35 H35A 0.9900 C35 H35B 0.9900 C36 H36A 0.9900 C36 H36B 0.9900 C41 C46 1.520(8) C41 C42 1.530(8) C41 H41A 1.0000 C42 C43 1.581(10) C42 H42A 0.9900 C42 H42B 0.9900 C43 C44 1.500(11) C43 H43A 0.9900 C43 H43B 0.9900 C44 C45 1.540(10) C44 H44A 0.9900 C44 H44B 0.9900 C45 C46 1.524(10) C45 H45A 0.9900 C45 H45B 0.9900 C46 H46A 0.9900 C46 H46B 0.9900 C41A C46A 1.524(9) C41A C42A 1.536(8) C41A H41B 1.0000 C42A C43A 1.543(10) C42A H42C 0.9900 C42A H42D 0.9900 C43A C44A 1.600(11) C43A H43C 0.9900 C43A H43D 0.9900 C44A C45A 1.498(9) C44A H44C 0.9900 C44A H44D 0.9900 C45A C46A 1.559(9) C45A H45C 0.9900 C45A H45D 0.9900 C46A H46C 0.9900 C46A H46D 0.9900 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 C5 C1 C2 C3 -2.6(3) C6 C1 C2 C3 -167.2(2) Ru1 C1 C2 C3 61.40(17) C5 C1 C2 C7 170.8(2) C6 C1 C2 C7 6.2(4) Ru1 C1 C2 C7 -125.2(3) C5 C1 C2 Ru1 -64.01(17) C6 C1 C2 Ru1 131.4(3) C1 C2 C3 C4 2.2(3) C7 C2 C3 C4 -171.2(2) Ru1 C2 C3 C4 63.99(17) C1 C2 C3 C8 175.3(2) C7 C2 C3 C8 1.9(4) Ru1 C2 C3 C8 -122.9(3) C1 C2 C3 Ru1 -61.77(17) C7 C2 C3 Ru1 124.8(3) C2 C3 C4 C5 -1.0(3) C8 C3 C4 C5 -174.3(2) Ru1 C3 C4 C5 62.43(18) C2 C3 C4 C9 175.9(2) C8 C3 C4 C9 2.6(4) Ru1 C3 C4 C9 -120.7(3) C2 C3 C4 Ru1 -63.41(17) C8 C3 C4 Ru1 123.2(3) C3 C4 C5 C1 -0.6(3) C9 C4 C5 C1 -177.5(2) Ru1 C4 C5 C1 60.07(17) C3 C4 C5 C10 170.0(2) C9 C4 C5 C10 -6.9(4) Ru1 C4 C5 C10 -129.3(2) C3 C4 C5 Ru1 -60.70(17) C9 C4 C5 Ru1 122.4(3) C2 C1 C5 C4 2.0(3) C6 C1 C5 C4 167.0(2) Ru1 C1 C5 C4 -60.80(17) C2 C1 C5 C10 -168.5(2) C6 C1 C5 C10 -3.4(4) Ru1 C1 C5 C10 128.8(2) C2 C1 C5 Ru1 62.79(17) C6 C1 C5 Ru1 -132.2(3) C21 P1 C11 C12 -133.17(19) S1 P1 C11 C12 -26.5(2) Ru1 P1 C11 C12 86.0(2) C21 P1 C11 C16 101.57(18) S1 P1 C11 C16 -151.76(15) Ru1 P1 C11 C16 -39.3(2) C16 C11 C12 C13 -54.0(3) P1 C11 C12 C13 -177.57(18) C11 C12 C13 C14 56.4(3) C12 C13 C14 C15 -57.6(3) C13 C14 C15 C16 56.3(3) C14 C15 C16 C11 -54.8(3) C12 C11 C16 C15 53.5(3) P1 C11 C16 C15 -179.00(18) C11 P1 C21 C26 70.8(2) S1 P1 C21 C26 -37.9(2) Ru1 P1 C21 C26 -147.32(16) C11 P1 C21 C22 -56.3(2) S1 P1 C21 C22 -165.10(16) Ru1 P1 C21 C22 85.52(18) C26 C21 C22 C23 56.8(3) P1 C21 C22 C23 -173.12(18) C21 C22 C23 C24 -56.1(3) C22 C23 C24 C25 55.5(3) C23 C24 C25 C26 -56.0(3) C22 C21 C26 C25 -57.4(3) P1 C21 C26 C25 174.4(2) C24 C25 C26 C21 57.3(3) C41A P2 C31 C32 177.2(3) C41 P2 C31 C32 170.8(3) S1 P2 C31 C32 -76.53(19) Ru1 P2 C31 C32 35.2(2) C41A P2 C31 C36 -57.3(3) C41 P2 C31 C36 -63.7(3) S1 P2 C31 C36 49.0(2) Ru1 P2 C31 C36 160.67(18) C36 C31 C32 C33 58.8(3) P2 C31 C32 C33 -172.54(19) C31 C32 C33 C34 -59.8(3) C32 C33 C34 C35 56.1(3) C33 C34 C35 C36 -54.0(3) C32 C31 C36 C35 -55.8(3) P2 C31 C36 C35 176.9(2) C34 C35 C36 C31 54.6(4) C31 P2 C41 C46 87.0(6) C41A P2 C41 C46 62.5(11) S1 P2 C41 C46 -23.3(6) Ru1 P2 C41 C46 -132.2(5) C31 P2 C41 C42 -42.4(5) C41A P2 C41 C42 -66.9(11) S1 P2 C41 C42 -152.7(4) Ru1 P2 C41 C42 98.3(5) C46 C41 C42 C43 59.4(8) P2 C41 C42 C43 -168.2(5) C41 C42 C43 C44 -60.8(9) C42 C43 C44 C45 60.9(9) C43 C44 C45 C46 -59.9(9) C42 C41 C46 C45 -59.3(9) P2 C41 C46 C45 171.9(5) C44 C45 C46 C41 58.3(9) C31 P2 C41A C46A 135.6(6) C41 P2 C41A C46A -67.6(11) S1 P2 C41A C46A 31.0(6) Ru1 P2 C41A C46A -84.8(6) C31 P2 C41A C42A -99.0(5) C41 P2 C41A C42A 57.8(10) S1 P2 C41A C42A 156.4(4) Ru1 P2 C41A C42A 40.5(6) C46A C41A C42A C43A -61.9(9) P2 C41A C42A C43A 169.6(5) C41A C42A C43A C44A 60.7(8) C42A C43A C44A C45A -59.7(9) C43A C44A C45A C46A 58.5(9) C42A C41A C46A C45A 56.9(9) P2 C41A C46A C45A -178.8(5) C44A C45A C46A C41A -56.6(9)